Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 884. 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 15-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 3\Cheletropic TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.28435 0.13762 -0.61517 O -2.20752 0.9243 0.76321 O -2.09553 -1.26603 0.1052 C 1.20469 1.94906 0.48319 C 1.11718 0.8824 1.37176 C 1.18007 -0.50796 0.87111 C 1.43136 0.44308 -1.42058 C 1.35733 1.73168 -0.88546 H 1.15198 2.96253 0.85974 H 0.99473 1.08593 2.42904 H 1.55175 0.34702 -2.49416 H 1.4211 2.58372 -1.55014 C 1.35263 -0.70151 -0.6075 C 1.43276 -1.90987 -1.18757 H 1.38273 -2.83329 -0.63344 C 1.07003 -1.51179 1.75283 H 0.94245 -1.30595 2.80873 H 1.0972 -2.55152 1.46909 H 1.55591 -2.00706 -2.26017 Add virtual bond connecting atoms C5 and O2 Dist= 6.39D+00. Add virtual bond connecting atoms C6 and O3 Dist= 6.52D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5889 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.589 calculate D2E/DX2 analytically ! ! R3 R(2,5) 3.3802 calculate D2E/DX2 analytically ! ! R4 R(3,6) 3.4483 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.391 calculate D2E/DX2 analytically ! ! R6 R(4,8) 1.3942 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.0824 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4791 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.0836 calculate D2E/DX2 analytically ! ! R10 R(6,13) 1.5012 calculate D2E/DX2 analytically ! ! R11 R(6,16) 1.3406 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3973 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0846 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.4062 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0825 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3428 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0781 calculate D2E/DX2 analytically ! ! R18 R(14,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0833 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0781 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 92.1968 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 101.3965 calculate D2E/DX2 analytically ! ! A3 A(1,3,6) 91.1101 calculate D2E/DX2 analytically ! ! A4 A(5,4,8) 120.9579 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 119.5162 calculate D2E/DX2 analytically ! ! A6 A(8,4,9) 119.5258 calculate D2E/DX2 analytically ! ! A7 A(2,5,4) 86.4092 calculate D2E/DX2 analytically ! ! A8 A(2,5,6) 89.5724 calculate D2E/DX2 analytically ! ! A9 A(2,5,10) 93.5655 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 120.1272 calculate D2E/DX2 analytically ! ! A11 A(4,5,10) 119.0998 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 120.7711 calculate D2E/DX2 analytically ! ! A13 A(3,6,5) 103.9717 calculate D2E/DX2 analytically ! ! A14 A(3,6,13) 82.0721 calculate D2E/DX2 analytically ! ! A15 A(3,6,16) 84.4622 calculate D2E/DX2 analytically ! ! A16 A(5,6,13) 117.3538 calculate D2E/DX2 analytically ! ! A17 A(5,6,16) 118.5394 calculate D2E/DX2 analytically ! ! A18 A(13,6,16) 124.1044 calculate D2E/DX2 analytically ! ! A19 A(8,7,11) 117.8179 calculate D2E/DX2 analytically ! ! A20 A(8,7,13) 121.7526 calculate D2E/DX2 analytically ! ! A21 A(11,7,13) 120.4294 calculate D2E/DX2 analytically ! ! A22 A(4,8,7) 121.7059 calculate D2E/DX2 analytically ! ! A23 A(4,8,12) 119.1103 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 119.1837 calculate D2E/DX2 analytically ! ! A25 A(6,13,7) 118.0998 calculate D2E/DX2 analytically ! ! A26 A(6,13,14) 123.2569 calculate D2E/DX2 analytically ! ! A27 A(7,13,14) 118.6432 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 123.0917 calculate D2E/DX2 analytically ! ! A29 A(13,14,19) 120.9914 calculate D2E/DX2 analytically ! ! A30 A(15,14,19) 115.9167 calculate D2E/DX2 analytically ! ! A31 A(6,16,17) 120.5605 calculate D2E/DX2 analytically ! ! A32 A(6,16,18) 123.1604 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 116.2786 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 77.1997 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -69.6032 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,4) 80.6431 calculate D2E/DX2 analytically ! ! D4 D(1,2,5,6) -39.5815 calculate D2E/DX2 analytically ! ! D5 D(1,2,5,10) -160.3887 calculate D2E/DX2 analytically ! ! D6 D(1,3,6,5) 44.95 calculate D2E/DX2 analytically ! ! D7 D(1,3,6,13) -71.3719 calculate D2E/DX2 analytically ! ! D8 D(1,3,6,16) 163.0177 calculate D2E/DX2 analytically ! ! D9 D(8,4,5,2) -87.6631 calculate D2E/DX2 analytically ! ! D10 D(8,4,5,6) -0.2459 calculate D2E/DX2 analytically ! ! D11 D(8,4,5,10) -179.7483 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,2) 92.2428 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) 179.66 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,10) 0.1576 calculate D2E/DX2 analytically ! ! D15 D(5,4,8,7) -0.1343 calculate D2E/DX2 analytically ! ! D16 D(5,4,8,12) 179.9294 calculate D2E/DX2 analytically ! ! D17 D(9,4,8,7) 179.9598 calculate D2E/DX2 analytically ! ! D18 D(9,4,8,12) 0.0235 calculate D2E/DX2 analytically ! ! D19 D(2,5,6,3) -2.03 calculate D2E/DX2 analytically ! ! D20 D(2,5,6,13) 86.1758 calculate D2E/DX2 analytically ! ! D21 D(2,5,6,16) -93.2969 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,3) -87.6284 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,13) 0.5773 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,16) -178.8954 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,3) 91.8656 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,13) -179.9287 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,16) 0.5986 calculate D2E/DX2 analytically ! ! D28 D(3,6,13,7) 101.1306 calculate D2E/DX2 analytically ! ! D29 D(3,6,13,14) -78.7585 calculate D2E/DX2 analytically ! ! D30 D(5,6,13,7) -0.5478 calculate D2E/DX2 analytically ! ! D31 D(5,6,13,14) 179.563 calculate D2E/DX2 analytically ! ! D32 D(16,6,13,7) 178.8927 calculate D2E/DX2 analytically ! ! D33 D(16,6,13,14) -0.9964 calculate D2E/DX2 analytically ! ! D34 D(3,6,16,17) -103.1827 calculate D2E/DX2 analytically ! ! D35 D(3,6,16,18) 76.5543 calculate D2E/DX2 analytically ! ! D36 D(5,6,16,17) -0.274 calculate D2E/DX2 analytically ! ! D37 D(5,6,16,18) 179.463 calculate D2E/DX2 analytically ! ! D38 D(13,6,16,17) -179.7083 calculate D2E/DX2 analytically ! ! D39 D(13,6,16,18) 0.0286 calculate D2E/DX2 analytically ! ! D40 D(11,7,8,4) -179.9083 calculate D2E/DX2 analytically ! ! D41 D(11,7,8,12) 0.028 calculate D2E/DX2 analytically ! ! D42 D(13,7,8,4) 0.1545 calculate D2E/DX2 analytically ! ! D43 D(13,7,8,12) -179.9093 calculate D2E/DX2 analytically ! ! D44 D(8,7,13,6) 0.199 calculate D2E/DX2 analytically ! ! D45 D(8,7,13,14) -179.9067 calculate D2E/DX2 analytically ! ! D46 D(11,7,13,6) -179.7367 calculate D2E/DX2 analytically ! ! D47 D(11,7,13,14) 0.1577 calculate D2E/DX2 analytically ! ! D48 D(6,13,14,15) -0.2334 calculate D2E/DX2 analytically ! ! D49 D(6,13,14,19) 179.9051 calculate D2E/DX2 analytically ! ! D50 D(7,13,14,15) 179.878 calculate D2E/DX2 analytically ! ! D51 D(7,13,14,19) 0.0165 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 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 16 0 -2.284350 0.137618 -0.615167 2 8 0 -2.207518 0.924304 0.763212 3 8 0 -2.095532 -1.266031 0.105204 4 6 0 1.204686 1.949061 0.483188 5 6 0 1.117176 0.882398 1.371755 6 6 0 1.180066 -0.507955 0.871113 7 6 0 1.431360 0.443081 -1.420583 8 6 0 1.357327 1.731682 -0.885462 9 1 0 1.151983 2.962528 0.859742 10 1 0 0.994734 1.085928 2.429042 11 1 0 1.551750 0.347019 -2.494162 12 1 0 1.421095 2.583722 -1.550138 13 6 0 1.352625 -0.701513 -0.607496 14 6 0 1.432758 -1.909874 -1.187571 15 1 0 1.382731 -2.833288 -0.633442 16 6 0 1.070026 -1.511787 1.752829 17 1 0 0.942449 -1.305949 2.808728 18 1 0 1.097197 -2.551522 1.469094 19 1 0 1.555909 -2.007061 -2.260166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.588933 0.000000 3 O 1.588967 2.289778 0.000000 4 C 4.081799 3.573748 4.622892 0.000000 5 C 4.009107 3.380188 4.067111 1.391035 0.000000 6 C 3.824653 3.679502 3.448309 2.487573 1.479080 7 C 3.814250 4.271062 4.205717 2.437971 2.844093 8 C 3.984459 4.009751 4.678668 1.394186 2.423630 9 H 4.686561 3.930639 5.384830 1.082444 2.142501 10 H 4.573718 3.613244 4.525669 2.139025 1.083638 11 H 4.276697 5.007578 4.760389 3.398765 3.926933 12 H 4.537391 4.612167 5.470596 2.141038 3.394750 13 C 3.732531 4.146895 3.566007 2.870021 2.545907 14 C 4.282145 5.008965 3.812431 4.211274 3.800858 15 H 4.719544 5.381452 3.885898 4.914206 4.230562 16 C 4.424905 4.201925 3.577125 3.688847 2.424781 17 H 4.921298 4.368118 4.066935 4.008989 2.623792 18 H 4.796924 4.847760 3.702189 4.608559 3.435357 19 H 4.696090 5.647752 4.413289 4.827033 4.661793 6 7 8 9 10 6 C 0.000000 7 C 2.493890 0.000000 8 C 2.851833 1.397257 0.000000 9 H 3.470615 3.409626 2.145434 0.000000 10 H 2.236505 3.927277 3.396234 2.451338 0.000000 11 H 3.492020 1.084571 2.131433 4.271928 5.009410 12 H 3.934338 2.144582 1.082512 2.454269 4.273060 13 C 1.501175 1.406202 2.449025 3.951992 3.541694 14 C 2.503480 2.364465 3.654845 5.292507 4.716628 15 H 2.777037 3.369948 4.571992 5.989518 4.988948 16 C 1.340601 3.744678 4.190849 4.563312 2.685341 17 H 2.108935 4.602740 4.800663 4.697057 2.422389 18 H 2.130872 4.174871 4.894634 5.547888 3.763382 19 H 3.491917 2.592992 3.988414 5.881649 5.645367 11 12 13 14 15 11 H 0.000000 12 H 2.431274 0.000000 13 C 2.167621 3.418484 0.000000 14 C 2.610537 4.508214 1.342775 0.000000 15 H 3.688523 5.494161 2.132145 1.078079 0.000000 16 C 4.660917 5.273143 2.511482 2.989314 2.745622 17 H 5.587861 5.861600 3.493447 4.071306 3.791457 18 H 4.931081 5.965853 2.792849 2.753576 2.140462 19 H 2.365685 4.647322 2.115915 1.084007 1.832723 16 17 18 19 16 C 0.000000 17 H 1.083313 0.000000 18 H 1.078097 1.835761 0.000000 19 H 4.072531 5.153793 3.796608 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 16 0 2.284350 -0.137618 -0.615167 2 8 0 2.207518 -0.924304 0.763212 3 8 0 2.095532 1.266031 0.105204 4 6 0 -1.204686 -1.949061 0.483188 5 6 0 -1.117176 -0.882398 1.371755 6 6 0 -1.180066 0.507955 0.871113 7 6 0 -1.431360 -0.443081 -1.420583 8 6 0 -1.357327 -1.731682 -0.885462 9 1 0 -1.151983 -2.962528 0.859742 10 1 0 -0.994734 -1.085928 2.429042 11 1 0 -1.551750 -0.347019 -2.494162 12 1 0 -1.421095 -2.583722 -1.550138 13 6 0 -1.352625 0.701513 -0.607496 14 6 0 -1.432758 1.909874 -1.187571 15 1 0 -1.382731 2.833288 -0.633442 16 6 0 -1.070026 1.511787 1.752829 17 1 0 -0.942449 1.305949 2.808728 18 1 0 -1.097197 2.551522 1.469094 19 1 0 -1.555909 2.007061 -2.260166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1763679 0.7624497 0.6880252 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 329.6221243633 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) = 0.681018505634E-01 A.U. after 20 cycles NFock= 19 Conv=0.64D-08 -V/T= 1.0020 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=1.16D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.49D-04 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.12D-07 Max=9.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.97D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.49D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.10D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.71D-09 Max=2.53D-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 -- -1.12001 -1.08784 -1.00767 -0.98931 -0.98210 Alpha occ. eigenvalues -- -0.88941 -0.83609 -0.77582 -0.76214 -0.71228 Alpha occ. eigenvalues -- -0.62177 -0.60190 -0.58525 -0.55506 -0.52066 Alpha occ. eigenvalues -- -0.51294 -0.51072 -0.50332 -0.50264 -0.48620 Alpha occ. eigenvalues -- -0.48334 -0.44056 -0.42680 -0.40542 -0.39295 Alpha occ. eigenvalues -- -0.39176 -0.38980 -0.38815 -0.30141 Alpha virt. eigenvalues -- -0.07060 -0.03184 -0.00862 0.02266 0.04280 Alpha virt. eigenvalues -- 0.04434 0.10101 0.13967 0.14609 0.14651 Alpha virt. eigenvalues -- 0.15244 0.15885 0.17046 0.17435 0.17672 Alpha virt. eigenvalues -- 0.18722 0.18808 0.19972 0.20503 0.21574 Alpha virt. eigenvalues -- 0.22045 0.22373 0.22790 0.22891 0.23118 Alpha virt. eigenvalues -- 0.23391 0.23599 0.24662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.832174 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.586926 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.581646 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.208959 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083936 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.983531 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.234380 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.102087 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847883 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850727 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850653 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863460 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.929480 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.372778 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838180 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.301533 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843082 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841527 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.847060 Mulliken charges: 1 1 S 1.167826 2 O -0.586926 3 O -0.581646 4 C -0.208959 5 C -0.083936 6 C 0.016469 7 C -0.234380 8 C -0.102087 9 H 0.152117 10 H 0.149273 11 H 0.149347 12 H 0.136540 13 C 0.070520 14 C -0.372778 15 H 0.161820 16 C -0.301533 17 H 0.156918 18 H 0.158473 19 H 0.152940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.167826 2 O -0.586926 3 O -0.581646 4 C -0.056842 5 C 0.065337 6 C 0.016469 7 C -0.085033 8 C 0.034453 13 C 0.070520 14 C -0.058018 16 C 0.013859 APT charges: 1 1 S 1.167826 2 O -0.586926 3 O -0.581646 4 C -0.208959 5 C -0.083936 6 C 0.016469 7 C -0.234380 8 C -0.102087 9 H 0.152117 10 H 0.149273 11 H 0.149347 12 H 0.136540 13 C 0.070520 14 C -0.372778 15 H 0.161820 16 C -0.301533 17 H 0.156918 18 H 0.158473 19 H 0.152940 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.167826 2 O -0.586926 3 O -0.581646 4 C -0.056842 5 C 0.065337 6 C 0.016469 7 C -0.085033 8 C 0.034453 13 C 0.070520 14 C -0.058018 16 C 0.013859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7045 Y= -0.8492 Z= -4.5018 Tot= 4.6351 N-N= 3.296221243633D+02 E-N=-5.889304832134D+02 KE=-3.381090621526D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 17.566 -3.169 138.244 5.681 -5.041 102.162 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 16 0.023710307 -0.051500641 0.174078457 2 8 -0.009887102 -0.012807033 -0.097999450 3 8 -0.014123178 0.064011461 -0.075187698 4 6 -0.006760199 -0.026071952 0.065546656 5 6 0.004083136 0.026520270 -0.034763058 6 6 0.000137342 0.010600131 -0.003781891 7 6 -0.001873921 0.083959243 -0.006654123 8 6 0.006602047 -0.044030952 -0.056104321 9 1 -0.000287205 0.003721163 0.001436167 10 1 -0.000541286 -0.004806723 0.001204577 11 1 0.001052422 -0.002614566 -0.002227370 12 1 0.000635006 0.003452524 -0.002657082 13 6 -0.003125394 -0.030194217 0.034594491 14 6 0.000382384 -0.007640494 -0.000536776 15 1 -0.000024023 -0.001626403 -0.002108439 16 6 0.001753201 -0.000054024 -0.000021179 17 1 -0.000754040 -0.004968254 0.000452901 18 1 -0.000920297 -0.001360184 0.002259529 19 1 -0.000059200 -0.004589349 0.002468609 ------------------------------------------------------------------- Cartesian Forces: Max 0.174078457 RMS 0.036263720 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092779677 RMS 0.017273298 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00783 -0.00238 0.00043 0.00084 0.00143 Eigenvalues --- 0.00345 0.00580 0.00895 0.01274 0.01652 Eigenvalues --- 0.01816 0.01837 0.01929 0.02112 0.02438 Eigenvalues --- 0.02611 0.02923 0.03229 0.04672 0.07223 Eigenvalues --- 0.08586 0.08652 0.10485 0.10730 0.11126 Eigenvalues --- 0.11246 0.11389 0.11569 0.12005 0.12717 Eigenvalues --- 0.14699 0.16020 0.18135 0.22349 0.26121 Eigenvalues --- 0.26776 0.26998 0.27039 0.27607 0.27791 Eigenvalues --- 0.27944 0.28448 0.31474 0.35965 0.38297 Eigenvalues --- 0.45829 0.52389 0.53183 0.63751 0.76340 Eigenvalues --- 0.78357 Eigenvectors required to have negative eigenvalues: R4 R3 A2 A3 D1 1 -0.43259 0.42080 -0.26320 0.24657 -0.23947 A8 D28 D2 A13 D29 1 0.23442 -0.22686 -0.22643 -0.21833 -0.21157 RFO step: Lambda0=6.089659340D-05 Lambda=-1.00047678D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.07924577 RMS(Int)= 0.00306488 Iteration 2 RMS(Cart)= 0.00273477 RMS(Int)= 0.00045172 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00045165 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00265 -0.09278 0.00000 -0.12479 -0.12409 2.87856 R2 3.00271 -0.09265 0.00000 -0.12366 -0.12349 2.87923 R3 6.38763 -0.00085 0.00000 0.11786 0.11775 6.50538 R4 6.51636 0.00107 0.00000 -0.08839 -0.08841 6.42795 R5 2.62868 -0.03215 0.00000 -0.02925 -0.02935 2.59933 R6 2.63463 0.04102 0.00000 0.03502 0.03508 2.66971 R7 2.04552 0.00400 0.00000 0.00506 0.00506 2.05058 R8 2.79506 -0.00121 0.00000 -0.00184 -0.00259 2.79246 R9 2.04778 0.00033 0.00000 0.00269 0.00269 2.05047 R10 2.83681 -0.00767 0.00000 -0.00734 -0.00740 2.82941 R11 2.53337 0.00654 0.00000 0.00231 0.00231 2.53568 R12 2.64043 -0.04581 0.00000 -0.03694 -0.03678 2.60365 R13 2.04954 0.00255 0.00000 0.00306 0.00306 2.05260 R14 2.65734 0.04690 0.00000 0.03680 0.03691 2.69424 R15 2.04565 0.00439 0.00000 0.00482 0.00482 2.05047 R16 2.53748 0.01256 0.00000 0.00267 0.00267 2.54014 R17 2.03727 0.00031 0.00000 0.00131 0.00131 2.03858 R18 2.04848 -0.00204 0.00000 -0.00317 -0.00317 2.04531 R19 2.04717 -0.00041 0.00000 -0.00124 -0.00124 2.04592 R20 2.03731 0.00069 0.00000 0.00142 0.00142 2.03873 A1 1.60914 0.05198 0.00000 0.11820 0.12000 1.72914 A2 1.76970 -0.01098 0.00000 -0.03330 -0.03261 1.73709 A3 1.59017 -0.01552 0.00000 -0.04251 -0.04080 1.54937 A4 2.11111 0.00917 0.00000 0.00675 0.00643 2.11754 A5 2.08595 -0.00465 0.00000 0.00389 0.00405 2.09000 A6 2.08612 -0.00453 0.00000 -0.01066 -0.01050 2.07561 A7 1.50812 0.00194 0.00000 0.04387 0.04402 1.55214 A8 1.56333 -0.00269 0.00000 -0.05956 -0.06058 1.50276 A9 1.63303 0.00043 0.00000 0.01755 0.01822 1.65124 A10 2.09662 0.00221 0.00000 0.00407 0.00431 2.10093 A11 2.07868 -0.00505 0.00000 -0.00131 -0.00147 2.07721 A12 2.10785 0.00284 0.00000 -0.00275 -0.00284 2.10502 A13 1.81465 -0.00103 0.00000 0.07229 0.07154 1.88618 A14 1.43243 -0.00071 0.00000 -0.02483 -0.02388 1.40854 A15 1.47414 -0.00058 0.00000 -0.03842 -0.03899 1.43515 A16 2.04821 -0.00281 0.00000 -0.00274 -0.00301 2.04520 A17 2.06890 0.01247 0.00000 0.01442 0.01489 2.08379 A18 2.16603 -0.00966 0.00000 -0.01163 -0.01184 2.15419 A19 2.05631 0.00466 0.00000 0.01401 0.01402 2.07033 A20 2.12498 -0.00439 0.00000 -0.00136 -0.00138 2.12360 A21 2.10189 -0.00027 0.00000 -0.01265 -0.01264 2.08925 A22 2.12417 -0.00543 0.00000 -0.00642 -0.00649 2.11767 A23 2.07887 0.00272 0.00000 -0.00453 -0.00450 2.07436 A24 2.08015 0.00271 0.00000 0.01096 0.01098 2.09113 A25 2.06123 0.00126 0.00000 0.00006 -0.00018 2.06105 A26 2.15124 -0.01029 0.00000 -0.00687 -0.00676 2.14448 A27 2.07071 0.00903 0.00000 0.00682 0.00693 2.07764 A28 2.14836 0.00030 0.00000 0.00072 0.00072 2.14907 A29 2.11170 0.00476 0.00000 0.00970 0.00970 2.12140 A30 2.02313 -0.00506 0.00000 -0.01042 -0.01042 2.01271 A31 2.10418 0.00501 0.00000 0.00982 0.00982 2.11400 A32 2.14955 0.00017 0.00000 0.00145 0.00145 2.15100 A33 2.02944 -0.00519 0.00000 -0.01128 -0.01128 2.01817 D1 1.34739 0.00606 0.00000 -0.01100 -0.00992 1.33747 D2 -1.21481 -0.00725 0.00000 -0.02222 -0.02299 -1.23780 D3 1.40749 0.02302 0.00000 0.10685 0.10559 1.51308 D4 -0.69083 0.02068 0.00000 0.10017 0.10004 -0.59079 D5 -2.79931 0.01800 0.00000 0.10649 0.10659 -2.69272 D6 0.78453 -0.02487 0.00000 -0.00164 -0.00183 0.78269 D7 -1.24568 -0.02186 0.00000 0.00870 0.00920 -1.23647 D8 2.84520 -0.01218 0.00000 0.00602 0.00497 2.85017 D9 -1.53001 0.00193 0.00000 0.05990 0.06065 -1.46936 D10 -0.00429 -0.00025 0.00000 0.01607 0.01586 0.01157 D11 -3.13720 0.00015 0.00000 0.01541 0.01540 -3.12180 D12 1.60994 0.00173 0.00000 0.05280 0.05351 1.66345 D13 3.13566 -0.00045 0.00000 0.00897 0.00872 -3.13881 D14 0.00275 -0.00005 0.00000 0.00831 0.00825 0.01100 D15 -0.00234 0.00064 0.00000 0.00894 0.00922 0.00687 D16 3.14036 0.00034 0.00000 0.00202 0.00218 -3.14065 D17 3.14089 0.00084 0.00000 0.01603 0.01629 -3.12601 D18 0.00041 0.00054 0.00000 0.00911 0.00925 0.00966 D19 -0.03543 0.00217 0.00000 -0.03024 -0.03106 -0.06649 D20 1.50405 0.00018 0.00000 -0.02257 -0.02321 1.48084 D21 -1.62834 0.00016 0.00000 -0.02885 -0.02948 -1.65782 D22 -1.52940 0.00161 0.00000 -0.04609 -0.04623 -1.57563 D23 0.01008 -0.00038 0.00000 -0.03843 -0.03838 -0.02831 D24 -3.12231 -0.00040 0.00000 -0.04471 -0.04465 3.11622 D25 1.60336 0.00116 0.00000 -0.04541 -0.04575 1.55760 D26 -3.14035 -0.00083 0.00000 -0.03775 -0.03791 3.10493 D27 0.01045 -0.00085 0.00000 -0.04403 -0.04418 -0.03373 D28 1.76506 -0.00079 0.00000 0.10616 0.10595 1.87101 D29 -1.37459 -0.00107 0.00000 0.10070 0.10050 -1.27409 D30 -0.00956 0.00063 0.00000 0.03704 0.03713 0.02757 D31 3.13397 0.00034 0.00000 0.03158 0.03169 -3.11753 D32 3.12227 0.00078 0.00000 0.04385 0.04383 -3.11708 D33 -0.01739 0.00049 0.00000 0.03840 0.03839 0.02100 D34 -1.80088 0.00120 0.00000 -0.05150 -0.05081 -1.85169 D35 1.33612 0.00044 0.00000 -0.05362 -0.05293 1.28319 D36 -0.00478 0.00003 0.00000 0.01059 0.01022 0.00544 D37 3.13222 -0.00072 0.00000 0.00847 0.00810 3.14032 D38 -3.13650 -0.00004 0.00000 0.00379 0.00347 -3.13303 D39 0.00050 -0.00079 0.00000 0.00167 0.00135 0.00185 D40 -3.13999 -0.00001 0.00000 -0.00620 -0.00628 3.13692 D41 0.00049 0.00029 0.00000 0.00072 0.00082 0.00131 D42 0.00270 -0.00040 0.00000 -0.00971 -0.00968 -0.00698 D43 -3.14001 -0.00010 0.00000 -0.00279 -0.00259 3.14059 D44 0.00347 -0.00026 0.00000 -0.01410 -0.01426 -0.01079 D45 -3.13996 -0.00001 0.00000 -0.00892 -0.00905 3.13417 D46 -3.13700 -0.00066 0.00000 -0.01771 -0.01772 3.12847 D47 0.00275 -0.00042 0.00000 -0.01253 -0.01251 -0.00975 D48 -0.00407 0.00038 0.00000 0.00797 0.00798 0.00390 D49 3.13994 0.00028 0.00000 0.00768 0.00768 -3.13557 D50 3.13946 0.00010 0.00000 0.00250 0.00249 -3.14123 D51 0.00029 0.00000 0.00000 0.00220 0.00220 0.00249 Item Value Threshold Converged? Maximum Force 0.092780 0.000450 NO RMS Force 0.017273 0.000300 NO Maximum Displacement 0.385659 0.001800 NO RMS Displacement 0.078873 0.001200 NO Predicted change in Energy=-3.757493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.214877 -0.066464 -0.572569 2 8 0 -2.240454 0.833890 0.655869 3 8 0 -2.019150 -1.410195 0.118446 4 6 0 1.259531 1.970538 0.499978 5 6 0 1.125616 0.915718 1.372581 6 6 0 1.162668 -0.475133 0.874804 7 6 0 1.442860 0.490116 -1.421831 8 6 0 1.421127 1.759939 -0.887610 9 1 0 1.233410 2.987765 0.876882 10 1 0 0.984924 1.120965 2.428724 11 1 0 1.565172 0.379326 -2.495411 12 1 0 1.524063 2.621263 -1.539444 13 6 0 1.312244 -0.669183 -0.602271 14 6 0 1.332014 -1.882547 -1.180364 15 1 0 1.238321 -2.802209 -0.624313 16 6 0 1.059531 -1.489677 1.746904 17 1 0 0.944707 -1.306259 2.807714 18 1 0 1.077960 -2.527270 1.451987 19 1 0 1.446807 -1.998222 -2.250355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.523270 0.000000 3 O 1.523621 2.318127 0.000000 4 C 4.167882 3.683228 4.724899 0.000000 5 C 3.988381 3.442500 4.107588 1.375506 0.000000 6 C 3.697257 3.652768 3.401527 2.476123 1.477708 7 C 3.796059 4.242856 4.239003 2.432819 2.844384 8 C 4.081118 4.080082 4.785123 1.412751 2.430741 9 H 4.829069 4.093380 5.522357 1.085122 2.133241 10 H 4.544939 3.691679 4.557259 2.125381 1.085061 11 H 4.264366 4.961853 4.783513 3.405544 3.929668 12 H 4.705146 4.710169 5.617438 2.157003 3.398167 13 C 3.578370 4.057562 3.488083 2.861094 2.539051 14 C 4.030881 4.849052 3.624959 4.204173 3.793470 15 H 4.405855 5.192491 3.619464 4.903427 4.221761 16 C 4.257609 4.180816 3.483744 3.683466 2.435244 17 H 4.790237 4.399537 4.003425 4.020219 2.651324 18 H 4.582266 4.789893 3.552222 4.601040 3.444233 19 H 4.467055 5.482963 4.239086 4.832231 4.660458 6 7 8 9 10 6 C 0.000000 7 C 2.506939 0.000000 8 C 2.858050 1.377794 0.000000 9 H 3.463621 3.400912 2.157829 0.000000 10 H 2.234678 3.928670 3.405383 2.440267 0.000000 11 H 3.500066 1.086191 2.124116 4.276258 5.013364 12 H 3.942952 2.135935 1.085064 2.461186 4.276438 13 C 1.497258 1.425732 2.448246 3.945552 3.535350 14 C 2.496640 2.387493 3.655319 5.287904 4.708192 15 H 2.769180 3.393711 4.573395 5.981422 4.977604 16 C 1.341826 3.755983 4.198979 4.564501 2.699240 17 H 2.115282 4.622139 4.825346 4.717002 2.456963 18 H 2.133443 4.182893 4.896084 5.547118 3.777868 19 H 3.488145 2.622649 3.997688 5.889415 5.642379 11 12 13 14 15 11 H 0.000000 12 H 2.437590 0.000000 13 C 2.178835 3.427856 0.000000 14 C 2.626743 4.522182 1.344186 0.000000 15 H 3.705402 5.507556 2.134421 1.078772 0.000000 16 C 4.663270 5.283532 2.501140 2.966057 2.716133 17 H 5.599046 5.887179 3.488402 4.048071 3.755381 18 H 4.926218 5.971186 2.779812 2.722036 2.100554 19 H 2.393072 4.674506 2.121469 1.082330 1.825890 16 17 18 19 16 C 0.000000 17 H 1.082656 0.000000 18 H 1.078849 1.829377 0.000000 19 H 4.048047 5.129812 3.758094 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 16 0 2.203708 -0.334375 -0.572473 2 8 0 2.078049 -1.239399 0.646335 3 8 0 2.230376 1.015971 0.132706 4 6 0 -1.560961 -1.782595 0.476891 5 6 0 -1.257108 -0.773365 1.360715 6 6 0 -1.063599 0.609713 0.877738 7 6 0 -1.493901 -0.272254 -1.429147 8 6 0 -1.682674 -1.533821 -0.908447 9 1 0 -1.703481 -2.794110 0.842971 10 1 0 -1.154415 -1.009966 2.414676 11 1 0 -1.593978 -0.131662 -2.501541 12 1 0 -1.924594 -2.359606 -1.569445 13 6 0 -1.175987 0.841117 -0.597255 14 6 0 -0.994476 2.047133 -1.162424 15 1 0 -0.751862 2.932975 -0.596587 16 6 0 -0.796733 1.584291 1.760618 17 1 0 -0.715971 1.373431 2.819466 18 1 0 -0.643451 2.613773 1.476739 19 1 0 -1.086341 2.191268 -2.231172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1923437 0.7775105 0.6975648 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 330.7881058460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997560 -0.009023 0.000169 0.069227 Ang= -8.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.309495439402E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0009 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 16 0.012304119 -0.028569311 0.122600886 2 8 -0.004057099 -0.008195160 -0.066144452 3 8 -0.008996906 0.036441712 -0.055694782 4 6 -0.005980417 -0.015906936 0.044528663 5 6 0.003914368 0.017917804 -0.025172858 6 6 -0.000235742 0.007421621 -0.002098448 7 6 0.001093296 0.055435418 -0.004335546 8 6 0.003456795 -0.027988296 -0.037529606 9 1 -0.000032336 0.002839702 0.000383701 10 1 -0.000350128 -0.005381511 0.001518081 11 1 0.000732092 -0.002880750 -0.001446601 12 1 0.000574374 0.002791801 -0.001144614 13 6 -0.002089841 -0.022217560 0.022386826 14 6 -0.000033252 -0.003466208 -0.000255957 15 1 -0.000147564 -0.001328249 -0.001639068 16 6 0.001415813 0.001544966 0.000164132 17 1 -0.000530445 -0.003853993 0.000248966 18 1 -0.000843380 -0.001068741 0.001829559 19 1 -0.000193745 -0.003536308 0.001801119 ------------------------------------------------------------------- Cartesian Forces: Max 0.122600886 RMS 0.024667058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059086394 RMS 0.011723307 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.00787 -0.00595 0.00043 0.00084 0.00143 Eigenvalues --- 0.00345 0.00580 0.00894 0.01273 0.01652 Eigenvalues --- 0.01816 0.01837 0.01929 0.02112 0.02438 Eigenvalues --- 0.02611 0.02922 0.03229 0.04672 0.07215 Eigenvalues --- 0.08586 0.08651 0.10522 0.10727 0.11125 Eigenvalues --- 0.11246 0.11420 0.11569 0.11990 0.12745 Eigenvalues --- 0.14718 0.16131 0.18138 0.22342 0.26154 Eigenvalues --- 0.26779 0.26998 0.27039 0.27606 0.27791 Eigenvalues --- 0.27945 0.28450 0.32165 0.36016 0.38676 Eigenvalues --- 0.45882 0.52375 0.53182 0.63780 0.76339 Eigenvalues --- 0.78352 Eigenvectors required to have negative eigenvalues: R4 R3 D28 A2 A3 1 -0.38996 0.36229 -0.26628 -0.25861 0.25300 A8 D29 A13 D1 D9 1 0.24996 -0.24989 -0.24359 -0.20902 -0.20397 RFO step: Lambda0=1.336506085D-04 Lambda=-5.74669289D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.05407535 RMS(Int)= 0.00260656 Iteration 2 RMS(Cart)= 0.00229765 RMS(Int)= 0.00055161 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00055159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87856 -0.05909 0.00000 -0.09267 -0.09194 2.78662 R2 2.87923 -0.05899 0.00000 -0.09342 -0.09285 2.78638 R3 6.50538 -0.00055 0.00000 -0.16951 -0.16935 6.33603 R4 6.42795 0.00127 0.00000 0.15003 0.14968 6.57764 R5 2.59933 -0.02019 0.00000 -0.02011 -0.02011 2.57922 R6 2.66971 0.02728 0.00000 0.02426 0.02428 2.69399 R7 2.05058 0.00280 0.00000 0.00343 0.00343 2.05401 R8 2.79246 -0.00064 0.00000 -0.00238 -0.00321 2.78925 R9 2.05047 0.00051 0.00000 0.00270 0.00270 2.05317 R10 2.82941 -0.00477 0.00000 -0.00482 -0.00483 2.82458 R11 2.53568 0.00401 0.00000 0.00090 0.00090 2.53659 R12 2.60365 -0.02882 0.00000 -0.02509 -0.02508 2.57857 R13 2.05260 0.00181 0.00000 0.00269 0.00269 2.05529 R14 2.69424 0.03102 0.00000 0.02523 0.02523 2.71947 R15 2.05047 0.00296 0.00000 0.00288 0.00288 2.05335 R16 2.54014 0.00755 0.00000 0.00073 0.00073 2.54087 R17 2.03858 0.00030 0.00000 0.00090 0.00090 2.03948 R18 2.04531 -0.00142 0.00000 -0.00181 -0.00181 2.04350 R19 2.04592 -0.00035 0.00000 -0.00093 -0.00093 2.04499 R20 2.03873 0.00051 0.00000 0.00081 0.00081 2.03954 A1 1.72914 0.04222 0.00000 0.10427 0.10627 1.83541 A2 1.73709 -0.00883 0.00000 0.01420 0.01670 1.75379 A3 1.54937 -0.01188 0.00000 -0.05944 -0.06007 1.48929 A4 2.11754 0.00602 0.00000 0.00346 0.00336 2.12090 A5 2.09000 -0.00237 0.00000 0.00520 0.00525 2.09525 A6 2.07561 -0.00366 0.00000 -0.00864 -0.00859 2.06702 A7 1.55214 0.00119 0.00000 -0.01972 -0.01860 1.53354 A8 1.50276 -0.00147 0.00000 0.03177 0.03023 1.53299 A9 1.65124 0.00030 0.00000 -0.01400 -0.01369 1.63755 A10 2.10093 0.00162 0.00000 0.00518 0.00524 2.10617 A11 2.07721 -0.00312 0.00000 0.00373 0.00368 2.08089 A12 2.10502 0.00150 0.00000 -0.00892 -0.00894 2.09608 A13 1.88618 -0.00003 0.00000 -0.02553 -0.02674 1.85944 A14 1.40854 -0.00072 0.00000 0.00263 0.00288 1.41142 A15 1.43515 -0.00099 0.00000 0.01841 0.01928 1.45444 A16 2.04520 -0.00200 0.00000 -0.00290 -0.00301 2.04219 A17 2.08379 0.00878 0.00000 0.01042 0.01045 2.09424 A18 2.15419 -0.00677 0.00000 -0.00752 -0.00744 2.14675 A19 2.07033 0.00412 0.00000 0.01334 0.01339 2.08372 A20 2.12360 -0.00272 0.00000 0.00036 0.00026 2.12386 A21 2.08925 -0.00140 0.00000 -0.01370 -0.01366 2.07560 A22 2.11767 -0.00392 0.00000 -0.00512 -0.00521 2.11246 A23 2.07436 0.00119 0.00000 -0.00542 -0.00538 2.06898 A24 2.09113 0.00272 0.00000 0.01057 0.01061 2.10174 A25 2.06105 0.00099 0.00000 -0.00014 -0.00027 2.06078 A26 2.14448 -0.00666 0.00000 -0.00405 -0.00399 2.14049 A27 2.07764 0.00566 0.00000 0.00420 0.00426 2.08191 A28 2.14907 0.00029 0.00000 0.00189 0.00189 2.15096 A29 2.12140 0.00364 0.00000 0.00823 0.00823 2.12963 A30 2.01271 -0.00394 0.00000 -0.01012 -0.01012 2.00259 A31 2.11400 0.00381 0.00000 0.00833 0.00833 2.12232 A32 2.15100 0.00026 0.00000 0.00221 0.00221 2.15321 A33 2.01817 -0.00408 0.00000 -0.01055 -0.01055 2.00762 D1 1.33747 0.00461 0.00000 0.04374 0.04261 1.38008 D2 -1.23780 -0.00619 0.00000 0.03173 0.02939 -1.20840 D3 1.51308 0.01905 0.00000 -0.00146 -0.00190 1.51117 D4 -0.59079 0.01745 0.00000 -0.00647 -0.00668 -0.59747 D5 -2.69272 0.01603 0.00000 0.00035 0.00038 -2.69234 D6 0.78269 -0.02034 0.00000 -0.10574 -0.10539 0.67730 D7 -1.23647 -0.01803 0.00000 -0.10406 -0.10382 -1.34029 D8 2.85017 -0.01140 0.00000 -0.08985 -0.08966 2.76051 D9 -1.46936 0.00109 0.00000 -0.03475 -0.03391 -1.50327 D10 0.01157 -0.00002 0.00000 -0.00986 -0.01017 0.00140 D11 -3.12180 0.00018 0.00000 -0.00790 -0.00793 -3.12973 D12 1.66345 0.00097 0.00000 -0.03100 -0.03018 1.63327 D13 -3.13881 -0.00015 0.00000 -0.00611 -0.00643 3.13794 D14 0.01100 0.00005 0.00000 -0.00414 -0.00419 0.00681 D15 0.00687 0.00040 0.00000 -0.00795 -0.00766 -0.00078 D16 -3.14065 0.00029 0.00000 -0.00213 -0.00206 3.14048 D17 -3.12601 0.00052 0.00000 -0.01174 -0.01140 -3.13741 D18 0.00966 0.00041 0.00000 -0.00592 -0.00581 0.00385 D19 -0.06649 0.00149 0.00000 0.03616 0.03692 -0.02957 D20 1.48084 0.00001 0.00000 0.02540 0.02592 1.50676 D21 -1.65782 -0.00026 0.00000 0.02517 0.02590 -1.63192 D22 -1.57563 0.00114 0.00000 0.04085 0.04109 -1.53455 D23 -0.02831 -0.00034 0.00000 0.03009 0.03009 0.00178 D24 3.11622 -0.00061 0.00000 0.02986 0.03007 -3.13690 D25 1.55760 0.00092 0.00000 0.03892 0.03889 1.59649 D26 3.10493 -0.00056 0.00000 0.02816 0.02789 3.13282 D27 -0.03373 -0.00084 0.00000 0.02793 0.02787 -0.00586 D28 1.87101 0.00007 0.00000 -0.06076 -0.06160 1.80941 D29 -1.27409 -0.00016 0.00000 -0.05946 -0.06031 -1.33440 D30 0.02757 0.00041 0.00000 -0.03341 -0.03304 -0.00547 D31 -3.11753 0.00018 0.00000 -0.03211 -0.03175 3.13390 D32 -3.11708 0.00072 0.00000 -0.03314 -0.03299 3.13311 D33 0.02100 0.00049 0.00000 -0.03184 -0.03170 -0.01070 D34 -1.85169 0.00062 0.00000 0.02045 0.02088 -1.83081 D35 1.28319 -0.00001 0.00000 0.01791 0.01833 1.30152 D36 0.00544 0.00024 0.00000 0.00146 0.00113 0.00657 D37 3.14032 -0.00038 0.00000 -0.00109 -0.00141 3.13890 D38 -3.13303 -0.00006 0.00000 0.00120 0.00110 -3.13193 D39 0.00185 -0.00068 0.00000 -0.00134 -0.00144 0.00041 D40 3.13692 0.00013 0.00000 0.00702 0.00685 -3.13942 D41 0.00131 0.00025 0.00000 0.00120 0.00120 0.00251 D42 -0.00698 -0.00028 0.00000 0.00374 0.00373 -0.00326 D43 3.14059 -0.00017 0.00000 -0.00208 -0.00192 3.13867 D44 -0.01079 -0.00010 0.00000 0.01743 0.01713 0.00634 D45 3.13417 0.00014 0.00000 0.01619 0.01590 -3.13311 D46 3.12847 -0.00051 0.00000 0.01415 0.01406 -3.14066 D47 -0.00975 -0.00027 0.00000 0.01291 0.01283 0.00307 D48 0.00390 0.00036 0.00000 -0.00317 -0.00316 0.00074 D49 -3.13557 0.00024 0.00000 -0.00422 -0.00422 -3.13979 D50 -3.14123 0.00012 0.00000 -0.00186 -0.00187 3.14009 D51 0.00249 -0.00001 0.00000 -0.00292 -0.00292 -0.00044 Item Value Threshold Converged? Maximum Force 0.059086 0.000450 NO RMS Force 0.011723 0.000300 NO Maximum Displacement 0.191961 0.001800 NO RMS Displacement 0.053475 0.001200 NO Predicted change in Energy=-2.085926D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.213247 0.028519 -0.470987 2 8 0 -2.175409 0.890020 0.725203 3 8 0 -2.106139 -1.349460 0.042649 4 6 0 1.226677 1.955575 0.492414 5 6 0 1.116722 0.907953 1.360314 6 6 0 1.161990 -0.483655 0.870441 7 6 0 1.436048 0.489890 -1.433202 8 6 0 1.386439 1.748737 -0.909023 9 1 0 1.188603 2.976372 0.863840 10 1 0 0.985017 1.108517 2.419977 11 1 0 1.560708 0.363061 -2.506178 12 1 0 1.468174 2.617787 -1.556127 13 6 0 1.334126 -0.679933 -0.601285 14 6 0 1.398804 -1.897578 -1.167882 15 1 0 1.330963 -2.816175 -0.605428 16 6 0 1.047103 -1.503575 1.735510 17 1 0 0.914393 -1.335229 2.796229 18 1 0 1.070328 -2.540538 1.437161 19 1 0 1.525172 -2.027929 -2.233906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.474614 0.000000 3 O 1.474490 2.342210 0.000000 4 C 4.058912 3.572644 4.715210 0.000000 5 C 3.900738 3.352881 4.149576 1.364863 0.000000 6 C 3.667966 3.611967 3.480736 2.469196 1.476007 7 C 3.802114 4.226279 4.255400 2.429005 2.842618 8 C 4.013572 4.011839 4.764725 1.425599 2.435068 9 H 4.695124 3.960892 5.499318 1.086938 2.128382 10 H 4.444430 3.592810 4.609618 2.119293 1.086489 11 H 4.300773 4.967703 4.782783 3.411632 3.929859 12 H 4.629761 4.633070 5.574122 2.166418 3.398923 13 C 3.619769 4.067082 3.563473 2.855455 2.533084 14 C 4.152400 4.912176 3.748392 4.199166 3.787130 15 H 4.546623 5.272674 3.792746 4.897523 4.216535 16 C 4.224432 4.139396 3.582243 3.680115 2.441533 17 H 4.724049 4.334483 4.087299 4.029202 2.671077 18 H 4.585079 4.776025 3.667870 4.596958 3.449659 19 H 4.616561 5.564625 4.339290 4.836344 4.658825 6 7 8 9 10 6 C 0.000000 7 C 2.515883 0.000000 8 C 2.863641 1.364522 0.000000 9 H 3.460135 3.394146 2.165473 0.000000 10 H 2.228765 3.928501 3.413688 2.439650 0.000000 11 H 3.503921 1.087613 2.121643 4.280757 5.015389 12 H 3.949800 2.131686 1.086587 2.462313 4.280273 13 C 1.494702 1.439083 2.448647 3.941615 3.528237 14 C 2.491992 2.402454 3.655513 5.284645 4.698996 15 H 2.765392 3.409739 4.575333 5.977676 4.967490 16 C 1.342304 3.763763 4.205500 4.566153 2.700995 17 H 2.120175 4.635867 4.843817 4.732781 2.473549 18 H 2.135496 4.190015 4.899223 5.547881 3.780054 19 H 3.486209 2.643574 4.004718 5.895111 5.638057 11 12 13 14 15 11 H 0.000000 12 H 2.448458 0.000000 13 C 2.183527 3.435789 0.000000 14 C 2.632060 4.532556 1.344573 0.000000 15 H 3.711223 5.518206 2.136249 1.079249 0.000000 16 C 4.662621 5.291294 2.494269 2.951037 2.698793 17 H 5.605125 5.905591 3.485497 4.032997 3.733363 18 H 4.921512 5.977154 2.772491 2.703247 2.077517 19 H 2.406705 4.695243 2.125804 1.081372 1.819612 16 17 18 19 16 C 0.000000 17 H 1.082163 0.000000 18 H 1.079279 1.823225 0.000000 19 H 4.032339 5.114209 3.734486 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 16 0 2.194113 -0.249143 -0.558830 2 8 0 2.109229 -1.132007 0.619234 3 8 0 2.236658 1.119772 -0.012588 4 6 0 -1.385588 -1.859379 0.474437 5 6 0 -1.148382 -0.848732 1.360539 6 6 0 -1.073403 0.552341 0.902313 7 6 0 -1.510187 -0.333697 -1.411520 8 6 0 -1.566943 -1.603920 -0.916312 9 1 0 -1.435380 -2.887883 0.822481 10 1 0 -1.004687 -1.086890 2.410820 11 1 0 -1.654423 -0.169262 -2.476912 12 1 0 -1.752080 -2.444992 -1.578879 13 6 0 -1.270221 0.800201 -0.558495 14 6 0 -1.233734 2.031913 -1.096482 15 1 0 -1.060182 2.925693 -0.516987 16 6 0 -0.834061 1.535018 1.784833 17 1 0 -0.686211 1.328796 2.836826 18 1 0 -0.765717 2.576392 1.509674 19 1 0 -1.379117 2.199847 -2.154796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1937428 0.7836867 0.6972851 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 331.1237514830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999555 -0.003775 -0.011058 -0.027442 Ang= -3.42 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) = 0.110177139299E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007438695 -0.022359199 0.073685166 2 8 -0.003987492 0.007519515 -0.037544997 3 8 -0.004331334 0.014577233 -0.035513755 4 6 -0.003577552 -0.008293928 0.030514819 5 6 0.002342188 0.011662557 -0.017319930 6 6 0.000333394 0.004956145 -0.001712222 7 6 -0.000110179 0.035507848 -0.004451185 8 6 0.002692970 -0.016204879 -0.024812074 9 1 -0.000014478 0.002120076 -0.000089959 10 1 -0.000373599 -0.005090184 0.001438063 11 1 0.000563821 -0.002545448 -0.000928668 12 1 0.000323725 0.002174522 -0.000422888 13 6 -0.001211038 -0.017027349 0.015103023 14 6 0.000169848 -0.001624888 -0.000126490 15 1 -0.000099312 -0.001029480 -0.001264471 16 6 0.000981653 0.002035731 0.000611427 17 1 -0.000343071 -0.002924018 0.000130965 18 1 -0.000725285 -0.000804314 0.001413080 19 1 -0.000072956 -0.002649938 0.001290097 ------------------------------------------------------------------- Cartesian Forces: Max 0.073685166 RMS 0.015219706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033508950 RMS 0.007278196 Search for a saddle point. Step number 3 out of a maximum of 114 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 --- -0.00982 -0.00567 0.00043 0.00084 0.00143 Eigenvalues --- 0.00346 0.00580 0.00894 0.01273 0.01652 Eigenvalues --- 0.01816 0.01837 0.01929 0.02112 0.02437 Eigenvalues --- 0.02610 0.02909 0.03229 0.04672 0.06881 Eigenvalues --- 0.08586 0.08641 0.10128 0.10716 0.11121 Eigenvalues --- 0.11247 0.11305 0.11569 0.11991 0.12608 Eigenvalues --- 0.14696 0.16105 0.18147 0.22327 0.26215 Eigenvalues --- 0.26782 0.26998 0.27039 0.27609 0.27791 Eigenvalues --- 0.27946 0.28452 0.33703 0.36154 0.41262 Eigenvalues --- 0.46349 0.52409 0.53192 0.63924 0.76346 Eigenvalues --- 0.78343 Eigenvectors required to have negative eigenvalues: R4 R3 A3 A2 D28 1 -0.42390 0.39788 0.26953 -0.26631 -0.24325 A8 A13 D29 D1 D2 1 0.24049 -0.23119 -0.22718 -0.20537 -0.19291 RFO step: Lambda0=3.144393581D-04 Lambda=-2.99380390D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.05972492 RMS(Int)= 0.00323902 Iteration 2 RMS(Cart)= 0.00265189 RMS(Int)= 0.00077000 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00077000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78662 -0.02770 0.00000 -0.05629 -0.05528 2.73134 R2 2.78638 -0.02754 0.00000 -0.05667 -0.05626 2.73012 R3 6.33603 -0.00092 0.00000 0.19393 0.19426 6.53029 R4 6.57764 0.00199 0.00000 -0.13876 -0.13929 6.43835 R5 2.57922 -0.01150 0.00000 -0.01579 -0.01585 2.56337 R6 2.69399 0.01879 0.00000 0.02305 0.02306 2.71705 R7 2.05401 0.00196 0.00000 0.00254 0.00254 2.05656 R8 2.78925 0.00117 0.00000 -0.00338 -0.00438 2.78487 R9 2.05317 0.00051 0.00000 0.00307 0.00307 2.05624 R10 2.82458 -0.00276 0.00000 -0.00493 -0.00494 2.81964 R11 2.53659 0.00268 0.00000 0.00100 0.00100 2.53758 R12 2.57857 -0.01613 0.00000 -0.01687 -0.01681 2.56177 R13 2.05529 0.00128 0.00000 0.00201 0.00201 2.05730 R14 2.71947 0.02154 0.00000 0.02397 0.02403 2.74350 R15 2.05335 0.00202 0.00000 0.00254 0.00254 2.05589 R16 2.54087 0.00485 0.00000 -0.00030 -0.00030 2.54057 R17 2.03948 0.00022 0.00000 0.00154 0.00154 2.04102 R18 2.04350 -0.00096 0.00000 -0.00210 -0.00210 2.04140 R19 2.04499 -0.00028 0.00000 -0.00123 -0.00123 2.04376 R20 2.03954 0.00037 0.00000 0.00141 0.00141 2.04095 A1 1.83541 0.03351 0.00000 0.11522 0.11806 1.95347 A2 1.75379 -0.00744 0.00000 -0.07268 -0.07251 1.68128 A3 1.48929 -0.01033 0.00000 0.00025 0.00265 1.49195 A4 2.12090 0.00369 0.00000 -0.00198 -0.00226 2.11864 A5 2.09525 -0.00101 0.00000 0.01047 0.01061 2.10586 A6 2.06702 -0.00268 0.00000 -0.00850 -0.00837 2.05865 A7 1.53354 0.00012 0.00000 0.01966 0.01962 1.55317 A8 1.53299 0.00053 0.00000 -0.02132 -0.02274 1.51025 A9 1.63755 -0.00045 0.00000 0.00662 0.00761 1.64517 A10 2.10617 0.00133 0.00000 0.00750 0.00785 2.11401 A11 2.08089 -0.00198 0.00000 0.01011 0.01019 2.09108 A12 2.09608 0.00065 0.00000 -0.01757 -0.01800 2.07808 A13 1.85944 0.00128 0.00000 0.04419 0.04282 1.90226 A14 1.41142 -0.00119 0.00000 -0.00961 -0.00822 1.40320 A15 1.45444 -0.00095 0.00000 -0.02745 -0.02772 1.42672 A16 2.04219 -0.00126 0.00000 0.00030 0.00000 2.04219 A17 2.09424 0.00613 0.00000 0.00407 0.00428 2.09852 A18 2.14675 -0.00488 0.00000 -0.00436 -0.00428 2.14247 A19 2.08372 0.00331 0.00000 0.01414 0.01419 2.09791 A20 2.12386 -0.00168 0.00000 0.00212 0.00203 2.12589 A21 2.07560 -0.00164 0.00000 -0.01626 -0.01622 2.05937 A22 2.11246 -0.00283 0.00000 -0.00339 -0.00354 2.10892 A23 2.06898 0.00045 0.00000 -0.00772 -0.00765 2.06134 A24 2.10174 0.00238 0.00000 0.01111 0.01118 2.11292 A25 2.06078 0.00074 0.00000 -0.00442 -0.00457 2.05621 A26 2.14049 -0.00433 0.00000 -0.00061 -0.00054 2.13995 A27 2.08191 0.00359 0.00000 0.00503 0.00510 2.08701 A28 2.15096 0.00028 0.00000 0.00148 0.00148 2.15244 A29 2.12963 0.00271 0.00000 0.01018 0.01018 2.13981 A30 2.00259 -0.00299 0.00000 -0.01165 -0.01165 1.99094 A31 2.12232 0.00285 0.00000 0.01103 0.01103 2.13336 A32 2.15321 0.00026 0.00000 0.00208 0.00208 2.15529 A33 2.00762 -0.00311 0.00000 -0.01314 -0.01314 1.99448 D1 1.38008 0.00213 0.00000 -0.04790 -0.04416 1.33592 D2 -1.20840 -0.00501 0.00000 -0.05449 -0.05207 -1.26048 D3 1.51117 0.01540 0.00000 0.12154 0.12069 1.63186 D4 -0.59747 0.01411 0.00000 0.11391 0.11286 -0.48461 D5 -2.69234 0.01343 0.00000 0.13273 0.13225 -2.56008 D6 0.67730 -0.01635 0.00000 0.00393 0.00395 0.68125 D7 -1.34029 -0.01469 0.00000 0.00764 0.00750 -1.33279 D8 2.76051 -0.01017 0.00000 0.00209 0.00157 2.76207 D9 -1.50327 -0.00028 0.00000 0.02663 0.02783 -1.47544 D10 0.00140 0.00030 0.00000 0.01295 0.01253 0.01393 D11 -3.12973 0.00015 0.00000 0.00813 0.00788 -3.12185 D12 1.63327 -0.00033 0.00000 0.02380 0.02500 1.65828 D13 3.13794 0.00026 0.00000 0.01012 0.00970 -3.13555 D14 0.00681 0.00011 0.00000 0.00530 0.00505 0.01186 D15 -0.00078 -0.00007 0.00000 0.00815 0.00855 0.00777 D16 3.14048 0.00010 0.00000 0.00461 0.00481 -3.13790 D17 -3.13741 -0.00004 0.00000 0.01089 0.01125 -3.12615 D18 0.00385 0.00014 0.00000 0.00734 0.00751 0.01137 D19 -0.02957 0.00122 0.00000 -0.03635 -0.03825 -0.06782 D20 1.50676 0.00013 0.00000 -0.02530 -0.02637 1.48040 D21 -1.63192 -0.00033 0.00000 -0.03071 -0.03154 -1.66346 D22 -1.53455 0.00086 0.00000 -0.04595 -0.04680 -1.58135 D23 0.00178 -0.00022 0.00000 -0.03490 -0.03492 -0.03313 D24 -3.13690 -0.00069 0.00000 -0.04031 -0.04009 3.10620 D25 1.59649 0.00100 0.00000 -0.04093 -0.04201 1.55448 D26 3.13282 -0.00008 0.00000 -0.02988 -0.03013 3.10269 D27 -0.00586 -0.00055 0.00000 -0.03529 -0.03531 -0.04117 D28 1.80941 0.00086 0.00000 0.08179 0.08115 1.89056 D29 -1.33440 0.00068 0.00000 0.07872 0.07811 -1.25629 D30 -0.00547 -0.00005 0.00000 0.03684 0.03704 0.03157 D31 3.13390 -0.00023 0.00000 0.03377 0.03400 -3.11528 D32 3.13311 0.00045 0.00000 0.04244 0.04237 -3.10770 D33 -0.01070 0.00027 0.00000 0.03937 0.03933 0.02864 D34 -1.83081 -0.00044 0.00000 -0.02995 -0.02892 -1.85973 D35 1.30152 -0.00091 0.00000 -0.03263 -0.03160 1.26992 D36 0.00657 0.00073 0.00000 0.00570 0.00505 0.01163 D37 3.13890 0.00025 0.00000 0.00302 0.00237 3.14128 D38 -3.13193 0.00023 0.00000 -0.00006 -0.00044 -3.13236 D39 0.00041 -0.00025 0.00000 -0.00274 -0.00312 -0.00271 D40 -3.13942 0.00034 0.00000 -0.00374 -0.00393 3.13983 D41 0.00251 0.00016 0.00000 -0.00013 -0.00008 0.00243 D42 -0.00326 -0.00021 0.00000 -0.00509 -0.00504 -0.00829 D43 3.13867 -0.00038 0.00000 -0.00148 -0.00118 3.13749 D44 0.00634 0.00027 0.00000 -0.01800 -0.01832 -0.01198 D45 -3.13311 0.00045 0.00000 -0.01503 -0.01537 3.13470 D46 -3.14066 -0.00026 0.00000 -0.01925 -0.01931 3.12322 D47 0.00307 -0.00008 0.00000 -0.01628 -0.01636 -0.01329 D48 0.00074 0.00030 0.00000 0.00766 0.00765 0.00839 D49 -3.13979 0.00016 0.00000 0.00641 0.00640 -3.13338 D50 3.14009 0.00012 0.00000 0.00454 0.00455 -3.13855 D51 -0.00044 -0.00002 0.00000 0.00329 0.00330 0.00287 Item Value Threshold Converged? Maximum Force 0.033509 0.000450 NO RMS Force 0.007278 0.000300 NO Maximum Displacement 0.262901 0.001800 NO RMS Displacement 0.059404 0.001200 NO Predicted change in Energy=-1.203008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.179493 -0.110602 -0.431117 2 8 0 -2.260855 0.871533 0.626174 3 8 0 -2.013712 -1.448867 0.087313 4 6 0 1.259217 1.971893 0.504647 5 6 0 1.116346 0.925912 1.356433 6 6 0 1.152970 -0.464212 0.868603 7 6 0 1.453892 0.519212 -1.433083 8 6 0 1.434848 1.768817 -0.907865 9 1 0 1.236554 2.995355 0.873937 10 1 0 0.966487 1.109678 2.418397 11 1 0 1.585905 0.377387 -2.504377 12 1 0 1.547849 2.645852 -1.541608 13 6 0 1.309613 -0.662365 -0.601950 14 6 0 1.327057 -1.880218 -1.171135 15 1 0 1.222258 -2.798192 -0.611780 16 6 0 1.050378 -1.486993 1.732657 17 1 0 0.928682 -1.333551 2.796291 18 1 0 1.070585 -2.524463 1.433153 19 1 0 1.447890 -2.023816 -2.234968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445363 0.000000 3 O 1.444716 2.394934 0.000000 4 C 4.127611 3.690050 4.752666 0.000000 5 C 3.890020 3.455679 4.128863 1.356476 0.000000 6 C 3.594388 3.673852 3.407027 2.465433 1.473691 7 C 3.821269 4.261926 4.267226 2.429605 2.839145 8 C 4.101581 4.100806 4.820419 1.437803 2.437002 9 H 4.797866 4.099253 5.561845 1.088285 2.128344 10 H 4.416560 3.699258 4.567460 2.119326 1.088115 11 H 4.326057 4.984184 4.796801 3.421023 3.927750 12 H 4.767002 4.727970 5.666111 2.173635 3.397503 13 C 3.536593 4.075459 3.483986 2.857693 2.528881 14 C 3.996882 4.865754 3.595900 4.201382 3.782508 15 H 4.339089 5.208789 3.575040 4.899131 4.213553 16 C 4.124129 4.213218 3.478111 3.676345 2.442950 17 H 4.644623 4.443529 4.001193 4.035696 2.685811 18 H 4.457044 4.825194 3.532858 4.595098 3.451532 19 H 4.480198 5.506720 4.207879 4.848379 4.659290 6 7 8 9 10 6 C 0.000000 7 C 2.520998 0.000000 8 C 2.867353 1.355629 0.000000 9 H 3.460581 3.391292 2.172219 0.000000 10 H 2.216702 3.926845 3.423134 2.452360 0.000000 11 H 3.503243 1.088674 2.123145 4.288217 5.015339 12 H 3.954433 2.131479 1.087929 2.460470 4.287126 13 C 1.492088 1.451800 2.453551 3.944933 3.518574 14 C 2.489158 2.417016 3.660108 5.287885 4.685534 15 H 2.764741 3.425399 4.581531 5.981032 4.951650 16 C 1.342831 3.769561 4.209569 4.567658 2.687001 17 H 2.126508 4.647169 4.858154 4.746542 2.472570 18 H 2.137788 4.198356 4.903602 5.550555 3.766766 19 H 3.485899 2.666467 4.018139 5.907794 5.630661 11 12 13 14 15 11 H 0.000000 12 H 2.464611 0.000000 13 C 2.185555 3.447319 0.000000 14 C 2.634638 4.546571 1.344412 0.000000 15 H 3.714628 5.532468 2.137635 1.080063 0.000000 16 C 4.659952 5.296102 2.489499 2.943329 2.691685 17 H 5.608594 5.919154 3.484772 4.024676 3.721062 18 H 4.918377 5.984074 2.768788 2.695023 2.068740 19 H 2.420207 4.721921 2.130591 1.080260 1.812542 16 17 18 19 16 C 0.000000 17 H 1.081513 0.000000 18 H 1.080026 1.815641 0.000000 19 H 4.023462 5.104861 3.721307 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 16 0 2.153026 -0.338098 -0.532769 2 8 0 2.080310 -1.351331 0.495407 3 8 0 2.264470 0.989789 0.025354 4 6 0 -1.587469 -1.755991 0.484804 5 6 0 -1.218033 -0.784468 1.356404 6 6 0 -1.003979 0.602152 0.905590 7 6 0 -1.565466 -0.231078 -1.406529 8 6 0 -1.768565 -1.477685 -0.914135 9 1 0 -1.748940 -2.776379 0.826998 10 1 0 -1.070365 -1.027603 2.406677 11 1 0 -1.703985 -0.032193 -2.467881 12 1 0 -2.068945 -2.296180 -1.564847 13 6 0 -1.169356 0.873881 -0.552196 14 6 0 -0.972261 2.090449 -1.089372 15 1 0 -0.674593 2.953074 -0.511612 16 6 0 -0.678084 1.558195 1.790446 17 1 0 -0.552172 1.350127 2.844260 18 1 0 -0.509160 2.589608 1.518217 19 1 0 -1.099221 2.288701 -2.143668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2036248 0.7878514 0.6973957 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 331.4283178789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999232 -0.006222 -0.002424 0.038615 Ang= -4.49 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) = -0.589188645620E-03 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0000 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 16 0.003132500 -0.009214873 0.042831401 2 8 -0.002431183 0.009468018 -0.020133170 3 8 -0.001889136 -0.000556316 -0.022214879 4 6 -0.002600836 -0.003053084 0.017937002 5 6 0.001828813 0.007059766 -0.009838314 6 6 0.000026936 0.002187966 -0.001307229 7 6 0.000729244 0.019813087 -0.003485863 8 6 0.001517683 -0.007978817 -0.014446485 9 1 -0.000057475 0.001247879 -0.000211506 10 1 -0.000163633 -0.003855121 0.001023217 11 1 0.000356171 -0.001712038 -0.000473704 12 1 0.000253778 0.001302244 -0.000053667 13 6 -0.000423830 -0.011020695 0.008906649 14 6 0.000059956 -0.000730304 -0.000087685 15 1 -0.000152878 -0.000636855 -0.000805368 16 6 0.000618990 0.001662460 0.000682324 17 1 -0.000175566 -0.001844107 0.000050067 18 1 -0.000497928 -0.000485859 0.000888490 19 1 -0.000131605 -0.001653351 0.000738722 ------------------------------------------------------------------- Cartesian Forces: Max 0.042831401 RMS 0.008724361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023938693 RMS 0.004351657 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00979 -0.00203 0.00044 0.00083 0.00137 Eigenvalues --- 0.00342 0.00580 0.00894 0.01271 0.01651 Eigenvalues --- 0.01815 0.01836 0.01929 0.02111 0.02435 Eigenvalues --- 0.02608 0.02857 0.03229 0.04671 0.06393 Eigenvalues --- 0.08585 0.08636 0.09526 0.10719 0.11120 Eigenvalues --- 0.11222 0.11254 0.11567 0.11979 0.12499 Eigenvalues --- 0.14657 0.15891 0.18142 0.22288 0.26214 Eigenvalues --- 0.26784 0.26998 0.27039 0.27607 0.27791 Eigenvalues --- 0.27946 0.28452 0.33939 0.36186 0.42296 Eigenvalues --- 0.47085 0.52403 0.53197 0.63999 0.76346 Eigenvalues --- 0.78332 Eigenvectors required to have negative eigenvalues: R4 R3 A3 A2 D28 1 0.42206 -0.39867 -0.27576 0.26576 0.24933 A13 A8 D29 D9 D1 1 0.23920 -0.23792 0.23323 0.18986 0.18682 RFO step: Lambda0=4.118835861D-05 Lambda=-1.57181069D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.07442711 RMS(Int)= 0.00399457 Iteration 2 RMS(Cart)= 0.00329993 RMS(Int)= 0.00078708 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00078706 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73134 -0.00956 0.00000 -0.02350 -0.02255 2.70879 R2 2.73012 -0.00887 0.00000 -0.02149 -0.02128 2.70884 R3 6.53029 -0.00019 0.00000 0.20852 0.20867 6.73896 R4 6.43835 0.00162 0.00000 -0.11660 -0.11690 6.32145 R5 2.56337 -0.00515 0.00000 -0.00959 -0.00970 2.55367 R6 2.71705 0.01133 0.00000 0.01927 0.01928 2.73633 R7 2.05656 0.00110 0.00000 0.00098 0.00098 2.05754 R8 2.78487 0.00230 0.00000 -0.00217 -0.00309 2.78178 R9 2.05624 0.00037 0.00000 0.00240 0.00240 2.05864 R10 2.81964 -0.00120 0.00000 -0.00430 -0.00431 2.81533 R11 2.53758 0.00156 0.00000 0.00071 0.00071 2.53829 R12 2.56177 -0.00775 0.00000 -0.00850 -0.00838 2.55339 R13 2.05730 0.00073 0.00000 0.00098 0.00098 2.05828 R14 2.74350 0.01312 0.00000 0.02045 0.02057 2.76407 R15 2.05589 0.00111 0.00000 0.00140 0.00140 2.05729 R16 2.54057 0.00280 0.00000 -0.00068 -0.00068 2.53989 R17 2.04102 0.00014 0.00000 0.00142 0.00142 2.04244 R18 2.04140 -0.00052 0.00000 -0.00152 -0.00152 2.03987 R19 2.04376 -0.00019 0.00000 -0.00117 -0.00117 2.04260 R20 2.04095 0.00021 0.00000 0.00138 0.00138 2.04234 A1 1.95347 0.02394 0.00000 0.12379 0.12655 2.08002 A2 1.68128 -0.00612 0.00000 -0.06594 -0.06617 1.61512 A3 1.49195 -0.00686 0.00000 -0.01062 -0.00881 1.48314 A4 2.11864 0.00206 0.00000 -0.00581 -0.00623 2.11242 A5 2.10586 -0.00040 0.00000 0.01132 0.01153 2.11739 A6 2.05865 -0.00166 0.00000 -0.00552 -0.00532 2.05334 A7 1.55317 -0.00075 0.00000 0.02826 0.02835 1.58152 A8 1.51025 0.00149 0.00000 -0.03626 -0.03798 1.47227 A9 1.64517 -0.00043 0.00000 0.01232 0.01321 1.65838 A10 2.11401 0.00072 0.00000 0.00850 0.00912 2.12313 A11 2.09108 -0.00120 0.00000 0.01240 0.01242 2.10350 A12 2.07808 0.00048 0.00000 -0.02087 -0.02153 2.05655 A13 1.90226 0.00147 0.00000 0.06048 0.05898 1.96124 A14 1.40320 -0.00074 0.00000 -0.00201 -0.00054 1.40267 A15 1.42672 -0.00112 0.00000 -0.04597 -0.04605 1.38067 A16 2.04219 -0.00084 0.00000 0.00114 0.00059 2.04278 A17 2.09852 0.00392 0.00000 -0.00014 0.00035 2.09887 A18 2.14247 -0.00308 0.00000 -0.00102 -0.00098 2.14149 A19 2.09791 0.00211 0.00000 0.01164 0.01167 2.10958 A20 2.12589 -0.00090 0.00000 0.00264 0.00258 2.12847 A21 2.05937 -0.00122 0.00000 -0.01428 -0.01425 2.04513 A22 2.10892 -0.00171 0.00000 -0.00165 -0.00183 2.10710 A23 2.06134 0.00013 0.00000 -0.00717 -0.00708 2.05426 A24 2.11292 0.00158 0.00000 0.00880 0.00889 2.12180 A25 2.05621 0.00067 0.00000 -0.00604 -0.00621 2.04999 A26 2.13995 -0.00256 0.00000 0.00126 0.00135 2.14130 A27 2.08701 0.00189 0.00000 0.00477 0.00486 2.09187 A28 2.15244 0.00018 0.00000 0.00123 0.00123 2.15367 A29 2.13981 0.00168 0.00000 0.00896 0.00896 2.14877 A30 1.99094 -0.00187 0.00000 -0.01020 -0.01020 1.98074 A31 2.13336 0.00180 0.00000 0.01044 0.01044 2.14380 A32 2.15529 0.00016 0.00000 0.00143 0.00143 2.15672 A33 1.99448 -0.00196 0.00000 -0.01189 -0.01189 1.98258 D1 1.33592 0.00129 0.00000 -0.04038 -0.03742 1.29850 D2 -1.26048 -0.00308 0.00000 -0.04565 -0.04305 -1.30353 D3 1.63186 0.01109 0.00000 0.14034 0.13892 1.77077 D4 -0.48461 0.01039 0.00000 0.13203 0.13046 -0.35415 D5 -2.56008 0.00982 0.00000 0.15519 0.15457 -2.40551 D6 0.68125 -0.01165 0.00000 0.02548 0.02600 0.70725 D7 -1.33279 -0.01050 0.00000 0.02632 0.02604 -1.30674 D8 2.76207 -0.00781 0.00000 0.01252 0.01169 2.77377 D9 -1.47544 -0.00090 0.00000 0.03655 0.03790 -1.43754 D10 0.01393 0.00033 0.00000 0.01071 0.01016 0.02409 D11 -3.12185 0.00005 0.00000 0.00582 0.00544 -3.11641 D12 1.65828 -0.00088 0.00000 0.03441 0.03579 1.69407 D13 -3.13555 0.00036 0.00000 0.00857 0.00806 -3.12749 D14 0.01186 0.00008 0.00000 0.00368 0.00334 0.01520 D15 0.00777 -0.00023 0.00000 0.01077 0.01121 0.01898 D16 -3.13790 0.00005 0.00000 0.00702 0.00724 -3.13065 D17 -3.12615 -0.00026 0.00000 0.01278 0.01317 -3.11298 D18 0.01137 0.00002 0.00000 0.00903 0.00920 0.02057 D19 -0.06782 0.00026 0.00000 -0.05519 -0.05754 -0.12536 D20 1.48040 -0.00014 0.00000 -0.02680 -0.02803 1.45236 D21 -1.66346 -0.00067 0.00000 -0.03521 -0.03619 -1.69965 D22 -1.58135 0.00030 0.00000 -0.06545 -0.06652 -1.64786 D23 -0.03313 -0.00010 0.00000 -0.03705 -0.03701 -0.07015 D24 3.10620 -0.00062 0.00000 -0.04546 -0.04516 3.06103 D25 1.55448 0.00058 0.00000 -0.06049 -0.06181 1.49267 D26 3.10269 0.00017 0.00000 -0.03210 -0.03231 3.07038 D27 -0.04117 -0.00035 0.00000 -0.04050 -0.04046 -0.08162 D28 1.89056 0.00111 0.00000 0.10920 0.10841 1.99896 D29 -1.25629 0.00102 0.00000 0.10687 0.10614 -1.15016 D30 0.03157 -0.00020 0.00000 0.04230 0.04246 0.07403 D31 -3.11528 -0.00030 0.00000 0.03997 0.04019 -3.07509 D32 -3.10770 0.00032 0.00000 0.05094 0.05083 -3.05688 D33 0.02864 0.00022 0.00000 0.04861 0.04855 0.07719 D34 -1.85973 -0.00052 0.00000 -0.03812 -0.03724 -1.89697 D35 1.26992 -0.00083 0.00000 -0.04111 -0.04024 1.22968 D36 0.01163 0.00067 0.00000 0.00591 0.00533 0.01696 D37 3.14128 0.00036 0.00000 0.00292 0.00234 -3.13957 D38 -3.13236 0.00012 0.00000 -0.00299 -0.00329 -3.13566 D39 -0.00271 -0.00019 0.00000 -0.00599 -0.00629 -0.00900 D40 3.13983 0.00037 0.00000 -0.00394 -0.00416 3.13567 D41 0.00243 0.00009 0.00000 -0.00003 0.00000 0.00244 D42 -0.00829 -0.00008 0.00000 -0.00351 -0.00342 -0.01171 D43 3.13749 -0.00037 0.00000 0.00039 0.00074 3.13824 D44 -0.01198 0.00029 0.00000 -0.02353 -0.02390 -0.03588 D45 3.13470 0.00040 0.00000 -0.02127 -0.02169 3.11301 D46 3.12322 -0.00014 0.00000 -0.02303 -0.02310 3.10012 D47 -0.01329 -0.00003 0.00000 -0.02076 -0.02088 -0.03417 D48 0.00839 0.00024 0.00000 0.00889 0.00887 0.01726 D49 -3.13338 0.00007 0.00000 0.00666 0.00664 -3.12674 D50 -3.13855 0.00014 0.00000 0.00649 0.00651 -3.13203 D51 0.00287 -0.00003 0.00000 0.00426 0.00428 0.00715 Item Value Threshold Converged? Maximum Force 0.023939 0.000450 NO RMS Force 0.004352 0.000300 NO Maximum Displacement 0.329382 0.001800 NO RMS Displacement 0.074464 0.001200 NO Predicted change in Energy=-6.770184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.147536 -0.284904 -0.388256 2 8 0 -2.341021 0.823819 0.499450 3 8 0 -1.921233 -1.589188 0.161678 4 6 0 1.301959 1.996378 0.518163 5 6 0 1.119316 0.949062 1.352371 6 6 0 1.140565 -0.439686 0.864649 7 6 0 1.480620 0.550892 -1.431330 8 6 0 1.497746 1.794060 -0.902207 9 1 0 1.298137 3.020881 0.886773 10 1 0 0.949446 1.112031 2.416018 11 1 0 1.622173 0.396455 -2.500187 12 1 0 1.650208 2.675534 -1.522658 13 6 0 1.280590 -0.639364 -0.605060 14 6 0 1.238157 -1.853526 -1.179932 15 1 0 1.084912 -2.768935 -0.626125 16 6 0 1.048477 -1.462540 1.730384 17 1 0 0.941467 -1.320108 2.796497 18 1 0 1.060379 -2.501158 1.431769 19 1 0 1.352110 -2.007343 -2.242278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.433430 0.000000 3 O 1.433457 2.472431 0.000000 4 C 4.233775 3.827080 4.834493 0.000000 5 C 3.901894 3.566104 4.135868 1.351345 0.000000 6 C 3.522121 3.721727 3.345165 2.465869 1.472055 7 C 3.866532 4.290377 4.323218 2.433489 2.835149 8 C 4.227803 4.200255 4.926219 1.448004 2.437284 9 H 4.942325 4.268556 5.669466 1.088805 2.131008 10 H 4.405301 3.818831 4.540862 2.123249 1.089384 11 H 4.374381 4.988725 4.856339 3.431141 3.924341 12 H 4.947112 4.842281 5.812059 2.178871 3.395342 13 C 3.453215 4.059176 3.426620 2.865174 2.525994 14 C 3.814478 4.774831 3.442606 4.208249 3.779046 15 H 4.083591 5.090365 3.324055 4.905579 4.211785 16 C 4.011229 4.269816 3.360960 3.673942 2.442076 17 H 4.555901 4.543960 3.899965 4.039782 2.695600 18 H 4.302905 4.847083 3.366724 4.595744 3.451636 19 H 4.318764 5.401089 4.082724 4.863366 4.660046 6 7 8 9 10 6 C 0.000000 7 C 2.523569 0.000000 8 C 2.870363 1.351196 0.000000 9 H 3.464224 3.392307 2.178390 0.000000 10 H 2.202521 3.924169 3.431677 2.470604 0.000000 11 H 3.500458 1.089195 2.126576 4.296989 5.013351 12 H 3.957723 2.133355 1.088669 2.459386 4.295204 13 C 1.489807 1.462684 2.461098 3.952628 3.507699 14 C 2.487726 2.429654 3.667343 5.294782 4.669983 15 H 2.766027 3.438922 4.589943 5.988013 4.933040 16 C 1.343208 3.773207 4.211629 4.568925 2.666143 17 H 2.132326 4.654658 4.867021 4.755885 2.461733 18 H 2.139560 4.205822 4.907915 5.553959 3.746490 19 H 3.486445 2.686767 4.033319 5.922576 5.620707 11 12 13 14 15 11 H 0.000000 12 H 2.480030 0.000000 13 C 2.186575 3.459357 0.000000 14 C 2.636846 4.560661 1.344050 0.000000 15 H 3.717587 5.546672 2.138645 1.080814 0.000000 16 C 4.656471 5.297926 2.487126 2.942582 2.694648 17 H 5.609350 5.926429 3.485542 4.023002 3.719411 18 H 4.916508 5.989547 2.768292 2.696667 2.075388 19 H 2.432631 4.747214 2.134705 1.079455 1.806479 16 17 18 19 16 C 0.000000 17 H 1.080895 0.000000 18 H 1.080759 1.808729 0.000000 19 H 4.021324 5.101977 3.718546 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 16 0 2.114469 -0.454522 -0.500223 2 8 0 1.987493 -1.600172 0.351884 3 8 0 2.321303 0.835530 0.089510 4 6 0 -1.836489 -1.595890 0.505788 5 6 0 -1.310227 -0.686120 1.355200 6 6 0 -0.919005 0.658487 0.901412 7 6 0 -1.628926 -0.096426 -1.399571 8 6 0 -2.010233 -1.292292 -0.899329 9 1 0 -2.136056 -2.584502 0.849883 10 1 0 -1.161552 -0.931520 2.406120 11 1 0 -1.753503 0.132342 -2.457158 12 1 0 -2.449086 -2.061320 -1.532735 13 6 0 -1.042301 0.944205 -0.555533 14 6 0 -0.647504 2.106352 -1.103271 15 1 0 -0.199785 2.909803 -0.535669 16 6 0 -0.485256 1.571702 1.785779 17 1 0 -0.389906 1.365067 2.842446 18 1 0 -0.186545 2.573704 1.512281 19 1 0 -0.745808 2.325812 -2.155601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2233167 0.7827789 0.6937664 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 331.4391278262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998804 -0.004651 -0.001379 0.048656 Ang= -5.61 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) = -0.733966204660E-02 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001133235 -0.003562522 0.027865407 2 8 -0.001077919 0.002715253 -0.013609734 3 8 -0.001651481 0.000447208 -0.013892912 4 6 -0.001619209 -0.001015572 0.008522373 5 6 0.001204043 0.004314429 -0.004394789 6 6 0.000109138 0.000335270 -0.001003282 7 6 0.000846225 0.009665609 -0.001597071 8 6 0.000622002 -0.003960359 -0.007084509 9 1 -0.000127280 0.000510081 -0.000170314 10 1 0.000065954 -0.002147842 0.000606480 11 1 0.000234049 -0.000843690 -0.000161049 12 1 0.000201139 0.000531409 0.000048523 13 6 0.000462933 -0.005428723 0.004126942 14 6 -0.000085752 -0.000268860 -0.000054316 15 1 -0.000143021 -0.000302267 -0.000373886 16 6 0.000283153 0.000896122 0.000420007 17 1 -0.000061927 -0.000884052 0.000013685 18 1 -0.000286024 -0.000217921 0.000413317 19 1 -0.000109257 -0.000783572 0.000325125 ------------------------------------------------------------------- Cartesian Forces: Max 0.027865407 RMS 0.005157584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014620981 RMS 0.002562731 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00973 0.00039 0.00082 0.00111 0.00137 Eigenvalues --- 0.00339 0.00579 0.00895 0.01271 0.01649 Eigenvalues --- 0.01814 0.01834 0.01928 0.02110 0.02434 Eigenvalues --- 0.02603 0.02792 0.03229 0.04671 0.06300 Eigenvalues --- 0.08585 0.08638 0.09322 0.10720 0.11119 Eigenvalues --- 0.11201 0.11249 0.11567 0.11947 0.12444 Eigenvalues --- 0.14633 0.15749 0.18135 0.22229 0.26203 Eigenvalues --- 0.26783 0.26998 0.27039 0.27602 0.27791 Eigenvalues --- 0.27945 0.28451 0.33880 0.36166 0.42240 Eigenvalues --- 0.47024 0.52364 0.53188 0.63990 0.76339 Eigenvalues --- 0.78329 Eigenvectors required to have negative eigenvalues: R4 R3 A3 A2 D28 1 -0.43270 0.41388 0.28037 -0.26357 -0.24720 A13 D29 A8 D9 D35 1 -0.24224 -0.23130 0.22873 -0.18257 0.18014 RFO step: Lambda0=6.493977485D-07 Lambda=-6.95709941D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05513965 RMS(Int)= 0.00185209 Iteration 2 RMS(Cart)= 0.00180988 RMS(Int)= 0.00048442 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00048441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70879 -0.00681 0.00000 -0.03535 -0.03449 2.67430 R2 2.70884 -0.00655 0.00000 -0.03508 -0.03429 2.67455 R3 6.73896 0.00033 0.00000 0.13972 0.13954 6.87850 R4 6.32145 0.00134 0.00000 0.14366 0.14356 6.46500 R5 2.55367 -0.00208 0.00000 -0.00917 -0.00907 2.54460 R6 2.73633 0.00540 0.00000 0.01943 0.01932 2.75566 R7 2.05754 0.00042 0.00000 0.00007 0.00007 2.05762 R8 2.78178 0.00209 0.00000 0.00060 -0.00008 2.78170 R9 2.05864 0.00026 0.00000 0.00264 0.00264 2.06128 R10 2.81533 -0.00031 0.00000 -0.00404 -0.00394 2.81138 R11 2.53829 0.00071 0.00000 0.00020 0.00020 2.53850 R12 2.55339 -0.00407 0.00000 -0.00941 -0.00961 2.54378 R13 2.05828 0.00031 0.00000 0.00116 0.00116 2.05944 R14 2.76407 0.00619 0.00000 0.02032 0.02022 2.78429 R15 2.05729 0.00043 0.00000 0.00070 0.00070 2.05799 R16 2.53989 0.00128 0.00000 -0.00123 -0.00123 2.53866 R17 2.04244 0.00008 0.00000 0.00126 0.00126 2.04371 R18 2.03987 -0.00022 0.00000 -0.00096 -0.00096 2.03891 R19 2.04260 -0.00010 0.00000 -0.00118 -0.00118 2.04141 R20 2.04234 0.00009 0.00000 0.00121 0.00121 2.04355 A1 2.08002 0.01462 0.00000 0.16220 0.16243 2.24245 A2 1.61512 -0.00311 0.00000 -0.03161 -0.03016 1.58496 A3 1.48314 -0.00341 0.00000 -0.03422 -0.03211 1.45103 A4 2.11242 0.00123 0.00000 -0.00701 -0.00689 2.10553 A5 2.11739 -0.00030 0.00000 0.01263 0.01255 2.12994 A6 2.05334 -0.00093 0.00000 -0.00554 -0.00562 2.04771 A7 1.58152 -0.00032 0.00000 0.01923 0.02014 1.60166 A8 1.47227 0.00053 0.00000 0.00859 0.00660 1.47887 A9 1.65838 -0.00007 0.00000 -0.02953 -0.02911 1.62927 A10 2.12313 -0.00001 0.00000 0.01008 0.01005 2.13319 A11 2.10350 -0.00067 0.00000 0.01928 0.01919 2.12269 A12 2.05655 0.00068 0.00000 -0.02936 -0.02924 2.02731 A13 1.96124 0.00042 0.00000 0.00543 0.00422 1.96546 A14 1.40267 0.00012 0.00000 0.04416 0.04447 1.44714 A15 1.38067 -0.00075 0.00000 -0.04205 -0.04173 1.33895 A16 2.04278 -0.00067 0.00000 -0.00006 -0.00022 2.04255 A17 2.09887 0.00228 0.00000 -0.00137 -0.00135 2.09752 A18 2.14149 -0.00162 0.00000 0.00137 0.00149 2.14298 A19 2.10958 0.00101 0.00000 0.01262 0.01271 2.12229 A20 2.12847 -0.00039 0.00000 0.00348 0.00328 2.13174 A21 2.04513 -0.00062 0.00000 -0.01606 -0.01597 2.02916 A22 2.10710 -0.00074 0.00000 -0.00116 -0.00136 2.10574 A23 2.05426 0.00003 0.00000 -0.00801 -0.00791 2.04634 A24 2.12180 0.00071 0.00000 0.00920 0.00930 2.13110 A25 2.04999 0.00059 0.00000 -0.00597 -0.00586 2.04414 A26 2.14130 -0.00132 0.00000 0.00146 0.00139 2.14269 A27 2.09187 0.00073 0.00000 0.00455 0.00448 2.09635 A28 2.15367 0.00008 0.00000 0.00213 0.00213 2.15580 A29 2.14877 0.00081 0.00000 0.00889 0.00889 2.15766 A30 1.98074 -0.00088 0.00000 -0.01103 -0.01103 1.96971 A31 2.14380 0.00087 0.00000 0.01134 0.01134 2.15514 A32 2.15672 0.00006 0.00000 0.00187 0.00187 2.15859 A33 1.98258 -0.00093 0.00000 -0.01326 -0.01326 1.96932 D1 1.29850 0.00117 0.00000 -0.01044 -0.00928 1.28922 D2 -1.30353 -0.00184 0.00000 -0.01209 -0.01294 -1.31647 D3 1.77077 0.00657 0.00000 0.11736 0.11792 1.88869 D4 -0.35415 0.00658 0.00000 0.10975 0.11005 -0.24410 D5 -2.40551 0.00587 0.00000 0.13694 0.13718 -2.26833 D6 0.70725 -0.00702 0.00000 -0.03982 -0.04022 0.66703 D7 -1.30674 -0.00635 0.00000 -0.05636 -0.05744 -1.36418 D8 2.77377 -0.00483 0.00000 -0.05658 -0.05660 2.71717 D9 -1.43754 -0.00043 0.00000 -0.03837 -0.03726 -1.47480 D10 0.02409 0.00000 0.00000 -0.01694 -0.01731 0.00678 D11 -3.11641 -0.00010 0.00000 -0.01690 -0.01697 -3.13338 D12 1.69407 -0.00037 0.00000 -0.02885 -0.02777 1.66630 D13 -3.12749 0.00007 0.00000 -0.00742 -0.00783 -3.13531 D14 0.01520 -0.00004 0.00000 -0.00737 -0.00748 0.00772 D15 0.01898 -0.00003 0.00000 0.00990 0.01020 0.02918 D16 -3.13065 0.00013 0.00000 0.01523 0.01527 -3.11539 D17 -3.11298 -0.00010 0.00000 0.00061 0.00104 -3.11194 D18 0.02057 0.00006 0.00000 0.00595 0.00611 0.02668 D19 -0.12536 -0.00007 0.00000 -0.02630 -0.02621 -0.15156 D20 1.45236 0.00001 0.00000 0.02933 0.02941 1.48177 D21 -1.69965 -0.00034 0.00000 0.02279 0.02303 -1.67662 D22 -1.64786 -0.00002 0.00000 -0.05307 -0.05302 -1.70089 D23 -0.07015 0.00006 0.00000 0.00256 0.00259 -0.06755 D24 3.06103 -0.00030 0.00000 -0.00398 -0.00378 3.05725 D25 1.49267 0.00008 0.00000 -0.05309 -0.05332 1.43934 D26 3.07038 0.00016 0.00000 0.00254 0.00229 3.07267 D27 -0.08162 -0.00019 0.00000 -0.00400 -0.00409 -0.08571 D28 1.99896 0.00048 0.00000 0.04461 0.04406 2.04302 D29 -1.15016 0.00045 0.00000 0.04956 0.04895 -1.10121 D30 0.07403 -0.00005 0.00000 0.01726 0.01752 0.09155 D31 -3.07509 -0.00008 0.00000 0.02220 0.02241 -3.05268 D32 -3.05688 0.00029 0.00000 0.02399 0.02410 -3.03278 D33 0.07719 0.00025 0.00000 0.02893 0.02899 0.10618 D34 -1.89697 0.00009 0.00000 0.01270 0.01321 -1.88377 D35 1.22968 -0.00007 0.00000 0.00897 0.00947 1.23916 D36 0.01696 0.00018 0.00000 -0.00417 -0.00451 0.01245 D37 -3.13957 0.00002 0.00000 -0.00791 -0.00824 3.13538 D38 -3.13566 -0.00019 0.00000 -0.01111 -0.01128 3.13625 D39 -0.00900 -0.00035 0.00000 -0.01484 -0.01501 -0.02401 D40 3.13567 0.00019 0.00000 0.00517 0.00491 3.14059 D41 0.00244 0.00003 0.00000 -0.00029 -0.00032 0.00212 D42 -0.01171 0.00003 0.00000 0.01201 0.01199 0.00028 D43 3.13824 -0.00014 0.00000 0.00654 0.00675 -3.13819 D44 -0.03588 0.00000 0.00000 -0.02515 -0.02544 -0.06132 D45 3.11301 0.00004 0.00000 -0.02994 -0.03018 3.08283 D46 3.10012 -0.00015 0.00000 -0.01847 -0.01864 3.08149 D47 -0.03417 -0.00011 0.00000 -0.02325 -0.02338 -0.05754 D48 0.01726 0.00015 0.00000 0.00376 0.00377 0.02103 D49 -3.12674 0.00002 0.00000 0.00051 0.00052 -3.12622 D50 -3.13203 0.00012 0.00000 0.00877 0.00875 -3.12328 D51 0.00715 -0.00001 0.00000 0.00552 0.00551 0.01265 Item Value Threshold Converged? Maximum Force 0.014621 0.000450 NO RMS Force 0.002563 0.000300 NO Maximum Displacement 0.277445 0.001800 NO RMS Displacement 0.055628 0.001200 NO Predicted change in Energy=-4.025939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.231113 -0.357676 -0.241438 2 8 0 -2.428396 0.828542 0.504680 3 8 0 -1.990134 -1.668258 0.235435 4 6 0 1.308964 2.010475 0.510531 5 6 0 1.114269 0.960012 1.330168 6 6 0 1.140058 -0.429491 0.844944 7 6 0 1.545839 0.568722 -1.440129 8 6 0 1.548376 1.807552 -0.913526 9 1 0 1.294946 3.036859 0.873735 10 1 0 0.926380 1.093612 2.396306 11 1 0 1.722028 0.399358 -2.502181 12 1 0 1.723724 2.694281 -1.520958 13 6 0 1.304538 -0.631172 -0.619836 14 6 0 1.243969 -1.842099 -1.198380 15 1 0 1.053671 -2.755999 -0.652323 16 6 0 1.037527 -1.449800 1.712670 17 1 0 0.922628 -1.316408 2.778496 18 1 0 1.044372 -2.490340 1.418303 19 1 0 1.374824 -2.005808 -2.256776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415177 0.000000 3 O 1.415310 2.549230 0.000000 4 C 4.325014 3.919804 4.949020 0.000000 5 C 3.924006 3.639943 4.212310 1.346545 0.000000 6 C 3.542623 3.798986 3.421132 2.468561 1.472014 7 C 4.069452 4.432193 4.507182 2.437178 2.830885 8 C 4.407318 4.334107 5.091406 1.458230 2.437403 9 H 5.019918 4.344669 5.773847 1.088843 2.134074 10 H 4.362762 3.860445 4.561068 2.131468 1.090780 11 H 4.616426 5.143096 5.054673 3.441330 3.920536 12 H 5.156777 4.982398 5.992445 2.183246 3.392351 13 C 3.566344 4.162944 3.558356 2.873334 2.524002 14 C 3.898133 4.849640 3.541958 4.215083 3.776533 15 H 4.087858 5.129559 3.352020 4.912909 4.212206 16 C 3.961727 4.320036 3.375896 3.673189 2.441187 17 H 4.470487 4.582621 3.882672 4.044882 2.704897 18 H 4.246386 4.889765 3.359051 4.599064 3.452185 19 H 4.447550 5.488503 4.200952 4.877792 4.661560 6 7 8 9 10 6 C 0.000000 7 C 2.526390 0.000000 8 C 2.874596 1.346112 0.000000 9 H 3.469928 3.392436 2.183971 0.000000 10 H 2.184542 3.921413 3.442612 2.496052 0.000000 11 H 3.496989 1.089808 2.130021 4.305302 5.011010 12 H 3.961832 2.134521 1.089041 2.456780 4.306142 13 C 1.487720 1.473381 2.468418 3.960468 3.494996 14 C 2.486249 2.441644 3.673385 5.300990 4.651992 15 H 2.768016 3.452048 4.597712 5.995355 4.912214 16 C 1.343314 3.777957 4.215236 4.571673 2.636031 17 H 2.138345 4.662500 4.876650 4.766306 2.440139 18 H 2.141260 4.216629 4.915620 5.559611 3.716870 19 H 3.487199 2.706355 4.046746 5.935906 5.608804 11 12 13 14 15 11 H 0.000000 12 H 2.495891 0.000000 13 C 2.186210 3.470789 0.000000 14 C 2.636772 4.573070 1.343401 0.000000 15 H 3.718193 5.559591 2.139832 1.081483 0.000000 16 C 4.653268 5.301003 2.486369 2.944611 2.701779 17 H 5.609675 5.934028 3.487702 4.024321 3.722918 18 H 4.917293 5.998422 2.770956 2.703162 2.087619 19 H 2.442457 4.770114 2.138723 1.078947 1.800055 16 17 18 19 16 C 0.000000 17 H 1.080269 0.000000 18 H 1.081398 1.800851 0.000000 19 H 4.022365 5.102326 3.721582 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 16 0 2.173395 -0.425235 -0.501894 2 8 0 2.043204 -1.665518 0.167043 3 8 0 2.403766 0.855573 0.054487 4 6 0 -1.861766 -1.613475 0.503740 5 6 0 -1.274576 -0.740951 1.344627 6 6 0 -0.895911 0.618637 0.926345 7 6 0 -1.787624 -0.029338 -1.346896 8 6 0 -2.141510 -1.240481 -0.877945 9 1 0 -2.145828 -2.616540 0.817982 10 1 0 -1.051130 -1.005564 2.378965 11 1 0 -1.988273 0.265162 -2.376794 12 1 0 -2.640534 -1.979836 -1.502716 13 6 0 -1.108698 0.969996 -0.503542 14 6 0 -0.713251 2.140395 -1.031287 15 1 0 -0.196549 2.905348 -0.467842 16 6 0 -0.401350 1.487927 1.823137 17 1 0 -0.246771 1.246411 2.864653 18 1 0 -0.100274 2.497028 1.577191 19 1 0 -0.872602 2.415060 -2.062447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2347710 0.7493717 0.6614648 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 329.6045403272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 -0.018551 -0.015585 0.001444 Ang= -2.78 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) = -0.119488680135E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9997 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 16 0.000634312 -0.000661635 0.008577946 2 8 -0.001205312 0.003733490 -0.003777320 3 8 -0.000606082 -0.003403972 -0.004602691 4 6 0.000262402 0.000406776 0.000124335 5 6 -0.000198654 0.000473925 0.000597820 6 6 0.000960811 -0.000454298 -0.000913439 7 6 -0.000195675 -0.000821253 -0.000551112 8 6 -0.000109591 0.000714625 0.000326600 9 1 -0.000217115 -0.000074266 0.000052464 10 1 0.000121424 0.000418692 0.000004352 11 1 0.000198539 0.000129432 0.000062997 12 1 0.000084058 -0.000090929 -0.000012656 13 6 0.000861317 -0.000283051 0.000203443 14 6 -0.000363050 -0.000251660 0.000059423 15 1 0.000027119 0.000108091 0.000020337 16 6 -0.000342004 -0.000254710 -0.000034641 17 1 -0.000063329 0.000132596 -0.000041331 18 1 0.000151405 0.000069245 -0.000077169 19 1 -0.000000575 0.000108903 -0.000019358 ------------------------------------------------------------------- Cartesian Forces: Max 0.008577946 RMS 0.001585845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006465033 RMS 0.000986873 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00969 0.00039 0.00083 0.00129 0.00292 Eigenvalues --- 0.00575 0.00635 0.00899 0.01294 0.01656 Eigenvalues --- 0.01813 0.01833 0.01928 0.02112 0.02431 Eigenvalues --- 0.02586 0.02697 0.03228 0.04668 0.05402 Eigenvalues --- 0.08550 0.08593 0.08685 0.10723 0.11121 Eigenvalues --- 0.11146 0.11248 0.11565 0.11934 0.12345 Eigenvalues --- 0.14563 0.15495 0.18125 0.22129 0.26183 Eigenvalues --- 0.26783 0.26998 0.27039 0.27599 0.27791 Eigenvalues --- 0.27945 0.28450 0.33797 0.36152 0.42130 Eigenvalues --- 0.46981 0.52344 0.53175 0.63977 0.76332 Eigenvalues --- 0.78326 Eigenvectors required to have negative eigenvalues: R4 R3 A3 A2 D28 1 -0.43533 0.41933 0.28666 -0.26738 -0.24519 A13 A8 D29 D35 D9 1 -0.24426 0.23002 -0.22963 0.18320 -0.18256 RFO step: Lambda0=3.254272462D-07 Lambda=-1.81473751D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04891035 RMS(Int)= 0.00116257 Iteration 2 RMS(Cart)= 0.00135204 RMS(Int)= 0.00020881 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00020881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67430 0.00090 0.00000 -0.00902 -0.00874 2.66556 R2 2.67455 0.00094 0.00000 -0.00826 -0.00793 2.66661 R3 6.87850 0.00030 0.00000 0.14655 0.14652 7.02501 R4 6.46500 0.00100 0.00000 0.21093 0.21085 6.67585 R5 2.54460 0.00035 0.00000 0.00116 0.00123 2.54583 R6 2.75566 -0.00012 0.00000 0.00256 0.00257 2.75822 R7 2.05762 -0.00005 0.00000 -0.00028 -0.00028 2.05733 R8 2.78170 0.00212 0.00000 0.00102 0.00078 2.78248 R9 2.06128 0.00003 0.00000 -0.00010 -0.00010 2.06117 R10 2.81138 0.00014 0.00000 -0.00111 -0.00112 2.81026 R11 2.53850 -0.00004 0.00000 0.00014 0.00014 2.53864 R12 2.54378 0.00039 0.00000 0.00190 0.00184 2.54562 R13 2.05944 -0.00005 0.00000 -0.00040 -0.00040 2.05904 R14 2.78429 -0.00016 0.00000 0.00241 0.00234 2.78663 R15 2.05799 -0.00005 0.00000 -0.00057 -0.00057 2.05742 R16 2.53866 0.00002 0.00000 -0.00005 -0.00005 2.53861 R17 2.04371 -0.00009 0.00000 -0.00044 -0.00044 2.04327 R18 2.03891 0.00000 0.00000 0.00033 0.00033 2.03924 R19 2.04141 -0.00002 0.00000 -0.00017 -0.00017 2.04124 R20 2.04355 -0.00004 0.00000 -0.00025 -0.00025 2.04329 A1 2.24245 0.00647 0.00000 0.10201 0.10200 2.34445 A2 1.58496 -0.00151 0.00000 -0.02224 -0.02131 1.56365 A3 1.45103 -0.00161 0.00000 -0.01689 -0.01583 1.43519 A4 2.10553 0.00059 0.00000 -0.00015 -0.00004 2.10549 A5 2.12994 -0.00041 0.00000 0.00005 -0.00001 2.12994 A6 2.04771 -0.00018 0.00000 0.00010 0.00005 2.04776 A7 1.60166 -0.00048 0.00000 0.01337 0.01376 1.61542 A8 1.47887 0.00063 0.00000 0.02725 0.02679 1.50566 A9 1.62927 0.00003 0.00000 -0.03757 -0.03757 1.59170 A10 2.13319 -0.00072 0.00000 -0.00138 -0.00162 2.13156 A11 2.12269 -0.00084 0.00000 -0.00281 -0.00286 2.11983 A12 2.02731 0.00156 0.00000 0.00420 0.00448 2.03179 A13 1.96546 0.00037 0.00000 -0.02307 -0.02342 1.94204 A14 1.44714 0.00014 0.00000 0.03247 0.03260 1.47974 A15 1.33895 -0.00063 0.00000 -0.01808 -0.01798 1.32097 A16 2.04255 -0.00033 0.00000 0.00181 0.00194 2.04449 A17 2.09752 0.00114 0.00000 -0.00055 -0.00074 2.09678 A18 2.14298 -0.00081 0.00000 -0.00114 -0.00110 2.14188 A19 2.12229 -0.00006 0.00000 0.00020 0.00026 2.12254 A20 2.13174 -0.00016 0.00000 -0.00105 -0.00117 2.13057 A21 2.02916 0.00022 0.00000 0.00085 0.00091 2.03007 A22 2.10574 0.00004 0.00000 0.00027 0.00023 2.10597 A23 2.04634 0.00005 0.00000 0.00016 0.00018 2.04652 A24 2.13110 -0.00009 0.00000 -0.00042 -0.00040 2.13069 A25 2.04414 0.00058 0.00000 -0.00102 -0.00111 2.04303 A26 2.14269 -0.00041 0.00000 -0.00027 -0.00025 2.14244 A27 2.09635 -0.00017 0.00000 0.00131 0.00133 2.09768 A28 2.15580 -0.00002 0.00000 0.00044 0.00044 2.15623 A29 2.15766 -0.00010 0.00000 -0.00091 -0.00091 2.15675 A30 1.96971 0.00012 0.00000 0.00047 0.00047 1.97019 A31 2.15514 -0.00011 0.00000 -0.00010 -0.00010 2.15503 A32 2.15859 -0.00005 0.00000 -0.00021 -0.00021 2.15838 A33 1.96932 0.00017 0.00000 0.00039 0.00038 1.96971 D1 1.28922 0.00023 0.00000 0.00668 0.00730 1.29652 D2 -1.31647 -0.00065 0.00000 -0.01414 -0.01446 -1.33092 D3 1.88869 0.00241 0.00000 0.04831 0.04876 1.93746 D4 -0.24410 0.00310 0.00000 0.05148 0.05147 -0.19263 D5 -2.26833 0.00153 0.00000 0.04393 0.04426 -2.22406 D6 0.66703 -0.00295 0.00000 -0.04860 -0.04908 0.61795 D7 -1.36418 -0.00267 0.00000 -0.06209 -0.06218 -1.42636 D8 2.71717 -0.00195 0.00000 -0.05432 -0.05415 2.66302 D9 -1.47480 -0.00033 0.00000 -0.05010 -0.04981 -1.52461 D10 0.00678 0.00013 0.00000 -0.00942 -0.00950 -0.00273 D11 -3.13338 -0.00001 0.00000 -0.01392 -0.01389 3.13591 D12 1.66630 -0.00038 0.00000 -0.04596 -0.04570 1.62060 D13 -3.13531 0.00008 0.00000 -0.00528 -0.00539 -3.14071 D14 0.00772 -0.00005 0.00000 -0.00978 -0.00979 -0.00207 D15 0.02918 -0.00010 0.00000 0.00783 0.00790 0.03708 D16 -3.11539 0.00000 0.00000 0.01245 0.01247 -3.10292 D17 -3.11194 -0.00005 0.00000 0.00388 0.00398 -3.10796 D18 0.02668 0.00005 0.00000 0.00850 0.00855 0.03523 D19 -0.15156 -0.00033 0.00000 0.00027 0.00053 -0.15104 D20 1.48177 -0.00012 0.00000 0.02796 0.02802 1.50979 D21 -1.67662 -0.00021 0.00000 0.03555 0.03566 -1.64096 D22 -1.70089 -0.00024 0.00000 -0.03298 -0.03277 -1.73366 D23 -0.06755 -0.00002 0.00000 -0.00529 -0.00528 -0.07283 D24 3.05725 -0.00012 0.00000 0.00230 0.00235 3.05960 D25 1.43934 -0.00011 0.00000 -0.02871 -0.02860 1.41075 D26 3.07267 0.00010 0.00000 -0.00103 -0.00110 3.07157 D27 -0.08571 0.00000 0.00000 0.00656 0.00653 -0.07918 D28 2.04302 0.00040 0.00000 0.01107 0.01105 2.05407 D29 -1.10121 0.00045 0.00000 0.02294 0.02290 -1.07831 D30 0.09155 -0.00005 0.00000 0.02066 0.02073 0.11228 D31 -3.05268 0.00000 0.00000 0.03254 0.03258 -3.02010 D32 -3.03278 0.00002 0.00000 0.01285 0.01287 -3.01990 D33 0.10618 0.00008 0.00000 0.02473 0.02473 0.13090 D34 -1.88377 0.00005 0.00000 0.03289 0.03308 -1.85069 D35 1.23916 0.00009 0.00000 0.03835 0.03854 1.27769 D36 0.01245 0.00008 0.00000 -0.00345 -0.00357 0.00889 D37 3.13538 0.00012 0.00000 0.00200 0.00189 3.13727 D38 3.13625 -0.00002 0.00000 0.00462 0.00454 3.14079 D39 -0.02401 0.00002 0.00000 0.01007 0.01000 -0.01401 D40 3.14059 0.00013 0.00000 0.00573 0.00570 -3.13690 D41 0.00212 0.00003 0.00000 0.00088 0.00090 0.00302 D42 0.00028 -0.00003 0.00000 0.00904 0.00904 0.00931 D43 -3.13819 -0.00013 0.00000 0.00419 0.00424 -3.13395 D44 -0.06132 0.00008 0.00000 -0.02302 -0.02306 -0.08438 D45 3.08283 0.00003 0.00000 -0.03456 -0.03458 3.04825 D46 3.08149 -0.00007 0.00000 -0.01987 -0.01988 3.06160 D47 -0.05754 -0.00012 0.00000 -0.03142 -0.03141 -0.08896 D48 0.02103 -0.00004 0.00000 -0.00760 -0.00759 0.01343 D49 -3.12622 -0.00004 0.00000 -0.00756 -0.00755 -3.13378 D50 -3.12328 0.00001 0.00000 0.00462 0.00461 -3.11867 D51 0.01265 0.00001 0.00000 0.00466 0.00465 0.01731 Item Value Threshold Converged? Maximum Force 0.006465 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 0.205884 0.001800 NO RMS Displacement 0.049857 0.001200 NO Predicted change in Energy=-1.013414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.336159 -0.372359 -0.132489 2 8 0 -2.529338 0.844795 0.553715 3 8 0 -2.090954 -1.702651 0.269296 4 6 0 1.306453 2.013114 0.497533 5 6 0 1.107317 0.961562 1.315775 6 6 0 1.155522 -0.427969 0.831090 7 6 0 1.605732 0.569272 -1.445727 8 6 0 1.584884 1.809671 -0.920735 9 1 0 1.271267 3.039902 0.857699 10 1 0 0.903531 1.097916 2.378584 11 1 0 1.816089 0.399278 -2.501223 12 1 0 1.773557 2.696134 -1.524006 13 6 0 1.340850 -0.630596 -0.630463 14 6 0 1.265234 -1.839214 -1.211992 15 1 0 1.053571 -2.750707 -0.670249 16 6 0 1.044957 -1.448703 1.697447 17 1 0 0.910816 -1.315617 2.760971 18 1 0 1.068823 -2.489141 1.404100 19 1 0 1.404320 -2.002326 -2.269606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410552 0.000000 3 O 1.411111 2.600492 0.000000 4 C 4.399550 4.010164 5.039978 0.000000 5 C 3.966654 3.717476 4.292096 1.347195 0.000000 6 C 3.622626 3.908332 3.532709 2.468386 1.472427 7 C 4.260255 4.601357 4.665664 2.439366 2.833408 8 C 4.556004 4.475691 5.221529 1.459588 2.439125 9 H 5.063351 4.399488 5.843163 1.088693 2.134528 10 H 4.354629 3.895998 4.610771 2.130325 1.090727 11 H 4.842261 5.330465 5.230570 3.443361 3.922753 12 H 5.314296 5.124381 6.123699 2.184336 3.393666 13 C 3.719551 4.307831 3.706230 2.874502 2.525341 14 C 4.035718 4.971961 3.671084 4.214807 3.776094 15 H 4.175643 5.221394 3.445171 4.911380 4.210478 16 C 3.992383 4.398163 3.455146 3.673194 2.441095 17 H 4.450246 4.623204 3.920314 4.044765 2.704209 18 H 4.293690 4.978458 3.448265 4.598764 3.452049 19 H 4.606001 5.617018 4.330446 4.877539 4.661308 6 7 8 9 10 6 C 0.000000 7 C 2.526078 0.000000 8 C 2.874069 1.347086 0.000000 9 H 3.469905 3.394356 2.185097 0.000000 10 H 2.187822 3.924016 3.443304 2.493919 0.000000 11 H 3.496426 1.089596 2.130870 4.307213 5.013320 12 H 3.960866 2.134909 1.088738 2.458249 4.305979 13 C 1.487125 1.474619 2.469557 3.961316 3.497622 14 C 2.485524 2.443639 3.674420 5.299946 4.652934 15 H 2.767584 3.453767 4.598052 5.992760 4.912208 16 C 1.343390 3.777067 4.214664 4.572086 2.639928 17 H 2.138280 4.661761 4.876140 4.766856 2.443647 18 H 2.141095 4.214697 4.914362 5.559664 3.720742 19 H 3.486375 2.707851 4.047638 5.934795 5.609630 11 12 13 14 15 11 H 0.000000 12 H 2.496459 0.000000 13 C 2.187747 3.471712 0.000000 14 C 2.641288 4.574399 1.343373 0.000000 15 H 3.722406 5.560158 2.139856 1.081252 0.000000 16 C 4.651721 5.299839 2.485159 2.943782 2.702086 17 H 5.608125 5.932916 3.486546 4.022959 3.721979 18 H 4.914562 5.996460 2.769049 2.702761 2.090830 19 H 2.447632 4.771559 2.138331 1.079119 1.800289 16 17 18 19 16 C 0.000000 17 H 1.080180 0.000000 18 H 1.081265 1.800896 0.000000 19 H 4.021585 5.101158 3.720975 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 16 0 2.259380 -0.366445 -0.497545 2 8 0 2.166038 -1.649296 0.081452 3 8 0 2.461130 0.933493 0.013036 4 6 0 -1.823707 -1.677861 0.484610 5 6 0 -1.233697 -0.809647 1.329019 6 6 0 -0.929251 0.577327 0.939586 7 6 0 -1.909064 -0.026744 -1.308999 8 6 0 -2.191310 -1.267566 -0.867027 9 1 0 -2.048858 -2.702832 0.774427 10 1 0 -0.958140 -1.100370 2.343531 11 1 0 -2.180196 0.297233 -2.313363 12 1 0 -2.698520 -2.002006 -1.490473 13 6 0 -1.213654 0.964800 -0.467723 14 6 0 -0.855579 2.153581 -0.980785 15 1 0 -0.326286 2.911404 -0.419840 16 6 0 -0.426821 1.436421 1.841927 17 1 0 -0.216357 1.168377 2.866937 18 1 0 -0.179272 2.464747 1.617427 19 1 0 -1.061292 2.451106 -1.997475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365127 0.7139459 0.6279086 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 327.4143221294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.011024 -0.008273 -0.014372 Ang= -2.28 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) = -0.131588762956E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9996 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 16 0.000623686 -0.000647279 0.003636772 2 8 -0.000451680 0.000269111 -0.001604748 3 8 -0.000833595 0.000118072 -0.001889321 4 6 0.000435157 -0.000527599 -0.000472498 5 6 0.000173523 0.001142016 -0.000358025 6 6 0.000372417 -0.000363876 -0.000059179 7 6 -0.000281299 -0.000255088 0.000637386 8 6 -0.000196825 -0.000471934 0.000744733 9 1 -0.000133295 -0.000044364 0.000013768 10 1 -0.000099116 0.000012500 -0.000122471 11 1 0.000086553 0.000073789 0.000053253 12 1 0.000019170 -0.000039263 -0.000006023 13 6 0.000421083 0.000606467 -0.000541950 14 6 -0.000133694 0.000040635 0.000016252 15 1 0.000011329 0.000046449 0.000014115 16 6 -0.000115754 -0.000173238 -0.000010067 17 1 -0.000036002 0.000078038 -0.000052432 18 1 0.000112948 0.000053415 -0.000012768 19 1 0.000025393 0.000082149 0.000013204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003636772 RMS 0.000674854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002154001 RMS 0.000378760 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00970 0.00050 0.00102 0.00157 0.00290 Eigenvalues --- 0.00557 0.00647 0.00898 0.01291 0.01654 Eigenvalues --- 0.01813 0.01830 0.01928 0.02112 0.02430 Eigenvalues --- 0.02547 0.02648 0.03228 0.04662 0.04972 Eigenvalues --- 0.08456 0.08587 0.08658 0.10719 0.11120 Eigenvalues --- 0.11131 0.11248 0.11564 0.11930 0.12324 Eigenvalues --- 0.14536 0.15420 0.18120 0.22044 0.26169 Eigenvalues --- 0.26781 0.26998 0.27039 0.27597 0.27791 Eigenvalues --- 0.27945 0.28449 0.33731 0.36145 0.42137 Eigenvalues --- 0.46972 0.52326 0.53160 0.63914 0.76330 Eigenvalues --- 0.78315 Eigenvectors required to have negative eigenvalues: R4 R3 A3 A2 D28 1 -0.46053 0.40423 0.28939 -0.26912 -0.24447 A13 D29 A8 D35 A7 1 -0.24149 -0.22997 0.22963 0.17910 -0.17898 RFO step: Lambda0=6.061569354D-06 Lambda=-4.51708698D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05988212 RMS(Int)= 0.00096626 Iteration 2 RMS(Cart)= 0.00114392 RMS(Int)= 0.00019720 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00019720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66556 -0.00054 0.00000 -0.00765 -0.00761 2.65795 R2 2.66661 -0.00096 0.00000 -0.01037 -0.01025 2.65637 R3 7.02501 0.00016 0.00000 0.09100 0.09104 7.11605 R4 6.67585 0.00052 0.00000 0.11948 0.11940 6.79525 R5 2.54583 -0.00062 0.00000 -0.00139 -0.00128 2.54455 R6 2.75822 -0.00099 0.00000 -0.00155 -0.00152 2.75670 R7 2.05733 -0.00003 0.00000 0.00018 0.00018 2.05752 R8 2.78248 0.00071 0.00000 0.00245 0.00244 2.78492 R9 2.06117 -0.00010 0.00000 -0.00044 -0.00044 2.06074 R10 2.81026 0.00005 0.00000 0.00027 0.00023 2.81049 R11 2.53864 -0.00001 0.00000 -0.00027 -0.00027 2.53837 R12 2.54562 -0.00069 0.00000 -0.00170 -0.00177 2.54386 R13 2.05904 -0.00005 0.00000 0.00037 0.00037 2.05940 R14 2.78663 -0.00097 0.00000 -0.00183 -0.00193 2.78470 R15 2.05742 -0.00003 0.00000 0.00006 0.00006 2.05748 R16 2.53861 -0.00017 0.00000 -0.00014 -0.00014 2.53846 R17 2.04327 -0.00003 0.00000 -0.00046 -0.00046 2.04281 R18 2.03924 -0.00002 0.00000 0.00027 0.00027 2.03950 R19 2.04124 -0.00004 0.00000 -0.00004 -0.00004 2.04120 R20 2.04329 -0.00005 0.00000 -0.00050 -0.00050 2.04280 A1 2.34445 0.00215 0.00000 0.05493 0.05497 2.39942 A2 1.56365 -0.00030 0.00000 -0.02319 -0.02289 1.54076 A3 1.43519 -0.00045 0.00000 0.00424 0.00459 1.43979 A4 2.10549 0.00023 0.00000 0.00039 0.00061 2.10610 A5 2.12994 -0.00017 0.00000 -0.00090 -0.00101 2.12892 A6 2.04776 -0.00006 0.00000 0.00051 0.00040 2.04815 A7 1.61542 0.00012 0.00000 0.03996 0.04011 1.65553 A8 1.50566 -0.00003 0.00000 0.03250 0.03240 1.53805 A9 1.59170 -0.00008 0.00000 -0.07901 -0.07905 1.51264 A10 2.13156 -0.00024 0.00000 -0.00042 -0.00092 2.13065 A11 2.11983 -0.00018 0.00000 0.00116 0.00139 2.12122 A12 2.03179 0.00041 0.00000 -0.00073 -0.00047 2.03132 A13 1.94204 0.00004 0.00000 -0.03050 -0.03065 1.91138 A14 1.47974 0.00018 0.00000 0.04914 0.04919 1.52893 A15 1.32097 -0.00018 0.00000 -0.02470 -0.02466 1.29631 A16 2.04449 -0.00040 0.00000 -0.00165 -0.00130 2.04319 A17 2.09678 0.00050 0.00000 0.00090 0.00046 2.09724 A18 2.14188 -0.00010 0.00000 0.00078 0.00087 2.14274 A19 2.12254 -0.00012 0.00000 -0.00097 -0.00092 2.12162 A20 2.13057 0.00008 0.00000 0.00012 0.00002 2.13059 A21 2.03007 0.00004 0.00000 0.00084 0.00089 2.03096 A22 2.10597 0.00020 0.00000 0.00025 0.00029 2.10626 A23 2.04652 -0.00007 0.00000 0.00046 0.00044 2.04697 A24 2.13069 -0.00013 0.00000 -0.00072 -0.00074 2.12996 A25 2.04303 0.00013 0.00000 0.00017 0.00008 2.04311 A26 2.14244 0.00000 0.00000 -0.00042 -0.00039 2.14205 A27 2.09768 -0.00013 0.00000 0.00021 0.00025 2.09793 A28 2.15623 0.00001 0.00000 0.00049 0.00049 2.15672 A29 2.15675 -0.00009 0.00000 -0.00164 -0.00164 2.15512 A30 1.97019 0.00008 0.00000 0.00115 0.00115 1.97134 A31 2.15503 -0.00009 0.00000 -0.00121 -0.00121 2.15383 A32 2.15838 0.00000 0.00000 0.00018 0.00018 2.15856 A33 1.96971 0.00008 0.00000 0.00107 0.00106 1.97077 D1 1.29652 0.00031 0.00000 0.01153 0.01211 1.30863 D2 -1.33092 -0.00033 0.00000 -0.01464 -0.01434 -1.34526 D3 1.93746 0.00072 0.00000 0.00158 0.00269 1.94015 D4 -0.19263 0.00097 0.00000 0.00357 0.00282 -0.18981 D5 -2.22406 0.00054 0.00000 -0.00033 -0.00030 -2.22437 D6 0.61795 -0.00108 0.00000 -0.05576 -0.05623 0.56172 D7 -1.42636 -0.00072 0.00000 -0.07022 -0.07012 -1.49648 D8 2.66302 -0.00060 0.00000 -0.05970 -0.05924 2.60378 D9 -1.52461 0.00000 0.00000 -0.06585 -0.06581 -1.59042 D10 -0.00273 0.00004 0.00000 -0.00244 -0.00244 -0.00516 D11 3.13591 0.00003 0.00000 0.00232 0.00237 3.13828 D12 1.62060 -0.00006 0.00000 -0.06508 -0.06507 1.55553 D13 -3.14071 -0.00002 0.00000 -0.00167 -0.00169 3.14079 D14 -0.00207 -0.00003 0.00000 0.00309 0.00311 0.00105 D15 0.03708 0.00001 0.00000 0.00452 0.00452 0.04160 D16 -3.10292 0.00000 0.00000 0.00548 0.00547 -3.09744 D17 -3.10796 0.00007 0.00000 0.00379 0.00380 -3.10415 D18 0.03523 0.00006 0.00000 0.00474 0.00476 0.03999 D19 -0.15104 0.00004 0.00000 0.02007 0.02028 -0.13076 D20 1.50979 0.00010 0.00000 0.06183 0.06185 1.57164 D21 -1.64096 0.00006 0.00000 0.06636 0.06640 -1.57456 D22 -1.73366 -0.00010 0.00000 -0.04758 -0.04738 -1.78104 D23 -0.07283 -0.00003 0.00000 -0.00582 -0.00581 -0.07864 D24 3.05960 -0.00008 0.00000 -0.00129 -0.00126 3.05834 D25 1.41075 -0.00009 0.00000 -0.05211 -0.05196 1.35879 D26 3.07157 -0.00002 0.00000 -0.01036 -0.01038 3.06119 D27 -0.07918 -0.00007 0.00000 -0.00583 -0.00584 -0.08502 D28 2.05407 0.00011 0.00000 0.00253 0.00271 2.05678 D29 -1.07831 0.00011 0.00000 0.00752 0.00769 -1.07062 D30 0.11228 0.00002 0.00000 0.01183 0.01181 0.12409 D31 -3.02010 0.00001 0.00000 0.01682 0.01679 -3.00331 D32 -3.01990 0.00006 0.00000 0.00717 0.00714 -3.01276 D33 0.13090 0.00005 0.00000 0.01217 0.01212 0.14302 D34 -1.85069 0.00010 0.00000 0.04873 0.04885 -1.80184 D35 1.27769 0.00014 0.00000 0.05308 0.05320 1.33089 D36 0.00889 0.00001 0.00000 0.00017 0.00010 0.00898 D37 3.13727 0.00005 0.00000 0.00452 0.00445 -3.14147 D38 3.14079 -0.00004 0.00000 0.00495 0.00490 -3.13749 D39 -0.01401 0.00000 0.00000 0.00930 0.00925 -0.00476 D40 -3.13690 0.00003 0.00000 -0.00029 -0.00027 -3.13717 D41 0.00302 0.00004 0.00000 -0.00129 -0.00127 0.00175 D42 0.00931 -0.00003 0.00000 0.00226 0.00226 0.01157 D43 -3.13395 -0.00002 0.00000 0.00126 0.00126 -3.13270 D44 -0.08438 -0.00001 0.00000 -0.01048 -0.01045 -0.09483 D45 3.04825 0.00000 0.00000 -0.01534 -0.01530 3.03295 D46 3.06160 -0.00005 0.00000 -0.00805 -0.00804 3.05356 D47 -0.08896 -0.00005 0.00000 -0.01292 -0.01289 -0.10185 D48 0.01343 0.00000 0.00000 -0.00377 -0.00376 0.00967 D49 -3.13378 0.00002 0.00000 -0.00331 -0.00330 -3.13708 D50 -3.11867 -0.00001 0.00000 0.00138 0.00137 -3.11730 D51 0.01731 0.00001 0.00000 0.00184 0.00183 0.01914 Item Value Threshold Converged? Maximum Force 0.002154 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.248829 0.001800 NO RMS Displacement 0.060312 0.001200 NO Predicted change in Energy=-2.408167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.437727 -0.365743 -0.000814 2 8 0 -2.629394 0.848370 0.682931 3 8 0 -2.168651 -1.706570 0.324364 4 6 0 1.301698 2.012237 0.474515 5 6 0 1.085365 0.962300 1.289337 6 6 0 1.157544 -0.429065 0.808983 7 6 0 1.669095 0.567207 -1.454487 8 6 0 1.626427 1.807446 -0.932846 9 1 0 1.247235 3.039585 0.830961 10 1 0 0.844739 1.098976 2.344136 11 1 0 1.914045 0.397431 -2.502732 12 1 0 1.832043 2.693242 -1.531604 13 6 0 1.380189 -0.631463 -0.647509 14 6 0 1.310890 -1.838971 -1.231948 15 1 0 1.081408 -2.749781 -0.696839 16 6 0 1.029716 -1.449070 1.673597 17 1 0 0.864169 -1.313960 2.732407 18 1 0 1.073494 -2.489582 1.383793 19 1 0 1.474188 -2.000227 -2.286525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406526 0.000000 3 O 1.405688 2.620797 0.000000 4 C 4.456908 4.105059 5.088752 0.000000 5 C 3.979995 3.765653 4.317714 1.346516 0.000000 6 C 3.685885 3.998579 3.595893 2.468320 1.473718 7 C 4.455282 4.808806 4.802360 2.438061 2.832916 8 C 4.701997 4.652158 5.322735 1.458785 2.438262 9 H 5.085967 4.455513 5.869490 1.088790 2.133407 10 H 4.291710 3.859016 4.585966 2.130338 1.090496 11 H 5.077395 5.567283 5.393301 3.441884 3.922445 12 H 5.470982 5.311510 6.229648 2.183929 3.392846 13 C 3.881405 4.476241 3.833361 2.873021 2.525544 14 C 4.211676 5.139495 3.814033 4.212351 3.775561 15 H 4.307249 5.349815 3.562868 4.908912 4.210042 16 C 4.000051 4.432690 3.480846 3.673203 2.442428 17 H 4.390003 4.591406 3.892403 4.043896 2.704207 18 H 4.330877 5.034333 3.499571 4.598395 3.453194 19 H 4.816542 5.811330 4.491464 4.873700 4.659886 6 7 8 9 10 6 C 0.000000 7 C 2.525379 0.000000 8 C 2.873291 1.346151 0.000000 9 H 3.469879 3.393212 2.184712 0.000000 10 H 2.188482 3.923249 3.442613 2.493525 0.000000 11 H 3.496118 1.089790 2.129650 4.305708 5.012755 12 H 3.960063 2.133665 1.088771 2.458386 4.305556 13 C 1.487247 1.473598 2.467859 3.959816 3.497294 14 C 2.485307 2.442852 3.672245 5.297165 4.651581 15 H 2.767494 3.452798 4.595766 5.989861 4.910853 16 C 1.343245 3.776120 4.213610 4.572240 2.641284 17 H 2.137444 4.660126 4.874248 4.766088 2.444053 18 H 2.140841 4.213613 4.912943 5.559451 3.721872 19 H 3.485825 2.705918 4.044007 5.930424 5.607520 11 12 13 14 15 11 H 0.000000 12 H 2.494106 0.000000 13 C 2.187573 3.469793 0.000000 14 C 2.642003 4.571909 1.343297 0.000000 15 H 3.722832 5.557589 2.139854 1.081009 0.000000 16 C 4.651163 5.298659 2.485728 2.945042 2.704346 17 H 5.606940 5.930956 3.486533 4.023842 3.724044 18 H 4.913903 5.994715 2.769992 2.705874 2.096854 19 H 2.447240 4.767244 2.137457 1.079259 1.800891 16 17 18 19 16 C 0.000000 17 H 1.080157 0.000000 18 H 1.081003 1.801294 0.000000 19 H 4.022920 5.102230 3.724414 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 16 0 2.337700 -0.295105 -0.521506 2 8 0 2.318657 -1.596717 0.011185 3 8 0 2.479104 1.018626 -0.041845 4 6 0 -1.759527 -1.753440 0.453181 5 6 0 -1.151214 -0.897799 1.296351 6 6 0 -0.939770 0.520106 0.954764 7 6 0 -2.050261 -0.029206 -1.245827 8 6 0 -2.244238 -1.299824 -0.845796 9 1 0 -1.914254 -2.800888 0.706906 10 1 0 -0.786227 -1.220936 2.271825 11 1 0 -2.409787 0.325997 -2.211339 12 1 0 -2.765090 -2.027471 -1.466011 13 6 0 -1.335809 0.953328 -0.411755 14 6 0 -1.053767 2.173724 -0.897074 15 1 0 -0.514057 2.927860 -0.341582 16 6 0 -0.415404 1.361700 1.860893 17 1 0 -0.120886 1.057462 2.854592 18 1 0 -0.236311 2.410796 1.671451 19 1 0 -1.338727 2.502059 -1.884897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2457610 0.6828235 0.5976587 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 325.6640943184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 -0.014576 -0.012997 -0.017977 Ang= -3.04 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) = -0.134385253984E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9996 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 16 0.000304254 0.000825652 0.000171535 2 8 -0.000327083 0.000359155 -0.000007156 3 8 -0.000359868 -0.001430436 -0.000066630 4 6 0.000473964 0.000235160 -0.000117323 5 6 -0.000362682 -0.000364843 -0.000254495 6 6 0.000079780 0.000362937 -0.000019088 7 6 -0.000094144 -0.000743476 -0.000267088 8 6 -0.000000035 0.000657058 0.000531877 9 1 -0.000085379 0.000042205 -0.000020030 10 1 0.000098812 0.000044221 -0.000025090 11 1 0.000074421 -0.000037608 0.000026566 12 1 0.000000074 0.000055936 0.000013555 13 6 0.000077408 0.000023040 0.000032121 14 6 -0.000003647 0.000001410 -0.000028889 15 1 -0.000006911 0.000004485 -0.000006979 16 6 0.000132289 0.000046992 0.000029577 17 1 0.000010779 -0.000048093 -0.000021930 18 1 -0.000009507 -0.000004851 0.000003363 19 1 -0.000002526 -0.000028942 0.000026105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430436 RMS 0.000307663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001082603 RMS 0.000167389 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00965 0.00051 0.00114 0.00151 0.00263 Eigenvalues --- 0.00504 0.00617 0.00898 0.01290 0.01652 Eigenvalues --- 0.01812 0.01829 0.01928 0.02112 0.02428 Eigenvalues --- 0.02511 0.02637 0.03227 0.04659 0.04907 Eigenvalues --- 0.08441 0.08587 0.08658 0.10717 0.11119 Eigenvalues --- 0.11125 0.11245 0.11564 0.11902 0.12293 Eigenvalues --- 0.14518 0.15380 0.18116 0.21985 0.26164 Eigenvalues --- 0.26781 0.26998 0.27039 0.27593 0.27791 Eigenvalues --- 0.27944 0.28447 0.33714 0.36137 0.42152 Eigenvalues --- 0.46941 0.52282 0.53146 0.63904 0.76328 Eigenvalues --- 0.78313 Eigenvectors required to have negative eigenvalues: R4 R3 A3 A2 D28 1 0.50351 -0.37718 -0.28921 0.26556 0.24426 D29 A13 A8 A7 D35 1 0.23104 0.23001 -0.21918 0.19655 -0.15995 RFO step: Lambda0=1.661449216D-05 Lambda=-9.94457227D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04365386 RMS(Int)= 0.00057076 Iteration 2 RMS(Cart)= 0.00062580 RMS(Int)= 0.00013140 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00013140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65795 0.00029 0.00000 -0.00318 -0.00316 2.65479 R2 2.65637 0.00108 0.00000 0.00259 0.00264 2.65901 R3 7.11605 0.00005 0.00000 0.07719 0.07723 7.19328 R4 6.79525 0.00039 0.00000 0.06253 0.06248 6.85773 R5 2.54455 0.00022 0.00000 0.00096 0.00103 2.54557 R6 2.75670 -0.00026 0.00000 -0.00106 -0.00103 2.75567 R7 2.05752 0.00004 0.00000 0.00019 0.00019 2.05770 R8 2.78492 -0.00003 0.00000 -0.00159 -0.00158 2.78334 R9 2.06074 -0.00004 0.00000 -0.00002 -0.00002 2.06072 R10 2.81049 -0.00005 0.00000 -0.00037 -0.00041 2.81008 R11 2.53837 0.00000 0.00000 -0.00001 -0.00001 2.53836 R12 2.54386 0.00075 0.00000 0.00165 0.00162 2.54548 R13 2.05940 0.00000 0.00000 0.00006 0.00006 2.05946 R14 2.78470 -0.00010 0.00000 -0.00145 -0.00152 2.78317 R15 2.05748 0.00004 0.00000 -0.00006 -0.00006 2.05742 R16 2.53846 0.00003 0.00000 0.00003 0.00003 2.53849 R17 2.04281 -0.00001 0.00000 -0.00006 -0.00006 2.04275 R18 2.03950 -0.00002 0.00000 0.00001 0.00001 2.03952 R19 2.04120 -0.00003 0.00000 -0.00028 -0.00028 2.04092 R20 2.04280 0.00000 0.00000 -0.00014 -0.00014 2.04266 A1 2.39942 0.00033 0.00000 0.02137 0.02141 2.42083 A2 1.54076 -0.00015 0.00000 -0.03151 -0.03153 1.50924 A3 1.43979 -0.00031 0.00000 0.01989 0.01990 1.45969 A4 2.10610 -0.00006 0.00000 0.00019 0.00032 2.10642 A5 2.12892 0.00004 0.00000 -0.00044 -0.00051 2.12842 A6 2.04815 0.00002 0.00000 0.00026 0.00019 2.04834 A7 1.65553 0.00008 0.00000 0.02197 0.02203 1.67756 A8 1.53805 0.00008 0.00000 0.04004 0.03987 1.57793 A9 1.51264 -0.00004 0.00000 -0.05531 -0.05529 1.45736 A10 2.13065 0.00011 0.00000 -0.00108 -0.00142 2.12922 A11 2.12122 -0.00014 0.00000 -0.00088 -0.00085 2.12037 A12 2.03132 0.00003 0.00000 0.00198 0.00225 2.03357 A13 1.91138 0.00015 0.00000 -0.03783 -0.03799 1.87340 A14 1.52893 0.00002 0.00000 0.02379 0.02392 1.55285 A15 1.29631 -0.00011 0.00000 0.01481 0.01498 1.31129 A16 2.04319 0.00002 0.00000 0.00033 0.00050 2.04369 A17 2.09724 0.00010 0.00000 -0.00002 0.00001 2.09725 A18 2.14274 -0.00012 0.00000 -0.00033 -0.00053 2.14221 A19 2.12162 0.00005 0.00000 0.00006 0.00010 2.12172 A20 2.13059 -0.00003 0.00000 -0.00055 -0.00063 2.12996 A21 2.03096 -0.00002 0.00000 0.00049 0.00053 2.03148 A22 2.10626 -0.00006 0.00000 -0.00028 -0.00026 2.10600 A23 2.04697 -0.00002 0.00000 0.00043 0.00042 2.04739 A24 2.12996 0.00007 0.00000 -0.00016 -0.00017 2.12979 A25 2.04311 0.00002 0.00000 -0.00072 -0.00080 2.04231 A26 2.14205 -0.00004 0.00000 0.00010 0.00014 2.14220 A27 2.09793 0.00003 0.00000 0.00062 0.00066 2.09859 A28 2.15672 -0.00002 0.00000 0.00002 0.00002 2.15674 A29 2.15512 0.00004 0.00000 0.00009 0.00009 2.15521 A30 1.97134 -0.00002 0.00000 -0.00012 -0.00012 1.97122 A31 2.15383 0.00006 0.00000 0.00054 0.00054 2.15436 A32 2.15856 -0.00002 0.00000 -0.00010 -0.00010 2.15845 A33 1.97077 -0.00003 0.00000 -0.00042 -0.00042 1.97035 D1 1.30863 0.00020 0.00000 0.01327 0.01361 1.32224 D2 -1.34526 -0.00017 0.00000 -0.01920 -0.01886 -1.36412 D3 1.94015 0.00020 0.00000 -0.02135 -0.02077 1.91938 D4 -0.18981 0.00008 0.00000 -0.02377 -0.02453 -0.21435 D5 -2.22437 0.00006 0.00000 -0.02613 -0.02589 -2.25025 D6 0.56172 -0.00019 0.00000 -0.05059 -0.05061 0.51110 D7 -1.49648 -0.00024 0.00000 -0.05464 -0.05434 -1.55082 D8 2.60378 -0.00013 0.00000 -0.04172 -0.04193 2.56185 D9 -1.59042 -0.00007 0.00000 -0.05749 -0.05745 -1.64786 D10 -0.00516 0.00008 0.00000 0.00361 0.00358 -0.00158 D11 3.13828 -0.00007 0.00000 -0.00585 -0.00585 3.13244 D12 1.55553 -0.00010 0.00000 -0.05774 -0.05770 1.49784 D13 3.14079 0.00005 0.00000 0.00336 0.00333 -3.13907 D14 0.00105 -0.00010 0.00000 -0.00611 -0.00610 -0.00505 D15 0.04160 -0.00003 0.00000 0.00530 0.00531 0.04691 D16 -3.09744 -0.00002 0.00000 0.00561 0.00562 -3.09182 D17 -3.10415 -0.00001 0.00000 0.00554 0.00555 -3.09860 D18 0.03999 0.00001 0.00000 0.00585 0.00586 0.04585 D19 -0.13076 -0.00004 0.00000 0.02671 0.02671 -0.10405 D20 1.57164 0.00008 0.00000 0.03414 0.03416 1.60580 D21 -1.57456 -0.00001 0.00000 0.02953 0.02957 -1.54499 D22 -1.78104 -0.00018 0.00000 -0.02428 -0.02428 -1.80532 D23 -0.07864 -0.00006 0.00000 -0.01684 -0.01683 -0.09548 D24 3.05834 -0.00015 0.00000 -0.02145 -0.02142 3.03692 D25 1.35879 -0.00004 0.00000 -0.01528 -0.01530 1.34349 D26 3.06119 0.00008 0.00000 -0.00784 -0.00785 3.05334 D27 -0.08502 -0.00001 0.00000 -0.01245 -0.01244 -0.09746 D28 2.05678 0.00018 0.00000 -0.00918 -0.00921 2.04757 D29 -1.07062 0.00014 0.00000 -0.00925 -0.00928 -1.07990 D30 0.12409 0.00000 0.00000 0.02100 0.02102 0.14511 D31 -3.00331 -0.00004 0.00000 0.02093 0.02096 -2.98235 D32 -3.01276 0.00009 0.00000 0.02574 0.02574 -2.98702 D33 0.14302 0.00005 0.00000 0.02567 0.02567 0.16870 D34 -1.80184 -0.00004 0.00000 0.03853 0.03854 -1.76330 D35 1.33089 -0.00004 0.00000 0.04017 0.04019 1.37108 D36 0.00898 0.00006 0.00000 0.00226 0.00224 0.01123 D37 -3.14147 0.00006 0.00000 0.00391 0.00389 -3.13758 D38 -3.13749 -0.00004 0.00000 -0.00262 -0.00261 -3.14010 D39 -0.00476 -0.00004 0.00000 -0.00097 -0.00097 -0.00573 D40 -3.13717 0.00006 0.00000 -0.00018 -0.00017 -3.13734 D41 0.00175 0.00004 0.00000 -0.00051 -0.00050 0.00125 D42 0.01157 -0.00004 0.00000 0.00004 0.00005 0.01161 D43 -3.13270 -0.00005 0.00000 -0.00029 -0.00028 -3.13298 D44 -0.09483 0.00005 0.00000 -0.01332 -0.01332 -0.10815 D45 3.03295 0.00009 0.00000 -0.01326 -0.01326 3.01969 D46 3.05356 -0.00004 0.00000 -0.01312 -0.01311 3.04045 D47 -0.10185 0.00000 0.00000 -0.01305 -0.01305 -0.11489 D48 0.00967 0.00003 0.00000 0.00194 0.00194 0.01161 D49 -3.13708 0.00003 0.00000 0.00013 0.00013 -3.13695 D50 -3.11730 -0.00001 0.00000 0.00188 0.00188 -3.11542 D51 0.01914 -0.00001 0.00000 0.00007 0.00007 0.01921 Item Value Threshold Converged? Maximum Force 0.001083 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.185415 0.001800 NO RMS Displacement 0.043819 0.001200 NO Predicted change in Energy=-4.354945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.510584 -0.322277 0.069345 2 8 0 -2.716673 0.871296 0.781049 3 8 0 -2.219098 -1.673375 0.332901 4 6 0 1.284037 2.005860 0.458449 5 6 0 1.057296 0.955369 1.270622 6 6 0 1.160493 -0.434957 0.795518 7 6 0 1.709295 0.560020 -1.458114 8 6 0 1.646706 1.801446 -0.939103 9 1 0 1.209789 3.033392 0.811077 10 1 0 0.793628 1.093021 2.319758 11 1 0 1.982503 0.390100 -2.499359 12 1 0 1.863990 2.687384 -1.533453 13 6 0 1.405058 -0.637905 -0.657158 14 6 0 1.341743 -1.845166 -1.242814 15 1 0 1.100016 -2.755194 -0.711846 16 6 0 1.045408 -1.454686 1.662239 17 1 0 0.866526 -1.320336 2.718823 18 1 0 1.115319 -2.494824 1.376525 19 1 0 1.521021 -2.006809 -2.294740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.404853 0.000000 3 O 1.407086 2.631305 0.000000 4 C 4.468868 4.170970 5.081780 0.000000 5 C 3.975578 3.806520 4.303995 1.347059 0.000000 6 C 3.743906 4.091323 3.628957 2.467077 1.472881 7 C 4.573725 4.969904 4.860870 2.438138 2.833268 8 C 4.776005 4.781546 5.351337 1.458240 2.438470 9 H 5.064766 4.482484 5.842908 1.088890 2.133686 10 H 4.240902 3.839141 4.547205 2.130316 1.090484 11 H 5.224323 5.751077 5.471113 3.441971 3.922791 12 H 5.546523 5.444040 6.258682 2.183688 3.393150 13 C 3.994957 4.618960 3.897040 2.872058 2.525033 14 C 4.345271 5.286392 3.897689 4.210467 3.773761 15 H 4.423323 5.472411 3.643947 4.906230 4.207170 16 C 4.057677 4.509983 3.531567 3.671707 2.441694 17 H 4.406896 4.625747 3.916419 4.043166 2.704166 18 H 4.424461 5.135126 3.589188 4.596465 3.452305 19 H 4.967936 5.975116 4.583030 4.872138 4.658470 6 7 8 9 10 6 C 0.000000 7 C 2.523890 0.000000 8 C 2.871726 1.347008 0.000000 9 H 3.468734 3.393569 2.184426 0.000000 10 H 2.189204 3.923628 3.442351 2.492859 0.000000 11 H 3.494658 1.089819 2.130506 4.306166 5.013124 12 H 3.958286 2.134312 1.088738 2.458561 4.305218 13 C 1.487033 1.472791 2.467452 3.958821 3.497425 14 C 2.485225 2.442615 3.671924 5.294923 4.650301 15 H 2.767545 3.452358 4.594941 5.986574 4.908488 16 C 1.343241 3.773114 4.210811 4.571033 2.643206 17 H 2.137619 4.657554 4.871820 4.765740 2.447215 18 H 2.140716 4.209520 4.909424 5.557862 3.723682 19 H 3.485741 2.706288 4.044299 5.928456 5.606393 11 12 13 14 15 11 H 0.000000 12 H 2.494902 0.000000 13 C 2.187222 3.469302 0.000000 14 C 2.643084 4.571786 1.343311 0.000000 15 H 3.723823 5.557009 2.139849 1.080977 0.000000 16 C 4.647610 5.295212 2.485172 2.946120 2.707504 17 H 5.603608 5.927783 3.486112 4.024407 3.725966 18 H 4.908897 5.990306 2.769109 2.708185 2.104595 19 H 2.449491 4.767875 2.137527 1.079266 1.800800 16 17 18 19 16 C 0.000000 17 H 1.080009 0.000000 18 H 1.080929 1.800856 0.000000 19 H 4.023522 5.102492 3.725714 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 16 0 2.393775 -0.234331 -0.527386 2 8 0 2.467442 -1.526336 0.019339 3 8 0 2.453194 1.102552 -0.092524 4 6 0 -1.672143 -1.816902 0.439335 5 6 0 -1.078414 -0.942668 1.274662 6 6 0 -0.967244 0.490605 0.954116 7 6 0 -2.125639 -0.082966 -1.213639 8 6 0 -2.235635 -1.369171 -0.828923 9 1 0 -1.755963 -2.875976 0.678117 10 1 0 -0.660245 -1.261750 2.229898 11 1 0 -2.544565 0.268337 -2.156397 12 1 0 -2.744519 -2.113031 -1.439710 13 6 0 -1.428044 0.921178 -0.392560 14 6 0 -1.217034 2.158388 -0.871383 15 1 0 -0.691316 2.929080 -0.325339 16 6 0 -0.477048 1.349471 1.863155 17 1 0 -0.138085 1.049008 2.843586 18 1 0 -0.373934 2.411407 1.689755 19 1 0 -1.549653 2.484883 -1.844821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2467540 0.6632296 0.5785922 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 324.4301183275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 -0.001494 -0.004867 -0.019679 Ang= -2.33 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) = -0.134787208305E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9996 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 16 0.000888728 -0.002089929 -0.000583611 2 8 -0.000231528 0.000436781 0.000720134 3 8 -0.000880074 0.001407032 -0.000051656 4 6 0.000137145 0.000030627 0.000455478 5 6 0.000187945 0.000624434 -0.000470333 6 6 0.000027307 -0.000252213 0.000195552 7 6 0.000047498 0.000536167 -0.000198347 8 6 0.000048159 -0.000201877 -0.000167803 9 1 -0.000049469 0.000015157 -0.000022723 10 1 -0.000120736 -0.000068543 -0.000091466 11 1 0.000033747 0.000009655 0.000033778 12 1 -0.000013575 0.000015963 0.000008495 13 6 -0.000046108 -0.000361249 0.000122387 14 6 -0.000072530 -0.000021399 0.000015401 15 1 0.000002427 0.000022176 -0.000000733 16 6 0.000075809 -0.000098512 0.000022416 17 1 -0.000042161 -0.000004632 0.000006305 18 1 0.000003723 0.000006885 -0.000008581 19 1 0.000003690 -0.000006524 0.000015307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002089929 RMS 0.000431251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001598594 RMS 0.000208691 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00944 0.00035 0.00075 0.00126 0.00250 Eigenvalues --- 0.00486 0.00617 0.00898 0.01290 0.01652 Eigenvalues --- 0.01812 0.01829 0.01927 0.02112 0.02425 Eigenvalues --- 0.02495 0.02635 0.03227 0.04658 0.04895 Eigenvalues --- 0.08451 0.08587 0.08658 0.10716 0.11118 Eigenvalues --- 0.11126 0.11243 0.11564 0.11875 0.12294 Eigenvalues --- 0.14509 0.15357 0.18113 0.21988 0.26162 Eigenvalues --- 0.26781 0.26998 0.27039 0.27589 0.27791 Eigenvalues --- 0.27943 0.28446 0.33712 0.36134 0.42171 Eigenvalues --- 0.46950 0.52251 0.53131 0.63898 0.76328 Eigenvalues --- 0.78310 Eigenvectors required to have negative eigenvalues: R4 R3 A3 A2 D28 1 0.56664 -0.31883 -0.27593 0.24454 0.23934 D29 A7 A13 A8 D1 1 0.22714 0.22135 0.19965 -0.18760 0.14817 RFO step: Lambda0=2.334089697D-05 Lambda=-6.47934468D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07108238 RMS(Int)= 0.00144899 Iteration 2 RMS(Cart)= 0.00164087 RMS(Int)= 0.00028962 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00028962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65479 0.00082 0.00000 0.00886 0.00881 2.66360 R2 2.65901 -0.00160 0.00000 -0.01277 -0.01271 2.64630 R3 7.19328 -0.00005 0.00000 0.06111 0.06112 7.25440 R4 6.85773 0.00029 0.00000 0.00571 0.00570 6.86343 R5 2.54557 -0.00021 0.00000 -0.00078 -0.00066 2.54491 R6 2.75567 0.00014 0.00000 -0.00053 -0.00043 2.75525 R7 2.05770 0.00001 0.00000 -0.00001 -0.00001 2.05769 R8 2.78334 0.00029 0.00000 0.00146 0.00150 2.78484 R9 2.06072 -0.00007 0.00000 0.00000 0.00000 2.06072 R10 2.81008 0.00003 0.00000 0.00061 0.00051 2.81060 R11 2.53836 0.00008 0.00000 -0.00028 -0.00028 2.53808 R12 2.54548 -0.00009 0.00000 -0.00152 -0.00154 2.54394 R13 2.05946 -0.00003 0.00000 0.00006 0.00006 2.05952 R14 2.78317 0.00051 0.00000 -0.00002 -0.00014 2.78304 R15 2.05742 0.00001 0.00000 -0.00001 -0.00001 2.05741 R16 2.53849 0.00000 0.00000 -0.00026 -0.00026 2.53823 R17 2.04275 -0.00002 0.00000 -0.00040 -0.00040 2.04235 R18 2.03952 -0.00001 0.00000 0.00007 0.00007 2.03959 R19 2.04092 0.00001 0.00000 0.00023 0.00023 2.04115 R20 2.04266 0.00000 0.00000 -0.00025 -0.00025 2.04241 A1 2.42083 -0.00030 0.00000 0.00362 0.00398 2.42480 A2 1.50924 0.00014 0.00000 -0.04683 -0.04706 1.46218 A3 1.45969 -0.00005 0.00000 0.03519 0.03511 1.49479 A4 2.10642 -0.00011 0.00000 -0.00010 0.00017 2.10658 A5 2.12842 0.00007 0.00000 0.00003 -0.00010 2.12832 A6 2.04834 0.00004 0.00000 0.00007 -0.00007 2.04828 A7 1.67756 0.00026 0.00000 0.03516 0.03504 1.71261 A8 1.57793 -0.00022 0.00000 0.05289 0.05247 1.63040 A9 1.45736 -0.00011 0.00000 -0.09443 -0.09437 1.36299 A10 2.12922 0.00024 0.00000 0.00098 0.00025 2.12947 A11 2.12037 -0.00004 0.00000 0.00055 0.00069 2.12106 A12 2.03357 -0.00020 0.00000 -0.00150 -0.00092 2.03265 A13 1.87340 0.00006 0.00000 -0.05302 -0.05310 1.82029 A14 1.55285 0.00000 0.00000 0.06419 0.06426 1.61711 A15 1.31129 -0.00001 0.00000 -0.01645 -0.01620 1.29509 A16 2.04369 -0.00012 0.00000 -0.00175 -0.00109 2.04261 A17 2.09725 0.00006 0.00000 0.00112 0.00046 2.09770 A18 2.14221 0.00005 0.00000 0.00065 0.00064 2.14285 A19 2.12172 -0.00003 0.00000 -0.00015 -0.00011 2.12162 A20 2.12996 0.00004 0.00000 0.00034 0.00024 2.13020 A21 2.03148 -0.00001 0.00000 -0.00018 -0.00013 2.03135 A22 2.10600 0.00005 0.00000 0.00007 0.00019 2.10619 A23 2.04739 -0.00004 0.00000 -0.00013 -0.00018 2.04721 A24 2.12979 -0.00001 0.00000 0.00005 0.00000 2.12978 A25 2.04231 -0.00010 0.00000 0.00063 0.00042 2.04273 A26 2.14220 -0.00002 0.00000 -0.00082 -0.00072 2.14148 A27 2.09859 0.00013 0.00000 0.00018 0.00028 2.09887 A28 2.15674 -0.00002 0.00000 -0.00004 -0.00004 2.15669 A29 2.15521 0.00002 0.00000 -0.00038 -0.00038 2.15482 A30 1.97122 0.00000 0.00000 0.00043 0.00043 1.97165 A31 2.15436 0.00001 0.00000 -0.00038 -0.00038 2.15399 A32 2.15845 -0.00002 0.00000 -0.00015 -0.00015 2.15831 A33 1.97035 0.00000 0.00000 0.00052 0.00052 1.97087 D1 1.32224 0.00034 0.00000 0.01808 0.01826 1.34050 D2 -1.36412 -0.00012 0.00000 -0.03105 -0.03070 -1.39482 D3 1.91938 0.00002 0.00000 -0.02825 -0.02711 1.89227 D4 -0.21435 -0.00021 0.00000 -0.03885 -0.04046 -0.25481 D5 -2.25025 -0.00004 0.00000 -0.03544 -0.03501 -2.28526 D6 0.51110 0.00010 0.00000 -0.04678 -0.04744 0.46367 D7 -1.55082 0.00021 0.00000 -0.05927 -0.05849 -1.60931 D8 2.56185 0.00015 0.00000 -0.04186 -0.04125 2.52060 D9 -1.64786 0.00006 0.00000 -0.08654 -0.08657 -1.73444 D10 -0.00158 0.00000 0.00000 -0.00118 -0.00116 -0.00274 D11 3.13244 0.00002 0.00000 0.00300 0.00308 3.13552 D12 1.49784 0.00002 0.00000 -0.08709 -0.08714 1.41069 D13 -3.13907 -0.00003 0.00000 -0.00172 -0.00173 -3.14080 D14 -0.00505 -0.00001 0.00000 0.00246 0.00252 -0.00253 D15 0.04691 0.00001 0.00000 0.00009 0.00006 0.04697 D16 -3.09182 -0.00001 0.00000 0.00046 0.00045 -3.09137 D17 -3.09860 0.00005 0.00000 0.00061 0.00060 -3.09800 D18 0.04585 0.00003 0.00000 0.00098 0.00099 0.04684 D19 -0.10405 0.00018 0.00000 0.03116 0.03159 -0.07246 D20 1.60580 0.00017 0.00000 0.07704 0.07724 1.68304 D21 -1.54499 0.00015 0.00000 0.07923 0.07945 -1.46555 D22 -1.80532 -0.00002 0.00000 -0.04388 -0.04365 -1.84897 D23 -0.09548 -0.00002 0.00000 0.00200 0.00200 -0.09347 D24 3.03692 -0.00004 0.00000 0.00419 0.00420 3.04112 D25 1.34349 -0.00004 0.00000 -0.04787 -0.04770 1.29579 D26 3.05334 -0.00004 0.00000 -0.00199 -0.00205 3.05129 D27 -0.09746 -0.00006 0.00000 0.00020 0.00015 -0.09730 D28 2.04757 0.00005 0.00000 -0.02770 -0.02742 2.02015 D29 -1.07990 0.00005 0.00000 -0.02626 -0.02600 -1.10590 D30 0.14511 0.00001 0.00000 -0.00163 -0.00166 0.14346 D31 -2.98235 0.00001 0.00000 -0.00019 -0.00024 -2.98259 D32 -2.98702 0.00003 0.00000 -0.00388 -0.00392 -2.99094 D33 0.16870 0.00003 0.00000 -0.00245 -0.00250 0.16620 D34 -1.76330 0.00000 0.00000 0.07164 0.07176 -1.69154 D35 1.37108 -0.00002 0.00000 0.07071 0.07083 1.44191 D36 0.01123 0.00005 0.00000 0.00077 0.00071 0.01193 D37 -3.13758 0.00002 0.00000 -0.00015 -0.00022 -3.13780 D38 -3.14010 0.00002 0.00000 0.00308 0.00303 -3.13708 D39 -0.00573 0.00000 0.00000 0.00215 0.00210 -0.00363 D40 -3.13734 0.00000 0.00000 0.00028 0.00033 -3.13701 D41 0.00125 0.00003 0.00000 -0.00011 -0.00008 0.00117 D42 0.01161 -0.00001 0.00000 0.00023 0.00022 0.01183 D43 -3.13298 0.00001 0.00000 -0.00016 -0.00019 -3.13317 D44 -0.10815 -0.00001 0.00000 0.00046 0.00054 -0.10760 D45 3.01969 -0.00001 0.00000 -0.00095 -0.00084 3.01885 D46 3.04045 -0.00002 0.00000 0.00041 0.00044 3.04089 D47 -0.11489 -0.00002 0.00000 -0.00100 -0.00095 -0.11584 D48 0.01161 0.00000 0.00000 -0.00255 -0.00254 0.00906 D49 -3.13695 0.00001 0.00000 -0.00210 -0.00209 -3.13904 D50 -3.11542 0.00000 0.00000 -0.00107 -0.00108 -3.11650 D51 0.01921 0.00001 0.00000 -0.00062 -0.00063 0.01858 Item Value Threshold Converged? Maximum Force 0.001599 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.337601 0.001800 NO RMS Displacement 0.071263 0.001200 NO Predicted change in Energy=-2.292609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.589827 -0.260224 0.199585 2 8 0 -2.809391 0.906287 0.959700 3 8 0 -2.267194 -1.607661 0.402887 4 6 0 1.258074 1.995546 0.429530 5 6 0 1.019316 0.943919 1.236190 6 6 0 1.154842 -0.446659 0.767534 7 6 0 1.764052 0.553126 -1.468939 8 6 0 1.668247 1.793642 -0.954954 9 1 0 1.158306 3.022612 0.777157 10 1 0 0.717367 1.079273 2.275260 11 1 0 2.073263 0.385392 -2.500456 12 1 0 1.893112 2.681482 -1.543611 13 6 0 1.449978 -0.647677 -0.676266 14 6 0 1.420780 -1.856344 -1.261404 15 1 0 1.174986 -2.768595 -0.736579 16 6 0 1.020773 -1.466525 1.631130 17 1 0 0.802568 -1.332611 2.680481 18 1 0 1.112268 -2.505967 1.349503 19 1 0 1.634951 -2.016656 -2.307027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409515 0.000000 3 O 1.400360 2.631340 0.000000 4 C 4.466287 4.244036 5.040964 0.000000 5 C 3.943403 3.838862 4.243359 1.346709 0.000000 6 C 3.792080 4.193153 3.631972 2.467645 1.473673 7 C 4.733051 5.190317 4.942031 2.437370 2.832856 8 C 4.866470 4.950004 5.375899 1.458013 2.438084 9 H 5.015886 4.500530 5.771790 1.088882 2.133306 10 H 4.127980 3.768109 4.430913 2.130408 1.090487 11 H 5.426919 6.007023 5.589385 3.441213 3.922407 12 H 5.638183 5.615284 6.284404 2.183361 3.392630 13 C 4.151778 4.820105 3.987920 2.871627 2.525101 14 C 4.557088 5.519038 4.053746 4.209844 3.773674 15 H 4.619756 5.679558 3.807197 4.905482 4.206995 16 C 4.067053 4.555350 3.512723 3.672341 2.442584 17 H 4.337420 4.584758 3.832300 4.043624 2.704727 18 H 4.480088 5.212949 3.622678 4.596872 3.452998 19 H 5.216983 6.242378 4.768401 4.871196 4.658154 6 7 8 9 10 6 C 0.000000 7 C 2.524386 0.000000 8 C 2.872195 1.346194 0.000000 9 H 3.469287 3.392674 2.184174 0.000000 10 H 2.189313 3.923188 3.442206 2.493052 0.000000 11 H 3.495078 1.089850 2.129738 4.305209 5.012723 12 H 3.958750 2.133572 1.088733 2.458103 4.305023 13 C 1.487304 1.472720 2.466850 3.958350 3.497225 14 C 2.484859 2.442632 3.671178 5.294226 4.649798 15 H 2.766613 3.452127 4.594018 5.985796 4.907818 16 C 1.343092 3.773842 4.211382 4.571710 2.643491 17 H 2.137375 4.658127 4.872294 4.766253 2.447172 18 H 2.140386 4.210284 4.909815 5.558318 3.723832 19 H 3.485445 2.706075 4.043214 5.927361 5.605720 11 12 13 14 15 11 H 0.000000 12 H 2.493999 0.000000 13 C 2.187096 3.468711 0.000000 14 C 2.643174 4.571061 1.343173 0.000000 15 H 3.723681 5.556108 2.139521 1.080767 0.000000 16 C 4.648369 5.295839 2.485719 2.945965 2.706513 17 H 5.604312 5.928337 3.486548 4.024293 3.725190 18 H 4.909752 5.990781 2.769662 2.708140 2.103484 19 H 2.449361 4.766755 2.137218 1.079305 1.800913 16 17 18 19 16 C 0.000000 17 H 1.080131 0.000000 18 H 1.080799 1.801161 0.000000 19 H 4.023548 5.102550 3.725968 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 16 0 2.452042 -0.152450 -0.556044 2 8 0 2.656259 -1.421717 0.021873 3 8 0 2.404556 1.190977 -0.163669 4 6 0 -1.541547 -1.887573 0.438093 5 6 0 -0.955686 -0.983338 1.246022 6 6 0 -0.975119 0.459597 0.947231 7 6 0 -2.244573 -0.170004 -1.141934 8 6 0 -2.228721 -1.465586 -0.776618 9 1 0 -1.527162 -2.953446 0.660289 10 1 0 -0.443033 -1.283349 2.160538 11 1 0 -2.757269 0.161900 -2.044572 12 1 0 -2.723924 -2.237158 -1.363807 13 6 0 -1.566099 0.872650 -0.353615 14 6 0 -1.483905 2.128962 -0.821633 15 1 0 -0.979786 2.929547 -0.299153 16 6 0 -0.481276 1.339569 1.833609 17 1 0 -0.046270 1.050856 2.779177 18 1 0 -0.470225 2.408465 1.674035 19 1 0 -1.909973 2.442649 -1.762358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614310 0.6405815 0.5552583 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 323.2035900297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 0.000633 -0.012435 -0.025532 Ang= 3.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134373425102E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9996 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 16 -0.001316312 0.008029887 0.000840143 2 8 0.000622206 -0.003538761 -0.001803425 3 8 0.000529026 -0.004750252 0.001010004 4 6 0.000069151 0.000301705 0.000495685 5 6 -0.000208865 -0.000225805 -0.000369374 6 6 0.000043245 0.000376198 -0.000021377 7 6 0.000186383 -0.000301422 -0.000579760 8 6 0.000102591 0.000707516 -0.000008388 9 1 0.000003235 0.000065221 0.000014412 10 1 0.000066092 -0.000006899 -0.000024783 11 1 0.000016747 -0.000034708 -0.000034740 12 1 -0.000004863 0.000063336 -0.000007832 13 6 -0.000212330 -0.000408705 0.000492523 14 6 0.000029900 -0.000118952 -0.000115735 15 1 -0.000012535 -0.000025103 -0.000009028 16 6 0.000053932 -0.000007765 0.000117342 17 1 0.000028829 -0.000065715 -0.000032903 18 1 0.000002200 -0.000025023 0.000024400 19 1 0.000001369 -0.000034755 0.000012834 ------------------------------------------------------------------- Cartesian Forces: Max 0.008029887 RMS 0.001383867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004653149 RMS 0.000619501 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00926 -0.00149 0.00071 0.00127 0.00252 Eigenvalues --- 0.00485 0.00619 0.00898 0.01290 0.01651 Eigenvalues --- 0.01811 0.01828 0.01926 0.02112 0.02424 Eigenvalues --- 0.02488 0.02634 0.03227 0.04657 0.04874 Eigenvalues --- 0.08452 0.08586 0.08658 0.10712 0.11110 Eigenvalues --- 0.11118 0.11235 0.11563 0.11805 0.12242 Eigenvalues --- 0.14479 0.15316 0.18108 0.22276 0.26156 Eigenvalues --- 0.26780 0.26998 0.27038 0.27584 0.27791 Eigenvalues --- 0.27942 0.28444 0.33685 0.36122 0.42163 Eigenvalues --- 0.46936 0.52209 0.53119 0.63892 0.76324 Eigenvalues --- 0.78309 Eigenvectors required to have negative eigenvalues: R4 R3 A3 A7 D28 1 -0.58353 0.27823 0.25930 -0.24350 -0.22652 A2 D29 A13 D1 A8 1 -0.21812 -0.21493 -0.16871 -0.15937 0.15615 RFO step: Lambda0=2.573407703D-05 Lambda=-1.57479467D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.12832951 RMS(Int)= 0.00452315 Iteration 2 RMS(Cart)= 0.00526289 RMS(Int)= 0.00094012 Iteration 3 RMS(Cart)= 0.00001231 RMS(Int)= 0.00094008 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66360 -0.00391 0.00000 -0.03722 -0.03742 2.62618 R2 2.64630 0.00465 0.00000 0.03916 0.03924 2.68554 R3 7.25440 -0.00009 0.00000 0.10427 0.10419 7.35859 R4 6.86343 0.00031 0.00000 -0.00795 -0.00785 6.85558 R5 2.54491 0.00014 0.00000 0.00052 0.00086 2.54577 R6 2.75525 0.00034 0.00000 0.00028 0.00062 2.75586 R7 2.05769 0.00007 0.00000 0.00012 0.00012 2.05781 R8 2.78484 -0.00008 0.00000 -0.00049 -0.00039 2.78445 R9 2.06072 -0.00004 0.00000 0.00030 0.00030 2.06102 R10 2.81060 -0.00006 0.00000 -0.00111 -0.00147 2.80913 R11 2.53808 0.00014 0.00000 0.00017 0.00017 2.53825 R12 2.54394 0.00090 0.00000 0.00152 0.00154 2.54548 R13 2.05952 0.00004 0.00000 0.00022 0.00022 2.05974 R14 2.78304 0.00063 0.00000 0.00027 -0.00004 2.78300 R15 2.05741 0.00005 0.00000 -0.00028 -0.00028 2.05713 R16 2.53823 0.00021 0.00000 0.00014 0.00014 2.53837 R17 2.04235 0.00002 0.00000 -0.00035 -0.00035 2.04200 R18 2.03959 -0.00001 0.00000 0.00005 0.00005 2.03964 R19 2.04115 -0.00005 0.00000 -0.00027 -0.00027 2.04088 R20 2.04241 0.00002 0.00000 -0.00010 -0.00010 2.04231 A1 2.42480 -0.00049 0.00000 -0.00554 -0.00391 2.42089 A2 1.46218 0.00022 0.00000 -0.08745 -0.08864 1.37354 A3 1.49479 -0.00032 0.00000 0.06972 0.06917 1.56397 A4 2.10658 -0.00019 0.00000 0.00033 0.00105 2.10764 A5 2.12832 0.00011 0.00000 -0.00008 -0.00044 2.12788 A6 2.04828 0.00009 0.00000 -0.00026 -0.00062 2.04766 A7 1.71261 -0.00006 0.00000 0.05122 0.05035 1.76295 A8 1.63040 -0.00007 0.00000 0.10165 0.10002 1.73042 A9 1.36299 0.00012 0.00000 -0.15552 -0.15491 1.20807 A10 2.12947 0.00040 0.00000 -0.00109 -0.00328 2.12619 A11 2.12106 -0.00011 0.00000 -0.00014 0.00005 2.12110 A12 2.03265 -0.00030 0.00000 0.00122 0.00322 2.03587 A13 1.82029 0.00008 0.00000 -0.10414 -0.10433 1.71597 A14 1.61711 0.00011 0.00000 0.11590 0.11619 1.73331 A15 1.29509 -0.00016 0.00000 -0.01849 -0.01768 1.27741 A16 2.04261 0.00005 0.00000 0.00243 0.00454 2.04715 A17 2.09770 -0.00002 0.00000 -0.00255 -0.00446 2.09324 A18 2.14285 -0.00004 0.00000 0.00013 -0.00008 2.14278 A19 2.12162 0.00005 0.00000 0.00010 0.00024 2.12185 A20 2.13020 -0.00004 0.00000 0.00029 0.00001 2.13021 A21 2.03135 -0.00001 0.00000 -0.00039 -0.00025 2.03110 A22 2.10619 -0.00014 0.00000 -0.00015 0.00022 2.10641 A23 2.04721 0.00004 0.00000 0.00015 -0.00004 2.04716 A24 2.12978 0.00010 0.00000 0.00000 -0.00019 2.12960 A25 2.04273 -0.00008 0.00000 -0.00071 -0.00146 2.04127 A26 2.14148 0.00006 0.00000 0.00111 0.00148 2.14296 A27 2.09887 0.00002 0.00000 -0.00037 0.00001 2.09888 A28 2.15669 0.00000 0.00000 0.00011 0.00011 2.15681 A29 2.15482 0.00004 0.00000 0.00009 0.00009 2.15491 A30 1.97165 -0.00004 0.00000 -0.00021 -0.00021 1.97144 A31 2.15399 0.00006 0.00000 0.00108 0.00108 2.15506 A32 2.15831 0.00000 0.00000 -0.00008 -0.00008 2.15822 A33 1.97087 -0.00006 0.00000 -0.00100 -0.00100 1.96986 D1 1.34050 0.00010 0.00000 0.02628 0.02611 1.36661 D2 -1.39482 -0.00026 0.00000 -0.05624 -0.05557 -1.45039 D3 1.89227 -0.00009 0.00000 -0.05670 -0.05387 1.83839 D4 -0.25481 -0.00047 0.00000 -0.08523 -0.09069 -0.34550 D5 -2.28526 -0.00018 0.00000 -0.07145 -0.06976 -2.35502 D6 0.46367 0.00007 0.00000 -0.08315 -0.08509 0.37858 D7 -1.60931 -0.00004 0.00000 -0.10226 -0.09910 -1.70841 D8 2.52060 0.00001 0.00000 -0.06909 -0.06754 2.45305 D9 -1.73444 0.00005 0.00000 -0.15483 -0.15468 -1.88912 D10 -0.00274 0.00003 0.00000 0.00098 0.00099 -0.00176 D11 3.13552 -0.00006 0.00000 -0.00288 -0.00261 3.13291 D12 1.41069 0.00004 0.00000 -0.15336 -0.15332 1.25737 D13 -3.14080 0.00002 0.00000 0.00245 0.00235 -3.13845 D14 -0.00253 -0.00007 0.00000 -0.00141 -0.00125 -0.00378 D15 0.04697 -0.00001 0.00000 -0.00364 -0.00370 0.04327 D16 -3.09137 -0.00001 0.00000 -0.00196 -0.00199 -3.09336 D17 -3.09800 -0.00001 0.00000 -0.00504 -0.00500 -3.10301 D18 0.04684 -0.00001 0.00000 -0.00336 -0.00329 0.04355 D19 -0.07246 -0.00027 0.00000 0.05413 0.05558 -0.01688 D20 1.68304 -0.00008 0.00000 0.13243 0.13332 1.81636 D21 -1.46555 -0.00013 0.00000 0.13290 0.13373 -1.33182 D22 -1.84897 -0.00024 0.00000 -0.07303 -0.07242 -1.92139 D23 -0.09347 -0.00004 0.00000 0.00527 0.00532 -0.08815 D24 3.04112 -0.00010 0.00000 0.00574 0.00574 3.04685 D25 1.29579 -0.00016 0.00000 -0.06935 -0.06899 1.22680 D26 3.05129 0.00004 0.00000 0.00895 0.00875 3.06004 D27 -0.09730 -0.00001 0.00000 0.00941 0.00917 -0.08814 D28 2.02015 0.00017 0.00000 -0.06365 -0.06272 1.95743 D29 -1.10590 0.00013 0.00000 -0.06571 -0.06486 -1.17075 D30 0.14346 0.00000 0.00000 -0.00894 -0.00904 0.13441 D31 -2.98259 -0.00004 0.00000 -0.01100 -0.01118 -2.99377 D32 -2.99094 0.00005 0.00000 -0.00941 -0.00945 -3.00039 D33 0.16620 0.00002 0.00000 -0.01146 -0.01159 0.15461 D34 -1.69154 0.00000 0.00000 0.13264 0.13280 -1.55874 D35 1.44191 0.00001 0.00000 0.13147 0.13163 1.57354 D36 0.01193 0.00001 0.00000 0.00061 0.00055 0.01248 D37 -3.13780 0.00003 0.00000 -0.00056 -0.00062 -3.13842 D38 -3.13708 -0.00004 0.00000 0.00111 0.00101 -3.13607 D39 -0.00363 -0.00003 0.00000 -0.00006 -0.00016 -0.00379 D40 -3.13701 0.00002 0.00000 -0.00047 -0.00033 -3.13735 D41 0.00117 0.00002 0.00000 -0.00223 -0.00213 -0.00096 D42 0.01183 -0.00002 0.00000 -0.00057 -0.00059 0.01124 D43 -3.13317 -0.00002 0.00000 -0.00233 -0.00239 -3.13556 D44 -0.10760 0.00003 0.00000 0.00699 0.00723 -0.10037 D45 3.01885 0.00007 0.00000 0.00901 0.00933 3.02817 D46 3.04089 -0.00001 0.00000 0.00690 0.00698 3.04788 D47 -0.11584 0.00003 0.00000 0.00892 0.00908 -0.10677 D48 0.00906 0.00003 0.00000 -0.00081 -0.00077 0.00829 D49 -3.13904 0.00003 0.00000 -0.00200 -0.00196 -3.14101 D50 -3.11650 -0.00001 0.00000 -0.00293 -0.00297 -3.11947 D51 0.01858 -0.00001 0.00000 -0.00412 -0.00416 0.01442 Item Value Threshold Converged? Maximum Force 0.004653 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.590324 0.001800 NO RMS Displacement 0.129100 0.001200 NO Predicted change in Energy=-4.517593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.717382 -0.097510 0.426782 2 8 0 -2.949813 0.980796 1.272086 3 8 0 -2.342868 -1.465284 0.519131 4 6 0 1.197984 1.969436 0.377576 5 6 0 0.942360 0.913249 1.173804 6 6 0 1.141008 -0.472459 0.713958 7 6 0 1.847666 0.538078 -1.486685 8 6 0 1.687980 1.776890 -0.982419 9 1 0 1.054477 2.994215 0.716746 10 1 0 0.583240 1.042863 2.195442 11 1 0 2.216513 0.377433 -2.499689 12 1 0 1.919761 2.669654 -1.560579 13 6 0 1.527283 -0.670059 -0.707839 14 6 0 1.575376 -1.881142 -1.286867 15 1 0 1.332136 -2.799657 -0.772263 16 6 0 0.979389 -1.493088 1.572059 17 1 0 0.694296 -1.362976 2.605579 18 1 0 1.112350 -2.530687 1.300548 19 1 0 1.854716 -2.037389 -2.317648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.389715 0.000000 3 O 1.421124 2.630329 0.000000 4 C 4.427728 4.356807 4.935076 0.000000 5 C 3.869546 3.893999 4.108374 1.347165 0.000000 6 C 3.887188 4.377016 3.627817 2.465614 1.473467 7 C 4.990490 5.551812 5.059381 2.438512 2.835231 8 C 4.990635 5.217823 5.386472 1.458340 2.439492 9 H 4.885670 4.516259 5.609647 1.088945 2.133516 10 H 3.914424 3.652246 4.202729 2.130982 1.090647 11 H 5.756138 6.425049 5.770342 3.442460 3.924935 12 H 5.754120 5.881239 6.292290 2.183509 3.393688 13 C 4.430842 5.166218 4.137138 2.872891 2.527762 14 C 4.954362 5.934329 4.334421 4.211858 3.776802 15 H 5.013771 6.066818 4.117512 4.907584 4.210080 16 C 4.114050 4.652818 3.485229 3.669285 2.439352 17 H 4.241239 4.533321 3.686204 4.040133 2.700503 18 H 4.620677 5.369589 3.699220 4.594597 3.450457 19 H 5.674426 6.714100 5.098464 4.873416 4.661427 6 7 8 9 10 6 C 0.000000 7 C 2.522574 0.000000 8 C 2.869920 1.347010 0.000000 9 H 3.467755 3.393650 2.184117 0.000000 10 H 2.191369 3.925766 3.443551 2.493267 0.000000 11 H 3.493787 1.089968 2.130712 4.306196 5.015439 12 H 3.956368 2.134074 1.088586 2.457695 4.305860 13 C 1.486526 1.472699 2.467545 3.959784 3.500623 14 C 2.485229 2.442682 3.672406 5.296688 4.654096 15 H 2.767894 3.452050 4.595168 5.988589 4.912543 16 C 1.343184 3.772991 4.209538 4.568708 2.641323 17 H 2.137944 4.657349 4.870308 4.762619 2.443074 18 H 2.140377 4.210306 4.909022 5.555962 3.721700 19 H 3.485545 2.706212 4.044671 5.930006 5.610043 11 12 13 14 15 11 H 0.000000 12 H 2.494848 0.000000 13 C 2.187008 3.469134 0.000000 14 C 2.642566 4.572009 1.343245 0.000000 15 H 3.722906 5.556988 2.139491 1.080580 0.000000 16 C 4.648490 5.293972 2.485055 2.946056 2.706917 17 H 5.604456 5.926276 3.486078 4.024417 3.725683 18 H 4.911022 5.990117 2.769065 2.707585 2.101713 19 H 2.448551 4.767981 2.137356 1.079330 1.800655 16 17 18 19 16 C 0.000000 17 H 1.079986 0.000000 18 H 1.080744 1.800395 0.000000 19 H 4.023964 5.102899 3.726364 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 16 0 2.552211 -0.057203 -0.583900 2 8 0 2.967062 -1.203243 0.083781 3 8 0 2.307448 1.313799 -0.300985 4 6 0 -1.306975 -1.958215 0.463770 5 6 0 -0.756142 -0.974547 1.201222 6 6 0 -1.002114 0.448064 0.906639 7 6 0 -2.409326 -0.368727 -1.021051 8 6 0 -2.177863 -1.646688 -0.663733 9 1 0 -1.128578 -3.010084 0.681823 10 1 0 -0.109537 -1.193237 2.051862 11 1 0 -3.060648 -0.119366 -1.858684 12 1 0 -2.629295 -2.484524 -1.192183 13 6 0 -1.793126 0.765074 -0.311378 14 6 0 -1.943190 2.016496 -0.775847 15 1 0 -1.498809 2.884224 -0.309772 16 6 0 -0.523749 1.395460 1.729895 17 1 0 0.056153 1.178330 2.614733 18 1 0 -0.670606 2.454699 1.573519 19 1 0 -2.515209 2.259241 -1.658357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3032541 0.6019233 0.5180785 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 321.3315134152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998844 0.017573 -0.016278 -0.041668 Ang= 5.51 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) = -0.128713791922E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9996 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 16 0.007193511 -0.027847986 -0.009691818 2 8 -0.002589684 0.012667143 0.010334904 3 8 -0.004771136 0.014865661 -0.000678182 4 6 -0.000050382 0.000199373 0.000529329 5 6 0.000185218 0.000515833 -0.001377982 6 6 -0.000349235 -0.000177137 0.001001949 7 6 0.000082080 0.000640599 -0.000270648 8 6 0.000125984 -0.000193155 -0.000029778 9 1 0.000032652 0.000044901 -0.000007434 10 1 0.000171585 -0.000156623 -0.000179447 11 1 -0.000005179 0.000059088 0.000008013 12 1 -0.000044232 0.000037144 -0.000019598 13 6 -0.000146216 -0.000084685 0.000316432 14 6 0.000005560 -0.000080591 -0.000080828 15 1 -0.000021497 -0.000015486 0.000015863 16 6 0.000174559 -0.000409106 0.000091373 17 1 -0.000005667 -0.000036353 -0.000005064 18 1 -0.000015638 -0.000033401 0.000007717 19 1 0.000027718 0.000004781 0.000035200 ------------------------------------------------------------------- Cartesian Forces: Max 0.027847986 RMS 0.005033304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016398286 RMS 0.002237101 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00916 -0.00667 0.00071 0.00129 0.00258 Eigenvalues --- 0.00482 0.00619 0.00898 0.01289 0.01651 Eigenvalues --- 0.01806 0.01827 0.01925 0.02112 0.02424 Eigenvalues --- 0.02487 0.02632 0.03227 0.04652 0.04824 Eigenvalues --- 0.08450 0.08585 0.08657 0.10699 0.11066 Eigenvalues --- 0.11102 0.11210 0.11559 0.11649 0.12102 Eigenvalues --- 0.14391 0.15225 0.18097 0.24232 0.26136 Eigenvalues --- 0.26778 0.26998 0.27038 0.27572 0.27791 Eigenvalues --- 0.27941 0.28439 0.33578 0.36085 0.42093 Eigenvalues --- 0.46879 0.52112 0.53097 0.63875 0.76311 Eigenvalues --- 0.78307 Eigenvectors required to have negative eigenvalues: R4 R3 A3 A7 D28 1 -0.58184 0.26309 0.25659 -0.24778 -0.22283 D29 A2 D1 A13 D20 1 -0.21118 -0.20628 -0.16312 -0.15953 -0.14986 RFO step: Lambda0=2.291831912D-05 Lambda=-7.80475744D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.11811567 RMS(Int)= 0.00420029 Iteration 2 RMS(Cart)= 0.00502736 RMS(Int)= 0.00088959 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00088957 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62618 0.01640 0.00000 0.08929 0.08918 2.71537 R2 2.68554 -0.01552 0.00000 -0.08140 -0.08129 2.60424 R3 7.35859 -0.00024 0.00000 0.09530 0.09560 7.45419 R4 6.85558 0.00046 0.00000 0.00304 0.00273 6.85831 R5 2.54577 -0.00017 0.00000 -0.00050 -0.00022 2.54555 R6 2.75586 -0.00004 0.00000 -0.00017 0.00020 2.75606 R7 2.05781 0.00004 0.00000 0.00006 0.00006 2.05787 R8 2.78445 0.00011 0.00000 -0.00260 -0.00271 2.78174 R9 2.06102 -0.00024 0.00000 0.00026 0.00026 2.06128 R10 2.80913 0.00002 0.00000 0.00058 0.00021 2.80933 R11 2.53825 0.00041 0.00000 0.00013 0.00013 2.53838 R12 2.54548 -0.00016 0.00000 -0.00081 -0.00072 2.54476 R13 2.05974 -0.00002 0.00000 0.00011 0.00011 2.05985 R14 2.78300 0.00069 0.00000 0.00058 0.00032 2.78332 R15 2.05713 0.00003 0.00000 0.00008 0.00008 2.05721 R16 2.53837 0.00010 0.00000 0.00015 0.00015 2.53852 R17 2.04200 0.00003 0.00000 -0.00046 -0.00046 2.04154 R18 2.03964 -0.00003 0.00000 -0.00005 -0.00005 2.03959 R19 2.04088 -0.00001 0.00000 0.00004 0.00004 2.04092 R20 2.04231 0.00003 0.00000 -0.00030 -0.00030 2.04202 A1 2.42089 -0.00047 0.00000 -0.00820 -0.00655 2.41434 A2 1.37354 -0.00021 0.00000 -0.09145 -0.09168 1.28185 A3 1.56397 0.00008 0.00000 0.06451 0.06267 1.62664 A4 2.10764 -0.00010 0.00000 -0.00125 -0.00070 2.10694 A5 2.12788 0.00008 0.00000 0.00067 0.00039 2.12827 A6 2.04766 0.00002 0.00000 0.00058 0.00030 2.04796 A7 1.76295 0.00068 0.00000 0.03394 0.03249 1.79544 A8 1.73042 -0.00035 0.00000 0.09717 0.09476 1.82518 A9 1.20807 -0.00047 0.00000 -0.13925 -0.13814 1.06993 A10 2.12619 0.00044 0.00000 0.00369 0.00174 2.12793 A11 2.12110 -0.00023 0.00000 -0.00358 -0.00384 2.11726 A12 2.03587 -0.00021 0.00000 -0.00013 0.00208 2.03795 A13 1.71597 0.00043 0.00000 -0.10273 -0.10285 1.61312 A14 1.73331 -0.00062 0.00000 0.10718 0.10717 1.84048 A15 1.27741 0.00041 0.00000 -0.00280 -0.00139 1.27602 A16 2.04715 -0.00034 0.00000 -0.00170 0.00026 2.04740 A17 2.09324 0.00028 0.00000 0.00255 0.00117 2.09441 A18 2.14278 0.00005 0.00000 -0.00087 -0.00146 2.14131 A19 2.12185 -0.00007 0.00000 -0.00052 -0.00038 2.12147 A20 2.13021 0.00003 0.00000 0.00087 0.00059 2.13080 A21 2.03110 0.00004 0.00000 -0.00034 -0.00020 2.03090 A22 2.10641 -0.00002 0.00000 -0.00048 -0.00014 2.10628 A23 2.04716 -0.00001 0.00000 0.00018 0.00000 2.04717 A24 2.12960 0.00003 0.00000 0.00030 0.00013 2.12973 A25 2.04127 -0.00001 0.00000 0.00117 0.00035 2.04163 A26 2.14296 -0.00001 0.00000 -0.00016 0.00025 2.14320 A27 2.09888 0.00002 0.00000 -0.00099 -0.00058 2.09830 A28 2.15681 -0.00001 0.00000 0.00026 0.00025 2.15706 A29 2.15491 0.00000 0.00000 -0.00021 -0.00021 2.15470 A30 1.97144 0.00001 0.00000 -0.00003 -0.00004 1.97141 A31 2.15506 0.00003 0.00000 0.00007 0.00007 2.15514 A32 2.15822 0.00000 0.00000 0.00035 0.00035 2.15858 A33 1.96986 -0.00004 0.00000 -0.00044 -0.00044 1.96943 D1 1.36661 0.00084 0.00000 0.03801 0.03780 1.40442 D2 -1.45039 0.00053 0.00000 -0.05783 -0.05712 -1.50750 D3 1.83839 0.00073 0.00000 -0.04018 -0.03865 1.79975 D4 -0.34550 0.00016 0.00000 -0.08959 -0.09408 -0.43958 D5 -2.35502 0.00027 0.00000 -0.05609 -0.05397 -2.40899 D6 0.37858 0.00053 0.00000 -0.07443 -0.07574 0.30284 D7 -1.70841 0.00092 0.00000 -0.07275 -0.06946 -1.77787 D8 2.45305 0.00071 0.00000 -0.04461 -0.04404 2.40902 D9 -1.88912 -0.00018 0.00000 -0.14820 -0.14771 -2.03682 D10 -0.00176 0.00006 0.00000 -0.00134 -0.00144 -0.00320 D11 3.13291 -0.00002 0.00000 -0.00455 -0.00450 3.12842 D12 1.25737 -0.00015 0.00000 -0.14730 -0.14687 1.11050 D13 -3.13845 0.00008 0.00000 -0.00044 -0.00061 -3.13906 D14 -0.00378 0.00001 0.00000 -0.00365 -0.00366 -0.00744 D15 0.04327 -0.00004 0.00000 -0.00607 -0.00596 0.03731 D16 -3.09336 -0.00004 0.00000 -0.00566 -0.00563 -3.09899 D17 -3.10301 -0.00006 0.00000 -0.00692 -0.00676 -3.10976 D18 0.04355 -0.00006 0.00000 -0.00652 -0.00643 0.03712 D19 -0.01688 0.00132 0.00000 0.06252 0.06378 0.04691 D20 1.81636 0.00075 0.00000 0.12765 0.12915 1.94551 D21 -1.33182 0.00061 0.00000 0.12296 0.12451 -1.20731 D22 -1.92139 0.00056 0.00000 -0.05017 -0.05049 -1.97188 D23 -0.08815 -0.00001 0.00000 0.01496 0.01488 -0.07328 D24 3.04685 -0.00015 0.00000 0.01027 0.01023 3.05709 D25 1.22680 0.00063 0.00000 -0.04710 -0.04755 1.17925 D26 3.06004 0.00005 0.00000 0.01804 0.01782 3.07786 D27 -0.08814 -0.00009 0.00000 0.01335 0.01318 -0.07496 D28 1.95743 -0.00002 0.00000 -0.07944 -0.07958 1.87785 D29 -1.17075 -0.00002 0.00000 -0.08157 -0.08174 -1.25249 D30 0.13441 -0.00006 0.00000 -0.02087 -0.02067 0.11374 D31 -2.99377 -0.00006 0.00000 -0.02300 -0.02283 -3.01661 D32 -3.00039 0.00008 0.00000 -0.01605 -0.01590 -3.01630 D33 0.15461 0.00008 0.00000 -0.01817 -0.01807 0.13654 D34 -1.55874 -0.00039 0.00000 0.12924 0.12927 -1.42947 D35 1.57354 -0.00040 0.00000 0.12771 0.12774 1.70128 D36 0.01248 0.00028 0.00000 0.00433 0.00428 0.01676 D37 -3.13842 0.00026 0.00000 0.00280 0.00275 -3.13567 D38 -3.13607 0.00013 0.00000 -0.00063 -0.00062 -3.13669 D39 -0.00379 0.00011 0.00000 -0.00216 -0.00215 -0.00593 D40 -3.13735 0.00001 0.00000 0.00025 0.00023 -3.13712 D41 -0.00096 0.00001 0.00000 -0.00017 -0.00011 -0.00107 D42 0.01124 -0.00001 0.00000 -0.00100 -0.00101 0.01023 D43 -3.13556 -0.00002 0.00000 -0.00142 -0.00136 -3.13691 D44 -0.10037 0.00004 0.00000 0.01442 0.01441 -0.08595 D45 3.02817 0.00004 0.00000 0.01650 0.01652 3.04470 D46 3.04788 0.00001 0.00000 0.01323 0.01323 3.06111 D47 -0.10677 0.00001 0.00000 0.01531 0.01534 -0.09142 D48 0.00829 0.00001 0.00000 -0.00189 -0.00188 0.00641 D49 -3.14101 0.00003 0.00000 -0.00025 -0.00024 -3.14124 D50 -3.11947 0.00001 0.00000 -0.00410 -0.00412 -3.12359 D51 0.01442 0.00003 0.00000 -0.00246 -0.00248 0.01194 Item Value Threshold Converged? Maximum Force 0.016398 0.000450 NO RMS Force 0.002237 0.000300 NO Maximum Displacement 0.566198 0.001800 NO RMS Displacement 0.118646 0.001200 NO Predicted change in Energy=-3.013954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.793670 0.033378 0.612943 2 8 0 -3.041833 1.074483 1.571705 3 8 0 -2.418490 -1.292662 0.607128 4 6 0 1.134766 1.940628 0.327736 5 6 0 0.871079 0.878358 1.112969 6 6 0 1.122979 -0.501433 0.666194 7 6 0 1.909914 0.525296 -1.500027 8 6 0 1.689994 1.759652 -1.008689 9 1 0 0.950707 2.961604 0.658798 10 1 0 0.467203 1.003104 2.118521 11 1 0 2.328080 0.373667 -2.495167 12 1 0 1.919576 2.657628 -1.579687 13 6 0 1.594433 -0.690577 -0.730960 14 6 0 1.724067 -1.901682 -1.297481 15 1 0 1.492752 -2.826851 -0.789852 16 6 0 0.937915 -1.526421 1.514413 17 1 0 0.591857 -1.404160 2.530147 18 1 0 1.109637 -2.560347 1.251391 19 1 0 2.065507 -2.051303 -2.310363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.436909 0.000000 3 O 1.378106 2.631034 0.000000 4 C 4.376249 4.443157 4.812260 0.000000 5 C 3.793996 3.944589 3.973722 1.347049 0.000000 6 C 3.953353 4.544130 3.629261 2.465432 1.472034 7 C 5.179800 5.852943 5.145887 2.438183 2.834004 8 C 5.070795 5.433054 5.367227 1.458445 2.439003 9 H 4.753627 4.509435 5.427056 1.088977 2.133665 10 H 3.720273 3.552104 3.985232 2.128732 1.090784 11 H 6.000706 6.772485 5.910229 3.442113 3.923800 12 H 5.823144 6.087134 6.261451 2.183639 3.393457 13 C 4.646035 5.469247 4.272767 2.873216 2.526830 14 C 5.272962 6.309009 4.599915 4.213307 3.777100 15 H 5.340615 6.431160 4.427540 4.909787 4.211387 16 C 4.143712 4.754617 3.484719 3.669793 2.438973 17 H 4.147768 4.501776 3.573881 4.041407 2.701156 18 H 4.729781 5.527141 3.803916 4.594839 3.449748 19 H 6.041789 7.136239 5.403102 4.874562 4.661413 6 7 8 9 10 6 C 0.000000 7 C 2.523084 0.000000 8 C 2.870409 1.346630 0.000000 9 H 3.467327 3.393553 2.184433 0.000000 10 H 2.191557 3.924742 3.441950 2.490038 0.000000 11 H 3.494606 1.090026 2.130193 4.306050 5.014495 12 H 3.957047 2.133842 1.088627 2.458032 4.303903 13 C 1.486635 1.472867 2.467769 3.960332 3.501248 14 C 2.485564 2.442496 3.672864 5.298742 4.656883 15 H 2.768460 3.451849 4.595955 5.991545 4.917208 16 C 1.343251 3.773748 4.210694 4.568874 2.642917 17 H 2.138066 4.658581 4.872265 4.763467 2.445382 18 H 2.140504 4.210930 4.909905 5.555931 3.723280 19 H 3.485735 2.705497 4.044594 5.931941 5.612395 11 12 13 14 15 11 H 0.000000 12 H 2.494285 0.000000 13 C 2.187071 3.469371 0.000000 14 C 2.641306 4.572218 1.343327 0.000000 15 H 3.721450 5.557475 2.139503 1.080338 0.000000 16 C 4.649690 5.295600 2.484220 2.943740 2.703442 17 H 5.606150 5.928887 3.485567 4.022458 3.722641 18 H 4.912203 5.991516 2.767812 2.703352 2.093914 19 H 2.446135 4.767517 2.137288 1.079304 1.800410 16 17 18 19 16 C 0.000000 17 H 1.080010 0.000000 18 H 1.080588 1.800023 0.000000 19 H 4.021924 5.101076 3.722755 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 16 0 2.621249 0.011371 -0.598304 2 8 0 3.206563 -1.042992 0.183000 3 8 0 2.252712 1.329426 -0.436791 4 6 0 -1.128728 -1.968897 0.482327 5 6 0 -0.615747 -0.917019 1.149366 6 6 0 -1.026528 0.465847 0.856404 7 6 0 -2.520042 -0.534165 -0.914287 8 6 0 -2.125039 -1.773167 -0.564629 9 1 0 -0.826786 -2.992204 0.700374 10 1 0 0.120779 -1.053150 1.942341 11 1 0 -3.266542 -0.371653 -1.691772 12 1 0 -2.531924 -2.664301 -1.039427 13 6 0 -1.966240 0.672616 -0.276853 14 6 0 -2.303325 1.891664 -0.729427 15 1 0 -1.917681 2.811249 -0.313769 16 6 0 -0.564180 1.477643 1.609283 17 1 0 0.121905 1.342629 2.432374 18 1 0 -0.830552 2.512818 1.450760 19 1 0 -2.984406 2.054064 -1.550799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3594050 0.5703446 0.4900884 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 319.9985423509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999307 0.021602 -0.010656 -0.028386 Ang= 4.27 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) = -0.116288956783E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9997 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 16 -0.012654808 0.048372551 0.018744925 2 8 0.005315829 -0.021046414 -0.019088862 3 8 0.007115897 -0.027645794 0.000215679 4 6 0.000070211 0.000273973 0.000072321 5 6 -0.000115490 0.001333926 -0.000734465 6 6 0.000273768 -0.000944055 0.000773280 7 6 0.000139037 0.000176187 -0.000405312 8 6 -0.000038642 0.000297514 0.000166523 9 1 0.000078854 0.000050768 0.000013783 10 1 0.000112604 -0.000383848 -0.000015868 11 1 -0.000004998 0.000033593 -0.000029315 12 1 -0.000042463 0.000031392 -0.000017763 13 6 -0.000209573 -0.000029611 0.000124445 14 6 0.000010603 -0.000020747 -0.000055827 15 1 -0.000020199 -0.000048401 0.000013697 16 6 -0.000120278 -0.000415892 0.000199792 17 1 0.000046818 -0.000013608 0.000017058 18 1 0.000010308 -0.000027538 0.000004950 19 1 0.000032522 0.000006006 0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.048372551 RMS 0.008891918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028269194 RMS 0.003946312 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02070 -0.00908 0.00072 0.00130 0.00262 Eigenvalues --- 0.00478 0.00620 0.00898 0.01287 0.01649 Eigenvalues --- 0.01800 0.01826 0.01922 0.02112 0.02423 Eigenvalues --- 0.02486 0.02629 0.03227 0.04639 0.04763 Eigenvalues --- 0.08425 0.08583 0.08655 0.10661 0.10971 Eigenvalues --- 0.11059 0.11178 0.11481 0.11567 0.11936 Eigenvalues --- 0.14254 0.15138 0.18086 0.26107 0.26775 Eigenvalues --- 0.26998 0.27038 0.27552 0.27790 0.27935 Eigenvalues --- 0.28433 0.31881 0.33445 0.36030 0.41966 Eigenvalues --- 0.46791 0.52002 0.53079 0.63857 0.76291 Eigenvalues --- 0.78304 Eigenvectors required to have negative eigenvalues: D9 D12 D34 D35 A9 1 -0.29293 -0.29173 0.27371 0.26979 -0.26409 D20 D21 A14 A13 D4 1 0.25076 0.24706 0.23203 -0.21876 -0.20057 RFO step: Lambda0=1.489149880D-03 Lambda=-9.17455711D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.07148037 RMS(Int)= 0.00159925 Iteration 2 RMS(Cart)= 0.00198577 RMS(Int)= 0.00052197 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00052196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71537 -0.02827 0.00000 -0.02532 -0.02472 2.69064 R2 2.60424 0.02818 0.00000 0.02485 0.02537 2.62961 R3 7.45419 -0.00029 0.00000 -0.10784 -0.10813 7.34606 R4 6.85831 0.00048 0.00000 0.19915 0.19927 7.05758 R5 2.54555 0.00006 0.00000 -0.00042 -0.00065 2.54490 R6 2.75606 -0.00022 0.00000 -0.00002 0.00013 2.75619 R7 2.05787 0.00004 0.00000 -0.00015 -0.00015 2.05772 R8 2.78174 0.00080 0.00000 0.00709 0.00612 2.78787 R9 2.06128 -0.00010 0.00000 0.00013 0.00013 2.06141 R10 2.80933 0.00030 0.00000 0.00074 0.00060 2.80993 R11 2.53838 0.00050 0.00000 -0.00006 -0.00006 2.53832 R12 2.54476 0.00032 0.00000 -0.00108 -0.00070 2.54406 R13 2.05985 0.00002 0.00000 -0.00004 -0.00004 2.05981 R14 2.78332 0.00078 0.00000 0.00085 0.00110 2.78441 R15 2.05721 0.00003 0.00000 0.00019 0.00019 2.05740 R16 2.53852 0.00008 0.00000 -0.00020 -0.00020 2.53832 R17 2.04154 0.00005 0.00000 0.00029 0.00029 2.04183 R18 2.03959 0.00001 0.00000 -0.00018 -0.00018 2.03941 R19 2.04092 0.00000 0.00000 -0.00010 -0.00010 2.04082 R20 2.04202 0.00003 0.00000 0.00033 0.00033 2.04235 A1 2.41434 -0.00011 0.00000 -0.00228 0.00054 2.41488 A2 1.28185 0.00090 0.00000 0.08765 0.08822 1.37007 A3 1.62664 -0.00080 0.00000 -0.10191 -0.10088 1.52576 A4 2.10694 -0.00027 0.00000 -0.00036 -0.00101 2.10593 A5 2.12827 0.00017 0.00000 0.00126 0.00158 2.12985 A6 2.04796 0.00010 0.00000 -0.00088 -0.00056 2.04740 A7 1.79544 -0.00106 0.00000 0.07510 0.07600 1.87145 A8 1.82518 -0.00014 0.00000 -0.06862 -0.06987 1.75531 A9 1.06993 0.00098 0.00000 -0.01755 -0.01728 1.05266 A10 2.12793 0.00102 0.00000 0.00210 0.00282 2.13075 A11 2.11726 0.00003 0.00000 0.01098 0.01146 2.12872 A12 2.03795 -0.00105 0.00000 -0.01303 -0.01424 2.02371 A13 1.61312 0.00013 0.00000 0.07432 0.07348 1.68660 A14 1.84048 0.00096 0.00000 -0.02425 -0.02377 1.81671 A15 1.27602 -0.00082 0.00000 -0.04253 -0.04221 1.23381 A16 2.04740 -0.00107 0.00000 -0.00556 -0.00549 2.04191 A17 2.09441 0.00077 0.00000 0.00356 0.00364 2.09805 A18 2.14131 0.00029 0.00000 0.00194 0.00177 2.14308 A19 2.12147 -0.00013 0.00000 0.00069 0.00065 2.12212 A20 2.13080 0.00017 0.00000 0.00071 0.00080 2.13160 A21 2.03090 -0.00005 0.00000 -0.00139 -0.00143 2.02947 A22 2.10628 -0.00014 0.00000 -0.00041 -0.00041 2.10586 A23 2.04717 0.00005 0.00000 -0.00036 -0.00036 2.04680 A24 2.12973 0.00009 0.00000 0.00079 0.00079 2.13052 A25 2.04163 0.00028 0.00000 0.00197 0.00154 2.04317 A26 2.14320 -0.00010 0.00000 -0.00133 -0.00112 2.14208 A27 2.09830 -0.00017 0.00000 -0.00060 -0.00039 2.09791 A28 2.15706 0.00002 0.00000 0.00022 0.00022 2.15728 A29 2.15470 -0.00002 0.00000 0.00092 0.00092 2.15563 A30 1.97141 0.00000 0.00000 -0.00115 -0.00115 1.97026 A31 2.15514 0.00002 0.00000 0.00116 0.00116 2.15630 A32 2.15858 0.00000 0.00000 0.00017 0.00017 2.15875 A33 1.96943 -0.00002 0.00000 -0.00133 -0.00133 1.96810 D1 1.40442 -0.00092 0.00000 0.04992 0.04973 1.45414 D2 -1.50750 -0.00093 0.00000 0.03025 0.02963 -1.47788 D3 1.79975 -0.00084 0.00000 -0.00505 -0.00653 1.79322 D4 -0.43958 -0.00139 0.00000 -0.01182 -0.01128 -0.45086 D5 -2.40899 -0.00031 0.00000 -0.02929 -0.03074 -2.43973 D6 0.30284 -0.00117 0.00000 -0.02159 -0.02065 0.28219 D7 -1.77787 -0.00028 0.00000 -0.03608 -0.03469 -1.81256 D8 2.40902 -0.00029 0.00000 -0.03665 -0.03705 2.37197 D9 -2.03682 0.00052 0.00000 0.03595 0.03633 -2.00049 D10 -0.00320 0.00004 0.00000 0.00829 0.00813 0.00493 D11 3.12842 -0.00003 0.00000 0.01451 0.01441 -3.14036 D12 1.11050 0.00043 0.00000 0.02934 0.02974 1.14025 D13 -3.13906 -0.00004 0.00000 0.00168 0.00155 -3.13752 D14 -0.00744 -0.00011 0.00000 0.00791 0.00783 0.00039 D15 0.03731 0.00004 0.00000 0.00635 0.00653 0.04384 D16 -3.09899 -0.00005 0.00000 0.00158 0.00166 -3.09734 D17 -3.10976 0.00012 0.00000 0.01267 0.01282 -3.09694 D18 0.03712 0.00003 0.00000 0.00790 0.00794 0.04507 D19 0.04691 -0.00192 0.00000 0.01182 0.01139 0.05830 D20 1.94551 -0.00098 0.00000 0.02438 0.02445 1.96996 D21 -1.20731 -0.00093 0.00000 0.01770 0.01786 -1.18945 D22 -1.97188 -0.00100 0.00000 -0.03230 -0.03280 -2.00468 D23 -0.07328 -0.00006 0.00000 -0.01973 -0.01975 -0.09303 D24 3.05709 -0.00001 0.00000 -0.02642 -0.02634 3.03075 D25 1.17925 -0.00094 0.00000 -0.03838 -0.03886 1.14039 D26 3.07786 0.00000 0.00000 -0.02582 -0.02581 3.05205 D27 -0.07496 0.00005 0.00000 -0.03250 -0.03240 -0.10736 D28 1.87785 0.00031 0.00000 0.08926 0.08857 1.96642 D29 -1.25249 0.00025 0.00000 0.08548 0.08482 -1.16767 D30 0.11374 0.00001 0.00000 0.01711 0.01726 0.13101 D31 -3.01661 -0.00005 0.00000 0.01333 0.01352 -3.00309 D32 -3.01630 -0.00005 0.00000 0.02398 0.02403 -2.99227 D33 0.13654 -0.00011 0.00000 0.02020 0.02028 0.15682 D34 -1.42947 0.00039 0.00000 -0.04706 -0.04682 -1.47629 D35 1.70128 0.00042 0.00000 -0.04690 -0.04667 1.65461 D36 0.01676 -0.00026 0.00000 0.01554 0.01539 0.03215 D37 -3.13567 -0.00023 0.00000 0.01569 0.01554 -3.12013 D38 -3.13669 -0.00021 0.00000 0.00844 0.00836 -3.12833 D39 -0.00593 -0.00018 0.00000 0.00859 0.00851 0.00257 D40 -3.13712 -0.00006 0.00000 -0.00374 -0.00388 -3.14099 D41 -0.00107 0.00004 0.00000 0.00125 0.00123 0.00016 D42 0.01023 -0.00008 0.00000 -0.00827 -0.00825 0.00198 D43 -3.13691 0.00002 0.00000 -0.00327 -0.00314 -3.14005 D44 -0.08595 -0.00001 0.00000 -0.00411 -0.00433 -0.09028 D45 3.04470 0.00004 0.00000 -0.00044 -0.00069 3.04401 D46 3.06111 -0.00003 0.00000 -0.00842 -0.00849 3.05262 D47 -0.09142 0.00003 0.00000 -0.00475 -0.00485 -0.09627 D48 0.00641 0.00004 0.00000 0.00420 0.00418 0.01059 D49 -3.14124 0.00006 0.00000 0.00370 0.00367 -3.13757 D50 -3.12359 -0.00002 0.00000 0.00029 0.00031 -3.12328 D51 0.01194 0.00000 0.00000 -0.00022 -0.00020 0.01175 Item Value Threshold Converged? Maximum Force 0.028269 0.000450 NO RMS Force 0.003946 0.000300 NO Maximum Displacement 0.322080 0.001800 NO RMS Displacement 0.072148 0.001200 NO Predicted change in Energy=-1.887138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.801586 -0.107138 0.616565 2 8 0 -2.968580 0.926866 1.581050 3 8 0 -2.490207 -1.463100 0.588905 4 6 0 1.195444 1.978389 0.323617 5 6 0 0.889655 0.925803 1.106029 6 6 0 1.108035 -0.465873 0.667868 7 6 0 1.932015 0.536231 -1.498392 8 6 0 1.756407 1.777490 -1.007629 9 1 0 1.037373 3.005338 0.649334 10 1 0 0.468259 1.051385 2.104333 11 1 0 2.350349 0.368555 -2.490858 12 1 0 2.022534 2.666937 -1.576300 13 6 0 1.570570 -0.668386 -0.730731 14 6 0 1.656833 -1.882621 -1.298566 15 1 0 1.390643 -2.799568 -0.792786 16 6 0 0.910085 -1.482631 1.523003 17 1 0 0.563219 -1.350565 2.537178 18 1 0 1.071320 -2.520426 1.267986 19 1 0 1.994105 -2.044325 -2.310886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423827 0.000000 3 O 1.391529 2.631564 0.000000 4 C 4.517908 4.475034 5.049578 0.000000 5 C 3.864169 3.887367 4.171059 1.346705 0.000000 6 C 3.926380 4.403682 3.734708 2.469932 1.475275 7 C 5.224361 5.800982 5.283008 2.437637 2.832188 8 C 5.192796 5.454385 5.575309 1.458512 2.438069 9 H 4.942286 4.608232 5.693365 1.088900 2.134212 10 H 3.774588 3.478677 4.167934 2.135201 1.090851 11 H 6.035296 6.721841 6.022531 3.441895 3.921957 12 H 5.981328 6.156942 6.489233 2.183543 3.392618 13 C 4.609333 5.337887 4.343146 2.873637 2.525623 14 C 5.166969 6.130241 4.575640 4.213283 3.775962 15 H 5.177860 6.206789 4.330844 4.910533 4.211279 16 C 4.060802 4.566518 3.526316 3.674046 2.444348 17 H 4.069002 4.309812 3.623788 4.047406 2.708615 18 H 4.609523 5.320021 3.776713 4.598541 3.454812 19 H 5.943174 6.971613 5.371747 4.874494 4.660126 6 7 8 9 10 6 C 0.000000 7 C 2.525041 0.000000 8 C 2.874083 1.346258 0.000000 9 H 3.471980 3.392580 2.184067 0.000000 10 H 2.185136 3.922702 3.445412 2.501768 0.000000 11 H 3.495305 1.090003 2.130219 4.305501 5.012415 12 H 3.960694 2.134051 1.088727 2.457337 4.309622 13 C 1.486952 1.473447 2.468505 3.960446 3.494323 14 C 2.484998 2.442642 3.673006 5.298131 4.647669 15 H 2.767582 3.452320 4.596672 5.991781 4.906519 16 C 1.343219 3.774781 4.212926 4.573988 2.637118 17 H 2.138650 4.660410 4.875867 4.771024 2.442486 18 H 2.140719 4.211507 4.911196 5.560391 3.717660 19 H 3.485628 2.706154 4.044903 5.931048 5.604087 11 12 13 14 15 11 H 0.000000 12 H 2.495283 0.000000 13 C 2.186630 3.470395 0.000000 14 C 2.640136 4.572674 1.343222 0.000000 15 H 3.720415 5.558404 2.139663 1.080492 0.000000 16 C 4.648906 5.297371 2.485669 2.945994 2.707054 17 H 5.606278 5.932168 3.487026 4.023929 3.724634 18 H 4.910299 5.991953 2.770229 2.708655 2.103965 19 H 2.445667 4.768271 2.137634 1.079209 1.799774 16 17 18 19 16 C 0.000000 17 H 1.079957 0.000000 18 H 1.080763 1.799330 0.000000 19 H 4.023594 5.102201 3.726464 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 16 0 2.630981 -0.051961 -0.597121 2 8 0 3.059793 -1.181868 0.155684 3 8 0 2.418271 1.309037 -0.400168 4 6 0 -1.338969 -1.971942 0.385049 5 6 0 -0.709691 -1.012864 1.090593 6 6 0 -0.977894 0.421764 0.875314 7 6 0 -2.575275 -0.332657 -0.928864 8 6 0 -2.318738 -1.621615 -0.636998 9 1 0 -1.143088 -3.030730 0.547228 10 1 0 0.027343 -1.250664 1.858830 11 1 0 -3.304669 -0.053675 -1.689298 12 1 0 -2.825123 -2.441045 -1.144379 13 6 0 -1.889392 0.777352 -0.244398 14 6 0 -2.091417 2.044346 -0.642089 15 1 0 -1.605352 2.897406 -0.190989 16 6 0 -0.425994 1.341311 1.684064 17 1 0 0.246628 1.097807 2.493132 18 1 0 -0.599218 2.403920 1.589694 19 1 0 -2.752510 2.316841 -1.450417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3521194 0.5685623 0.4877130 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 319.6814395242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999094 -0.030631 0.000328 0.029549 Ang= -4.88 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) = -0.129473385647E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9996 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 16 -0.005036766 0.026175849 0.011093497 2 8 0.002326108 -0.012635191 -0.011317415 3 8 0.002618802 -0.013840594 0.000120633 4 6 -0.000312145 -0.000184514 0.000451777 5 6 -0.000850132 -0.001675057 -0.000499862 6 6 0.000734417 0.001150329 0.000220302 7 6 0.000452208 -0.000488535 -0.000202056 8 6 -0.000168019 0.000530829 0.000183502 9 1 0.000114896 -0.000018050 0.000191529 10 1 0.000423839 0.000932291 -0.000085834 11 1 -0.000061395 0.000091603 -0.000083097 12 1 -0.000010201 -0.000036203 -0.000026043 13 6 0.000141446 -0.000123331 0.000245493 14 6 -0.000170192 -0.000169331 -0.000040232 15 1 -0.000017554 -0.000017059 0.000052402 16 6 -0.000383399 0.000088195 -0.000216754 17 1 0.000355050 0.000119579 0.000119240 18 1 -0.000179412 0.000030125 -0.000121858 19 1 0.000022451 0.000069064 -0.000085224 ------------------------------------------------------------------- Cartesian Forces: Max 0.026175849 RMS 0.004837250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016648784 RMS 0.002146991 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02067 -0.00020 0.00080 0.00130 0.00261 Eigenvalues --- 0.00481 0.00630 0.00898 0.01298 0.01649 Eigenvalues --- 0.01808 0.01829 0.01925 0.02115 0.02424 Eigenvalues --- 0.02486 0.02629 0.03227 0.04646 0.04798 Eigenvalues --- 0.08510 0.08583 0.08666 0.10660 0.10992 Eigenvalues --- 0.11067 0.11175 0.11470 0.11569 0.11965 Eigenvalues --- 0.14268 0.15125 0.18083 0.26118 0.26776 Eigenvalues --- 0.26998 0.27038 0.27544 0.27790 0.27934 Eigenvalues --- 0.28434 0.31909 0.33511 0.36040 0.42187 Eigenvalues --- 0.46902 0.51982 0.53100 0.63868 0.76329 Eigenvalues --- 0.78306 Eigenvectors required to have negative eigenvalues: D9 D12 D34 D35 A9 1 -0.29827 -0.29519 0.27434 0.27115 -0.25640 D20 D21 A14 A13 A8 1 0.23842 0.23659 0.22971 -0.22521 0.20452 RFO step: Lambda0=4.118623083D-04 Lambda=-1.65456734D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.06639837 RMS(Int)= 0.00140392 Iteration 2 RMS(Cart)= 0.00154839 RMS(Int)= 0.00048964 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00048964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69064 -0.01665 0.00000 -0.01849 -0.01785 2.67279 R2 2.62961 0.01383 0.00000 0.01071 0.01128 2.64089 R3 7.34606 -0.00034 0.00000 -0.14162 -0.14173 7.20433 R4 7.05758 0.00042 0.00000 0.20593 0.20584 7.26341 R5 2.54490 -0.00058 0.00000 0.00047 0.00034 2.54524 R6 2.75619 0.00000 0.00000 0.00034 0.00049 2.75667 R7 2.05772 0.00002 0.00000 -0.00005 -0.00005 2.05767 R8 2.78787 -0.00099 0.00000 -0.00300 -0.00391 2.78395 R9 2.06141 -0.00013 0.00000 0.00021 0.00021 2.06162 R10 2.80993 0.00003 0.00000 -0.00033 -0.00047 2.80947 R11 2.53832 -0.00029 0.00000 0.00006 0.00006 2.53837 R12 2.54406 0.00055 0.00000 0.00146 0.00174 2.54580 R13 2.05981 0.00004 0.00000 -0.00013 -0.00013 2.05967 R14 2.78441 0.00021 0.00000 0.00000 0.00015 2.78456 R15 2.05740 -0.00002 0.00000 -0.00012 -0.00012 2.05727 R16 2.53832 0.00013 0.00000 0.00002 0.00002 2.53834 R17 2.04183 0.00004 0.00000 0.00017 0.00017 2.04200 R18 2.03941 0.00008 0.00000 0.00026 0.00026 2.03967 R19 2.04082 0.00001 0.00000 0.00012 0.00012 2.04094 R20 2.04235 -0.00003 0.00000 0.00010 0.00010 2.04245 A1 2.41488 -0.00033 0.00000 0.00036 0.00268 2.41756 A2 1.37007 0.00054 0.00000 0.07573 0.07649 1.44656 A3 1.52576 -0.00032 0.00000 -0.09443 -0.09359 1.43217 A4 2.10593 -0.00009 0.00000 -0.00016 -0.00064 2.10529 A5 2.12985 -0.00009 0.00000 -0.00069 -0.00045 2.12940 A6 2.04740 0.00018 0.00000 0.00085 0.00109 2.04849 A7 1.87145 -0.00063 0.00000 0.07467 0.07546 1.94690 A8 1.75531 -0.00005 0.00000 -0.04233 -0.04366 1.71165 A9 1.05266 0.00069 0.00000 -0.03366 -0.03239 1.02026 A10 2.13075 0.00051 0.00000 -0.00144 -0.00097 2.12977 A11 2.12872 -0.00072 0.00000 -0.00357 -0.00270 2.12602 A12 2.02371 0.00021 0.00000 0.00500 0.00364 2.02736 A13 1.68660 -0.00013 0.00000 0.04291 0.04182 1.72842 A14 1.81671 0.00058 0.00000 -0.00672 -0.00625 1.81046 A15 1.23381 -0.00054 0.00000 -0.03854 -0.03825 1.19556 A16 2.04191 -0.00001 0.00000 0.00111 0.00109 2.04300 A17 2.09805 -0.00001 0.00000 -0.00026 -0.00038 2.09767 A18 2.14308 0.00002 0.00000 -0.00081 -0.00067 2.14241 A19 2.12212 0.00000 0.00000 0.00003 0.00005 2.12217 A20 2.13160 -0.00019 0.00000 -0.00121 -0.00127 2.13032 A21 2.02947 0.00019 0.00000 0.00118 0.00120 2.03067 A22 2.10586 -0.00014 0.00000 -0.00010 -0.00015 2.10572 A23 2.04680 0.00011 0.00000 0.00058 0.00060 2.04741 A24 2.13052 0.00003 0.00000 -0.00048 -0.00046 2.13006 A25 2.04317 -0.00008 0.00000 -0.00215 -0.00261 2.04056 A26 2.14208 0.00003 0.00000 0.00065 0.00088 2.14296 A27 2.09791 0.00005 0.00000 0.00148 0.00170 2.09961 A28 2.15728 0.00000 0.00000 0.00014 0.00014 2.15742 A29 2.15563 -0.00008 0.00000 -0.00059 -0.00059 2.15504 A30 1.97026 0.00008 0.00000 0.00045 0.00045 1.97071 A31 2.15630 -0.00007 0.00000 0.00002 0.00001 2.15632 A32 2.15875 -0.00004 0.00000 -0.00015 -0.00015 2.15860 A33 1.96810 0.00011 0.00000 0.00017 0.00017 1.96826 D1 1.45414 -0.00046 0.00000 0.05911 0.05923 1.51337 D2 -1.47788 -0.00067 0.00000 0.01942 0.01904 -1.45884 D3 1.79322 -0.00036 0.00000 -0.01823 -0.01874 1.77449 D4 -0.45086 -0.00063 0.00000 -0.02977 -0.02942 -0.48028 D5 -2.43973 -0.00086 0.00000 -0.06008 -0.06186 -2.50159 D6 0.28219 -0.00025 0.00000 -0.03313 -0.03235 0.24984 D7 -1.81256 -0.00035 0.00000 -0.04776 -0.04702 -1.85957 D8 2.37197 -0.00018 0.00000 -0.04532 -0.04541 2.32656 D9 -2.00049 0.00027 0.00000 -0.00744 -0.00728 -2.00777 D10 0.00493 0.00001 0.00000 -0.00269 -0.00287 0.00206 D11 -3.14036 -0.00016 0.00000 -0.00818 -0.00816 3.13466 D12 1.14025 0.00031 0.00000 -0.00440 -0.00418 1.13606 D13 -3.13752 0.00005 0.00000 0.00036 0.00022 -3.13729 D14 0.00039 -0.00012 0.00000 -0.00513 -0.00507 -0.00469 D15 0.04384 0.00000 0.00000 0.01171 0.01186 0.05570 D16 -3.09734 -0.00001 0.00000 0.01172 0.01180 -3.08553 D17 -3.09694 -0.00003 0.00000 0.00880 0.00890 -3.08804 D18 0.04507 -0.00004 0.00000 0.00881 0.00885 0.05392 D19 0.05830 -0.00122 0.00000 0.02273 0.02233 0.08063 D20 1.96996 -0.00063 0.00000 0.04022 0.04019 2.01014 D21 -1.18945 -0.00052 0.00000 0.04273 0.04285 -1.14660 D22 -2.00468 -0.00065 0.00000 -0.03929 -0.03970 -2.04438 D23 -0.09303 -0.00006 0.00000 -0.02181 -0.02184 -0.11487 D24 3.03075 0.00005 0.00000 -0.01930 -0.01917 3.01158 D25 1.14039 -0.00049 0.00000 -0.03410 -0.03467 1.10572 D26 3.05205 0.00010 0.00000 -0.01661 -0.01682 3.03523 D27 -0.10736 0.00021 0.00000 -0.01411 -0.01415 -0.12151 D28 1.96642 0.00025 0.00000 0.08402 0.08331 2.04973 D29 -1.16767 0.00026 0.00000 0.08801 0.08735 -1.08032 D30 0.13101 0.00006 0.00000 0.03649 0.03667 0.16768 D31 -3.00309 0.00008 0.00000 0.04048 0.04072 -2.96237 D32 -2.99227 -0.00005 0.00000 0.03390 0.03393 -2.95834 D33 0.15682 -0.00003 0.00000 0.03789 0.03797 0.19479 D34 -1.47629 0.00007 0.00000 -0.03829 -0.03785 -1.51414 D35 1.65461 0.00017 0.00000 -0.03289 -0.03245 1.62216 D36 0.03215 -0.00042 0.00000 -0.00915 -0.00946 0.02269 D37 -3.12013 -0.00032 0.00000 -0.00375 -0.00405 -3.12419 D38 -3.12833 -0.00030 0.00000 -0.00647 -0.00661 -3.13494 D39 0.00257 -0.00020 0.00000 -0.00107 -0.00121 0.00136 D40 -3.14099 -0.00006 0.00000 -0.00078 -0.00087 3.14132 D41 0.00016 -0.00005 0.00000 -0.00080 -0.00081 -0.00065 D42 0.00198 0.00002 0.00000 0.00531 0.00536 0.00734 D43 -3.14005 0.00004 0.00000 0.00530 0.00542 -3.13463 D44 -0.09028 -0.00005 0.00000 -0.02934 -0.02950 -0.11978 D45 3.04401 -0.00006 0.00000 -0.03323 -0.03344 3.01057 D46 3.05262 0.00003 0.00000 -0.02355 -0.02358 3.02904 D47 -0.09627 0.00002 0.00000 -0.02744 -0.02752 -0.12379 D48 0.01059 -0.00001 0.00000 0.00067 0.00064 0.01123 D49 -3.13757 -0.00002 0.00000 0.00020 0.00017 -3.13740 D50 -3.12328 0.00001 0.00000 0.00480 0.00483 -3.11844 D51 0.01175 0.00000 0.00000 0.00433 0.00436 0.01611 Item Value Threshold Converged? Maximum Force 0.016649 0.000450 NO RMS Force 0.002147 0.000300 NO Maximum Displacement 0.258367 0.001800 NO RMS Displacement 0.066733 0.001200 NO Predicted change in Energy=-5.767832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.803833 -0.224082 0.652503 2 8 0 -2.884718 0.792055 1.633013 3 8 0 -2.566923 -1.599821 0.587596 4 6 0 1.225122 2.005426 0.307403 5 6 0 0.884560 0.961296 1.087085 6 6 0 1.094651 -0.433206 0.660992 7 6 0 1.981286 0.541639 -1.490394 8 6 0 1.820366 1.788623 -1.006632 9 1 0 1.073303 3.036039 0.624317 10 1 0 0.444172 1.101083 2.075373 11 1 0 2.423897 0.361977 -2.470073 12 1 0 2.124060 2.669969 -1.568934 13 6 0 1.562483 -0.651101 -0.733263 14 6 0 1.599612 -1.865270 -1.306577 15 1 0 1.285914 -2.771634 -0.808828 16 6 0 0.882013 -1.441922 1.522152 17 1 0 0.536727 -1.298868 2.535441 18 1 0 1.033237 -2.483121 1.274758 19 1 0 1.940543 -2.036721 -2.316211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414382 0.000000 3 O 1.397497 2.629631 0.000000 4 C 4.617605 4.485565 5.239840 0.000000 5 C 3.898490 3.812366 4.326840 1.346883 0.000000 6 C 3.904098 4.275683 3.843631 2.467585 1.473204 7 C 5.298651 5.787605 5.439679 2.438551 2.832370 8 C 5.309137 5.486228 5.768139 1.458770 2.438003 9 H 5.065705 4.660350 5.894387 1.088874 2.134090 10 H 3.785520 3.372342 4.309880 2.133878 1.090960 11 H 6.117443 6.723219 6.173028 3.442726 3.922004 12 H 6.131431 6.234331 6.699780 2.184112 3.392692 13 C 4.600805 5.240187 4.438100 2.872967 2.524495 14 C 5.091347 5.984294 4.584579 4.210399 3.772319 15 H 5.035031 6.004717 4.262334 4.906115 4.205988 16 C 3.978050 4.380777 3.576799 3.671178 2.442283 17 H 3.982456 4.110063 3.676590 4.044304 2.706855 18 H 4.495950 5.119130 3.770088 4.595613 3.452729 19 H 5.882859 6.847005 5.379612 4.871769 4.656783 6 7 8 9 10 6 C 0.000000 7 C 2.522877 0.000000 8 C 2.871264 1.347178 0.000000 9 H 3.469505 3.393887 2.184983 0.000000 10 H 2.185781 3.923059 3.444616 2.499085 0.000000 11 H 3.493248 1.089933 2.131015 4.306967 5.012651 12 H 3.957518 2.134559 1.088662 2.459359 4.308642 13 C 1.486706 1.473524 2.468499 3.959461 3.494168 14 C 2.485381 2.443906 3.672823 5.294165 4.644554 15 H 2.768609 3.453383 4.595727 5.985664 4.901539 16 C 1.343249 3.770723 4.208524 4.571087 2.639060 17 H 2.138739 4.656347 4.870997 4.767780 2.445402 18 H 2.140708 4.206429 4.906334 5.557501 3.719476 19 H 3.485761 2.707688 4.045083 5.927201 5.600978 11 12 13 14 15 11 H 0.000000 12 H 2.495753 0.000000 13 C 2.187434 3.470335 0.000000 14 C 2.644579 4.572993 1.343232 0.000000 15 H 3.724816 5.557993 2.139827 1.080582 0.000000 16 C 4.644278 5.291989 2.485022 2.948878 2.713804 17 H 5.601338 5.925975 3.486575 4.026368 3.730208 18 H 4.904313 5.985885 2.769215 2.714004 2.118588 19 H 2.451746 4.769175 2.137427 1.079347 1.800233 16 17 18 19 16 C 0.000000 17 H 1.080019 0.000000 18 H 1.080818 1.799527 0.000000 19 H 4.025829 5.104278 3.730622 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 16 0 2.641749 -0.101114 -0.596795 2 8 0 2.935968 -1.271451 0.140920 3 8 0 2.573005 1.278881 -0.387310 4 6 0 -1.494916 -1.955310 0.281977 5 6 0 -0.771095 -1.084120 1.010817 6 6 0 -0.940674 0.373495 0.880694 7 6 0 -2.647980 -0.159907 -0.898491 8 6 0 -2.484880 -1.478819 -0.677677 9 1 0 -1.372072 -3.032667 0.381268 10 1 0 -0.030364 -1.419104 1.738345 11 1 0 -3.382683 0.212981 -1.612017 12 1 0 -3.076915 -2.229253 -1.198760 13 6 0 -1.840896 0.855776 -0.199722 14 6 0 -1.925200 2.148969 -0.553014 15 1 0 -1.343623 2.934214 -0.091695 16 6 0 -0.310959 1.204972 1.727112 17 1 0 0.350116 0.869148 2.512379 18 1 0 -0.407266 2.280948 1.692932 19 1 0 -2.577357 2.511792 -1.332783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3681737 0.5633976 0.4828106 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 319.5144604728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999371 -0.026430 -0.001784 0.023559 Ang= -4.06 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) = -0.135020851042E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9996 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 16 -0.001689712 0.013646334 0.005414779 2 8 0.000784345 -0.006126623 -0.005469374 3 8 0.000913263 -0.007797670 -0.000039705 4 6 -0.000037170 -0.000212208 0.000275424 5 6 -0.000448491 -0.000000236 -0.000199293 6 6 0.000267032 -0.000318182 0.000297900 7 6 0.000065512 0.000445592 0.000032954 8 6 -0.000159932 -0.000394619 -0.000141130 9 1 0.000118995 -0.000022082 0.000082416 10 1 0.000122204 0.000663208 -0.000091166 11 1 -0.000010232 0.000056971 0.000019088 12 1 0.000006188 -0.000043111 0.000018444 13 6 0.000289017 0.000014659 -0.000085636 14 6 -0.000159638 0.000040473 0.000074045 15 1 0.000009273 0.000012854 0.000030465 16 6 -0.000237320 -0.000147633 -0.000205441 17 1 0.000225959 0.000094083 0.000065125 18 1 -0.000068993 0.000040636 -0.000042779 19 1 0.000009701 0.000047553 -0.000036116 ------------------------------------------------------------------- Cartesian Forces: Max 0.013646334 RMS 0.002477770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007931419 RMS 0.001096674 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02084 0.00006 0.00079 0.00132 0.00261 Eigenvalues --- 0.00480 0.00633 0.00898 0.01299 0.01649 Eigenvalues --- 0.01807 0.01828 0.01926 0.02115 0.02421 Eigenvalues --- 0.02482 0.02629 0.03227 0.04645 0.04794 Eigenvalues --- 0.08478 0.08583 0.08663 0.10632 0.10964 Eigenvalues --- 0.11044 0.11163 0.11425 0.11566 0.11945 Eigenvalues --- 0.14226 0.15076 0.18075 0.26109 0.26775 Eigenvalues --- 0.26998 0.27038 0.27529 0.27790 0.27933 Eigenvalues --- 0.28431 0.31916 0.33496 0.36025 0.42244 Eigenvalues --- 0.46886 0.51897 0.53068 0.63856 0.76325 Eigenvalues --- 0.78299 Eigenvectors required to have negative eigenvalues: D9 D12 D34 D35 A9 1 -0.30219 -0.29856 0.27507 0.27129 -0.25316 D20 D21 A14 A13 R3 1 0.23024 0.22883 0.22615 -0.22612 0.21025 RFO step: Lambda0=8.671293770D-05 Lambda=-6.73698233D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07115038 RMS(Int)= 0.00184183 Iteration 2 RMS(Cart)= 0.00199382 RMS(Int)= 0.00054930 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00054929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67279 -0.00793 0.00000 -0.00965 -0.00904 2.66375 R2 2.64089 0.00766 0.00000 0.01091 0.01141 2.65229 R3 7.20433 -0.00029 0.00000 -0.13612 -0.13610 7.06823 R4 7.26341 0.00029 0.00000 0.18939 0.18918 7.45259 R5 2.54524 -0.00045 0.00000 -0.00075 -0.00089 2.54435 R6 2.75667 -0.00008 0.00000 -0.00003 0.00001 2.75669 R7 2.05767 -0.00001 0.00000 -0.00008 -0.00008 2.05759 R8 2.78395 0.00026 0.00000 0.00007 -0.00069 2.78326 R9 2.06162 -0.00005 0.00000 0.00027 0.00027 2.06189 R10 2.80947 0.00014 0.00000 0.00095 0.00093 2.81039 R11 2.53837 -0.00009 0.00000 -0.00041 -0.00041 2.53796 R12 2.54580 -0.00042 0.00000 -0.00149 -0.00131 2.54448 R13 2.05967 -0.00003 0.00000 -0.00014 -0.00014 2.05954 R14 2.78456 0.00015 0.00000 0.00037 0.00052 2.78507 R15 2.05727 -0.00004 0.00000 0.00005 0.00005 2.05732 R16 2.53834 -0.00012 0.00000 -0.00039 -0.00039 2.53795 R17 2.04200 0.00000 0.00000 -0.00001 -0.00001 2.04200 R18 2.03967 0.00003 0.00000 0.00023 0.00023 2.03990 R19 2.04094 0.00000 0.00000 0.00032 0.00032 2.04126 R20 2.04245 -0.00004 0.00000 -0.00003 -0.00003 2.04242 A1 2.41756 -0.00019 0.00000 -0.00412 -0.00197 2.41559 A2 1.44656 0.00032 0.00000 0.07612 0.07682 1.52338 A3 1.43217 -0.00029 0.00000 -0.09521 -0.09445 1.33771 A4 2.10529 -0.00001 0.00000 -0.00004 -0.00045 2.10484 A5 2.12940 -0.00003 0.00000 0.00015 0.00035 2.12976 A6 2.04849 0.00004 0.00000 -0.00011 0.00010 2.04859 A7 1.94690 -0.00022 0.00000 0.09173 0.09202 2.03893 A8 1.71165 -0.00011 0.00000 -0.05456 -0.05552 1.65613 A9 1.02026 0.00036 0.00000 -0.04400 -0.04233 0.97793 A10 2.12977 0.00023 0.00000 0.00084 0.00150 2.13127 A11 2.12602 -0.00043 0.00000 0.00000 0.00133 2.12735 A12 2.02736 0.00020 0.00000 -0.00084 -0.00281 2.02454 A13 1.72842 0.00007 0.00000 0.04958 0.04832 1.77674 A14 1.81046 0.00032 0.00000 0.01319 0.01354 1.82401 A15 1.19556 -0.00031 0.00000 -0.06397 -0.06364 1.13192 A16 2.04300 -0.00034 0.00000 -0.00209 -0.00227 2.04074 A17 2.09767 0.00023 0.00000 0.00053 0.00059 2.09826 A18 2.14241 0.00011 0.00000 0.00158 0.00170 2.14411 A19 2.12217 -0.00006 0.00000 0.00048 0.00045 2.12262 A20 2.13032 0.00000 0.00000 -0.00039 -0.00035 2.12998 A21 2.03067 0.00005 0.00000 -0.00009 -0.00011 2.03056 A22 2.10572 0.00007 0.00000 0.00010 0.00005 2.10577 A23 2.04741 -0.00002 0.00000 -0.00031 -0.00028 2.04713 A24 2.13006 -0.00005 0.00000 0.00021 0.00023 2.13029 A25 2.04056 0.00005 0.00000 0.00063 0.00051 2.04107 A26 2.14296 -0.00009 0.00000 -0.00140 -0.00134 2.14162 A27 2.09961 0.00003 0.00000 0.00074 0.00080 2.10040 A28 2.15742 0.00000 0.00000 0.00036 0.00036 2.15778 A29 2.15504 -0.00005 0.00000 -0.00046 -0.00046 2.15458 A30 1.97071 0.00006 0.00000 0.00010 0.00010 1.97081 A31 2.15632 -0.00009 0.00000 -0.00072 -0.00072 2.15559 A32 2.15860 0.00001 0.00000 0.00050 0.00050 2.15909 A33 1.96826 0.00007 0.00000 0.00024 0.00024 1.96850 D1 1.51337 -0.00015 0.00000 0.06611 0.06659 1.57997 D2 -1.45884 -0.00031 0.00000 0.01274 0.01272 -1.44612 D3 1.77449 -0.00027 0.00000 -0.01924 -0.01960 1.75488 D4 -0.48028 -0.00037 0.00000 -0.03245 -0.03157 -0.51185 D5 -2.50159 -0.00062 0.00000 -0.07105 -0.07355 -2.57514 D6 0.24984 -0.00017 0.00000 -0.02611 -0.02477 0.22507 D7 -1.85957 0.00006 0.00000 -0.04703 -0.04699 -1.90657 D8 2.32656 0.00006 0.00000 -0.04116 -0.04142 2.28514 D9 -2.00777 0.00024 0.00000 0.00005 -0.00021 -2.00798 D10 0.00206 0.00006 0.00000 0.00539 0.00535 0.00740 D11 3.13466 -0.00002 0.00000 0.00626 0.00628 3.14095 D12 1.13606 0.00022 0.00000 -0.00148 -0.00167 1.13440 D13 -3.13729 0.00005 0.00000 0.00386 0.00389 -3.13340 D14 -0.00469 -0.00003 0.00000 0.00473 0.00483 0.00014 D15 0.05570 -0.00003 0.00000 -0.00066 -0.00060 0.05510 D16 -3.08553 -0.00002 0.00000 -0.00049 -0.00045 -3.08598 D17 -3.08804 -0.00001 0.00000 0.00080 0.00079 -3.08725 D18 0.05392 0.00000 0.00000 0.00097 0.00094 0.05486 D19 0.08063 -0.00058 0.00000 0.02168 0.02083 0.10146 D20 2.01014 -0.00027 0.00000 0.06648 0.06615 2.07630 D21 -1.14660 -0.00025 0.00000 0.06794 0.06779 -1.07881 D22 -2.04438 -0.00033 0.00000 -0.05340 -0.05399 -2.09837 D23 -0.11487 -0.00003 0.00000 -0.00860 -0.00866 -0.12353 D24 3.01158 -0.00001 0.00000 -0.00714 -0.00702 3.00456 D25 1.10572 -0.00026 0.00000 -0.05423 -0.05489 1.05083 D26 3.03523 0.00005 0.00000 -0.00943 -0.00957 3.02567 D27 -0.12151 0.00007 0.00000 -0.00797 -0.00792 -0.12943 D28 2.04973 0.00013 0.00000 0.07398 0.07336 2.12309 D29 -1.08032 0.00016 0.00000 0.07660 0.07605 -1.00427 D30 0.16768 -0.00002 0.00000 0.00728 0.00740 0.17508 D31 -2.96237 0.00002 0.00000 0.00991 0.01009 -2.95228 D32 -2.95834 -0.00004 0.00000 0.00580 0.00572 -2.95262 D33 0.19479 -0.00001 0.00000 0.00842 0.00842 0.20321 D34 -1.51414 -0.00002 0.00000 -0.02948 -0.02911 -1.54326 D35 1.62216 0.00008 0.00000 -0.02443 -0.02406 1.59810 D36 0.02269 -0.00021 0.00000 -0.00688 -0.00716 0.01554 D37 -3.12419 -0.00011 0.00000 -0.00182 -0.00210 -3.12629 D38 -3.13494 -0.00019 0.00000 -0.00536 -0.00545 -3.14039 D39 0.00136 -0.00009 0.00000 -0.00031 -0.00040 0.00096 D40 3.14132 -0.00001 0.00000 -0.00026 -0.00033 3.14099 D41 -0.00065 -0.00002 0.00000 -0.00043 -0.00049 -0.00114 D42 0.00734 0.00000 0.00000 -0.00031 -0.00027 0.00707 D43 -3.13463 -0.00002 0.00000 -0.00048 -0.00042 -3.13505 D44 -0.11978 0.00000 0.00000 -0.00330 -0.00344 -0.12322 D45 3.01057 -0.00003 0.00000 -0.00587 -0.00608 3.00449 D46 3.02904 0.00000 0.00000 -0.00335 -0.00338 3.02566 D47 -0.12379 -0.00003 0.00000 -0.00592 -0.00602 -0.12981 D48 0.01123 -0.00003 0.00000 -0.00269 -0.00272 0.00851 D49 -3.13740 -0.00002 0.00000 -0.00117 -0.00120 -3.13860 D50 -3.11844 0.00000 0.00000 0.00002 0.00006 -3.11838 D51 0.01611 0.00001 0.00000 0.00155 0.00158 0.01769 Item Value Threshold Converged? Maximum Force 0.007931 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.268107 0.001800 NO RMS Displacement 0.071222 0.001200 NO Predicted change in Energy=-2.944488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.798621 -0.348378 0.713344 2 8 0 -2.786749 0.650179 1.708183 3 8 0 -2.640121 -1.739869 0.620942 4 6 0 1.265698 2.033899 0.290187 5 6 0 0.880710 1.000037 1.062024 6 6 0 1.069037 -0.400243 0.646089 7 6 0 2.024144 0.549097 -1.488561 8 6 0 1.884534 1.799871 -1.009929 9 1 0 1.132598 3.068490 0.602366 10 1 0 0.416504 1.150790 2.037880 11 1 0 2.483512 0.356230 -2.457879 12 1 0 2.223359 2.672462 -1.565830 13 6 0 1.558011 -0.631320 -0.739284 14 6 0 1.569658 -1.846275 -1.311527 15 1 0 1.221257 -2.742977 -0.819396 16 6 0 0.817721 -1.400580 1.506265 17 1 0 0.461441 -1.245044 2.514073 18 1 0 0.949555 -2.445954 1.265542 19 1 0 1.924223 -2.028054 -2.314769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409596 0.000000 3 O 1.403534 2.629814 0.000000 4 C 4.730011 4.510845 5.441153 0.000000 5 C 3.934118 3.740345 4.483067 1.346410 0.000000 6 C 3.868591 4.135035 3.943739 2.467872 1.472839 7 C 5.377073 5.777030 5.607560 2.437996 2.831302 8 C 5.432917 5.525470 5.971767 1.458776 2.437291 9 H 5.209779 4.736280 6.111798 1.088830 2.133830 10 H 3.786679 3.258856 4.439210 2.134348 1.091104 11 H 6.201133 6.724442 6.334381 3.442312 3.920865 12 H 6.288115 6.317434 6.921277 2.183959 3.391951 13 C 4.601134 5.148716 4.550100 2.872046 2.522851 14 C 5.042386 5.859113 4.633356 4.208757 3.769601 15 H 4.923699 5.828059 4.241584 4.904253 4.203079 16 C 3.848868 4.151938 3.585468 3.670856 2.442188 17 H 3.830749 3.846045 3.667217 4.042767 2.706404 18 H 4.330539 4.872569 3.714813 4.595688 3.452682 19 H 5.856282 6.749098 5.434582 4.870207 4.654137 6 7 8 9 10 6 C 0.000000 7 C 2.523926 0.000000 8 C 2.871922 1.346483 0.000000 9 H 3.469592 3.393254 2.185017 0.000000 10 H 2.183710 3.922031 3.444642 2.500213 0.000000 11 H 3.493938 1.089860 2.130595 4.306556 5.011556 12 H 3.958101 2.134090 1.088689 2.459201 4.308937 13 C 1.487195 1.473797 2.467905 3.958484 3.491647 14 C 2.484731 2.444526 3.672124 5.292346 4.640118 15 H 2.767529 3.454006 4.594965 5.983512 4.896231 16 C 1.343033 3.771695 4.208588 4.570424 2.636870 17 H 2.138276 4.656400 4.869835 4.765675 2.443113 18 H 2.140778 4.208344 4.907034 5.557194 3.717152 19 H 3.485368 2.708193 4.044403 5.925463 5.596769 11 12 13 14 15 11 H 0.000000 12 H 2.495669 0.000000 13 C 2.187550 3.469992 0.000000 14 C 2.645805 4.572853 1.343024 0.000000 15 H 3.725989 5.557729 2.139840 1.080578 0.000000 16 C 4.644963 5.291811 2.486420 2.950255 2.715432 17 H 5.601174 5.924256 3.487614 4.028006 3.732712 18 H 4.906029 5.986437 2.771722 2.717614 2.123443 19 H 2.453180 4.769198 2.137084 1.079470 1.800393 16 17 18 19 16 C 0.000000 17 H 1.080187 0.000000 18 H 1.080802 1.799796 0.000000 19 H 4.027204 5.105933 3.734066 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 16 0 2.652416 -0.143011 -0.599865 2 8 0 2.815612 -1.341737 0.123588 3 8 0 2.732768 1.239597 -0.372167 4 6 0 -1.656715 -1.926134 0.190617 5 6 0 -0.833851 -1.149321 0.920190 6 6 0 -0.896063 0.321326 0.869382 7 6 0 -2.716736 0.007027 -0.850086 8 6 0 -2.648592 -1.328971 -0.696854 9 1 0 -1.614514 -3.013243 0.234922 10 1 0 -0.084991 -1.573453 1.590882 11 1 0 -3.450986 0.469806 -1.509258 12 1 0 -3.321256 -2.005762 -1.220991 13 6 0 -1.800653 0.922416 -0.146570 14 6 0 -1.792372 2.232755 -0.440945 15 1 0 -1.129529 2.946929 0.026221 16 6 0 -0.169630 1.058633 1.725192 17 1 0 0.491280 0.633443 2.466281 18 1 0 -0.182842 2.139139 1.746765 19 1 0 -2.445189 2.682045 -1.173900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4021926 0.5562117 0.4755871 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 319.4382933849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999407 -0.026074 -0.003769 0.022184 Ang= -3.95 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) = -0.137908009957E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9996 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 16 -0.000160200 0.004351133 0.001879469 2 8 0.000308004 -0.002698906 -0.002180322 3 8 -0.000095355 -0.001893643 0.000203051 4 6 -0.000065636 0.000072873 0.000051700 5 6 -0.000610045 -0.000153367 0.000554495 6 6 0.000358716 -0.000180312 -0.000461057 7 6 0.000135424 -0.000486576 -0.000074327 8 6 -0.000022270 0.000372247 0.000095047 9 1 0.000053431 -0.000014850 0.000068426 10 1 0.000119771 0.000894633 0.000033678 11 1 -0.000013082 0.000020891 -0.000022136 12 1 -0.000008234 -0.000015407 -0.000020332 13 6 0.000030100 -0.000007077 0.000084556 14 6 -0.000035021 -0.000077469 -0.000070355 15 1 -0.000002142 -0.000004118 0.000015036 16 6 -0.000156270 -0.000250901 -0.000173923 17 1 0.000164005 0.000033877 0.000045960 18 1 -0.000008388 0.000026149 -0.000011237 19 1 0.000007194 0.000010825 -0.000017729 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351133 RMS 0.000845550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003168935 RMS 0.000391049 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02097 0.00009 0.00081 0.00131 0.00257 Eigenvalues --- 0.00480 0.00632 0.00898 0.01299 0.01648 Eigenvalues --- 0.01802 0.01827 0.01926 0.02115 0.02418 Eigenvalues --- 0.02480 0.02627 0.03226 0.04640 0.04775 Eigenvalues --- 0.08401 0.08582 0.08658 0.10557 0.10902 Eigenvalues --- 0.10987 0.11151 0.11376 0.11563 0.11869 Eigenvalues --- 0.14134 0.15021 0.18066 0.26092 0.26775 Eigenvalues --- 0.26998 0.27038 0.27511 0.27790 0.27931 Eigenvalues --- 0.28428 0.31937 0.33429 0.35998 0.42228 Eigenvalues --- 0.46843 0.51798 0.53059 0.63849 0.76316 Eigenvalues --- 0.78293 Eigenvectors required to have negative eigenvalues: D9 D12 D34 D35 A9 1 -0.30663 -0.30272 0.27624 0.27172 -0.24884 A13 R3 A14 D20 D21 1 -0.22680 0.22405 0.21983 0.21819 0.21709 RFO step: Lambda0=2.692525802D-06 Lambda=-4.02026339D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.06762514 RMS(Int)= 0.00208942 Iteration 2 RMS(Cart)= 0.00219182 RMS(Int)= 0.00063958 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00063957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66375 -0.00317 0.00000 -0.00309 -0.00240 2.66135 R2 2.65229 0.00179 0.00000 0.00238 0.00299 2.65529 R3 7.06823 -0.00026 0.00000 -0.14631 -0.14607 6.92216 R4 7.45259 0.00021 0.00000 0.19689 0.19646 7.64904 R5 2.54435 -0.00003 0.00000 0.00058 0.00050 2.54484 R6 2.75669 0.00011 0.00000 0.00020 0.00029 2.75698 R7 2.05759 0.00000 0.00000 -0.00004 -0.00004 2.05755 R8 2.78326 0.00067 0.00000 -0.00008 -0.00090 2.78237 R9 2.06189 0.00010 0.00000 0.00052 0.00052 2.06241 R10 2.81039 -0.00004 0.00000 -0.00028 -0.00035 2.81004 R11 2.53796 0.00005 0.00000 -0.00001 -0.00001 2.53796 R12 2.54448 0.00048 0.00000 0.00107 0.00124 2.54572 R13 2.05954 0.00001 0.00000 -0.00008 -0.00008 2.05945 R14 2.78507 -0.00004 0.00000 -0.00026 -0.00018 2.78490 R15 2.05732 0.00000 0.00000 -0.00005 -0.00005 2.05728 R16 2.53795 0.00009 0.00000 0.00005 0.00005 2.53800 R17 2.04200 0.00001 0.00000 0.00005 0.00005 2.04205 R18 2.03990 0.00002 0.00000 0.00016 0.00016 2.04006 R19 2.04126 -0.00001 0.00000 0.00020 0.00020 2.04146 R20 2.04242 -0.00002 0.00000 -0.00012 -0.00012 2.04230 A1 2.41559 -0.00016 0.00000 -0.00393 -0.00150 2.41409 A2 1.52338 0.00032 0.00000 0.06909 0.06983 1.59320 A3 1.33771 -0.00007 0.00000 -0.08799 -0.08763 1.25009 A4 2.10484 -0.00006 0.00000 0.00018 -0.00012 2.10472 A5 2.12976 -0.00001 0.00000 -0.00041 -0.00026 2.12949 A6 2.04859 0.00007 0.00000 0.00023 0.00038 2.04897 A7 2.03893 0.00006 0.00000 0.09397 0.09404 2.13297 A8 1.65613 -0.00019 0.00000 -0.04055 -0.04173 1.61441 A9 0.97793 0.00032 0.00000 -0.05436 -0.05211 0.92582 A10 2.13127 -0.00004 0.00000 -0.00172 -0.00141 2.12986 A11 2.12735 -0.00044 0.00000 -0.00096 0.00103 2.12838 A12 2.02454 0.00048 0.00000 0.00266 0.00035 2.02489 A13 1.77674 -0.00007 0.00000 0.02802 0.02666 1.80339 A14 1.82401 0.00015 0.00000 0.01839 0.01882 1.84283 A15 1.13192 -0.00011 0.00000 -0.04611 -0.04587 1.08605 A16 2.04074 0.00007 0.00000 0.00059 0.00068 2.04141 A17 2.09826 0.00008 0.00000 0.00050 0.00002 2.09828 A18 2.14411 -0.00015 0.00000 -0.00111 -0.00072 2.14339 A19 2.12262 -0.00004 0.00000 0.00011 0.00013 2.12275 A20 2.12998 0.00004 0.00000 -0.00077 -0.00081 2.12917 A21 2.03056 0.00000 0.00000 0.00064 0.00065 2.03122 A22 2.10577 0.00005 0.00000 0.00008 0.00007 2.10583 A23 2.04713 0.00000 0.00000 0.00034 0.00035 2.04747 A24 2.13029 -0.00005 0.00000 -0.00042 -0.00041 2.12988 A25 2.04107 -0.00005 0.00000 -0.00131 -0.00155 2.03953 A26 2.14162 0.00006 0.00000 0.00042 0.00054 2.14216 A27 2.10040 0.00000 0.00000 0.00087 0.00099 2.10140 A28 2.15778 0.00000 0.00000 0.00032 0.00032 2.15810 A29 2.15458 -0.00001 0.00000 -0.00032 -0.00032 2.15426 A30 1.97081 0.00002 0.00000 -0.00001 -0.00001 1.97081 A31 2.15559 -0.00003 0.00000 -0.00051 -0.00052 2.15508 A32 2.15909 0.00000 0.00000 0.00053 0.00052 2.15961 A33 1.96850 0.00003 0.00000 -0.00002 -0.00002 1.96848 D1 1.57997 0.00006 0.00000 0.07268 0.07339 1.65335 D2 -1.44612 -0.00014 0.00000 0.01044 0.01074 -1.43538 D3 1.75488 -0.00023 0.00000 -0.03358 -0.03323 1.72166 D4 -0.51185 -0.00007 0.00000 -0.05200 -0.05142 -0.56327 D5 -2.57514 -0.00072 0.00000 -0.09879 -0.10181 -2.67696 D6 0.22507 0.00009 0.00000 -0.03942 -0.03842 0.18666 D7 -1.90657 -0.00002 0.00000 -0.05984 -0.05976 -1.96633 D8 2.28514 0.00021 0.00000 -0.05005 -0.04982 2.23532 D9 -2.00798 0.00022 0.00000 -0.02590 -0.02636 -2.03435 D10 0.00740 -0.00003 0.00000 0.00137 0.00134 0.00874 D11 3.14095 -0.00008 0.00000 -0.00233 -0.00228 3.13867 D12 1.13440 0.00023 0.00000 -0.02491 -0.02527 1.10913 D13 -3.13340 -0.00002 0.00000 0.00236 0.00243 -3.13097 D14 0.00014 -0.00006 0.00000 -0.00134 -0.00118 -0.00104 D15 0.05510 0.00003 0.00000 0.00570 0.00572 0.06081 D16 -3.08598 0.00000 0.00000 0.00498 0.00502 -3.08096 D17 -3.08725 0.00002 0.00000 0.00475 0.00467 -3.08258 D18 0.05486 -0.00001 0.00000 0.00403 0.00398 0.05883 D19 0.10146 -0.00028 0.00000 0.03290 0.03189 0.13335 D20 2.07630 -0.00011 0.00000 0.07333 0.07270 2.14899 D21 -1.07881 -0.00011 0.00000 0.07104 0.07063 -1.00817 D22 -2.09837 -0.00017 0.00000 -0.05502 -0.05545 -2.15382 D23 -0.12353 -0.00001 0.00000 -0.01459 -0.01465 -0.13818 D24 3.00456 -0.00001 0.00000 -0.01688 -0.01672 2.98784 D25 1.05083 -0.00013 0.00000 -0.05150 -0.05205 0.99878 D26 3.02567 0.00004 0.00000 -0.01108 -0.01124 3.01443 D27 -0.12943 0.00004 0.00000 -0.01337 -0.01331 -0.14274 D28 2.12309 0.00007 0.00000 0.06681 0.06622 2.18931 D29 -1.00427 0.00006 0.00000 0.06780 0.06729 -0.93699 D30 0.17508 0.00003 0.00000 0.02042 0.02053 0.19561 D31 -2.95228 0.00002 0.00000 0.02140 0.02160 -2.93068 D32 -2.95262 0.00003 0.00000 0.02277 0.02265 -2.92997 D33 0.20321 0.00002 0.00000 0.02375 0.02371 0.22692 D34 -1.54326 0.00003 0.00000 -0.01156 -0.01098 -1.55423 D35 1.59810 0.00012 0.00000 -0.00487 -0.00428 1.59382 D36 0.01554 -0.00016 0.00000 -0.00385 -0.00427 0.01127 D37 -3.12629 -0.00007 0.00000 0.00284 0.00243 -3.12386 D38 -3.14039 -0.00016 0.00000 -0.00627 -0.00644 3.13635 D39 0.00096 -0.00007 0.00000 0.00042 0.00025 0.00121 D40 3.14099 -0.00003 0.00000 -0.00134 -0.00137 3.13962 D41 -0.00114 0.00000 0.00000 -0.00059 -0.00065 -0.00178 D42 0.00707 0.00000 0.00000 0.00133 0.00140 0.00847 D43 -3.13505 0.00003 0.00000 0.00208 0.00212 -3.13293 D44 -0.12322 -0.00003 0.00000 -0.01440 -0.01450 -0.13772 D45 3.00449 -0.00002 0.00000 -0.01536 -0.01554 2.98895 D46 3.02566 0.00000 0.00000 -0.01186 -0.01186 3.01380 D47 -0.12981 0.00001 0.00000 -0.01282 -0.01291 -0.14271 D48 0.00851 0.00000 0.00000 0.00027 0.00023 0.00873 D49 -3.13860 0.00001 0.00000 0.00060 0.00055 -3.13805 D50 -3.11838 -0.00001 0.00000 0.00130 0.00135 -3.11704 D51 0.01769 -0.00001 0.00000 0.00163 0.00167 0.01937 Item Value Threshold Converged? Maximum Force 0.003169 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.248166 0.001800 NO RMS Displacement 0.067489 0.001200 NO Predicted change in Energy=-1.744490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.796602 -0.448783 0.786559 2 8 0 -2.682686 0.518855 1.803456 3 8 0 -2.726544 -1.845963 0.654882 4 6 0 1.287976 2.057118 0.267940 5 6 0 0.860882 1.032954 1.030965 6 6 0 1.042765 -0.371047 0.626542 7 6 0 2.075476 0.551807 -1.481725 8 6 0 1.945925 1.806966 -1.009952 9 1 0 1.161980 3.095020 0.571896 10 1 0 0.368600 1.194539 1.991519 11 1 0 2.562417 0.347033 -2.434959 12 1 0 2.321464 2.670702 -1.555954 13 6 0 1.557280 -0.615845 -0.746972 14 6 0 1.545513 -1.829833 -1.321326 15 1 0 1.158057 -2.716295 -0.839897 16 6 0 0.765685 -1.363879 1.487492 17 1 0 0.396076 -1.198330 2.488998 18 1 0 0.893332 -2.411868 1.256356 19 1 0 1.918875 -2.020791 -2.316098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408325 0.000000 3 O 1.405119 2.629355 0.000000 4 C 4.819988 4.526612 5.612498 0.000000 5 C 3.953792 3.663047 4.615109 1.346673 0.000000 6 C 3.843487 4.006999 4.047700 2.466720 1.472364 7 C 5.466575 5.782180 5.777005 2.438739 2.832023 8 C 5.550444 5.567633 6.160157 1.458931 2.437572 9 H 5.317424 4.789032 6.288149 1.088808 2.133898 10 H 3.764432 3.130857 4.539953 2.135420 1.091382 11 H 6.303220 6.745724 6.506109 3.443001 3.921523 12 H 6.435306 6.399813 7.125339 2.184302 3.392296 13 C 4.619082 5.076370 4.672208 2.871812 2.522810 14 C 5.020402 5.758321 4.707030 4.207194 3.767963 15 H 4.840073 5.674929 4.252290 4.902005 4.200632 16 C 3.744142 3.941546 3.622335 3.669240 2.441780 17 H 3.695039 3.591304 3.678881 4.040609 2.705647 18 H 4.205951 4.655788 3.712886 4.593969 3.452340 19 H 5.859473 6.677941 5.516993 4.868740 4.652692 6 7 8 9 10 6 C 0.000000 7 C 2.522487 0.000000 8 C 2.870113 1.347137 0.000000 9 H 3.468547 3.394078 2.185382 0.000000 10 H 2.183740 3.923003 3.445554 2.501321 0.000000 11 H 3.492530 1.089816 2.131223 4.307416 5.012465 12 H 3.956084 2.134417 1.088664 2.460121 4.310139 13 C 1.487008 1.473703 2.467837 3.958054 3.491387 14 C 2.484955 2.445158 3.672001 5.290138 4.637552 15 H 2.768379 3.454575 4.594512 5.980347 4.892319 16 C 1.343028 3.768509 4.205289 4.569152 2.637655 17 H 2.138070 4.652956 4.865849 4.763900 2.444189 18 H 2.141016 4.204512 4.903332 5.555760 3.717792 19 H 3.485449 2.709051 4.044561 5.923252 5.594396 11 12 13 14 15 11 H 0.000000 12 H 2.496026 0.000000 13 C 2.187861 3.469845 0.000000 14 C 2.648211 4.572961 1.343052 0.000000 15 H 3.728327 5.557516 2.140071 1.080606 0.000000 16 C 4.641238 5.287803 2.485761 2.952067 2.720244 17 H 5.597011 5.919304 3.487002 4.029710 3.737162 18 H 4.901346 5.981737 2.771254 2.721865 2.134721 19 H 2.456596 4.769696 2.137003 1.079554 1.800483 16 17 18 19 16 C 0.000000 17 H 1.080292 0.000000 18 H 1.080739 1.799818 0.000000 19 H 4.028483 5.107280 3.737260 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 16 0 2.669958 -0.167946 -0.597332 2 8 0 2.721551 -1.368703 0.136767 3 8 0 2.877770 1.204626 -0.380034 4 6 0 -1.773813 -1.898569 0.102756 5 6 0 -0.873123 -1.201116 0.820980 6 6 0 -0.865193 0.271019 0.845725 7 6 0 -2.784969 0.135402 -0.784921 8 6 0 -2.781127 -1.208791 -0.695996 9 1 0 -1.785456 -2.987266 0.092394 10 1 0 -0.111960 -1.694232 1.428089 11 1 0 -3.528741 0.666714 -1.378393 12 1 0 -3.518551 -1.823555 -1.209280 13 6 0 -1.779842 0.966184 -0.098391 14 6 0 -1.703689 2.284064 -0.345735 15 1 0 -0.974180 2.937770 0.110547 16 6 0 -0.070631 0.928406 1.706097 17 1 0 0.594251 0.434481 2.399639 18 1 0 -0.031279 2.005644 1.783602 19 1 0 -2.363655 2.800589 -1.026237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4450367 0.5469793 0.4670466 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 319.3392676244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 -0.021363 -0.003224 0.015577 Ang= -3.05 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) = -0.139574644833E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9996 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 16 0.000065372 0.001880191 0.000872080 2 8 0.000206560 -0.001655053 -0.001235918 3 8 -0.000178209 -0.000407822 0.000258052 4 6 -0.000089087 -0.000138396 0.000194345 5 6 -0.000258277 0.000421787 0.000425091 6 6 0.000244472 -0.000699412 -0.000261992 7 6 -0.000042808 0.000263893 0.000083017 8 6 -0.000025419 -0.000316133 -0.000132573 9 1 0.000041150 -0.000030086 0.000017132 10 1 -0.000039515 0.000890627 -0.000067073 11 1 0.000003236 0.000019614 0.000035302 12 1 -0.000002318 -0.000023095 0.000011937 13 6 0.000103487 0.000000483 -0.000147392 14 6 -0.000069062 0.000016863 0.000025272 15 1 0.000022894 0.000031123 0.000000915 16 6 -0.000071980 -0.000342399 -0.000126703 17 1 0.000071175 0.000044680 0.000058289 18 1 0.000014684 0.000030071 -0.000012664 19 1 0.000003644 0.000013064 0.000002885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001880191 RMS 0.000442734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001756354 RMS 0.000240764 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02092 0.00019 0.00081 0.00130 0.00255 Eigenvalues --- 0.00477 0.00632 0.00898 0.01298 0.01646 Eigenvalues --- 0.01796 0.01825 0.01926 0.02115 0.02414 Eigenvalues --- 0.02477 0.02625 0.03226 0.04628 0.04746 Eigenvalues --- 0.08290 0.08580 0.08654 0.10382 0.10836 Eigenvalues --- 0.10918 0.11142 0.11340 0.11560 0.11800 Eigenvalues --- 0.14010 0.14964 0.18055 0.26068 0.26774 Eigenvalues --- 0.26998 0.27038 0.27488 0.27790 0.27929 Eigenvalues --- 0.28424 0.31931 0.33317 0.35960 0.42135 Eigenvalues --- 0.46761 0.51671 0.53030 0.63835 0.76304 Eigenvalues --- 0.78285 Eigenvectors required to have negative eigenvalues: D9 D12 D34 D35 A9 1 -0.31233 -0.30787 0.27548 0.27072 -0.24662 R3 A13 A14 A2 A8 1 0.23080 -0.22485 0.21486 -0.21423 0.21129 RFO step: Lambda0=2.640486677D-09 Lambda=-2.86363649D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.06400465 RMS(Int)= 0.00221986 Iteration 2 RMS(Cart)= 0.00228920 RMS(Int)= 0.00073465 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00073464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66135 -0.00176 0.00000 -0.00113 -0.00032 2.66103 R2 2.65529 0.00039 0.00000 0.00158 0.00232 2.65761 R3 6.92216 -0.00022 0.00000 -0.15986 -0.15942 6.76273 R4 7.64904 0.00011 0.00000 0.19025 0.18960 7.83865 R5 2.54484 -0.00032 0.00000 -0.00050 -0.00057 2.54428 R6 2.75698 0.00005 0.00000 0.00051 0.00064 2.75762 R7 2.05755 -0.00003 0.00000 -0.00008 -0.00008 2.05747 R8 2.78237 0.00092 0.00000 0.00065 -0.00026 2.78210 R9 2.06241 0.00009 0.00000 0.00068 0.00068 2.06309 R10 2.81004 0.00005 0.00000 0.00025 0.00015 2.81019 R11 2.53796 0.00014 0.00000 -0.00016 -0.00016 2.53780 R12 2.54572 -0.00024 0.00000 -0.00065 -0.00046 2.54526 R13 2.05945 -0.00003 0.00000 -0.00006 -0.00006 2.05939 R14 2.78490 0.00000 0.00000 0.00000 0.00006 2.78496 R15 2.05728 -0.00003 0.00000 0.00005 0.00005 2.05732 R16 2.53800 -0.00007 0.00000 -0.00025 -0.00025 2.53775 R17 2.04205 -0.00003 0.00000 -0.00013 -0.00013 2.04192 R18 2.04006 0.00000 0.00000 0.00013 0.00013 2.04020 R19 2.04146 0.00004 0.00000 0.00046 0.00046 2.04192 R20 2.04230 -0.00002 0.00000 -0.00025 -0.00025 2.04205 A1 2.41409 -0.00005 0.00000 -0.00357 -0.00066 2.41343 A2 1.59320 0.00032 0.00000 0.06971 0.07054 1.66374 A3 1.25009 -0.00003 0.00000 -0.08551 -0.08528 1.16480 A4 2.10472 -0.00003 0.00000 -0.00001 -0.00029 2.10444 A5 2.12949 0.00001 0.00000 0.00021 0.00035 2.12984 A6 2.04897 0.00002 0.00000 -0.00020 -0.00006 2.04890 A7 2.13297 0.00012 0.00000 0.09253 0.09232 2.22529 A8 1.61441 -0.00022 0.00000 -0.03896 -0.04010 1.57431 A9 0.92582 0.00028 0.00000 -0.05457 -0.05189 0.87393 A10 2.12986 -0.00004 0.00000 -0.00101 -0.00081 2.12905 A11 2.12838 -0.00042 0.00000 0.00024 0.00263 2.13101 A12 2.02489 0.00047 0.00000 0.00076 -0.00182 2.02307 A13 1.80339 -0.00008 0.00000 0.01981 0.01836 1.82176 A14 1.84283 0.00017 0.00000 0.02034 0.02095 1.86378 A15 1.08605 -0.00004 0.00000 -0.03972 -0.03955 1.04650 A16 2.04141 -0.00014 0.00000 -0.00065 -0.00040 2.04101 A17 2.09828 0.00016 0.00000 0.00060 -0.00014 2.09813 A18 2.14339 -0.00002 0.00000 0.00002 0.00051 2.14389 A19 2.12275 -0.00006 0.00000 0.00057 0.00060 2.12335 A20 2.12917 0.00010 0.00000 -0.00057 -0.00062 2.12855 A21 2.03122 -0.00003 0.00000 -0.00001 0.00002 2.03124 A22 2.10583 0.00015 0.00000 0.00022 0.00024 2.10607 A23 2.04747 -0.00007 0.00000 -0.00033 -0.00033 2.04714 A24 2.12988 -0.00008 0.00000 0.00010 0.00010 2.12997 A25 2.03953 -0.00004 0.00000 -0.00102 -0.00132 2.03820 A26 2.14216 0.00000 0.00000 -0.00017 -0.00002 2.14214 A27 2.10140 0.00004 0.00000 0.00118 0.00132 2.10272 A28 2.15810 -0.00001 0.00000 0.00037 0.00037 2.15847 A29 2.15426 -0.00001 0.00000 -0.00023 -0.00023 2.15403 A30 1.97081 0.00002 0.00000 -0.00013 -0.00013 1.97068 A31 2.15508 -0.00003 0.00000 -0.00102 -0.00102 2.15405 A32 2.15961 -0.00001 0.00000 0.00052 0.00052 2.16013 A33 1.96848 0.00004 0.00000 0.00046 0.00046 1.96894 D1 1.65335 0.00011 0.00000 0.07463 0.07553 1.72889 D2 -1.43538 -0.00005 0.00000 0.01312 0.01359 -1.42179 D3 1.72166 -0.00020 0.00000 -0.03870 -0.03826 1.68339 D4 -0.56327 -0.00003 0.00000 -0.05928 -0.05885 -0.62211 D5 -2.67696 -0.00071 0.00000 -0.11547 -0.11874 -2.79570 D6 0.18666 0.00003 0.00000 -0.04066 -0.03966 0.14700 D7 -1.96633 0.00016 0.00000 -0.05913 -0.05897 -2.02530 D8 2.23532 0.00025 0.00000 -0.04906 -0.04867 2.18665 D9 -2.03435 0.00024 0.00000 -0.02937 -0.02996 -2.06431 D10 0.00874 -0.00002 0.00000 0.00345 0.00345 0.01219 D11 3.13867 0.00001 0.00000 0.00285 0.00286 3.14153 D12 1.10913 0.00022 0.00000 -0.02976 -0.03023 1.07890 D13 -3.13097 -0.00004 0.00000 0.00306 0.00318 -3.12778 D14 -0.00104 -0.00002 0.00000 0.00246 0.00260 0.00156 D15 0.06081 0.00004 0.00000 0.00468 0.00466 0.06548 D16 -3.08096 0.00001 0.00000 0.00412 0.00415 -3.07681 D17 -3.08258 0.00006 0.00000 0.00505 0.00492 -3.07766 D18 0.05883 0.00003 0.00000 0.00449 0.00441 0.06324 D19 0.13335 -0.00014 0.00000 0.03476 0.03344 0.16679 D20 2.14899 -0.00006 0.00000 0.07286 0.07193 2.22093 D21 -1.00817 -0.00005 0.00000 0.07019 0.06952 -0.93865 D22 -2.15382 -0.00009 0.00000 -0.05341 -0.05387 -2.20769 D23 -0.13818 -0.00001 0.00000 -0.01530 -0.01537 -0.15355 D24 2.98784 0.00000 0.00000 -0.01798 -0.01779 2.97005 D25 0.99878 -0.00011 0.00000 -0.05284 -0.05334 0.94544 D26 3.01443 -0.00003 0.00000 -0.01473 -0.01485 2.99958 D27 -0.14274 -0.00002 0.00000 -0.01741 -0.01726 -0.16000 D28 2.18931 -0.00004 0.00000 0.05707 0.05647 2.24578 D29 -0.93699 -0.00004 0.00000 0.05852 0.05802 -0.87897 D30 0.19561 0.00003 0.00000 0.01890 0.01899 0.21461 D31 -2.93068 0.00003 0.00000 0.02035 0.02054 -2.91014 D32 -2.92997 0.00001 0.00000 0.02164 0.02148 -2.90849 D33 0.22692 0.00001 0.00000 0.02309 0.02303 0.24995 D34 -1.55423 0.00009 0.00000 -0.00409 -0.00342 -1.55765 D35 1.59382 0.00014 0.00000 0.00222 0.00289 1.59671 D36 0.01127 -0.00013 0.00000 -0.00244 -0.00291 0.00836 D37 -3.12386 -0.00007 0.00000 0.00387 0.00340 -3.12046 D38 3.13635 -0.00011 0.00000 -0.00528 -0.00548 3.13087 D39 0.00121 -0.00006 0.00000 0.00103 0.00083 0.00204 D40 3.13962 -0.00003 0.00000 -0.00093 -0.00094 3.13868 D41 -0.00178 0.00001 0.00000 -0.00034 -0.00040 -0.00218 D42 0.00847 -0.00001 0.00000 0.00000 0.00007 0.00855 D43 -3.13293 0.00002 0.00000 0.00059 0.00061 -3.13232 D44 -0.13772 -0.00004 0.00000 -0.01192 -0.01200 -0.14972 D45 2.98895 -0.00004 0.00000 -0.01335 -0.01352 2.97543 D46 3.01380 -0.00003 0.00000 -0.01105 -0.01104 3.00276 D47 -0.14271 -0.00003 0.00000 -0.01247 -0.01256 -0.15527 D48 0.00873 -0.00001 0.00000 -0.00067 -0.00072 0.00801 D49 -3.13805 0.00000 0.00000 0.00015 0.00010 -3.13795 D50 -3.11704 -0.00001 0.00000 0.00085 0.00091 -3.11613 D51 0.01937 0.00000 0.00000 0.00167 0.00173 0.02109 Item Value Threshold Converged? Maximum Force 0.001756 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.233012 0.001800 NO RMS Displacement 0.063843 0.001200 NO Predicted change in Energy=-1.354393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.788256 -0.536699 0.858226 2 8 0 -2.563565 0.395551 1.889403 3 8 0 -2.814701 -1.933050 0.692940 4 6 0 1.304536 2.076872 0.247167 5 6 0 0.837896 1.062202 0.999107 6 6 0 1.016540 -0.345489 0.606760 7 6 0 2.121915 0.553806 -1.473546 8 6 0 2.000186 1.811783 -1.007931 9 1 0 1.183917 3.117739 0.542903 10 1 0 0.314175 1.231952 1.941868 11 1 0 2.635679 0.337721 -2.410020 12 1 0 2.409434 2.667509 -1.542246 13 6 0 1.557244 -0.602100 -0.754569 14 6 0 1.526706 -1.814411 -1.331465 15 1 0 1.104800 -2.691099 -0.861388 16 6 0 0.716268 -1.330615 1.468654 17 1 0 0.332082 -1.154680 2.463143 18 1 0 0.842801 -2.380887 1.248134 19 1 0 1.918816 -2.013742 -2.317421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408156 0.000000 3 O 1.406348 2.630014 0.000000 4 C 4.894395 4.526145 5.765961 0.000000 5 C 3.965515 3.578685 4.733575 1.346374 0.000000 6 C 3.817888 3.874463 4.148033 2.465782 1.472224 7 C 5.544019 5.769592 5.937027 2.438994 2.832169 8 C 5.650406 5.588209 6.332446 1.459271 2.437415 9 H 5.406710 4.823587 6.443751 1.088767 2.133796 10 H 3.731955 2.997284 4.622437 2.136987 1.091740 11 H 6.392583 6.746890 6.670187 3.443433 3.921613 12 H 6.560885 6.455132 7.311141 2.184411 3.391934 13 C 4.635597 4.996696 4.793810 2.871276 2.522448 14 C 5.004618 5.655815 4.791671 4.205177 3.765757 15 H 4.770157 5.527310 4.284047 4.899218 4.197612 16 C 3.644807 3.730145 3.665024 3.667295 2.441483 17 H 3.562887 3.334241 3.693469 4.037220 2.704406 18 H 4.091165 4.441076 3.726408 4.592031 3.452086 19 H 5.867105 6.602560 5.610255 4.866988 4.650718 6 7 8 9 10 6 C 0.000000 7 C 2.521558 0.000000 8 C 2.868555 1.346893 0.000000 9 H 3.467859 3.394062 2.185613 0.000000 10 H 2.182694 3.923373 3.446760 2.503946 0.000000 11 H 3.491325 1.089785 2.131329 4.307652 5.012780 12 H 3.954306 2.134275 1.088689 2.460171 4.311610 13 C 1.487087 1.473736 2.467229 3.957273 3.489949 14 C 2.484898 2.445998 3.671258 5.287425 4.633063 15 H 2.768597 3.455237 4.593379 5.976696 4.886068 16 C 1.342944 3.766089 4.201974 4.567665 2.636733 17 H 2.137623 4.649725 4.861155 4.760936 2.442962 18 H 2.141119 4.201916 4.899780 5.554151 3.716628 19 H 3.485398 2.710291 4.044258 5.920610 5.590255 11 12 13 14 15 11 H 0.000000 12 H 2.496424 0.000000 13 C 2.187876 3.469439 0.000000 14 C 2.650428 4.572881 1.342922 0.000000 15 H 3.730362 5.557006 2.140101 1.080537 0.000000 16 C 4.638060 5.283685 2.486101 2.954918 2.725981 17 H 5.592990 5.913346 3.487125 4.032546 3.743018 18 H 4.897686 5.977195 2.772243 2.728178 2.148245 19 H 2.460050 4.770295 2.136814 1.079625 1.800407 16 17 18 19 16 C 0.000000 17 H 1.080537 0.000000 18 H 1.080607 1.800185 0.000000 19 H 4.030775 5.109746 3.742430 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 16 0 2.685313 -0.186450 -0.590521 2 8 0 2.628089 -1.373116 0.165422 3 8 0 3.014135 1.167049 -0.396275 4 6 0 -1.868529 -1.870458 0.027333 5 6 0 -0.904163 -1.240722 0.724579 6 6 0 -0.839947 0.227272 0.815768 7 6 0 -2.840929 0.238273 -0.718574 8 6 0 -2.888761 -1.107330 -0.684168 9 1 0 -1.924087 -2.956284 -0.030198 10 1 0 -0.129036 -1.786730 1.265828 11 1 0 -3.592652 0.824014 -1.247206 12 1 0 -3.678476 -1.670006 -1.179134 13 6 0 -1.764695 0.997683 -0.057579 14 6 0 -1.635443 2.317975 -0.266296 15 1 0 -0.853121 2.920167 0.172904 16 6 0 0.010178 0.814558 1.673602 17 1 0 0.679158 0.263934 2.319232 18 1 0 0.091241 1.884564 1.800990 19 1 0 -2.302096 2.888580 -0.895243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4923335 0.5388364 0.4597022 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 319.3891084610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 -0.017432 -0.002600 0.012424 Ang= -2.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140872772266E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9996 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 16 0.000044304 0.000522996 0.000494802 2 8 0.000127641 -0.001416466 -0.001013208 3 8 -0.000068587 0.000800488 0.000412711 4 6 -0.000016420 0.000061501 0.000003559 5 6 -0.000340484 0.000319947 0.000642205 6 6 0.000309926 -0.000918637 -0.000291323 7 6 -0.000013841 -0.000027002 -0.000045022 8 6 -0.000042842 0.000002138 0.000039951 9 1 0.000016404 -0.000035998 -0.000004331 10 1 -0.000079681 0.001025647 -0.000083041 11 1 -0.000002903 0.000027771 0.000035225 12 1 -0.000005029 -0.000025790 0.000007387 13 6 0.000010138 0.000023683 -0.000130966 14 6 -0.000037612 -0.000011979 0.000027038 15 1 0.000029245 0.000040674 0.000001500 16 6 0.000027460 -0.000488311 -0.000149751 17 1 0.000003389 0.000053183 0.000058686 18 1 0.000038947 0.000029571 -0.000014215 19 1 -0.000000056 0.000016583 0.000008793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416466 RMS 0.000360662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001384830 RMS 0.000241069 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02083 0.00022 0.00087 0.00129 0.00252 Eigenvalues --- 0.00475 0.00630 0.00898 0.01297 0.01645 Eigenvalues --- 0.01787 0.01823 0.01925 0.02114 0.02409 Eigenvalues --- 0.02474 0.02621 0.03225 0.04602 0.04719 Eigenvalues --- 0.08147 0.08577 0.08652 0.10117 0.10783 Eigenvalues --- 0.10849 0.11137 0.11320 0.11557 0.11739 Eigenvalues --- 0.13867 0.14917 0.18044 0.26040 0.26772 Eigenvalues --- 0.26998 0.27037 0.27463 0.27790 0.27927 Eigenvalues --- 0.28419 0.31919 0.33173 0.35920 0.41972 Eigenvalues --- 0.46653 0.51541 0.53001 0.63820 0.76291 Eigenvalues --- 0.78278 Eigenvectors required to have negative eigenvalues: D9 D12 D34 D35 A9 1 -0.31964 -0.31437 0.27362 0.26878 -0.24568 R3 A2 A13 A14 A8 1 0.23296 -0.22194 -0.22134 0.20952 0.20908 RFO step: Lambda0=6.965791423D-08 Lambda=-2.16192933D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.05254916 RMS(Int)= 0.00205272 Iteration 2 RMS(Cart)= 0.00214345 RMS(Int)= 0.00074146 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00074144 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66103 -0.00138 0.00000 -0.00043 0.00053 2.66156 R2 2.65761 -0.00069 0.00000 -0.00014 0.00077 2.65838 R3 6.76273 -0.00015 0.00000 -0.18983 -0.18922 6.57352 R4 7.83865 -0.00001 0.00000 0.18663 0.18578 8.02443 R5 2.54428 -0.00007 0.00000 0.00040 0.00036 2.54464 R6 2.75762 -0.00001 0.00000 0.00116 0.00140 2.75902 R7 2.05747 -0.00004 0.00000 -0.00012 -0.00012 2.05735 R8 2.78210 0.00113 0.00000 0.00014 -0.00093 2.78117 R9 2.06309 0.00013 0.00000 0.00089 0.00089 2.06398 R10 2.81019 0.00002 0.00000 -0.00062 -0.00082 2.80936 R11 2.53780 0.00021 0.00000 -0.00014 -0.00014 2.53766 R12 2.54526 0.00009 0.00000 0.00066 0.00093 2.54619 R13 2.05939 -0.00004 0.00000 -0.00013 -0.00013 2.05926 R14 2.78496 0.00004 0.00000 -0.00039 -0.00035 2.78460 R15 2.05732 -0.00003 0.00000 -0.00004 -0.00004 2.05728 R16 2.53775 -0.00006 0.00000 -0.00020 -0.00020 2.53755 R17 2.04192 -0.00004 0.00000 -0.00016 -0.00016 2.04176 R18 2.04020 -0.00001 0.00000 0.00009 0.00009 2.04028 R19 2.04192 0.00006 0.00000 0.00063 0.00063 2.04255 R20 2.04205 -0.00002 0.00000 -0.00050 -0.00050 2.04155 A1 2.41343 0.00000 0.00000 -0.00172 0.00171 2.41514 A2 1.66374 0.00037 0.00000 0.06515 0.06574 1.72949 A3 1.16480 0.00005 0.00000 -0.07598 -0.07600 1.08880 A4 2.10444 -0.00005 0.00000 0.00010 -0.00022 2.10422 A5 2.12984 0.00003 0.00000 0.00002 0.00018 2.13002 A6 2.04890 0.00003 0.00000 -0.00012 0.00004 2.04894 A7 2.22529 0.00013 0.00000 0.07381 0.07355 2.29884 A8 1.57431 -0.00021 0.00000 -0.01972 -0.02106 1.55325 A9 0.87393 0.00035 0.00000 -0.04823 -0.04567 0.82825 A10 2.12905 -0.00005 0.00000 -0.00375 -0.00379 2.12525 A11 2.13101 -0.00048 0.00000 -0.00191 0.00030 2.13131 A12 2.02307 0.00054 0.00000 0.00561 0.00344 2.02651 A13 1.82176 -0.00022 0.00000 -0.00721 -0.00862 1.81314 A14 1.86378 0.00021 0.00000 0.01023 0.01128 1.87505 A15 1.04650 0.00003 0.00000 0.00140 0.00139 1.04790 A16 2.04101 -0.00013 0.00000 0.00075 0.00112 2.04214 A17 2.09813 0.00018 0.00000 0.00072 -0.00017 2.09796 A18 2.14389 -0.00005 0.00000 -0.00158 -0.00106 2.14283 A19 2.12335 -0.00008 0.00000 0.00091 0.00099 2.12434 A20 2.12855 0.00011 0.00000 -0.00157 -0.00174 2.12680 A21 2.03124 -0.00003 0.00000 0.00063 0.00071 2.03195 A22 2.10607 0.00014 0.00000 0.00031 0.00034 2.10641 A23 2.04714 -0.00006 0.00000 -0.00019 -0.00020 2.04694 A24 2.12997 -0.00008 0.00000 -0.00013 -0.00014 2.12983 A25 2.03820 -0.00003 0.00000 -0.00330 -0.00391 2.03430 A26 2.14214 -0.00001 0.00000 0.00099 0.00130 2.14344 A27 2.10272 0.00004 0.00000 0.00227 0.00257 2.10528 A28 2.15847 -0.00001 0.00000 0.00020 0.00020 2.15867 A29 2.15403 -0.00001 0.00000 -0.00013 -0.00013 2.15390 A30 1.97068 0.00002 0.00000 -0.00007 -0.00007 1.97061 A31 2.15405 -0.00004 0.00000 -0.00166 -0.00167 2.15239 A32 2.16013 -0.00002 0.00000 0.00048 0.00047 2.16061 A33 1.96894 0.00005 0.00000 0.00111 0.00111 1.97004 D1 1.72889 0.00012 0.00000 0.07159 0.07250 1.80138 D2 -1.42179 0.00000 0.00000 0.01978 0.02037 -1.40141 D3 1.68339 -0.00021 0.00000 -0.05010 -0.04974 1.63365 D4 -0.62211 -0.00001 0.00000 -0.07576 -0.07618 -0.69829 D5 -2.79570 -0.00078 0.00000 -0.13131 -0.13396 -2.92965 D6 0.14700 0.00003 0.00000 -0.04968 -0.04894 0.09806 D7 -2.02530 0.00018 0.00000 -0.05196 -0.05137 -2.07667 D8 2.18665 0.00035 0.00000 -0.04512 -0.04467 2.14198 D9 -2.06431 0.00024 0.00000 -0.04316 -0.04352 -2.10783 D10 0.01219 -0.00003 0.00000 0.00282 0.00273 0.01492 D11 3.14153 0.00001 0.00000 -0.00177 -0.00185 3.13969 D12 1.07890 0.00021 0.00000 -0.04228 -0.04253 1.03638 D13 -3.12778 -0.00005 0.00000 0.00369 0.00373 -3.12406 D14 0.00156 -0.00002 0.00000 -0.00089 -0.00085 0.00071 D15 0.06548 0.00006 0.00000 0.01219 0.01219 0.07767 D16 -3.07681 0.00001 0.00000 0.01143 0.01149 -3.06531 D17 -3.07766 0.00008 0.00000 0.01135 0.01124 -3.06642 D18 0.06324 0.00003 0.00000 0.01060 0.01054 0.07378 D19 0.16679 -0.00012 0.00000 0.04083 0.03923 0.20602 D20 2.22093 -0.00008 0.00000 0.04895 0.04785 2.26878 D21 -0.93865 -0.00004 0.00000 0.04298 0.04214 -0.89651 D22 -2.20769 -0.00008 0.00000 -0.03839 -0.03894 -2.24663 D23 -0.15355 -0.00003 0.00000 -0.03026 -0.03032 -0.18387 D24 2.97005 0.00000 0.00000 -0.03624 -0.03603 2.93403 D25 0.94544 -0.00010 0.00000 -0.03402 -0.03461 0.91083 D26 2.99958 -0.00006 0.00000 -0.02590 -0.02599 2.97359 D27 -0.16000 -0.00003 0.00000 -0.03187 -0.03169 -0.19169 D28 2.24578 -0.00014 0.00000 0.04067 0.03999 2.28577 D29 -0.87897 -0.00015 0.00000 0.04325 0.04268 -0.83629 D30 0.21461 0.00006 0.00000 0.04202 0.04216 0.25677 D31 -2.91014 0.00005 0.00000 0.04460 0.04485 -2.86529 D32 -2.90849 0.00002 0.00000 0.04814 0.04801 -2.86047 D33 0.24995 0.00001 0.00000 0.05072 0.05070 0.30065 D34 -1.55765 0.00022 0.00000 0.00981 0.01060 -1.54705 D35 1.59671 0.00025 0.00000 0.01673 0.01752 1.61423 D36 0.00836 -0.00015 0.00000 0.00088 0.00034 0.00870 D37 -3.12046 -0.00012 0.00000 0.00780 0.00726 -3.11320 D38 3.13087 -0.00011 0.00000 -0.00543 -0.00568 3.12518 D39 0.00204 -0.00008 0.00000 0.00149 0.00124 0.00328 D40 3.13868 -0.00005 0.00000 -0.00134 -0.00132 3.13736 D41 -0.00218 0.00001 0.00000 -0.00055 -0.00059 -0.00277 D42 0.00855 -0.00002 0.00000 0.00203 0.00213 0.01068 D43 -3.13232 0.00003 0.00000 0.00282 0.00286 -3.12945 D44 -0.14972 -0.00006 0.00000 -0.02905 -0.02908 -0.17880 D45 2.97543 -0.00006 0.00000 -0.03158 -0.03172 2.94372 D46 3.00276 -0.00004 0.00000 -0.02585 -0.02580 2.97696 D47 -0.15527 -0.00003 0.00000 -0.02837 -0.02844 -0.18371 D48 0.00801 -0.00001 0.00000 0.00105 0.00098 0.00899 D49 -3.13795 0.00000 0.00000 0.00071 0.00065 -3.13730 D50 -3.11613 -0.00002 0.00000 0.00377 0.00384 -3.11229 D51 0.02109 0.00000 0.00000 0.00344 0.00350 0.02459 Item Value Threshold Converged? Maximum Force 0.001385 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.228338 0.001800 NO RMS Displacement 0.052483 0.001200 NO Predicted change in Energy=-1.131728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.782077 -0.585044 0.905793 2 8 0 -2.442734 0.300458 1.947153 3 8 0 -2.913916 -1.971158 0.705128 4 6 0 1.298440 2.087662 0.227613 5 6 0 0.803761 1.079313 0.970417 6 6 0 1.000732 -0.329655 0.593573 7 6 0 2.164598 0.550728 -1.458409 8 6 0 2.039131 1.811459 -0.999872 9 1 0 1.169164 3.130938 0.510698 10 1 0 0.247609 1.256770 1.893526 11 1 0 2.710278 0.325974 -2.374487 12 1 0 2.477701 2.661358 -1.519989 13 6 0 1.556642 -0.595198 -0.759417 14 6 0 1.499623 -1.802027 -1.345478 15 1 0 1.042460 -2.668462 -0.889764 16 6 0 0.708816 -1.309110 1.464638 17 1 0 0.318255 -1.125494 2.455610 18 1 0 0.854557 -2.359572 1.258664 19 1 0 1.903433 -2.006578 -2.325676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408438 0.000000 3 O 1.406755 2.631516 0.000000 4 C 4.924825 4.488574 5.869070 0.000000 5 C 3.953794 3.478557 4.816313 1.346563 0.000000 6 C 3.804254 3.753222 4.246345 2.462920 1.471733 7 C 5.599020 5.734806 6.068946 2.440300 2.833809 8 C 5.711290 5.572719 6.461261 1.460010 2.438076 9 H 5.438467 4.808412 6.537639 1.088704 2.134017 10 H 3.680610 2.855758 4.671943 2.137731 1.092212 11 H 6.461900 6.725381 6.811196 3.444960 3.923099 12 H 6.639940 6.465725 7.448549 2.184924 3.392206 13 C 4.647312 4.911489 4.901433 2.870302 2.522527 14 C 4.988208 5.550139 4.869591 4.200567 3.761610 15 H 4.710811 5.386016 4.322363 4.892317 4.190831 16 C 3.608727 3.571526 3.760232 3.662779 2.440867 17 H 3.508002 3.148798 3.771771 4.031018 2.702349 18 H 4.061843 4.292075 3.828662 4.586719 3.451318 19 H 5.866613 6.516797 5.691561 4.862931 4.647174 6 7 8 9 10 6 C 0.000000 7 C 2.517993 0.000000 8 C 2.863863 1.347383 0.000000 9 H 3.465680 3.394960 2.186250 0.000000 10 H 2.184906 3.925406 3.448040 2.504792 0.000000 11 H 3.487373 1.089715 2.132292 4.308961 5.014683 12 H 3.949017 2.134615 1.088665 2.460988 4.312569 13 C 1.486651 1.473549 2.466296 3.955682 3.490195 14 C 2.485295 2.447530 3.669850 5.280979 4.627626 15 H 2.769846 3.456260 4.590770 5.967444 4.877083 16 C 1.342871 3.757992 4.193030 4.564642 2.642045 17 H 2.136894 4.640932 4.850512 4.756464 2.448697 18 H 2.141093 4.191484 4.888937 5.550147 3.721474 19 H 3.485535 2.712964 4.043956 5.914240 5.585057 11 12 13 14 15 11 H 0.000000 12 H 2.497654 0.000000 13 C 2.188123 3.468714 0.000000 14 C 2.655736 4.572625 1.342816 0.000000 15 H 3.735326 5.555545 2.140046 1.080454 0.000000 16 C 4.627983 5.272719 2.484934 2.960590 2.739044 17 H 5.581968 5.899902 3.485859 4.037523 3.754564 18 H 4.884223 5.963660 2.771027 2.740168 2.178638 19 H 2.468640 4.771640 2.136685 1.079672 1.800335 16 17 18 19 16 C 0.000000 17 H 1.080869 0.000000 18 H 1.080341 1.800902 0.000000 19 H 4.034854 5.113686 3.751297 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 16 0 2.695965 -0.200229 -0.579598 2 8 0 2.540566 -1.350392 0.218320 3 8 0 3.127709 1.130626 -0.433365 4 6 0 -1.912661 -1.850184 -0.039122 5 6 0 -0.910907 -1.262849 0.642611 6 6 0 -0.829222 0.198819 0.793778 7 6 0 -2.879903 0.301399 -0.663781 8 6 0 -2.951876 -1.044029 -0.672980 9 1 0 -1.986224 -2.931693 -0.140129 10 1 0 -0.121609 -1.841147 1.127901 11 1 0 -3.643954 0.919196 -1.134982 12 1 0 -3.775207 -1.574975 -1.147759 13 6 0 -1.756003 1.015833 -0.033082 14 6 0 -1.586592 2.333388 -0.229304 15 1 0 -0.766556 2.900622 0.186830 16 6 0 0.034117 0.740362 1.668237 17 1 0 0.701352 0.154243 2.284305 18 1 0 0.124355 1.802455 1.844169 19 1 0 -2.255522 2.936637 -0.824549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5275211 0.5332166 0.4557919 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 319.5028972431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.010283 -0.000551 0.007554 Ang= -1.46 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) = -0.141932743018E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9996 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 16 0.000023367 0.000188724 0.000525085 2 8 -0.000066288 -0.001523874 -0.001163555 3 8 0.000162011 0.001355842 0.000575026 4 6 0.000118052 -0.000027414 -0.000186046 5 6 0.000050052 0.001102624 0.000286526 6 6 0.000047885 -0.001696971 0.000396063 7 6 -0.000079977 0.000639496 -0.000089684 8 6 -0.000173512 -0.000401434 0.000062224 9 1 0.000026499 -0.000065549 -0.000059597 10 1 -0.000226992 0.000679927 -0.000219228 11 1 -0.000009834 0.000064174 0.000091234 12 1 -0.000006526 -0.000051167 0.000039766 13 6 0.000069224 0.000086968 -0.000374438 14 6 -0.000054229 0.000081415 0.000175735 15 1 0.000060429 0.000080371 0.000008390 16 6 0.000214986 -0.000623275 -0.000073079 17 1 -0.000169863 0.000046448 0.000017952 18 1 0.000017424 0.000018299 -0.000042582 19 1 -0.000002709 0.000045397 0.000030209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696971 RMS 0.000467577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562681 RMS 0.000297216 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02076 0.00030 0.00086 0.00131 0.00250 Eigenvalues --- 0.00471 0.00630 0.00898 0.01296 0.01644 Eigenvalues --- 0.01776 0.01821 0.01925 0.02114 0.02404 Eigenvalues --- 0.02470 0.02616 0.03225 0.04562 0.04702 Eigenvalues --- 0.08010 0.08574 0.08649 0.09849 0.10754 Eigenvalues --- 0.10835 0.11134 0.11311 0.11555 0.11728 Eigenvalues --- 0.13759 0.14869 0.18036 0.26018 0.26771 Eigenvalues --- 0.26998 0.27037 0.27438 0.27789 0.27926 Eigenvalues --- 0.28414 0.31902 0.33048 0.35887 0.41714 Eigenvalues --- 0.46519 0.51416 0.52946 0.63797 0.76281 Eigenvalues --- 0.78267 Eigenvectors required to have negative eigenvalues: D9 D12 D34 D35 A9 1 0.32920 0.32272 -0.27043 -0.26582 0.24745 A2 R3 A13 A8 A14 1 0.22753 -0.22331 0.21819 -0.20557 -0.20487 RFO step: Lambda0=1.076881719D-06 Lambda=-1.57092462D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.04764072 RMS(Int)= 0.00381544 Iteration 2 RMS(Cart)= 0.00394202 RMS(Int)= 0.00073639 Iteration 3 RMS(Cart)= 0.00001202 RMS(Int)= 0.00073633 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66156 -0.00156 0.00000 -0.00053 0.00047 2.66203 R2 2.65838 -0.00112 0.00000 -0.00336 -0.00233 2.65606 R3 6.57352 -0.00003 0.00000 -0.22831 -0.22742 6.34610 R4 8.02443 -0.00018 0.00000 0.13602 0.13494 8.15937 R5 2.54464 -0.00012 0.00000 -0.00052 -0.00054 2.54409 R6 2.75902 -0.00032 0.00000 0.00015 0.00034 2.75936 R7 2.05735 -0.00008 0.00000 -0.00036 -0.00036 2.05700 R8 2.78117 0.00133 0.00000 0.00311 0.00209 2.78326 R9 2.06398 0.00004 0.00000 0.00079 0.00079 2.06477 R10 2.80936 0.00019 0.00000 0.00109 0.00094 2.81030 R11 2.53766 0.00033 0.00000 -0.00050 -0.00050 2.53716 R12 2.54619 -0.00045 0.00000 -0.00077 -0.00056 2.54562 R13 2.05926 -0.00009 0.00000 -0.00043 -0.00043 2.05883 R14 2.78460 0.00027 0.00000 0.00039 0.00041 2.78502 R15 2.05728 -0.00006 0.00000 -0.00005 -0.00005 2.05723 R16 2.53755 -0.00028 0.00000 -0.00059 -0.00059 2.53696 R17 2.04176 -0.00009 0.00000 -0.00055 -0.00055 2.04121 R18 2.04028 -0.00004 0.00000 -0.00001 -0.00001 2.04027 R19 2.04255 0.00009 0.00000 0.00103 0.00103 2.04358 R20 2.04155 -0.00001 0.00000 -0.00043 -0.00043 2.04112 A1 2.41514 0.00005 0.00000 -0.00267 0.00105 2.41619 A2 1.72949 0.00046 0.00000 0.07426 0.07539 1.80488 A3 1.08880 0.00007 0.00000 -0.07331 -0.07310 1.01570 A4 2.10422 -0.00001 0.00000 -0.00036 -0.00057 2.10365 A5 2.13002 0.00005 0.00000 0.00054 0.00065 2.13067 A6 2.04894 -0.00004 0.00000 -0.00018 -0.00008 2.04887 A7 2.29884 0.00014 0.00000 0.06680 0.06623 2.36508 A8 1.55325 -0.00030 0.00000 -0.02494 -0.02571 1.52754 A9 0.82825 0.00024 0.00000 -0.04359 -0.04133 0.78692 A10 2.12525 0.00012 0.00000 0.00010 0.00002 2.12527 A11 2.13131 -0.00032 0.00000 0.00152 0.00362 2.13492 A12 2.02651 0.00020 0.00000 -0.00155 -0.00358 2.02294 A13 1.81314 -0.00024 0.00000 -0.00393 -0.00521 1.80793 A14 1.87505 0.00039 0.00000 0.02448 0.02529 1.90034 A15 1.04790 0.00004 0.00000 -0.01874 -0.01871 1.02918 A16 2.04214 -0.00055 0.00000 -0.00374 -0.00321 2.03892 A17 2.09796 0.00040 0.00000 0.00127 0.00022 2.09818 A18 2.14283 0.00015 0.00000 0.00242 0.00295 2.14579 A19 2.12434 -0.00013 0.00000 0.00057 0.00063 2.12497 A20 2.12680 0.00015 0.00000 -0.00074 -0.00086 2.12595 A21 2.03195 -0.00002 0.00000 0.00018 0.00024 2.03219 A22 2.10641 0.00019 0.00000 0.00017 0.00023 2.10664 A23 2.04694 -0.00009 0.00000 -0.00026 -0.00029 2.04665 A24 2.12983 -0.00009 0.00000 0.00009 0.00006 2.12989 A25 2.03430 0.00008 0.00000 -0.00029 -0.00072 2.03358 A26 2.14344 -0.00015 0.00000 -0.00149 -0.00127 2.14216 A27 2.10528 0.00008 0.00000 0.00173 0.00193 2.10722 A28 2.15867 -0.00002 0.00000 0.00018 0.00018 2.15885 A29 2.15390 -0.00003 0.00000 -0.00045 -0.00045 2.15345 A30 1.97061 0.00005 0.00000 0.00028 0.00027 1.97088 A31 2.15239 -0.00002 0.00000 -0.00223 -0.00223 2.15015 A32 2.16061 -0.00004 0.00000 0.00019 0.00019 2.16080 A33 1.97004 0.00006 0.00000 0.00204 0.00204 1.97208 D1 1.80138 0.00016 0.00000 0.06234 0.06365 1.86504 D2 -1.40141 0.00006 0.00000 0.02849 0.02919 -1.37222 D3 1.63365 -0.00021 0.00000 -0.03222 -0.03209 1.60156 D4 -0.69829 -0.00014 0.00000 -0.05719 -0.05750 -0.75580 D5 -2.92965 -0.00064 0.00000 -0.11618 -0.11862 -3.04828 D6 0.09806 -0.00012 0.00000 -0.02124 -0.02032 0.07774 D7 -2.07667 0.00045 0.00000 -0.02736 -0.02687 -2.10354 D8 2.14198 0.00046 0.00000 -0.01739 -0.01675 2.12523 D9 -2.10783 0.00022 0.00000 -0.03425 -0.03476 -2.14259 D10 0.01492 0.00001 0.00000 0.00500 0.00502 0.01994 D11 3.13969 0.00009 0.00000 0.01035 0.01024 -3.13326 D12 1.03638 0.00017 0.00000 -0.03570 -0.03609 1.00029 D13 -3.12406 -0.00004 0.00000 0.00355 0.00369 -3.12037 D14 0.00071 0.00003 0.00000 0.00890 0.00891 0.00962 D15 0.07767 0.00007 0.00000 0.00591 0.00586 0.08353 D16 -3.06531 0.00000 0.00000 0.00567 0.00570 -3.05962 D17 -3.06642 0.00012 0.00000 0.00729 0.00713 -3.05929 D18 0.07378 0.00006 0.00000 0.00706 0.00697 0.08075 D19 0.20602 -0.00007 0.00000 0.02360 0.02208 0.22809 D20 2.26878 -0.00005 0.00000 0.04938 0.04825 2.31703 D21 -0.89651 0.00002 0.00000 0.04739 0.04650 -0.85001 D22 -2.24663 -0.00006 0.00000 -0.04498 -0.04545 -2.29208 D23 -0.18387 -0.00004 0.00000 -0.01920 -0.01928 -0.20315 D24 2.93403 0.00003 0.00000 -0.02120 -0.02103 2.91300 D25 0.91083 -0.00013 0.00000 -0.05005 -0.05042 0.86042 D26 2.97359 -0.00011 0.00000 -0.02428 -0.02424 2.94935 D27 -0.19169 -0.00004 0.00000 -0.02627 -0.02600 -0.21769 D28 2.28577 -0.00032 0.00000 0.03318 0.03262 2.31840 D29 -0.83629 -0.00031 0.00000 0.03616 0.03571 -0.80058 D30 0.25677 0.00003 0.00000 0.02272 0.02280 0.27956 D31 -2.86529 0.00004 0.00000 0.02570 0.02588 -2.83941 D32 -2.86047 -0.00004 0.00000 0.02479 0.02465 -2.83583 D33 0.30065 -0.00003 0.00000 0.02777 0.02773 0.32838 D34 -1.54705 0.00041 0.00000 0.02106 0.02176 -1.52529 D35 1.61423 0.00033 0.00000 0.02131 0.02201 1.63624 D36 0.00870 -0.00011 0.00000 0.00414 0.00367 0.01237 D37 -3.11320 -0.00020 0.00000 0.00440 0.00392 -3.10928 D38 3.12518 -0.00004 0.00000 0.00194 0.00172 3.12690 D39 0.00328 -0.00013 0.00000 0.00220 0.00197 0.00525 D40 3.13736 -0.00007 0.00000 -0.00042 -0.00040 3.13696 D41 -0.00277 0.00000 0.00000 -0.00017 -0.00023 -0.00300 D42 0.01068 -0.00005 0.00000 -0.00114 -0.00107 0.00961 D43 -3.12945 0.00002 0.00000 -0.00090 -0.00089 -3.13035 D44 -0.17880 -0.00008 0.00000 -0.01363 -0.01365 -0.19245 D45 2.94372 -0.00010 0.00000 -0.01658 -0.01671 2.92701 D46 2.97696 -0.00006 0.00000 -0.01432 -0.01429 2.96267 D47 -0.18371 -0.00008 0.00000 -0.01727 -0.01735 -0.20106 D48 0.00899 -0.00004 0.00000 -0.00313 -0.00319 0.00581 D49 -3.13730 -0.00001 0.00000 -0.00109 -0.00115 -3.13845 D50 -3.11229 -0.00003 0.00000 0.00000 0.00005 -3.11224 D51 0.02459 0.00000 0.00000 0.00203 0.00209 0.02669 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.265551 0.001800 NO RMS Displacement 0.048368 0.001200 NO Predicted change in Energy=-8.823636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.758890 -0.631174 0.953922 2 8 0 -2.302210 0.226394 1.973932 3 8 0 -2.990834 -2.003702 0.759321 4 6 0 1.295247 2.096760 0.213146 5 6 0 0.774315 1.093030 0.943634 6 6 0 0.980664 -0.319108 0.579570 7 6 0 2.196830 0.551181 -1.446283 8 6 0 2.070043 1.812830 -0.991525 9 1 0 1.162234 3.141471 0.488378 10 1 0 0.183754 1.272157 1.845292 11 1 0 2.767192 0.320432 -2.345406 12 1 0 2.532394 2.658361 -1.497923 13 6 0 1.557178 -0.588190 -0.764614 14 6 0 1.487047 -1.790802 -1.357169 15 1 0 1.006850 -2.650476 -0.913181 16 6 0 0.680855 -1.293031 1.453746 17 1 0 0.273845 -1.101266 2.437123 18 1 0 0.835730 -2.344064 1.258848 19 1 0 1.904227 -1.998441 -2.331091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408688 0.000000 3 O 1.405524 2.631124 0.000000 4 C 4.942308 4.420445 5.956726 0.000000 5 C 3.931479 3.358211 4.878531 1.346276 0.000000 6 C 3.771179 3.608197 4.317750 2.463666 1.472839 7 C 5.631884 5.660806 6.189021 2.440363 2.833523 8 C 5.751218 5.516095 6.576005 1.460190 2.437594 9 H 5.461209 4.765178 6.617718 1.088516 2.133975 10 H 3.616126 2.700035 4.689200 2.139927 1.092627 11 H 6.506051 6.660658 6.942319 3.445018 3.922531 12 H 6.695542 6.429746 7.572056 2.184876 3.391505 13 C 4.645822 4.801881 5.001047 2.869421 2.521406 14 C 4.971304 5.433580 4.957447 4.197120 3.757415 15 H 4.663095 5.249923 4.381445 4.887538 4.185172 16 C 3.538322 3.387909 3.803759 3.661592 2.441769 17 H 3.408571 2.934840 3.779887 4.026997 2.701094 18 H 3.993528 4.118892 3.874012 4.585365 3.452064 19 H 5.865611 6.416949 5.788981 4.859493 4.643029 6 7 8 9 10 6 C 0.000000 7 C 2.518044 0.000000 8 C 2.863607 1.347085 0.000000 9 H 3.466539 3.394541 2.186211 0.000000 10 H 2.183859 3.925143 3.449339 2.508580 0.000000 11 H 3.486571 1.089486 2.132197 4.308652 5.014168 12 H 3.948312 2.134356 1.088637 2.460920 4.314482 13 C 1.487147 1.473768 2.465646 3.954281 3.486946 14 C 2.484606 2.448799 3.668752 5.276255 4.619095 15 H 2.768441 3.457001 4.588857 5.961137 4.865563 16 C 1.342608 3.756257 4.189936 4.563822 2.642084 17 H 2.135852 4.637811 4.844987 4.752647 2.447757 18 H 2.140764 4.189603 4.885435 5.548993 3.721027 19 H 3.484979 2.714604 4.043231 5.909201 5.576649 11 12 13 14 15 11 H 0.000000 12 H 2.497853 0.000000 13 C 2.188293 3.468267 0.000000 14 C 2.659453 4.572484 1.342504 0.000000 15 H 3.738497 5.554543 2.139616 1.080164 0.000000 16 C 4.624891 5.268211 2.487140 2.966305 2.747957 17 H 5.577686 5.892403 3.487307 4.042768 3.763228 18 H 4.880648 5.958415 2.774524 2.752064 2.200200 19 H 2.474285 4.772271 2.136142 1.079665 1.800251 16 17 18 19 16 C 0.000000 17 H 1.081416 0.000000 18 H 1.080112 1.802386 0.000000 19 H 4.039707 5.118489 3.761489 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 16 0 2.695539 -0.213534 -0.568982 2 8 0 2.429574 -1.324224 0.255660 3 8 0 3.235736 1.078645 -0.450836 4 6 0 -1.949033 -1.830383 -0.078924 5 6 0 -0.912927 -1.273785 0.576166 6 6 0 -0.808642 0.182886 0.767190 7 6 0 -2.907993 0.349125 -0.613258 8 6 0 -3.001891 -0.994220 -0.648552 9 1 0 -2.041091 -2.907509 -0.206167 10 1 0 -0.105568 -1.870746 1.007030 11 1 0 -3.681236 0.989226 -1.036750 12 1 0 -3.853536 -1.501923 -1.098073 13 6 0 -1.746132 1.031161 -0.015849 14 6 0 -1.550663 2.345903 -0.204420 15 1 0 -0.703072 2.888104 0.188470 16 6 0 0.080330 0.688356 1.637146 17 1 0 0.754813 0.074524 2.218303 18 1 0 0.185939 1.743256 1.843723 19 1 0 -2.225647 2.971987 -0.768418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5703448 0.5312805 0.4541785 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 320.0228005517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.006375 -0.001213 0.007092 Ang= -1.10 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) = -0.142651093752E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9996 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 16 0.000139356 0.001377211 0.000745866 2 8 -0.000356155 -0.001455077 -0.001125405 3 8 0.000158260 0.000247096 0.000395209 4 6 0.000081522 -0.000062524 -0.000211773 5 6 -0.000323021 0.000346258 0.000242534 6 6 0.000378474 -0.000773048 0.000066397 7 6 -0.000042146 0.000192218 -0.000011392 8 6 -0.000032925 -0.000081566 0.000206110 9 1 -0.000026104 -0.000034512 -0.000050193 10 1 -0.000108614 0.000821146 -0.000046626 11 1 -0.000032006 0.000025732 0.000008973 12 1 -0.000023169 -0.000024323 0.000000261 13 6 -0.000164136 0.000122846 0.000010066 14 6 0.000144550 -0.000044650 0.000091139 15 1 0.000007504 0.000033121 0.000010860 16 6 0.000255563 -0.000747080 -0.000351539 17 1 -0.000110468 0.000025904 0.000014699 18 1 0.000069850 0.000014953 0.000002765 19 1 -0.000016336 0.000016293 0.000002050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455077 RMS 0.000395901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001633029 RMS 0.000251477 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02069 0.00009 0.00106 0.00155 0.00262 Eigenvalues --- 0.00470 0.00628 0.00898 0.01294 0.01642 Eigenvalues --- 0.01764 0.01820 0.01924 0.02113 0.02401 Eigenvalues --- 0.02469 0.02611 0.03225 0.04518 0.04693 Eigenvalues --- 0.07862 0.08568 0.08647 0.09576 0.10695 Eigenvalues --- 0.10809 0.11131 0.11303 0.11552 0.11692 Eigenvalues --- 0.13629 0.14837 0.18028 0.25991 0.26769 Eigenvalues --- 0.26998 0.27036 0.27416 0.27789 0.27924 Eigenvalues --- 0.28411 0.31902 0.32892 0.35847 0.41392 Eigenvalues --- 0.46389 0.51313 0.52907 0.63777 0.76270 Eigenvalues --- 0.78259 Eigenvectors required to have negative eigenvalues: D9 D12 D34 D35 A9 1 -0.34342 -0.33583 0.27043 0.26607 -0.25397 A2 A13 D20 D21 A14 1 -0.22162 -0.21452 0.20715 0.20540 0.20262 RFO step: Lambda0=1.675716324D-05 Lambda=-2.17298962D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.06241150 RMS(Int)= 0.00297801 Iteration 2 RMS(Cart)= 0.00337512 RMS(Int)= 0.00041261 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00041260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66203 -0.00163 0.00000 0.00321 0.00348 2.66551 R2 2.65606 0.00003 0.00000 0.00072 0.00081 2.65687 R3 6.34610 0.00008 0.00000 -0.22811 -0.22804 6.11806 R4 8.15937 -0.00014 0.00000 0.13474 0.13459 8.29395 R5 2.54409 -0.00006 0.00000 0.00031 0.00034 2.54443 R6 2.75936 -0.00024 0.00000 0.00268 0.00273 2.76209 R7 2.05700 -0.00004 0.00000 0.00011 0.00011 2.05710 R8 2.78326 0.00097 0.00000 -0.00311 -0.00317 2.78010 R9 2.06477 0.00015 0.00000 0.00110 0.00110 2.06586 R10 2.81030 -0.00014 0.00000 -0.00219 -0.00223 2.80807 R11 2.53716 0.00025 0.00000 -0.00038 -0.00038 2.53678 R12 2.54562 -0.00013 0.00000 0.00087 0.00088 2.54651 R13 2.05883 -0.00003 0.00000 -0.00003 -0.00003 2.05880 R14 2.78502 0.00007 0.00000 -0.00069 -0.00072 2.78430 R15 2.05723 -0.00003 0.00000 -0.00002 -0.00002 2.05720 R16 2.53696 -0.00006 0.00000 -0.00032 -0.00032 2.53664 R17 2.04121 -0.00003 0.00000 0.00000 0.00000 2.04121 R18 2.04027 -0.00001 0.00000 -0.00004 -0.00004 2.04023 R19 2.04358 0.00006 0.00000 0.00057 0.00057 2.04415 R20 2.04112 -0.00001 0.00000 -0.00073 -0.00073 2.04039 A1 2.41619 -0.00002 0.00000 0.00278 0.00413 2.42032 A2 1.80488 0.00018 0.00000 0.04450 0.04404 1.84892 A3 1.01570 0.00019 0.00000 -0.03729 -0.03724 0.97846 A4 2.10365 0.00004 0.00000 0.00051 0.00024 2.10390 A5 2.13067 0.00000 0.00000 0.00006 0.00020 2.13087 A6 2.04887 -0.00004 0.00000 -0.00058 -0.00045 2.04842 A7 2.36508 -0.00002 0.00000 -0.01177 -0.01232 2.35276 A8 1.52754 0.00005 0.00000 0.03337 0.03358 1.56113 A9 0.78692 0.00026 0.00000 -0.01192 -0.01193 0.77499 A10 2.12527 -0.00009 0.00000 -0.00855 -0.00840 2.11687 A11 2.13492 -0.00036 0.00000 -0.00968 -0.00973 2.12519 A12 2.02294 0.00046 0.00000 0.01813 0.01799 2.04092 A13 1.80793 -0.00036 0.00000 -0.06146 -0.06258 1.74535 A14 1.90034 0.00030 0.00000 -0.02056 -0.02062 1.87972 A15 1.02918 0.00013 0.00000 0.09655 0.09692 1.12610 A16 2.03892 -0.00018 0.00000 0.00273 0.00155 2.04047 A17 2.09818 0.00043 0.00000 0.00405 0.00531 2.10349 A18 2.14579 -0.00025 0.00000 -0.00702 -0.00715 2.13864 A19 2.12497 -0.00006 0.00000 0.00283 0.00299 2.12796 A20 2.12595 0.00009 0.00000 -0.00382 -0.00416 2.12178 A21 2.03219 -0.00003 0.00000 0.00091 0.00107 2.03326 A22 2.10664 0.00010 0.00000 0.00015 -0.00011 2.10653 A23 2.04665 -0.00004 0.00000 -0.00067 -0.00054 2.04611 A24 2.12989 -0.00006 0.00000 0.00051 0.00064 2.13054 A25 2.03358 0.00002 0.00000 -0.00807 -0.00846 2.02513 A26 2.14216 -0.00004 0.00000 0.00349 0.00368 2.14584 A27 2.10722 0.00002 0.00000 0.00449 0.00468 2.11190 A28 2.15885 -0.00003 0.00000 -0.00014 -0.00014 2.15870 A29 2.15345 0.00000 0.00000 0.00055 0.00054 2.15400 A30 1.97088 0.00002 0.00000 -0.00041 -0.00041 1.97047 A31 2.15015 -0.00001 0.00000 -0.00176 -0.00177 2.14839 A32 2.16080 -0.00002 0.00000 0.00053 0.00053 2.16133 A33 1.97208 0.00003 0.00000 0.00118 0.00118 1.97327 D1 1.86504 -0.00006 0.00000 0.03308 0.03320 1.89823 D2 -1.37222 0.00003 0.00000 0.03531 0.03541 -1.33681 D3 1.60156 -0.00024 0.00000 -0.05370 -0.05446 1.54710 D4 -0.75580 -0.00013 0.00000 -0.07435 -0.07513 -0.83093 D5 -3.04828 -0.00059 0.00000 -0.07061 -0.07070 -3.11898 D6 0.07774 -0.00008 0.00000 -0.03661 -0.03483 0.04292 D7 -2.10354 0.00019 0.00000 0.00718 0.00677 -2.09677 D8 2.12523 0.00062 0.00000 -0.00167 -0.00262 2.12261 D9 -2.14259 0.00007 0.00000 -0.03785 -0.03777 -2.18037 D10 0.01994 0.00000 0.00000 -0.00131 -0.00141 0.01853 D11 -3.13326 -0.00001 0.00000 -0.01199 -0.01218 3.13775 D12 1.00029 0.00005 0.00000 -0.03485 -0.03473 0.96556 D13 -3.12037 -0.00002 0.00000 0.00168 0.00163 -3.11873 D14 0.00962 -0.00003 0.00000 -0.00899 -0.00913 0.00049 D15 0.08353 0.00006 0.00000 0.02392 0.02389 0.10742 D16 -3.05962 -0.00001 0.00000 0.02267 0.02272 -3.03690 D17 -3.05929 0.00007 0.00000 0.02106 0.02099 -3.03830 D18 0.08075 0.00001 0.00000 0.01981 0.01981 0.10056 D19 0.22809 -0.00012 0.00000 0.03014 0.02883 0.25692 D20 2.31703 -0.00010 0.00000 -0.03836 -0.03847 2.27856 D21 -0.85001 -0.00006 0.00000 -0.04884 -0.04894 -0.89896 D22 -2.29208 -0.00007 0.00000 0.02011 0.01897 -2.27311 D23 -0.20315 -0.00005 0.00000 -0.04840 -0.04833 -0.25148 D24 2.91300 -0.00001 0.00000 -0.05887 -0.05881 2.85419 D25 0.86042 -0.00005 0.00000 0.03030 0.02940 0.88982 D26 2.94935 -0.00004 0.00000 -0.03821 -0.03790 2.91145 D27 -0.21769 0.00001 0.00000 -0.04868 -0.04837 -0.26607 D28 2.31840 -0.00030 0.00000 -0.01899 -0.01909 2.29931 D29 -0.80058 -0.00033 0.00000 -0.01461 -0.01467 -0.81524 D30 0.27956 0.00006 0.00000 0.07374 0.07379 0.35335 D31 -2.83941 0.00003 0.00000 0.07812 0.07821 -2.76120 D32 -2.83583 0.00000 0.00000 0.08435 0.08429 -2.75154 D33 0.32838 -0.00003 0.00000 0.08873 0.08872 0.41710 D34 -1.52529 0.00048 0.00000 0.03222 0.03184 -1.49346 D35 1.63624 0.00046 0.00000 0.03536 0.03498 1.67122 D36 0.01237 -0.00018 0.00000 0.00716 0.00733 0.01970 D37 -3.10928 -0.00020 0.00000 0.01030 0.01047 -3.09881 D38 3.12690 -0.00013 0.00000 -0.00382 -0.00360 3.12330 D39 0.00525 -0.00015 0.00000 -0.00068 -0.00046 0.00479 D40 3.13696 -0.00007 0.00000 -0.00142 -0.00131 3.13566 D41 -0.00300 0.00000 0.00000 -0.00010 -0.00007 -0.00307 D42 0.00961 -0.00004 0.00000 0.00576 0.00587 0.01548 D43 -3.13035 0.00003 0.00000 0.00708 0.00710 -3.12325 D44 -0.19245 -0.00006 0.00000 -0.05361 -0.05350 -0.24595 D45 2.92701 -0.00003 0.00000 -0.05791 -0.05784 2.86917 D46 2.96267 -0.00003 0.00000 -0.04681 -0.04671 2.91595 D47 -0.20106 0.00000 0.00000 -0.05111 -0.05106 -0.25212 D48 0.00581 0.00001 0.00000 0.00397 0.00393 0.00973 D49 -3.13845 0.00000 0.00000 0.00114 0.00110 -3.13736 D50 -3.11224 -0.00002 0.00000 0.00869 0.00873 -3.10351 D51 0.02669 -0.00003 0.00000 0.00586 0.00590 0.03259 Item Value Threshold Converged? Maximum Force 0.001633 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.291621 0.001800 NO RMS Displacement 0.063747 0.001200 NO Predicted change in Energy=-1.014566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.768036 -0.569263 0.910192 2 8 0 -2.230761 0.240079 1.932881 3 8 0 -3.091157 -1.920211 0.692839 4 6 0 1.243259 2.080812 0.206291 5 6 0 0.736503 1.072710 0.941049 6 6 0 0.999435 -0.332629 0.594335 7 6 0 2.208446 0.540765 -1.424607 8 6 0 2.054871 1.802498 -0.977009 9 1 0 1.074405 3.125137 0.462928 10 1 0 0.130009 1.257965 1.831524 11 1 0 2.804220 0.311167 -2.307379 12 1 0 2.520150 2.652475 -1.473153 13 6 0 1.555035 -0.599126 -0.757842 14 6 0 1.451273 -1.790251 -1.368015 15 1 0 0.951916 -2.644147 -0.934131 16 6 0 0.780059 -1.308295 1.489884 17 1 0 0.391504 -1.122726 2.482208 18 1 0 0.990050 -2.351343 1.306142 19 1 0 1.855291 -1.993254 -2.348417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410529 0.000000 3 O 1.405956 2.635306 0.000000 4 C 4.858895 4.293975 5.918791 0.000000 5 C 3.870248 3.237539 4.865200 1.346455 0.000000 6 C 3.788087 3.543143 4.388971 2.456568 1.471164 7 C 5.607924 5.574019 6.214964 2.441958 2.836531 8 C 5.696245 5.410661 6.567234 1.461634 2.439186 9 H 5.349111 4.626926 6.546779 1.088571 2.134299 10 H 3.547715 2.572858 4.666189 2.134898 1.093207 11 H 6.494456 6.583000 6.981106 3.447721 3.925262 12 H 6.635121 6.323912 7.555643 2.185813 3.391964 13 C 4.633807 4.719799 5.043496 2.865105 2.520171 14 C 4.948091 5.345608 4.989758 4.184118 3.746895 15 H 4.641628 5.164101 4.417868 4.869362 4.168661 16 C 3.670312 3.414490 3.999505 3.653521 2.443830 17 H 3.572149 3.005873 3.995842 4.020938 2.704466 18 H 4.178013 4.181135 4.149490 4.573597 3.452785 19 H 5.832790 6.325591 5.807059 4.847591 4.633833 6 7 8 9 10 6 C 0.000000 7 C 2.510109 0.000000 8 C 2.853390 1.347553 0.000000 9 H 3.461074 3.395263 2.187260 0.000000 10 H 2.194660 3.928952 3.448112 2.500254 0.000000 11 H 3.477307 1.089472 2.134356 4.311065 5.017804 12 H 3.936740 2.135143 1.088625 2.462112 4.310258 13 C 1.485965 1.473388 2.462857 3.948597 3.490602 14 C 2.485887 2.451561 3.664022 5.258842 4.612420 15 H 2.771566 3.458771 4.581594 5.937290 4.852923 16 C 1.342408 3.735447 4.169861 4.560329 2.669265 17 H 2.134924 4.618623 4.825962 4.752703 2.481826 18 H 2.140552 4.160020 4.858088 5.541657 3.747373 19 H 3.485678 2.720183 4.040832 5.891636 5.569465 11 12 13 14 15 11 H 0.000000 12 H 2.501670 0.000000 13 C 2.188644 3.466413 0.000000 14 C 2.669987 4.570707 1.342333 0.000000 15 H 3.748430 5.550145 2.139379 1.080163 0.000000 16 C 4.597727 5.243587 2.481085 2.974962 2.773064 17 H 5.551341 5.867551 3.482224 4.048817 3.781555 18 H 4.841250 5.924853 2.765773 2.771041 2.259648 19 H 2.492490 4.773984 2.136277 1.079643 1.799988 16 17 18 19 16 C 0.000000 17 H 1.081720 0.000000 18 H 1.079725 1.803022 0.000000 19 H 4.044484 5.122054 3.772621 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 16 0 2.685740 -0.222411 -0.561155 2 8 0 2.360486 -1.274348 0.320452 3 8 0 3.275557 1.052864 -0.511154 4 6 0 -1.875343 -1.834446 -0.106479 5 6 0 -0.867110 -1.256319 0.573356 6 6 0 -0.827644 0.198089 0.791216 7 6 0 -2.895264 0.322502 -0.626570 8 6 0 -2.952904 -1.023133 -0.669510 9 1 0 -1.928488 -2.911201 -0.257350 10 1 0 -0.053085 -1.844106 1.005759 11 1 0 -3.684312 0.946559 -1.044787 12 1 0 -3.790716 -1.551686 -1.120961 13 6 0 -1.745167 1.026760 -0.033133 14 6 0 -1.540734 2.333323 -0.263258 15 1 0 -0.694841 2.884163 0.121179 16 6 0 -0.022786 0.725657 1.727129 17 1 0 0.636462 0.129330 2.343494 18 1 0 0.020748 1.779524 1.957946 19 1 0 -2.204241 2.943278 -0.857684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5483429 0.5343573 0.4607120 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 320.1810436003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.007418 0.004264 -0.002360 Ang= 1.02 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) = -0.142668949485E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9996 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 16 0.000888976 0.001834249 0.001944634 2 8 -0.001375595 -0.002623344 -0.002480052 3 8 0.000442428 0.000992632 0.000686895 4 6 0.000805707 0.000339099 -0.001055611 5 6 0.000499896 0.002392710 -0.000069429 6 6 -0.000331315 -0.002855358 0.001651003 7 6 -0.000095433 0.001052054 -0.000547986 8 6 -0.000448090 -0.000316599 0.000230664 9 1 0.000071813 -0.000133823 -0.000119635 10 1 -0.000517243 -0.000902317 -0.000242040 11 1 -0.000043579 0.000166222 0.000166384 12 1 0.000010059 -0.000117963 0.000083444 13 6 0.000200443 0.000192885 -0.000882332 14 6 0.000034525 0.000177642 0.000431032 15 1 0.000103241 0.000126968 0.000076282 16 6 0.000076634 -0.000325909 0.000350703 17 1 -0.000316401 -0.000071078 -0.000171380 18 1 -0.000018865 -0.000042253 -0.000106255 19 1 0.000012799 0.000114182 0.000053681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855358 RMS 0.000916644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003542437 RMS 0.000505482 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02079 0.00028 0.00108 0.00198 0.00265 Eigenvalues --- 0.00467 0.00633 0.00898 0.01293 0.01647 Eigenvalues --- 0.01766 0.01820 0.01924 0.02115 0.02405 Eigenvalues --- 0.02469 0.02612 0.03227 0.04505 0.04692 Eigenvalues --- 0.07910 0.08569 0.08648 0.09599 0.10770 Eigenvalues --- 0.10892 0.11131 0.11310 0.11557 0.11787 Eigenvalues --- 0.13696 0.14784 0.18027 0.26003 0.26767 Eigenvalues --- 0.26998 0.27036 0.27406 0.27789 0.27924 Eigenvalues --- 0.28408 0.31916 0.32954 0.35841 0.41091 Eigenvalues --- 0.46277 0.51267 0.52816 0.63743 0.76274 Eigenvalues --- 0.78246 Eigenvectors required to have negative eigenvalues: D9 D12 D34 D35 A9 1 -0.35319 -0.34416 0.27130 0.26739 -0.25990 A13 A2 D4 A8 D20 1 -0.22568 -0.22107 -0.21310 0.20691 0.20344 RFO step: Lambda0=5.017368573D-05 Lambda=-1.78058180D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02515590 RMS(Int)= 0.00034167 Iteration 2 RMS(Cart)= 0.00036518 RMS(Int)= 0.00012677 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66551 -0.00354 0.00000 -0.00246 -0.00217 2.66334 R2 2.65687 -0.00059 0.00000 -0.00531 -0.00503 2.65184 R3 6.11806 0.00038 0.00000 -0.12688 -0.12664 5.99142 R4 8.29395 -0.00044 0.00000 -0.00952 -0.00981 8.28415 R5 2.54443 0.00072 0.00000 -0.00069 -0.00070 2.54373 R6 2.76209 -0.00075 0.00000 -0.00186 -0.00183 2.76026 R7 2.05710 -0.00017 0.00000 -0.00059 -0.00059 2.05651 R8 2.78010 0.00123 0.00000 0.00501 0.00477 2.78486 R9 2.06586 -0.00006 0.00000 0.00004 0.00004 2.06590 R10 2.80807 0.00072 0.00000 0.00309 0.00305 2.81112 R11 2.53678 0.00041 0.00000 -0.00068 -0.00068 2.53610 R12 2.54651 -0.00060 0.00000 -0.00051 -0.00046 2.54604 R13 2.05880 -0.00019 0.00000 -0.00077 -0.00077 2.05803 R14 2.78430 0.00077 0.00000 0.00152 0.00154 2.78584 R15 2.05720 -0.00013 0.00000 -0.00017 -0.00017 2.05703 R16 2.53664 -0.00064 0.00000 -0.00069 -0.00069 2.53595 R17 2.04121 -0.00012 0.00000 -0.00054 -0.00054 2.04067 R18 2.04023 -0.00007 0.00000 -0.00013 -0.00013 2.04010 R19 2.04415 -0.00006 0.00000 -0.00004 -0.00004 2.04411 R20 2.04039 0.00006 0.00000 0.00035 0.00035 2.04073 A1 2.42032 -0.00011 0.00000 -0.00346 -0.00297 2.41735 A2 1.84892 0.00058 0.00000 0.04641 0.04682 1.89575 A3 0.97846 0.00010 0.00000 -0.02171 -0.02172 0.95675 A4 2.10390 0.00005 0.00000 -0.00104 -0.00115 2.10274 A5 2.13087 0.00007 0.00000 0.00057 0.00062 2.13148 A6 2.04842 -0.00013 0.00000 0.00049 0.00054 2.04896 A7 2.35276 0.00009 0.00000 0.00480 0.00485 2.35761 A8 1.56113 -0.00040 0.00000 -0.01456 -0.01473 1.54640 A9 0.77499 -0.00037 0.00000 -0.00777 -0.00770 0.76729 A10 2.11687 0.00039 0.00000 0.00643 0.00650 2.12337 A11 2.12519 0.00056 0.00000 0.00709 0.00709 2.13227 A12 2.04092 -0.00094 0.00000 -0.01320 -0.01339 2.02753 A13 1.74535 -0.00035 0.00000 0.01048 0.01008 1.75543 A14 1.87972 0.00075 0.00000 0.01693 0.01720 1.89692 A15 1.12610 -0.00008 0.00000 -0.03057 -0.03049 1.09562 A16 2.04047 -0.00111 0.00000 -0.00590 -0.00592 2.03455 A17 2.10349 0.00044 0.00000 -0.00026 -0.00041 2.10308 A18 2.13864 0.00067 0.00000 0.00632 0.00648 2.14512 A19 2.12796 -0.00021 0.00000 -0.00122 -0.00120 2.12676 A20 2.12178 0.00014 0.00000 0.00172 0.00167 2.12345 A21 2.03326 0.00007 0.00000 -0.00039 -0.00037 2.03289 A22 2.10653 0.00016 0.00000 0.00031 0.00027 2.10680 A23 2.04611 -0.00006 0.00000 0.00013 0.00015 2.04626 A24 2.13054 -0.00010 0.00000 -0.00044 -0.00042 2.13011 A25 2.02513 0.00035 0.00000 0.00519 0.00505 2.03018 A26 2.14584 -0.00045 0.00000 -0.00461 -0.00455 2.14130 A27 2.11190 0.00010 0.00000 -0.00056 -0.00050 2.11140 A28 2.15870 -0.00007 0.00000 -0.00037 -0.00037 2.15833 A29 2.15400 -0.00007 0.00000 -0.00065 -0.00066 2.15334 A30 1.97047 0.00015 0.00000 0.00104 0.00104 1.97151 A31 2.14839 0.00009 0.00000 -0.00001 -0.00002 2.14837 A32 2.16133 -0.00013 0.00000 -0.00098 -0.00099 2.16034 A33 1.97327 0.00004 0.00000 0.00113 0.00113 1.97439 D1 1.89823 0.00022 0.00000 0.00221 0.00244 1.90067 D2 -1.33681 0.00013 0.00000 0.02560 0.02566 -1.31114 D3 1.54710 -0.00039 0.00000 0.01352 0.01341 1.56051 D4 -0.83093 -0.00058 0.00000 0.01818 0.01814 -0.81279 D5 -3.11898 0.00013 0.00000 0.01363 0.01352 -3.10546 D6 0.04292 -0.00032 0.00000 0.03733 0.03748 0.08040 D7 -2.09677 0.00080 0.00000 0.03184 0.03174 -2.06503 D8 2.12261 0.00034 0.00000 0.03431 0.03439 2.15700 D9 -2.18037 0.00017 0.00000 0.01937 0.01949 -2.16087 D10 0.01853 0.00012 0.00000 0.00748 0.00743 0.02596 D11 3.13775 0.00024 0.00000 0.02449 0.02452 -3.12091 D12 0.96556 0.00005 0.00000 0.01426 0.01438 0.97994 D13 -3.11873 0.00001 0.00000 0.00238 0.00232 -3.11641 D14 0.00049 0.00013 0.00000 0.01938 0.01941 0.01990 D15 0.10742 0.00003 0.00000 -0.00857 -0.00852 0.09890 D16 -3.03690 -0.00003 0.00000 -0.00830 -0.00827 -3.04517 D17 -3.03830 0.00014 0.00000 -0.00370 -0.00364 -3.04194 D18 0.10056 0.00008 0.00000 -0.00343 -0.00339 0.09717 D19 0.25692 -0.00016 0.00000 -0.01807 -0.01827 0.23866 D20 2.27856 0.00003 0.00000 0.00654 0.00642 2.28498 D21 -0.89896 0.00017 0.00000 0.01152 0.01146 -0.88749 D22 -2.27311 -0.00019 0.00000 -0.01526 -0.01541 -2.28852 D23 -0.25148 -0.00001 0.00000 0.00934 0.00928 -0.24220 D24 2.85419 0.00013 0.00000 0.01432 0.01432 2.86851 D25 0.88982 -0.00033 0.00000 -0.03172 -0.03176 0.85805 D26 2.91145 -0.00014 0.00000 -0.00711 -0.00708 2.90438 D27 -0.26607 0.00000 0.00000 -0.00213 -0.00204 -0.26810 D28 2.29931 -0.00062 0.00000 -0.00212 -0.00228 2.29703 D29 -0.81524 -0.00059 0.00000 -0.00260 -0.00275 -0.81799 D30 0.35335 -0.00008 0.00000 -0.02334 -0.02323 0.33011 D31 -2.76120 -0.00006 0.00000 -0.02381 -0.02370 -2.78490 D32 -2.75154 -0.00022 0.00000 -0.02828 -0.02824 -2.77978 D33 0.41710 -0.00019 0.00000 -0.02875 -0.02871 0.38839 D34 -1.49346 0.00065 0.00000 0.00733 0.00754 -1.48592 D35 1.67122 0.00041 0.00000 -0.00048 -0.00027 1.67095 D36 0.01970 -0.00007 0.00000 0.00186 0.00171 0.02142 D37 -3.09881 -0.00031 0.00000 -0.00594 -0.00609 -3.10490 D38 3.12330 0.00004 0.00000 0.00687 0.00681 3.13011 D39 0.00479 -0.00020 0.00000 -0.00094 -0.00100 0.00379 D40 3.13566 -0.00009 0.00000 0.00011 0.00011 3.13577 D41 -0.00307 -0.00003 0.00000 -0.00017 -0.00015 -0.00322 D42 0.01548 -0.00010 0.00000 -0.00688 -0.00685 0.00863 D43 -3.12325 -0.00004 0.00000 -0.00716 -0.00711 -3.13036 D44 -0.24595 -0.00007 0.00000 0.02121 0.02121 -0.22474 D45 2.86917 -0.00011 0.00000 0.02160 0.02160 2.89076 D46 2.91595 -0.00008 0.00000 0.01459 0.01461 2.93056 D47 -0.25212 -0.00012 0.00000 0.01499 0.01500 -0.23712 D48 0.00973 -0.00008 0.00000 -0.00597 -0.00597 0.00376 D49 -3.13736 -0.00001 0.00000 -0.00199 -0.00200 -3.13935 D50 -3.10351 -0.00006 0.00000 -0.00654 -0.00654 -3.11005 D51 0.03259 0.00001 0.00000 -0.00257 -0.00256 0.03002 Item Value Threshold Converged? Maximum Force 0.003542 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.120992 0.001800 NO RMS Displacement 0.025189 0.001200 NO Predicted change in Energy=-6.775142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.742570 -0.584726 0.911348 2 8 0 -2.166735 0.244868 1.894474 3 8 0 -3.088086 -1.934749 0.746142 4 6 0 1.252910 2.085034 0.212785 5 6 0 0.740785 1.075730 0.941467 6 6 0 0.990184 -0.334209 0.592720 7 6 0 2.198937 0.547422 -1.430283 8 6 0 2.053513 1.807852 -0.977066 9 1 0 1.092697 3.128600 0.476614 10 1 0 0.122239 1.251572 1.825564 11 1 0 2.787010 0.320199 -2.318312 12 1 0 2.518274 2.657546 -1.473978 13 6 0 1.554231 -0.595657 -0.758721 14 6 0 1.463663 -1.790380 -1.363134 15 1 0 0.976490 -2.648114 -0.923716 16 6 0 0.746309 -1.309214 1.482088 17 1 0 0.345910 -1.121517 2.469265 18 1 0 0.940190 -2.354945 1.294837 19 1 0 1.870519 -1.992951 -2.342375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409379 0.000000 3 O 1.403294 2.630263 0.000000 4 C 4.855869 4.231814 5.940317 0.000000 5 C 3.858987 3.170524 4.874565 1.346084 0.000000 6 C 3.754694 3.463528 4.383783 2.462947 1.473686 7 C 5.584217 5.495874 6.233026 2.441084 2.833816 8 C 5.682688 5.338460 6.588820 1.460665 2.437217 9 H 5.356030 4.577131 6.571841 1.088257 2.134059 10 H 3.523480 2.501520 4.650159 2.138722 1.093227 11 H 6.467290 6.503293 6.999459 3.445948 3.922248 12 H 6.624091 6.254341 7.579537 2.184969 3.390573 13 C 4.609962 4.646667 5.060523 2.867180 2.519101 14 C 4.931456 5.285265 5.018795 4.188886 3.748109 15 H 4.632109 5.117753 4.451752 4.875524 4.171508 16 C 3.608726 3.327319 3.954174 3.659056 2.445457 17 H 3.500565 2.917324 3.927191 4.024464 2.705177 18 H 4.104078 4.095311 4.087131 4.580615 3.454586 19 H 5.818110 6.265632 5.842097 4.851829 4.634299 6 7 8 9 10 6 C 0.000000 7 C 2.516128 0.000000 8 C 2.860651 1.347308 0.000000 9 H 3.466271 3.394481 2.186487 0.000000 10 H 2.188134 3.925435 3.448768 2.506929 0.000000 11 H 3.482950 1.089062 2.133090 4.309225 5.013997 12 H 3.944223 2.134598 1.088533 2.461497 4.313319 13 C 1.487582 1.474201 2.464511 3.950842 3.484449 14 C 2.483945 2.451623 3.666640 5.264850 4.606591 15 H 2.766573 3.458676 4.584590 5.945154 4.847250 16 C 1.342045 3.746883 4.179991 4.563459 2.658018 17 H 2.134563 4.628772 4.834698 4.753087 2.468993 18 H 2.139823 4.175459 4.871336 5.546351 3.735997 19 H 3.484423 2.719056 4.042730 5.897626 5.563734 11 12 13 14 15 11 H 0.000000 12 H 2.499662 0.000000 13 C 2.188803 3.467607 0.000000 14 C 2.667987 4.572585 1.341969 0.000000 15 H 3.746166 5.552469 2.138595 1.079877 0.000000 16 C 4.611127 5.254843 2.486590 2.973450 2.762885 17 H 5.564027 5.877894 3.486612 4.047719 3.773652 18 H 4.860245 5.939844 2.772949 2.767231 2.238134 19 H 2.488212 4.775021 2.135516 1.079575 1.800311 16 17 18 19 16 C 0.000000 17 H 1.081696 0.000000 18 H 1.079910 1.803827 0.000000 19 H 4.044486 5.122081 3.771719 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 16 0 2.669099 -0.230152 -0.565056 2 8 0 2.286425 -1.274958 0.299981 3 8 0 3.307914 1.016969 -0.488633 4 6 0 -1.891287 -1.827980 -0.086213 5 6 0 -0.871761 -1.253011 0.578558 6 6 0 -0.807315 0.204691 0.785200 7 6 0 -2.886133 0.334752 -0.626358 8 6 0 -2.959054 -1.010252 -0.656068 9 1 0 -1.958300 -2.905488 -0.223288 10 1 0 -0.048704 -1.836505 0.999580 11 1 0 -3.668758 0.962300 -1.050316 12 1 0 -3.803355 -1.533207 -1.101690 13 6 0 -1.732033 1.034280 -0.033078 14 6 0 -1.527354 2.341590 -0.256525 15 1 0 -0.682474 2.890250 0.132427 16 6 0 0.026243 0.726977 1.698154 17 1 0 0.692459 0.125690 2.302038 18 1 0 0.092909 1.782585 1.915992 19 1 0 -2.191913 2.954446 -0.846651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5642828 0.5389329 0.4634850 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 320.8011959362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000592 -0.001343 0.003731 Ang= 0.46 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) = -0.143026740903E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9996 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 16 0.001078001 0.003630982 0.001487668 2 8 -0.001134987 -0.001622454 -0.001329878 3 8 -0.000303561 -0.001753335 0.000089644 4 6 0.000279660 -0.000151609 -0.000622640 5 6 -0.000476619 0.000197523 0.000108371 6 6 0.000646426 -0.000046361 -0.000102691 7 6 -0.000154197 0.000236322 0.000266104 8 6 0.000127831 -0.000271757 0.000136914 9 1 -0.000045267 -0.000020981 -0.000049394 10 1 -0.000045906 0.000144966 0.000231642 11 1 -0.000061542 0.000023738 -0.000067083 12 1 -0.000021397 -0.000023951 -0.000046756 13 6 -0.000156145 0.000509226 0.000202856 14 6 0.000335705 -0.000177004 -0.000008078 15 1 -0.000031285 -0.000017369 -0.000013328 16 6 -0.000064395 -0.000674096 -0.000289272 17 1 -0.000090933 -0.000011581 -0.000050715 18 1 0.000136406 0.000026648 0.000074993 19 1 -0.000017796 0.000001095 -0.000018357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003630982 RMS 0.000701158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002295462 RMS 0.000345110 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01967 -0.00015 0.00102 0.00152 0.00390 Eigenvalues --- 0.00516 0.00606 0.00897 0.01293 0.01645 Eigenvalues --- 0.01774 0.01820 0.01925 0.02123 0.02412 Eigenvalues --- 0.02475 0.02613 0.03226 0.04512 0.04695 Eigenvalues --- 0.07882 0.08569 0.08649 0.09606 0.10761 Eigenvalues --- 0.10854 0.11131 0.11309 0.11556 0.11752 Eigenvalues --- 0.13652 0.14804 0.18030 0.25993 0.26768 Eigenvalues --- 0.26998 0.27037 0.27411 0.27789 0.27924 Eigenvalues --- 0.28410 0.32022 0.32876 0.35838 0.40997 Eigenvalues --- 0.46271 0.51286 0.52852 0.63751 0.76271 Eigenvalues --- 0.78252 Eigenvectors required to have negative eigenvalues: D9 D12 D34 D35 A9 1 -0.34573 -0.34112 0.29513 0.28500 -0.27586 A13 A14 D20 D21 D4 1 -0.23166 0.22016 0.20753 0.20690 -0.20399 RFO step: Lambda0=7.540113082D-05 Lambda=-2.02456574D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.06935342 RMS(Int)= 0.00674482 Iteration 2 RMS(Cart)= 0.00712142 RMS(Int)= 0.00092748 Iteration 3 RMS(Cart)= 0.00002787 RMS(Int)= 0.00092715 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00092715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66334 -0.00230 0.00000 0.00206 0.00237 2.66572 R2 2.65184 0.00200 0.00000 0.00507 0.00537 2.65721 R3 5.99142 0.00030 0.00000 -0.25224 -0.25200 5.73942 R4 8.28415 -0.00003 0.00000 0.01617 0.01587 8.30002 R5 2.54373 0.00029 0.00000 -0.00001 0.00022 2.54395 R6 2.76026 -0.00025 0.00000 -0.00040 -0.00035 2.75990 R7 2.05651 -0.00003 0.00000 0.00055 0.00055 2.05705 R8 2.78486 0.00041 0.00000 -0.00156 -0.00159 2.78327 R9 2.06590 0.00024 0.00000 0.00108 0.00108 2.06698 R10 2.81112 -0.00018 0.00000 -0.00123 -0.00117 2.80996 R11 2.53610 0.00031 0.00000 0.00057 0.00057 2.53667 R12 2.54604 -0.00048 0.00000 -0.00165 -0.00189 2.54415 R13 2.05803 0.00002 0.00000 0.00051 0.00051 2.05854 R14 2.78584 -0.00020 0.00000 -0.00090 -0.00120 2.78463 R15 2.05703 -0.00001 0.00000 0.00035 0.00035 2.05738 R16 2.53595 0.00017 0.00000 0.00059 0.00059 2.53655 R17 2.04067 0.00002 0.00000 -0.00012 -0.00012 2.04055 R18 2.04010 0.00001 0.00000 -0.00010 -0.00010 2.04000 R19 2.04411 -0.00001 0.00000 -0.00014 -0.00014 2.04397 R20 2.04073 -0.00001 0.00000 -0.00027 -0.00027 2.04046 A1 2.41735 -0.00023 0.00000 -0.00978 -0.01088 2.40646 A2 1.89575 -0.00020 0.00000 0.05687 0.05752 1.95327 A3 0.95675 0.00029 0.00000 -0.00659 -0.00748 0.94926 A4 2.10274 0.00018 0.00000 0.00342 0.00388 2.10662 A5 2.13148 -0.00008 0.00000 -0.00145 -0.00168 2.12980 A6 2.04896 -0.00010 0.00000 -0.00196 -0.00219 2.04676 A7 2.35761 -0.00008 0.00000 -0.10757 -0.10797 2.24964 A8 1.54640 0.00037 0.00000 0.05678 0.05561 1.60201 A9 0.76729 -0.00006 0.00000 0.04948 0.05304 0.82033 A10 2.12337 -0.00034 0.00000 -0.00480 -0.00563 2.11774 A11 2.13227 0.00011 0.00000 -0.01734 -0.01354 2.11873 A12 2.02753 0.00023 0.00000 0.02213 0.01917 2.04671 A13 1.75543 -0.00036 0.00000 -0.04570 -0.04650 1.70893 A14 1.89692 0.00033 0.00000 0.00111 0.00104 1.89796 A15 1.09562 0.00005 0.00000 0.03637 0.03692 1.13253 A16 2.03455 -0.00007 0.00000 0.00752 0.00773 2.04229 A17 2.10308 0.00031 0.00000 -0.00211 -0.00196 2.10112 A18 2.14512 -0.00025 0.00000 -0.00517 -0.00556 2.13956 A19 2.12676 -0.00007 0.00000 0.00131 0.00146 2.12822 A20 2.12345 0.00010 0.00000 0.00032 0.00002 2.12347 A21 2.03289 -0.00003 0.00000 -0.00164 -0.00149 2.03140 A22 2.10680 0.00001 0.00000 0.00036 0.00040 2.10720 A23 2.04626 0.00004 0.00000 -0.00090 -0.00092 2.04535 A24 2.13011 -0.00004 0.00000 0.00054 0.00052 2.13063 A25 2.03018 0.00012 0.00000 0.00002 0.00017 2.03035 A26 2.14130 0.00008 0.00000 0.00177 0.00170 2.14300 A27 2.11140 -0.00020 0.00000 -0.00173 -0.00181 2.10958 A28 2.15833 0.00002 0.00000 0.00132 0.00132 2.15966 A29 2.15334 0.00000 0.00000 0.00064 0.00064 2.15398 A30 1.97151 -0.00001 0.00000 -0.00196 -0.00196 1.96955 A31 2.14837 -0.00001 0.00000 0.00010 0.00010 2.14847 A32 2.16034 0.00002 0.00000 0.00165 0.00165 2.16198 A33 1.97439 -0.00001 0.00000 -0.00173 -0.00173 1.97266 D1 1.90067 -0.00026 0.00000 -0.03456 -0.03481 1.86586 D2 -1.31114 -0.00007 0.00000 0.03850 0.03834 -1.27281 D3 1.56051 -0.00034 0.00000 0.02963 0.03217 1.59268 D4 -0.81279 -0.00020 0.00000 0.06529 0.06801 -0.74477 D5 -3.10546 -0.00012 0.00000 0.15359 0.14937 -2.95609 D6 0.08040 -0.00009 0.00000 0.09770 0.09781 0.17820 D7 -2.06503 0.00003 0.00000 0.11254 0.11213 -1.95290 D8 2.15700 0.00044 0.00000 0.11487 0.11424 2.27124 D9 -2.16087 -0.00008 0.00000 0.03848 0.03646 -2.12442 D10 0.02596 -0.00001 0.00000 -0.01142 -0.01132 0.01465 D11 -3.12091 -0.00009 0.00000 -0.01100 -0.01075 -3.13166 D12 0.97994 -0.00007 0.00000 0.04108 0.03937 1.01931 D13 -3.11641 0.00000 0.00000 -0.00882 -0.00840 -3.12481 D14 0.01990 -0.00007 0.00000 -0.00840 -0.00784 0.01206 D15 0.09890 0.00003 0.00000 -0.00251 -0.00268 0.09622 D16 -3.04517 -0.00002 0.00000 -0.00333 -0.00329 -3.04846 D17 -3.04194 0.00002 0.00000 -0.00499 -0.00546 -3.04741 D18 0.09717 -0.00004 0.00000 -0.00581 -0.00607 0.09109 D19 0.23866 -0.00014 0.00000 -0.05014 -0.05134 0.18731 D20 2.28498 -0.00001 0.00000 -0.07539 -0.07676 2.20822 D21 -0.88749 0.00002 0.00000 -0.06684 -0.06787 -0.95537 D22 -2.28852 -0.00013 0.00000 0.04991 0.05015 -2.23838 D23 -0.24220 0.00001 0.00000 0.02466 0.02473 -0.21747 D24 2.86851 0.00004 0.00000 0.03321 0.03362 2.90213 D25 0.85805 -0.00006 0.00000 0.04962 0.04970 0.90775 D26 2.90438 0.00008 0.00000 0.02437 0.02428 2.92865 D27 -0.26810 0.00011 0.00000 0.03292 0.03317 -0.23493 D28 2.29703 -0.00023 0.00000 -0.07682 -0.07766 2.21936 D29 -0.81799 -0.00029 0.00000 -0.07929 -0.07993 -0.89792 D30 0.33011 0.00003 0.00000 -0.02443 -0.02447 0.30565 D31 -2.78490 -0.00003 0.00000 -0.02690 -0.02673 -2.81163 D32 -2.77978 -0.00001 0.00000 -0.03327 -0.03365 -2.81343 D33 0.38839 -0.00007 0.00000 -0.03574 -0.03591 0.35248 D34 -1.48592 0.00045 0.00000 0.02866 0.02875 -1.45716 D35 1.67095 0.00048 0.00000 0.02762 0.02771 1.69866 D36 0.02142 -0.00016 0.00000 -0.00627 -0.00647 0.01495 D37 -3.10490 -0.00013 0.00000 -0.00731 -0.00750 -3.11240 D38 3.13011 -0.00012 0.00000 0.00307 0.00318 3.13329 D39 0.00379 -0.00009 0.00000 0.00203 0.00214 0.00593 D40 3.13577 -0.00007 0.00000 0.00015 0.00020 3.13597 D41 -0.00322 -0.00001 0.00000 0.00101 0.00084 -0.00238 D42 0.00863 -0.00003 0.00000 0.00117 0.00133 0.00996 D43 -3.13036 0.00002 0.00000 0.00203 0.00197 -3.12839 D44 -0.22474 -0.00002 0.00000 0.01356 0.01350 -0.21124 D45 2.89076 0.00004 0.00000 0.01604 0.01578 2.90654 D46 2.93056 0.00001 0.00000 0.01451 0.01455 2.94512 D47 -0.23712 0.00007 0.00000 0.01699 0.01683 -0.22029 D48 0.00376 0.00006 0.00000 -0.00202 -0.00213 0.00163 D49 -3.13935 0.00001 0.00000 -0.00109 -0.00120 -3.14056 D50 -3.11005 -0.00001 0.00000 -0.00463 -0.00453 -3.11457 D51 0.03002 -0.00005 0.00000 -0.00371 -0.00360 0.02642 Item Value Threshold Converged? Maximum Force 0.002295 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.270782 0.001800 NO RMS Displacement 0.071612 0.001200 NO Predicted change in Energy=-5.804743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.730488 -0.476899 0.822689 2 8 0 -2.117641 0.388160 1.753271 3 8 0 -3.125997 -1.824562 0.754892 4 6 0 1.211822 2.057751 0.237273 5 6 0 0.747391 1.036806 0.981743 6 6 0 1.013709 -0.363834 0.612205 7 6 0 2.151850 0.550452 -1.435942 8 6 0 1.983238 1.804756 -0.976771 9 1 0 1.034796 3.097070 0.508217 10 1 0 0.160723 1.213135 1.887904 11 1 0 2.718913 0.339789 -2.341871 12 1 0 2.406532 2.668759 -1.486314 13 6 0 1.561064 -0.611093 -0.748063 14 6 0 1.505019 -1.811023 -1.347020 15 1 0 1.061373 -2.686211 -0.896227 16 6 0 0.788542 -1.352652 1.491656 17 1 0 0.397758 -1.181485 2.485586 18 1 0 0.988071 -2.394471 1.289925 19 1 0 1.899795 -2.002084 -2.333435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410636 0.000000 3 O 1.406136 2.628628 0.000000 4 C 4.723237 4.021331 5.844396 0.000000 5 C 3.796346 3.037171 4.820999 1.346202 0.000000 6 C 3.751813 3.416559 4.392182 2.458433 1.472845 7 C 5.476686 5.331601 6.188386 2.440339 2.838000 8 C 5.537438 5.126118 6.501915 1.460477 2.439845 9 H 5.200915 4.338919 6.449459 1.088546 2.133428 10 H 3.514257 2.426860 4.616693 2.131377 1.093801 11 H 6.354320 6.337569 6.959694 3.445969 3.926721 12 H 6.451017 6.013666 7.471400 2.184356 3.392244 13 C 4.571945 4.559391 5.069509 2.866284 2.523858 14 C 4.942372 5.250893 5.085719 4.190866 3.755964 15 H 4.713167 5.155359 4.582871 4.879819 4.181651 16 C 3.687551 3.397759 4.011127 3.658346 2.443607 17 H 3.612145 3.054063 3.978153 4.026196 2.702702 18 H 4.209878 4.195613 4.187674 4.580439 3.453486 19 H 5.807480 6.209205 5.901514 4.854288 4.642552 6 7 8 9 10 6 C 0.000000 7 C 2.515192 0.000000 8 C 2.857903 1.346308 0.000000 9 H 3.462530 3.393056 2.185133 0.000000 10 H 2.200414 3.930864 3.446439 2.493342 0.000000 11 H 3.482725 1.089333 2.133270 4.308346 5.019768 12 H 3.942125 2.134156 1.088720 2.458304 4.306721 13 C 1.486965 1.473564 2.463100 3.950401 3.498155 14 C 2.484815 2.450073 3.666010 5.268053 4.627893 15 H 2.769671 3.457805 4.585314 5.951429 4.875188 16 C 1.342348 3.748499 4.182064 4.563751 2.671036 17 H 2.134831 4.631935 4.839348 4.756242 2.479438 18 H 2.140900 4.178194 4.874605 5.547096 3.749254 19 H 3.485084 2.717437 4.042219 5.901236 5.584059 11 12 13 14 15 11 H 0.000000 12 H 2.500731 0.000000 13 C 2.187468 3.466591 0.000000 14 C 2.662566 4.571714 1.342282 0.000000 15 H 3.740856 5.552779 2.139570 1.079811 0.000000 16 C 4.613743 5.259082 2.482548 2.963364 2.748600 17 H 5.568337 5.885196 3.483548 4.038714 3.760484 18 H 4.864354 5.946077 2.768060 2.749751 2.206750 19 H 2.481007 4.774010 2.136118 1.079522 1.799041 16 17 18 19 16 C 0.000000 17 H 1.081622 0.000000 18 H 1.079766 1.802612 0.000000 19 H 4.035836 5.113947 3.756853 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 16 0 2.628883 -0.235112 -0.575628 2 8 0 2.193349 -1.259162 0.291277 3 8 0 3.313529 0.989531 -0.482195 4 6 0 -1.773721 -1.847453 -0.004312 5 6 0 -0.817049 -1.202956 0.689707 6 6 0 -0.819318 0.264470 0.815927 7 6 0 -2.825588 0.241493 -0.700826 8 6 0 -2.839038 -1.104443 -0.672166 9 1 0 -1.791606 -2.932314 -0.092007 10 1 0 -0.008877 -1.747412 1.186522 11 1 0 -3.607098 0.815143 -1.197630 12 1 0 -3.631603 -1.684838 -1.141521 13 6 0 -1.739654 1.017716 -0.076634 14 6 0 -1.591204 2.326257 -0.336257 15 1 0 -0.798995 2.933354 0.075846 16 6 0 -0.035319 0.869200 1.722318 17 1 0 0.631496 0.329003 2.380689 18 1 0 -0.011553 1.937041 1.880574 19 1 0 -2.253572 2.883163 -0.981620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5230482 0.5530841 0.4759946 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 321.4622364697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 0.022255 0.003146 -0.006931 Ang= 2.70 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) = -0.142232021789E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9996 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 16 0.001036104 0.001816849 0.001767383 2 8 -0.001911225 -0.002088474 -0.001552019 3 8 0.000217453 0.000459844 0.000213062 4 6 0.000723084 0.000858572 -0.000853750 5 6 0.000824421 0.001565890 -0.000959225 6 6 -0.000572496 -0.001294855 0.001300142 7 6 0.000041024 -0.000646267 -0.000558969 8 6 -0.000256226 0.000802274 0.000359003 9 1 -0.000001811 -0.000045524 0.000000644 10 1 -0.000340546 -0.001564440 -0.000088037 11 1 0.000002767 0.000205951 0.000025326 12 1 0.000043136 -0.000075216 -0.000011772 13 6 0.000019869 0.000607528 -0.000059611 14 6 0.000264064 -0.000184780 0.000014054 15 1 -0.000105341 0.000060611 0.000054920 16 6 -0.000186948 -0.000564878 0.000492917 17 1 -0.000054537 -0.000021576 -0.000150922 18 1 0.000201428 -0.000001837 0.000014673 19 1 0.000055781 0.000110327 -0.000007820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002088474 RMS 0.000764671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002927002 RMS 0.000431869 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01994 0.00069 0.00101 0.00149 0.00402 Eigenvalues --- 0.00535 0.00604 0.00898 0.01294 0.01647 Eigenvalues --- 0.01791 0.01822 0.01926 0.02124 0.02422 Eigenvalues --- 0.02490 0.02623 0.03227 0.04550 0.04702 Eigenvalues --- 0.08095 0.08575 0.08652 0.09973 0.10789 Eigenvalues --- 0.10890 0.11135 0.11322 0.11558 0.11780 Eigenvalues --- 0.13784 0.14845 0.18040 0.26014 0.26770 Eigenvalues --- 0.26998 0.27037 0.27444 0.27789 0.27926 Eigenvalues --- 0.28414 0.32074 0.33002 0.35872 0.41014 Eigenvalues --- 0.46303 0.51445 0.52885 0.63763 0.76282 Eigenvalues --- 0.78264 Eigenvectors required to have negative eigenvalues: D9 D12 D34 D35 A9 1 -0.33397 -0.33056 0.29733 0.28686 -0.27742 A13 A14 A8 D20 D21 1 -0.23325 0.22567 0.22019 0.20968 0.20916 RFO step: Lambda0=5.472090500D-05 Lambda=-2.48959939D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03047634 RMS(Int)= 0.00317974 Iteration 2 RMS(Cart)= 0.00312750 RMS(Int)= 0.00018621 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00018615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66572 -0.00293 0.00000 -0.00357 -0.00320 2.66251 R2 2.65721 -0.00016 0.00000 -0.00448 -0.00408 2.65314 R3 5.73942 0.00086 0.00000 0.23380 0.23418 5.97360 R4 8.30002 -0.00023 0.00000 -0.04878 -0.04921 8.25081 R5 2.54395 0.00115 0.00000 0.00026 0.00024 2.54420 R6 2.75990 -0.00036 0.00000 -0.00037 -0.00032 2.75958 R7 2.05705 -0.00004 0.00000 -0.00026 -0.00026 2.05680 R8 2.78327 0.00035 0.00000 0.00207 0.00174 2.78501 R9 2.06698 -0.00014 0.00000 -0.00104 -0.00104 2.06595 R10 2.80996 0.00041 0.00000 0.00064 0.00060 2.81056 R11 2.53667 0.00067 0.00000 0.00011 0.00011 2.53678 R12 2.54415 0.00063 0.00000 0.00191 0.00197 2.54613 R13 2.05854 -0.00006 0.00000 -0.00016 -0.00016 2.05838 R14 2.78463 0.00041 0.00000 0.00042 0.00043 2.78506 R15 2.05738 -0.00004 0.00000 -0.00026 -0.00026 2.05713 R16 2.53655 -0.00002 0.00000 0.00018 0.00018 2.53673 R17 2.04055 0.00002 0.00000 0.00026 0.00026 2.04080 R18 2.04000 0.00001 0.00000 0.00011 0.00011 2.04011 R19 2.04397 -0.00012 0.00000 -0.00047 -0.00047 2.04350 R20 2.04046 0.00004 0.00000 0.00025 0.00025 2.04071 A1 2.40646 -0.00019 0.00000 0.00188 0.00263 2.40909 A2 1.95327 0.00031 0.00000 -0.05846 -0.05772 1.89555 A3 0.94926 0.00013 0.00000 0.03170 0.03174 0.98100 A4 2.10662 -0.00016 0.00000 -0.00241 -0.00249 2.10413 A5 2.12980 0.00006 0.00000 0.00046 0.00050 2.13030 A6 2.04676 0.00010 0.00000 0.00195 0.00199 2.04875 A7 2.24964 0.00001 0.00000 0.03017 0.03022 2.27985 A8 1.60201 -0.00026 0.00000 -0.02083 -0.02106 1.58095 A9 0.82033 -0.00058 0.00000 -0.01268 -0.01249 0.80784 A10 2.11774 0.00055 0.00000 0.00511 0.00514 2.12288 A11 2.11873 0.00081 0.00000 0.00712 0.00736 2.12609 A12 2.04671 -0.00135 0.00000 -0.01223 -0.01250 2.03421 A13 1.70893 -0.00026 0.00000 0.03244 0.03194 1.74087 A14 1.89796 0.00047 0.00000 -0.00959 -0.00933 1.88863 A15 1.13253 0.00010 0.00000 -0.01591 -0.01574 1.11679 A16 2.04229 -0.00074 0.00000 -0.00443 -0.00429 2.03799 A17 2.10112 0.00036 0.00000 0.00185 0.00170 2.10282 A18 2.13956 0.00038 0.00000 0.00243 0.00242 2.14198 A19 2.12822 -0.00025 0.00000 -0.00235 -0.00233 2.12589 A20 2.12347 0.00009 0.00000 0.00121 0.00117 2.12464 A21 2.03140 0.00016 0.00000 0.00116 0.00117 2.03257 A22 2.10720 -0.00014 0.00000 -0.00034 -0.00034 2.10686 A23 2.04535 0.00014 0.00000 0.00113 0.00112 2.04647 A24 2.13063 0.00000 0.00000 -0.00078 -0.00078 2.12985 A25 2.03035 0.00039 0.00000 0.00193 0.00182 2.03217 A26 2.14300 -0.00011 0.00000 -0.00088 -0.00082 2.14217 A27 2.10958 -0.00027 0.00000 -0.00102 -0.00097 2.10861 A28 2.15966 -0.00005 0.00000 -0.00091 -0.00091 2.15875 A29 2.15398 -0.00010 0.00000 -0.00058 -0.00058 2.15340 A30 1.96955 0.00015 0.00000 0.00149 0.00149 1.97103 A31 2.14847 0.00002 0.00000 0.00057 0.00057 2.14903 A32 2.16198 -0.00006 0.00000 -0.00117 -0.00117 2.16081 A33 1.97266 0.00004 0.00000 0.00058 0.00058 1.97324 D1 1.86586 0.00016 0.00000 -0.01180 -0.01128 1.85458 D2 -1.27281 0.00013 0.00000 -0.03256 -0.03232 -1.30513 D3 1.59268 -0.00018 0.00000 0.00499 0.00492 1.59761 D4 -0.74477 -0.00072 0.00000 -0.00360 -0.00346 -0.74824 D5 -2.95609 0.00065 0.00000 -0.01710 -0.01744 -2.97353 D6 0.17820 -0.00043 0.00000 -0.03809 -0.03792 0.14028 D7 -1.95290 0.00035 0.00000 -0.04533 -0.04516 -1.99806 D8 2.27124 0.00008 0.00000 -0.04925 -0.04931 2.22193 D9 -2.12442 -0.00017 0.00000 0.00120 0.00116 -2.12326 D10 0.01465 0.00011 0.00000 0.00827 0.00825 0.02290 D11 -3.13166 0.00012 0.00000 0.00725 0.00718 -3.12448 D12 1.01931 -0.00019 0.00000 -0.00104 -0.00104 1.01827 D13 -3.12481 0.00009 0.00000 0.00603 0.00605 -3.11876 D14 0.01206 0.00010 0.00000 0.00501 0.00498 0.01704 D15 0.09622 -0.00003 0.00000 -0.00543 -0.00539 0.09083 D16 -3.04846 -0.00003 0.00000 -0.00525 -0.00522 -3.05368 D17 -3.04741 0.00000 0.00000 -0.00329 -0.00329 -3.05070 D18 0.09109 0.00000 0.00000 -0.00312 -0.00312 0.08797 D19 0.18731 0.00002 0.00000 0.01512 0.01482 0.20213 D20 2.20822 0.00013 0.00000 0.02246 0.02228 2.23050 D21 -0.95537 0.00010 0.00000 0.01502 0.01494 -0.94042 D22 -2.23838 -0.00014 0.00000 -0.01055 -0.01073 -2.24911 D23 -0.21747 -0.00004 0.00000 -0.00321 -0.00327 -0.22074 D24 2.90213 -0.00007 0.00000 -0.01065 -0.01060 2.89153 D25 0.90775 -0.00016 0.00000 -0.00962 -0.00976 0.89799 D26 2.92865 -0.00006 0.00000 -0.00228 -0.00230 2.92636 D27 -0.23493 -0.00009 0.00000 -0.00972 -0.00963 -0.24456 D28 2.21936 -0.00043 0.00000 0.02749 0.02716 2.24653 D29 -0.89792 -0.00044 0.00000 0.02612 0.02583 -0.87209 D30 0.30565 -0.00002 0.00000 -0.00419 -0.00411 0.30154 D31 -2.81163 -0.00003 0.00000 -0.00556 -0.00544 -2.81708 D32 -2.81343 0.00001 0.00000 0.00344 0.00342 -2.81001 D33 0.35248 0.00000 0.00000 0.00207 0.00208 0.35456 D34 -1.45716 0.00038 0.00000 -0.02556 -0.02536 -1.48252 D35 1.69866 0.00043 0.00000 -0.02335 -0.02315 1.67551 D36 0.01495 -0.00008 0.00000 0.00469 0.00454 0.01950 D37 -3.11240 -0.00003 0.00000 0.00689 0.00675 -3.10565 D38 3.13329 -0.00012 0.00000 -0.00327 -0.00333 3.12996 D39 0.00593 -0.00007 0.00000 -0.00106 -0.00112 0.00481 D40 3.13597 -0.00005 0.00000 -0.00076 -0.00078 3.13518 D41 -0.00238 -0.00005 0.00000 -0.00095 -0.00096 -0.00334 D42 0.00996 -0.00005 0.00000 -0.00220 -0.00217 0.00779 D43 -3.12839 -0.00005 0.00000 -0.00239 -0.00235 -3.13074 D44 -0.21124 -0.00006 0.00000 0.00599 0.00594 -0.20530 D45 2.90654 -0.00005 0.00000 0.00733 0.00725 2.91379 D46 2.94512 -0.00005 0.00000 0.00465 0.00465 2.94977 D47 -0.22029 -0.00004 0.00000 0.00600 0.00596 -0.21433 D48 0.00163 0.00008 0.00000 0.00412 0.00410 0.00573 D49 -3.14056 0.00003 0.00000 0.00252 0.00250 -3.13806 D50 -3.11457 0.00006 0.00000 0.00264 0.00266 -3.11191 D51 0.02642 0.00001 0.00000 0.00105 0.00107 0.02749 Item Value Threshold Converged? Maximum Force 0.002927 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.163333 0.001800 NO RMS Displacement 0.032863 0.001200 NO Predicted change in Energy=-1.073854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.751683 -0.519897 0.848088 2 8 0 -2.204073 0.346642 1.814703 3 8 0 -3.081084 -1.879762 0.732240 4 6 0 1.241545 2.070750 0.232787 5 6 0 0.759350 1.053994 0.971910 6 6 0 1.007208 -0.352225 0.607088 7 6 0 2.160267 0.549664 -1.440531 8 6 0 2.009079 1.807279 -0.981286 9 1 0 1.080420 3.111597 0.507215 10 1 0 0.168981 1.227670 1.875515 11 1 0 2.723962 0.333482 -2.347159 12 1 0 2.444613 2.664551 -1.491591 13 6 0 1.556400 -0.604911 -0.751791 14 6 0 1.492120 -1.805365 -1.349085 15 1 0 1.036767 -2.674896 -0.898694 16 6 0 0.773115 -1.336163 1.489763 17 1 0 0.383851 -1.158920 2.482951 18 1 0 0.965654 -2.380004 1.290997 19 1 0 1.889980 -2.001125 -2.333400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408940 0.000000 3 O 1.403979 2.626357 0.000000 4 C 4.799574 4.165007 5.877169 0.000000 5 C 3.849652 3.161095 4.838730 1.346331 0.000000 6 C 3.770339 3.501296 4.366139 2.462889 1.473765 7 C 5.523494 5.448415 6.172099 2.440850 2.834923 8 C 5.605998 5.263237 6.514615 1.460308 2.438080 9 H 5.290459 4.488028 6.502494 1.088410 2.133719 10 H 3.555260 2.532053 4.639626 2.135352 1.093252 11 H 6.396917 6.450332 6.933953 3.445545 3.923653 12 H 6.528116 6.157480 7.491965 2.184824 3.391584 13 C 4.596348 4.651182 5.033275 2.868395 2.521587 14 C 4.948723 5.320012 5.025102 4.193968 3.754984 15 H 4.695489 5.195696 4.499875 4.882964 4.180998 16 C 3.674539 3.435268 3.965375 3.661485 2.445652 17 H 3.593424 3.067673 3.948465 4.028603 2.705778 18 H 4.180283 4.213791 4.115646 4.583136 3.454957 19 H 5.819015 6.283314 5.841606 4.856537 4.640814 6 7 8 9 10 6 C 0.000000 7 C 2.517080 0.000000 8 C 2.861841 1.347353 0.000000 9 H 3.466035 3.394597 2.186159 0.000000 10 H 2.192624 3.926967 3.447204 2.500429 0.000000 11 H 3.484969 1.089247 2.132778 4.308898 5.015822 12 H 3.946077 2.134528 1.088585 2.460915 4.310514 13 C 1.487284 1.473791 2.465004 3.952732 3.490848 14 C 2.484626 2.449682 3.667931 5.271799 4.620394 15 H 2.768222 3.457401 4.587167 5.954997 4.866138 16 C 1.342404 3.750621 4.185083 4.565349 2.662146 17 H 2.134992 4.633425 4.841553 4.756685 2.472035 18 H 2.140408 4.179869 4.877022 5.548439 3.740543 19 H 3.484914 2.716025 4.043060 5.904609 5.576909 11 12 13 14 15 11 H 0.000000 12 H 2.498782 0.000000 13 C 2.188374 3.467796 0.000000 14 C 2.662377 4.572494 1.342379 0.000000 15 H 3.740992 5.553670 2.139261 1.079946 0.000000 16 C 4.616870 5.261948 2.484518 2.965835 2.750717 17 H 5.570758 5.887500 3.485018 4.041120 3.762978 18 H 4.867323 5.947912 2.770004 2.752710 2.210603 19 H 2.479134 4.773342 2.135925 1.079579 1.800090 16 17 18 19 16 C 0.000000 17 H 1.081372 0.000000 18 H 1.079900 1.802858 0.000000 19 H 4.038086 5.116148 3.759546 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 16 0 2.654161 -0.228421 -0.575889 2 8 0 2.284448 -1.287356 0.276801 3 8 0 3.277706 1.025310 -0.473377 4 6 0 -1.831876 -1.844351 -0.028022 5 6 0 -0.852857 -1.226223 0.659034 6 6 0 -0.821023 0.239483 0.809615 7 6 0 -2.845102 0.276484 -0.686187 8 6 0 -2.887391 -1.070161 -0.675339 9 1 0 -1.873674 -2.927539 -0.125960 10 1 0 -0.044123 -1.784389 1.138200 11 1 0 -3.619571 0.871278 -1.168761 12 1 0 -3.697155 -1.626182 -1.144530 13 6 0 -1.738609 1.022343 -0.060544 14 6 0 -1.571198 2.332732 -0.298947 15 1 0 -0.762450 2.917978 0.112994 16 6 0 -0.018810 0.813215 1.720294 17 1 0 0.643102 0.249676 2.363458 18 1 0 0.023667 1.877544 1.898010 19 1 0 -2.232409 2.911610 -0.925997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5261166 0.5452587 0.4689669 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 320.7714717657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009763 -0.001045 0.001552 Ang= -1.14 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) = -0.143276372483E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9996 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 16 0.000884688 0.002850564 0.001159785 2 8 -0.000736804 -0.001095087 -0.000861840 3 8 -0.000346004 -0.001564268 -0.000033598 4 6 0.000335470 -0.000076119 -0.000601723 5 6 -0.000055283 0.000391749 -0.000231794 6 6 0.000281103 -0.000238594 0.000449777 7 6 -0.000099562 0.000466668 0.000148342 8 6 0.000033736 -0.000343306 0.000077325 9 1 -0.000035476 -0.000024325 -0.000065585 10 1 -0.000192047 -0.000451970 0.000027701 11 1 -0.000026907 0.000044869 -0.000006022 12 1 -0.000007746 -0.000029687 -0.000014771 13 6 -0.000047807 0.000373210 -0.000071981 14 6 0.000163843 -0.000038056 0.000052366 15 1 -0.000008798 0.000012315 0.000000009 16 6 -0.000078725 -0.000255976 0.000012818 17 1 -0.000113352 -0.000035983 -0.000061021 18 1 0.000056394 -0.000006784 0.000016540 19 1 -0.000006723 0.000020778 0.000003673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850564 RMS 0.000549856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707430 RMS 0.000271115 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01739 0.00057 0.00114 0.00130 0.00363 Eigenvalues --- 0.00492 0.00607 0.00898 0.01293 0.01646 Eigenvalues --- 0.01789 0.01821 0.01926 0.02125 0.02421 Eigenvalues --- 0.02484 0.02622 0.03228 0.04557 0.04704 Eigenvalues --- 0.08025 0.08575 0.08652 0.09910 0.10784 Eigenvalues --- 0.10891 0.11134 0.11319 0.11558 0.11783 Eigenvalues --- 0.13762 0.14846 0.18039 0.26015 0.26771 Eigenvalues --- 0.26998 0.27037 0.27439 0.27789 0.27926 Eigenvalues --- 0.28414 0.32055 0.33004 0.35877 0.41231 Eigenvalues --- 0.46358 0.51415 0.52902 0.63775 0.76282 Eigenvalues --- 0.78263 Eigenvectors required to have negative eigenvalues: D9 D12 D34 D35 A9 1 -0.32365 -0.32269 0.29411 0.28433 -0.26945 A14 A8 A13 D20 D21 1 0.23433 0.22069 -0.21942 0.21664 0.21424 RFO step: Lambda0=6.168639157D-05 Lambda=-3.94638684D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01849294 RMS(Int)= 0.00012306 Iteration 2 RMS(Cart)= 0.00014016 RMS(Int)= 0.00003024 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66251 -0.00165 0.00000 0.00136 0.00138 2.66389 R2 2.65314 0.00171 0.00000 0.00033 0.00034 2.65348 R3 5.97360 0.00015 0.00000 0.04542 0.04545 6.01905 R4 8.25081 0.00002 0.00000 -0.03117 -0.03120 8.21961 R5 2.54420 0.00033 0.00000 0.00017 0.00018 2.54437 R6 2.75958 -0.00033 0.00000 -0.00027 -0.00026 2.75932 R7 2.05680 -0.00003 0.00000 0.00010 0.00010 2.05689 R8 2.78501 0.00001 0.00000 -0.00034 -0.00035 2.78466 R9 2.06595 0.00005 0.00000 -0.00026 -0.00026 2.06569 R10 2.81056 0.00008 0.00000 0.00023 0.00022 2.81078 R11 2.53678 0.00022 0.00000 0.00002 0.00002 2.53680 R12 2.54613 -0.00061 0.00000 -0.00100 -0.00100 2.54513 R13 2.05838 -0.00002 0.00000 0.00007 0.00007 2.05845 R14 2.78506 0.00001 0.00000 0.00003 0.00002 2.78508 R15 2.05713 -0.00002 0.00000 0.00001 0.00001 2.05714 R16 2.53673 -0.00003 0.00000 0.00004 0.00004 2.53677 R17 2.04080 -0.00001 0.00000 0.00014 0.00014 2.04094 R18 2.04011 -0.00001 0.00000 -0.00005 -0.00005 2.04006 R19 2.04350 -0.00002 0.00000 -0.00030 -0.00030 2.04320 R20 2.04071 0.00001 0.00000 0.00014 0.00014 2.04085 A1 2.40909 -0.00014 0.00000 0.00043 0.00057 2.40966 A2 1.89555 -0.00015 0.00000 -0.01200 -0.01197 1.88358 A3 0.98100 0.00012 0.00000 0.01189 0.01189 0.99289 A4 2.10413 0.00016 0.00000 0.00049 0.00049 2.10463 A5 2.13030 -0.00005 0.00000 -0.00036 -0.00036 2.12993 A6 2.04875 -0.00011 0.00000 -0.00013 -0.00013 2.04863 A7 2.27985 -0.00003 0.00000 -0.00733 -0.00739 2.27246 A8 1.58095 0.00018 0.00000 -0.00351 -0.00351 1.57743 A9 0.80784 -0.00030 0.00000 0.01079 0.01083 0.81867 A10 2.12288 -0.00009 0.00000 0.00003 -0.00001 2.12286 A11 2.12609 0.00036 0.00000 0.00286 0.00293 2.12902 A12 2.03421 -0.00028 0.00000 -0.00288 -0.00292 2.03129 A13 1.74087 -0.00015 0.00000 0.00936 0.00932 1.75019 A14 1.88863 0.00027 0.00000 -0.02114 -0.02114 1.86749 A15 1.11679 -0.00003 0.00000 0.01186 0.01187 1.12866 A16 2.03799 -0.00030 0.00000 -0.00282 -0.00282 2.03517 A17 2.10282 0.00022 0.00000 0.00300 0.00293 2.10574 A18 2.14198 0.00008 0.00000 -0.00013 -0.00006 2.14192 A19 2.12589 -0.00007 0.00000 0.00025 0.00026 2.12615 A20 2.12464 0.00006 0.00000 -0.00071 -0.00073 2.12391 A21 2.03257 0.00001 0.00000 0.00044 0.00044 2.03301 A22 2.10686 -0.00003 0.00000 -0.00096 -0.00097 2.10590 A23 2.04647 0.00004 0.00000 0.00048 0.00049 2.04696 A24 2.12985 -0.00001 0.00000 0.00048 0.00048 2.13033 A25 2.03217 0.00019 0.00000 0.00017 0.00014 2.03231 A26 2.14217 -0.00006 0.00000 -0.00004 -0.00002 2.14215 A27 2.10861 -0.00013 0.00000 -0.00013 -0.00011 2.10850 A28 2.15875 0.00000 0.00000 -0.00028 -0.00028 2.15847 A29 2.15340 -0.00002 0.00000 0.00004 0.00004 2.15344 A30 1.97103 0.00002 0.00000 0.00024 0.00024 1.97127 A31 2.14903 0.00003 0.00000 0.00049 0.00049 2.14952 A32 2.16081 -0.00002 0.00000 -0.00042 -0.00042 2.16039 A33 1.97324 -0.00001 0.00000 -0.00005 -0.00005 1.97318 D1 1.85458 -0.00013 0.00000 -0.01360 -0.01356 1.84103 D2 -1.30513 -0.00002 0.00000 -0.00218 -0.00215 -1.30728 D3 1.59761 -0.00023 0.00000 -0.00199 -0.00196 1.59564 D4 -0.74824 -0.00029 0.00000 0.00849 0.00844 -0.73980 D5 -2.97353 0.00015 0.00000 0.01655 0.01648 -2.95705 D6 0.14028 -0.00022 0.00000 -0.00176 -0.00179 0.13849 D7 -1.99806 0.00009 0.00000 0.00549 0.00550 -1.99256 D8 2.22193 0.00010 0.00000 -0.00366 -0.00354 2.21839 D9 -2.12326 -0.00016 0.00000 0.01355 0.01352 -2.10973 D10 0.02290 0.00002 0.00000 -0.00235 -0.00233 0.02057 D11 -3.12448 0.00003 0.00000 -0.00121 -0.00119 -3.12567 D12 1.01827 -0.00016 0.00000 0.01516 0.01513 1.03340 D13 -3.11876 0.00002 0.00000 -0.00074 -0.00073 -3.11948 D14 0.01704 0.00003 0.00000 0.00040 0.00042 0.01746 D15 0.09083 0.00002 0.00000 0.00615 0.00614 0.09697 D16 -3.05368 -0.00001 0.00000 0.00555 0.00554 -3.04814 D17 -3.05070 0.00002 0.00000 0.00461 0.00460 -3.04609 D18 0.08797 -0.00001 0.00000 0.00401 0.00401 0.09198 D19 0.20213 -0.00001 0.00000 -0.00118 -0.00118 0.20095 D20 2.23050 0.00008 0.00000 -0.02180 -0.02182 2.20868 D21 -0.94042 0.00013 0.00000 -0.02005 -0.02008 -0.96050 D22 -2.24911 -0.00009 0.00000 0.01250 0.01253 -2.23657 D23 -0.22074 0.00000 0.00000 -0.00812 -0.00811 -0.22885 D24 2.89153 0.00005 0.00000 -0.00637 -0.00637 2.88516 D25 0.89799 -0.00010 0.00000 0.01140 0.01143 0.90942 D26 2.92636 0.00000 0.00000 -0.00922 -0.00921 2.91715 D27 -0.24456 0.00004 0.00000 -0.00747 -0.00747 -0.25203 D28 2.24653 -0.00016 0.00000 0.01091 0.01097 2.25750 D29 -0.87209 -0.00019 0.00000 0.01066 0.01073 -0.86136 D30 0.30154 0.00002 0.00000 0.01496 0.01495 0.31649 D31 -2.81708 -0.00001 0.00000 0.01472 0.01470 -2.80238 D32 -2.81001 -0.00004 0.00000 0.01312 0.01311 -2.79690 D33 0.35456 -0.00007 0.00000 0.01287 0.01286 0.36742 D34 -1.48252 0.00028 0.00000 -0.01920 -0.01917 -1.50169 D35 1.67551 0.00024 0.00000 -0.01999 -0.01996 1.65555 D36 0.01950 -0.00005 0.00000 -0.00145 -0.00147 0.01803 D37 -3.10565 -0.00009 0.00000 -0.00225 -0.00226 -3.10792 D38 3.12996 -0.00001 0.00000 0.00036 0.00034 3.13031 D39 0.00481 -0.00005 0.00000 -0.00044 -0.00045 0.00436 D40 3.13518 -0.00005 0.00000 -0.00046 -0.00046 3.13473 D41 -0.00334 -0.00001 0.00000 0.00017 0.00017 -0.00317 D42 0.00779 -0.00003 0.00000 0.00153 0.00153 0.00931 D43 -3.13074 0.00001 0.00000 0.00216 0.00215 -3.12859 D44 -0.20530 -0.00004 0.00000 -0.01224 -0.01222 -0.21752 D45 2.91379 -0.00001 0.00000 -0.01200 -0.01198 2.90181 D46 2.94977 -0.00002 0.00000 -0.01034 -0.01034 2.93943 D47 -0.21433 0.00001 0.00000 -0.01010 -0.01010 -0.22442 D48 0.00573 0.00003 0.00000 0.00254 0.00254 0.00827 D49 -3.13806 0.00001 0.00000 0.00108 0.00108 -3.13697 D50 -3.11191 -0.00001 0.00000 0.00228 0.00228 -3.10963 D51 0.02749 -0.00003 0.00000 0.00082 0.00082 0.02831 Item Value Threshold Converged? Maximum Force 0.001707 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.067325 0.001800 NO RMS Displacement 0.018522 0.001200 NO Predicted change in Energy= 1.113129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.747502 -0.531094 0.820998 2 8 0 -2.228254 0.344350 1.796264 3 8 0 -3.051024 -1.896579 0.698537 4 6 0 1.245610 2.072319 0.233946 5 6 0 0.766208 1.057831 0.978156 6 6 0 1.013300 -0.349347 0.617278 7 6 0 2.157794 0.547409 -1.437653 8 6 0 2.011642 1.805717 -0.980225 9 1 0 1.084273 3.113973 0.505379 10 1 0 0.177723 1.231168 1.882888 11 1 0 2.719768 0.327633 -2.344530 12 1 0 2.449417 2.661031 -1.491905 13 6 0 1.548003 -0.603095 -0.747300 14 6 0 1.466319 -1.800888 -1.347848 15 1 0 1.004051 -2.666551 -0.896875 16 6 0 0.790583 -1.332465 1.503820 17 1 0 0.411734 -1.155077 2.500830 18 1 0 0.982475 -2.376261 1.303797 19 1 0 1.854353 -1.997713 -2.335839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409668 0.000000 3 O 1.404162 2.627492 0.000000 4 C 4.802847 4.182636 5.867628 0.000000 5 C 3.859474 3.185146 4.835078 1.346425 0.000000 6 C 3.770699 3.518365 4.349628 2.462799 1.473580 7 C 5.506960 5.453152 6.137440 2.439605 2.834285 8 C 5.599513 5.274581 6.492752 1.460169 2.438379 9 H 5.297983 4.506665 6.499509 1.088461 2.133635 10 H 3.576328 2.565672 4.648688 2.137037 1.093115 11 H 6.375659 6.452083 6.892708 3.444650 3.922987 12 H 6.522819 6.169253 7.471593 2.185017 3.391850 13 C 4.573413 4.650535 4.991452 2.865681 2.519340 14 C 4.906380 5.304466 4.960166 4.189573 3.751363 15 H 4.646011 5.173617 4.425136 4.877909 4.176521 16 C 3.691408 3.465632 3.965432 3.662265 2.447537 17 H 3.632075 3.116766 3.973510 4.031154 2.709456 18 H 4.189328 4.237101 4.106769 4.582978 3.456270 19 H 5.770066 6.263163 5.768916 4.851755 4.637130 6 7 8 9 10 6 C 0.000000 7 C 2.517295 0.000000 8 C 2.862342 1.346826 0.000000 9 H 3.465853 3.393386 2.185993 0.000000 10 H 2.190431 3.926092 3.448301 2.502862 0.000000 11 H 3.484629 1.089285 2.132488 4.308192 5.014921 12 H 3.946322 2.134335 1.088589 2.461284 4.312115 13 C 1.487403 1.473802 2.464060 3.949790 3.487130 14 C 2.484737 2.449633 3.666078 5.266523 4.614272 15 H 2.768064 3.457326 4.585124 5.948714 4.858201 16 C 1.342417 3.749061 4.184454 4.566612 2.662989 17 H 2.135147 4.632368 4.841875 4.760139 2.476042 18 H 2.140243 4.176694 4.874924 5.548919 3.741192 19 H 3.485022 2.715964 4.040855 5.898718 5.570855 11 12 13 14 15 11 H 0.000000 12 H 2.498961 0.000000 13 C 2.188706 3.467204 0.000000 14 C 2.663665 4.571210 1.342401 0.000000 15 H 3.742262 5.552141 2.139183 1.080019 0.000000 16 C 4.613836 5.260620 2.484594 2.967836 2.754758 17 H 5.568031 5.887001 3.485131 4.042468 3.765607 18 H 4.862049 5.944930 2.769646 2.756153 2.219841 19 H 2.481180 4.771816 2.135947 1.079554 1.800270 16 17 18 19 16 C 0.000000 17 H 1.081214 0.000000 18 H 1.079973 1.802755 0.000000 19 H 4.039448 5.117085 3.761705 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 16 0 2.647251 -0.228820 -0.579862 2 8 0 2.292220 -1.304635 0.259030 3 8 0 3.255356 1.031306 -0.461708 4 6 0 -1.845711 -1.837268 -0.038081 5 6 0 -0.866624 -1.232857 0.661159 6 6 0 -0.822712 0.231235 0.822237 7 6 0 -2.833543 0.295774 -0.690762 8 6 0 -2.890727 -1.049829 -0.686136 9 1 0 -1.895856 -2.919374 -0.144286 10 1 0 -0.065119 -1.798828 1.142997 11 1 0 -3.599237 0.901496 -1.173833 12 1 0 -3.704297 -1.595224 -1.161188 13 6 0 -1.719822 1.025570 -0.059008 14 6 0 -1.528555 2.331975 -0.301414 15 1 0 -0.712209 2.904699 0.113323 16 6 0 -0.029381 0.794476 1.747152 17 1 0 0.617804 0.223257 2.398214 18 1 0 0.019955 1.857923 1.928781 19 1 0 -2.175214 2.919338 -0.935665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5181095 0.5472804 0.4713300 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 320.7840325434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003557 0.000563 0.002000 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142984791370E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9996 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 16 0.001108030 0.003222303 0.001668027 2 8 -0.000954939 -0.001657910 -0.001438830 3 8 -0.000259814 -0.001380514 0.000020672 4 6 0.000221869 0.000027051 -0.000091412 5 6 -0.000222197 0.000271396 -0.000013533 6 6 0.000261984 -0.000402390 0.000033157 7 6 -0.000068198 -0.000037960 -0.000177486 8 6 -0.000054002 0.000144945 0.000161644 9 1 -0.000059081 -0.000024028 -0.000068789 10 1 -0.000117020 -0.000105589 -0.000024844 11 1 -0.000020892 -0.000004842 0.000018785 12 1 0.000007137 -0.000014439 0.000022513 13 6 0.000179778 -0.000069911 -0.000096827 14 6 0.000059413 0.000045153 0.000132278 15 1 0.000043261 0.000009036 -0.000000347 16 6 -0.000081908 -0.000039694 -0.000134009 17 1 -0.000134495 -0.000012021 -0.000040825 18 1 0.000100163 0.000019091 0.000031906 19 1 -0.000009089 0.000010322 -0.000002080 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222303 RMS 0.000631954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002412041 RMS 0.000298236 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01008 0.00035 0.00060 0.00116 0.00253 Eigenvalues --- 0.00468 0.00609 0.00899 0.01292 0.01643 Eigenvalues --- 0.01796 0.01822 0.01926 0.02127 0.02422 Eigenvalues --- 0.02483 0.02624 0.03228 0.04566 0.04707 Eigenvalues --- 0.08019 0.08576 0.08653 0.09976 0.10790 Eigenvalues --- 0.10923 0.11135 0.11322 0.11560 0.11816 Eigenvalues --- 0.13801 0.14834 0.18040 0.26019 0.26771 Eigenvalues --- 0.26998 0.27037 0.27439 0.27789 0.27926 Eigenvalues --- 0.28414 0.32196 0.33027 0.35883 0.41323 Eigenvalues --- 0.46380 0.51416 0.52887 0.63778 0.76285 Eigenvalues --- 0.78261 Eigenvectors required to have negative eigenvalues: R4 A2 R3 A8 D9 1 -0.35582 -0.32270 0.31961 0.26664 -0.25869 D12 A3 D34 A9 D29 1 -0.25220 0.23773 0.21496 -0.20980 -0.20516 RFO step: Lambda0=8.989640440D-05 Lambda=-2.57099540D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.06854000 RMS(Int)= 0.00255880 Iteration 2 RMS(Cart)= 0.00287379 RMS(Int)= 0.00074228 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00074224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66389 -0.00241 0.00000 0.00383 0.00479 2.66868 R2 2.65348 0.00156 0.00000 -0.00016 0.00073 2.65421 R3 6.01905 0.00012 0.00000 -0.16075 -0.15988 5.85918 R4 8.21961 -0.00006 0.00000 0.20712 0.20610 8.42570 R5 2.54437 0.00010 0.00000 -0.00090 -0.00083 2.54354 R6 2.75932 -0.00010 0.00000 0.00024 0.00043 2.75975 R7 2.05689 -0.00003 0.00000 0.00001 0.00001 2.05690 R8 2.78466 0.00026 0.00000 -0.00248 -0.00312 2.78155 R9 2.06569 0.00003 0.00000 0.00164 0.00164 2.06733 R10 2.81078 0.00008 0.00000 0.00021 0.00004 2.81083 R11 2.53680 -0.00005 0.00000 0.00027 0.00027 2.53707 R12 2.54513 0.00014 0.00000 -0.00113 -0.00101 2.54412 R13 2.05845 -0.00003 0.00000 0.00030 0.00030 2.05875 R14 2.78508 0.00004 0.00000 0.00044 0.00037 2.78546 R15 2.05714 -0.00002 0.00000 0.00010 0.00010 2.05723 R16 2.53677 -0.00012 0.00000 0.00033 0.00033 2.53710 R17 2.04094 -0.00003 0.00000 -0.00029 -0.00029 2.04065 R18 2.04006 0.00000 0.00000 -0.00001 -0.00001 2.04005 R19 2.04320 0.00001 0.00000 0.00074 0.00074 2.04394 R20 2.04085 -0.00001 0.00000 -0.00046 -0.00046 2.04039 A1 2.40966 -0.00020 0.00000 0.00706 0.01082 2.42048 A2 1.88358 -0.00002 0.00000 0.05262 0.05293 1.93651 A3 0.99289 0.00014 0.00000 -0.06487 -0.06511 0.92778 A4 2.10463 0.00004 0.00000 -0.00056 -0.00058 2.10405 A5 2.12993 0.00000 0.00000 0.00048 0.00049 2.13042 A6 2.04863 -0.00004 0.00000 0.00008 0.00009 2.04872 A7 2.27246 -0.00007 0.00000 0.05070 0.04926 2.32172 A8 1.57743 0.00018 0.00000 0.00106 0.00020 1.57763 A9 0.81867 -0.00015 0.00000 -0.05981 -0.05792 0.76075 A10 2.12286 -0.00006 0.00000 0.00299 0.00252 2.12538 A11 2.12902 0.00013 0.00000 -0.00470 -0.00247 2.12655 A12 2.03129 -0.00007 0.00000 0.00171 -0.00005 2.03125 A13 1.75019 -0.00028 0.00000 -0.03794 -0.03890 1.71128 A14 1.86749 0.00030 0.00000 0.06943 0.07014 1.93763 A15 1.12866 -0.00004 0.00000 -0.02949 -0.02926 1.09940 A16 2.03517 0.00000 0.00000 0.00196 0.00260 2.03777 A17 2.10574 -0.00003 0.00000 -0.00116 -0.00261 2.10313 A18 2.14192 0.00004 0.00000 -0.00091 -0.00009 2.14183 A19 2.12615 0.00002 0.00000 -0.00054 -0.00046 2.12570 A20 2.12391 -0.00001 0.00000 0.00195 0.00178 2.12569 A21 2.03301 -0.00001 0.00000 -0.00139 -0.00131 2.03171 A22 2.10590 0.00005 0.00000 0.00013 0.00021 2.10611 A23 2.04696 -0.00003 0.00000 -0.00054 -0.00058 2.04637 A24 2.13033 -0.00002 0.00000 0.00040 0.00036 2.13069 A25 2.03231 0.00000 0.00000 0.00208 0.00160 2.03390 A26 2.14215 -0.00003 0.00000 -0.00081 -0.00057 2.14158 A27 2.10850 0.00004 0.00000 -0.00118 -0.00094 2.10756 A28 2.15847 0.00001 0.00000 0.00026 0.00026 2.15873 A29 2.15344 -0.00001 0.00000 0.00015 0.00015 2.15359 A30 1.97127 0.00000 0.00000 -0.00040 -0.00040 1.97087 A31 2.14952 0.00000 0.00000 -0.00192 -0.00192 2.14760 A32 2.16039 -0.00001 0.00000 0.00098 0.00098 2.16137 A33 1.97318 0.00000 0.00000 0.00092 0.00092 1.97410 D1 1.84103 -0.00006 0.00000 0.08166 0.08215 1.92317 D2 -1.30728 -0.00007 0.00000 0.01053 0.01084 -1.29643 D3 1.59564 -0.00018 0.00000 -0.03621 -0.03578 1.55987 D4 -0.73980 -0.00024 0.00000 -0.08366 -0.08465 -0.82445 D5 -2.95705 -0.00003 0.00000 -0.12678 -0.12921 -3.08627 D6 0.13849 -0.00008 0.00000 -0.04005 -0.03994 0.09855 D7 -1.99256 -0.00006 0.00000 -0.05242 -0.05179 -2.04435 D8 2.21839 0.00001 0.00000 -0.02293 -0.02166 2.19672 D9 -2.10973 -0.00012 0.00000 -0.06786 -0.06849 -2.17823 D10 0.02057 0.00003 0.00000 0.00188 0.00198 0.02255 D11 -3.12567 0.00001 0.00000 0.00362 0.00359 -3.12209 D12 1.03340 -0.00014 0.00000 -0.06934 -0.06989 0.96352 D13 -3.11948 0.00001 0.00000 0.00041 0.00059 -3.11889 D14 0.01746 -0.00001 0.00000 0.00215 0.00219 0.01966 D15 0.09697 -0.00002 0.00000 -0.01011 -0.01027 0.08670 D16 -3.04814 -0.00001 0.00000 -0.01262 -0.01264 -3.06078 D17 -3.04609 0.00000 0.00000 -0.00870 -0.00894 -3.05504 D18 0.09198 0.00001 0.00000 -0.01122 -0.01131 0.08067 D19 0.20095 -0.00015 0.00000 0.03312 0.03140 0.23235 D20 2.20868 0.00003 0.00000 0.09307 0.09166 2.30034 D21 -0.96050 0.00006 0.00000 0.08889 0.08771 -0.87279 D22 -2.23657 -0.00017 0.00000 -0.04036 -0.04070 -2.27727 D23 -0.22885 0.00000 0.00000 0.01959 0.01957 -0.20928 D24 2.88516 0.00004 0.00000 0.01542 0.01561 2.90077 D25 0.90942 -0.00015 0.00000 -0.04199 -0.04221 0.86721 D26 2.91715 0.00002 0.00000 0.01797 0.01805 2.93520 D27 -0.25203 0.00006 0.00000 0.01379 0.01410 -0.23793 D28 2.25750 -0.00019 0.00000 -0.03280 -0.03270 2.22480 D29 -0.86136 -0.00018 0.00000 -0.03767 -0.03750 -0.89887 D30 0.31649 -0.00003 0.00000 -0.03253 -0.03257 0.28391 D31 -2.80238 -0.00002 0.00000 -0.03740 -0.03738 -2.83976 D32 -2.79690 -0.00007 0.00000 -0.02825 -0.02848 -2.82538 D33 0.36742 -0.00006 0.00000 -0.03313 -0.03329 0.33413 D34 -1.50169 0.00031 0.00000 0.06445 0.06527 -1.43642 D35 1.65555 0.00029 0.00000 0.06574 0.06656 1.72211 D36 0.01803 -0.00006 0.00000 -0.00126 -0.00179 0.01624 D37 -3.10792 -0.00008 0.00000 0.00004 -0.00049 -3.10841 D38 3.13031 -0.00002 0.00000 -0.00565 -0.00594 3.12437 D39 0.00436 -0.00004 0.00000 -0.00436 -0.00465 -0.00029 D40 3.13473 0.00001 0.00000 -0.00342 -0.00329 3.13144 D41 -0.00317 0.00000 0.00000 -0.00078 -0.00080 -0.00398 D42 0.00931 -0.00002 0.00000 -0.00462 -0.00455 0.00476 D43 -3.12859 -0.00003 0.00000 -0.00197 -0.00206 -3.13065 D44 -0.21752 0.00004 0.00000 0.02587 0.02603 -0.19149 D45 2.90181 0.00003 0.00000 0.03065 0.03074 2.93255 D46 2.93943 0.00001 0.00000 0.02473 0.02482 2.96425 D47 -0.22442 0.00000 0.00000 0.02951 0.02953 -0.19489 D48 0.00827 -0.00004 0.00000 -0.00024 -0.00029 0.00798 D49 -3.13697 -0.00002 0.00000 0.00097 0.00093 -3.13604 D50 -3.10963 -0.00002 0.00000 -0.00537 -0.00532 -3.11495 D51 0.02831 0.00000 0.00000 -0.00415 -0.00411 0.02421 Item Value Threshold Converged? Maximum Force 0.002412 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.297396 0.001800 NO RMS Displacement 0.069650 0.001200 NO Predicted change in Energy=-9.530771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.774134 -0.501668 0.936644 2 8 0 -2.119630 0.306523 1.892036 3 8 0 -3.208399 -1.830256 0.798720 4 6 0 1.228399 2.068829 0.217219 5 6 0 0.738134 1.048585 0.945516 6 6 0 0.993693 -0.355102 0.583669 7 6 0 2.181576 0.555697 -1.442005 8 6 0 2.015835 1.811317 -0.985440 9 1 0 1.059762 3.108422 0.492116 10 1 0 0.130762 1.217265 1.839635 11 1 0 2.757348 0.343600 -2.342223 12 1 0 2.450862 2.672199 -1.490191 13 6 0 1.578359 -0.604155 -0.761162 14 6 0 1.550655 -1.809252 -1.352331 15 1 0 1.100385 -2.684280 -0.907702 16 6 0 0.737782 -1.341544 1.457691 17 1 0 0.327203 -1.165111 2.442664 18 1 0 0.932122 -2.385137 1.260312 19 1 0 1.975757 -2.003572 -2.325446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412205 0.000000 3 O 1.404548 2.635637 0.000000 4 C 4.810956 4.137636 5.935165 0.000000 5 C 3.839192 3.100544 4.887167 1.345984 0.000000 6 C 3.787162 3.441271 4.458689 2.462685 1.471931 7 C 5.597773 5.447778 6.305986 2.439496 2.833147 8 C 5.655804 5.257979 6.613388 1.460396 2.437801 9 H 5.284801 4.463065 6.534657 1.088467 2.133528 10 H 3.494074 2.428263 4.639061 2.135930 1.093984 11 H 6.485580 6.458733 7.083877 3.444538 3.922175 12 H 6.577503 6.158350 7.585410 2.184885 3.391493 13 C 4.673034 4.641542 5.181661 2.867846 2.519976 14 C 5.064877 5.336048 5.222649 4.196051 3.755998 15 H 4.814282 5.210752 4.712416 4.886091 4.183291 16 C 3.648348 3.327098 4.030562 3.661983 2.444390 17 H 3.510918 2.907901 3.955433 4.027794 2.703843 18 H 4.169958 4.117923 4.202960 4.584063 3.453574 19 H 5.954697 6.316319 6.055240 4.858821 4.641828 6 7 8 9 10 6 C 0.000000 7 C 2.518726 0.000000 8 C 2.863608 1.346292 0.000000 9 H 3.465364 3.393478 2.186259 0.000000 10 H 2.189621 3.925897 3.447818 2.501064 0.000000 11 H 3.487049 1.089445 2.131875 4.308075 5.014995 12 H 3.948264 2.134108 1.088641 2.460689 4.311315 13 C 1.487425 1.474000 2.464993 3.952578 3.489592 14 C 2.484523 2.449303 3.668722 5.275080 4.622179 15 H 2.767787 3.457153 4.588517 5.959575 4.869300 16 C 1.342562 3.753972 4.188418 4.564888 2.657416 17 H 2.134522 4.635788 4.843811 4.754404 2.465350 18 H 2.140718 4.184753 4.881400 5.548477 3.735651 19 H 3.484947 2.715270 4.043588 5.908484 5.579041 11 12 13 14 15 11 H 0.000000 12 H 2.498452 0.000000 13 C 2.188152 3.468031 0.000000 14 C 2.659091 4.573049 1.342575 0.000000 15 H 3.737838 5.554723 2.139359 1.079867 0.000000 16 C 4.621440 5.266383 2.484678 2.962387 2.743995 17 H 5.574671 5.890859 3.484905 4.039026 3.759074 18 H 4.873983 5.953863 2.770537 2.745930 2.195014 19 H 2.473941 4.773490 2.136183 1.079549 1.799899 16 17 18 19 16 C 0.000000 17 H 1.081607 0.000000 18 H 1.079727 1.803426 0.000000 19 H 4.035219 5.114256 3.753989 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 16 0 2.688041 -0.232164 -0.554452 2 8 0 2.259063 -1.219245 0.359863 3 8 0 3.370573 0.995292 -0.538443 4 6 0 -1.810665 -1.854973 -0.031536 5 6 0 -0.829696 -1.213151 0.629856 6 6 0 -0.823989 0.251332 0.777642 7 6 0 -2.888712 0.239752 -0.664844 8 6 0 -2.898879 -1.106463 -0.654657 9 1 0 -1.830544 -2.939161 -0.125879 10 1 0 0.004793 -1.751323 1.088986 11 1 0 -3.686077 0.816252 -1.132549 12 1 0 -3.703694 -1.682024 -1.108684 13 6 0 -1.788928 1.012649 -0.060046 14 6 0 -1.671953 2.331148 -0.284513 15 1 0 -0.872813 2.938044 0.114440 16 6 0 -0.004073 0.843947 1.660260 17 1 0 0.688607 0.294270 2.283096 18 1 0 0.023626 1.909281 1.833781 19 1 0 -2.368268 2.895462 -0.886278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5560515 0.5340603 0.4598857 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 320.5068459453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.010955 -0.001031 -0.005662 Ang= 1.42 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) = -0.143544903348E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9996 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 16 0.002120645 0.004000696 0.002852489 2 8 -0.002816666 -0.003521819 -0.003030635 3 8 0.000174779 -0.000253906 0.000515533 4 6 0.000613359 0.000339119 -0.000741517 5 6 -0.000607426 0.001146437 0.000428466 6 6 0.000967988 -0.001179872 -0.000127594 7 6 -0.000042388 -0.000826364 -0.000385718 8 6 -0.000370170 0.000831155 0.000509818 9 1 -0.000036426 -0.000076447 -0.000088940 10 1 -0.000163157 -0.000264761 0.000179768 11 1 0.000035100 0.000030438 0.000064324 12 1 0.000058054 -0.000052179 0.000028534 13 6 0.000131053 0.000032270 -0.000169024 14 6 0.000066475 0.000060166 -0.000032364 15 1 0.000007177 0.000020890 -0.000009507 16 6 -0.000040855 -0.000332988 0.000018496 17 1 -0.000228913 -0.000001644 -0.000069072 18 1 0.000135136 0.000011058 0.000048158 19 1 -0.000003763 0.000037749 0.000008785 ------------------------------------------------------------------- Cartesian Forces: Max 0.004000696 RMS 0.001076889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004943106 RMS 0.000557970 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00947 0.00053 0.00071 0.00134 0.00263 Eigenvalues --- 0.00466 0.00623 0.00900 0.01290 0.01640 Eigenvalues --- 0.01790 0.01820 0.01924 0.02127 0.02416 Eigenvalues --- 0.02474 0.02618 0.03226 0.04507 0.04694 Eigenvalues --- 0.07899 0.08572 0.08652 0.09755 0.10747 Eigenvalues --- 0.10827 0.11132 0.11312 0.11555 0.11720 Eigenvalues --- 0.13632 0.14849 0.18037 0.25997 0.26770 Eigenvalues --- 0.26998 0.27037 0.27431 0.27789 0.27925 Eigenvalues --- 0.28412 0.32250 0.32940 0.35852 0.40863 Eigenvalues --- 0.46239 0.51375 0.52901 0.63764 0.76272 Eigenvalues --- 0.78263 Eigenvectors required to have negative eigenvalues: D9 D12 A2 A8 D34 1 -0.29680 -0.29122 -0.28055 0.27237 0.26170 A9 D35 D29 D28 A13 1 -0.25587 0.24798 -0.24398 -0.23213 -0.22348 RFO step: Lambda0=2.641561682D-04 Lambda=-1.47760181D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05372094 RMS(Int)= 0.00068318 Iteration 2 RMS(Cart)= 0.00110659 RMS(Int)= 0.00018237 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00018237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66868 -0.00494 0.00000 0.00093 0.00095 2.66963 R2 2.65421 0.00066 0.00000 -0.00714 -0.00714 2.64707 R3 5.85918 0.00075 0.00000 0.05817 0.05817 5.91735 R4 8.42570 -0.00034 0.00000 0.00821 0.00820 8.43391 R5 2.54354 0.00065 0.00000 0.00042 0.00038 2.54392 R6 2.75975 -0.00028 0.00000 -0.00087 -0.00079 2.75896 R7 2.05690 -0.00009 0.00000 -0.00028 -0.00028 2.05662 R8 2.78155 0.00105 0.00000 0.00058 0.00046 2.78201 R9 2.06733 0.00020 0.00000 -0.00074 -0.00074 2.06659 R10 2.81083 0.00020 0.00000 0.00034 0.00022 2.81104 R11 2.53707 0.00026 0.00000 -0.00041 -0.00041 2.53667 R12 2.54412 0.00087 0.00000 0.00224 0.00238 2.54651 R13 2.05875 -0.00004 0.00000 -0.00070 -0.00070 2.05805 R14 2.78546 -0.00005 0.00000 0.00045 0.00051 2.78597 R15 2.05723 -0.00003 0.00000 -0.00015 -0.00015 2.05708 R16 2.53710 -0.00009 0.00000 -0.00060 -0.00060 2.53650 R17 2.04065 -0.00002 0.00000 -0.00010 -0.00010 2.04055 R18 2.04005 -0.00002 0.00000 0.00000 0.00000 2.04005 R19 2.04394 0.00002 0.00000 0.00011 0.00011 2.04405 R20 2.04039 0.00000 0.00000 -0.00002 -0.00002 2.04037 A1 2.42048 -0.00047 0.00000 0.00972 0.00999 2.43047 A2 1.93651 0.00028 0.00000 0.01802 0.01782 1.95433 A3 0.92778 0.00036 0.00000 -0.00759 -0.00775 0.92003 A4 2.10405 -0.00005 0.00000 -0.00133 -0.00153 2.10252 A5 2.13042 0.00006 0.00000 0.00051 0.00061 2.13104 A6 2.04872 0.00000 0.00000 0.00081 0.00091 2.04963 A7 2.32172 -0.00009 0.00000 0.02114 0.02089 2.34261 A8 1.57763 0.00022 0.00000 -0.03793 -0.03780 1.53983 A9 0.76075 -0.00011 0.00000 0.04093 0.04085 0.80160 A10 2.12538 -0.00018 0.00000 0.00004 0.00005 2.12543 A11 2.12655 0.00035 0.00000 -0.00322 -0.00364 2.12291 A12 2.03125 -0.00018 0.00000 0.00316 0.00352 2.03477 A13 1.71128 -0.00079 0.00000 0.03464 0.03470 1.74599 A14 1.93763 0.00061 0.00000 -0.04847 -0.04828 1.88935 A15 1.09940 0.00003 0.00000 0.01300 0.01310 1.11249 A16 2.03777 0.00005 0.00000 -0.00437 -0.00451 2.03326 A17 2.10313 -0.00023 0.00000 0.00412 0.00394 2.10707 A18 2.14183 0.00018 0.00000 0.00033 0.00065 2.14248 A19 2.12570 -0.00008 0.00000 0.00011 0.00014 2.12584 A20 2.12569 0.00009 0.00000 -0.00198 -0.00204 2.12365 A21 2.03171 -0.00001 0.00000 0.00184 0.00187 2.03358 A22 2.10611 0.00013 0.00000 -0.00011 -0.00015 2.10596 A23 2.04637 -0.00003 0.00000 0.00088 0.00090 2.04727 A24 2.13069 -0.00010 0.00000 -0.00076 -0.00075 2.12994 A25 2.03390 -0.00007 0.00000 -0.00250 -0.00289 2.03101 A26 2.14158 0.00021 0.00000 0.00027 0.00045 2.14204 A27 2.10756 -0.00013 0.00000 0.00212 0.00230 2.10986 A28 2.15873 0.00002 0.00000 -0.00023 -0.00023 2.15850 A29 2.15359 -0.00005 0.00000 -0.00066 -0.00066 2.15293 A30 1.97087 0.00002 0.00000 0.00089 0.00089 1.97176 A31 2.14760 -0.00002 0.00000 -0.00054 -0.00054 2.14707 A32 2.16137 0.00000 0.00000 -0.00060 -0.00060 2.16077 A33 1.97410 0.00002 0.00000 0.00113 0.00113 1.97522 D1 1.92317 0.00004 0.00000 -0.00294 -0.00311 1.92007 D2 -1.29643 -0.00004 0.00000 0.00828 0.00823 -1.28821 D3 1.55987 -0.00056 0.00000 -0.02283 -0.02348 1.53639 D4 -0.82445 -0.00047 0.00000 0.00784 0.00753 -0.81692 D5 -3.08627 0.00002 0.00000 -0.01379 -0.01317 -3.09943 D6 0.09855 0.00003 0.00000 -0.00405 -0.00454 0.09402 D7 -2.04435 0.00015 0.00000 0.00214 0.00252 -2.04184 D8 2.19672 0.00017 0.00000 -0.01871 -0.01837 2.17835 D9 -2.17823 0.00001 0.00000 0.04940 0.04970 -2.12852 D10 0.02255 0.00003 0.00000 0.00451 0.00457 0.02712 D11 -3.12209 -0.00007 0.00000 -0.00636 -0.00627 -3.12836 D12 0.96352 0.00000 0.00000 0.04789 0.04810 1.01161 D13 -3.11889 0.00002 0.00000 0.00300 0.00296 -3.11593 D14 0.01966 -0.00008 0.00000 -0.00787 -0.00788 0.01178 D15 0.08670 0.00003 0.00000 0.01021 0.01022 0.09692 D16 -3.06078 0.00003 0.00000 0.01184 0.01182 -3.04897 D17 -3.05504 0.00004 0.00000 0.01165 0.01175 -3.04329 D18 0.08067 0.00004 0.00000 0.01329 0.01335 0.09402 D19 0.23235 -0.00041 0.00000 -0.00336 -0.00297 0.22938 D20 2.30034 -0.00017 0.00000 -0.04095 -0.04051 2.25982 D21 -0.87279 -0.00001 0.00000 -0.03836 -0.03797 -0.91076 D22 -2.27727 -0.00036 0.00000 0.00597 0.00584 -2.27143 D23 -0.20928 -0.00012 0.00000 -0.03163 -0.03170 -0.24099 D24 2.90077 0.00004 0.00000 -0.02904 -0.02916 2.87162 D25 0.86721 -0.00026 0.00000 0.01629 0.01617 0.88338 D26 2.93520 -0.00003 0.00000 -0.02131 -0.02137 2.91383 D27 -0.23793 0.00013 0.00000 -0.01871 -0.01882 -0.25675 D28 2.22480 -0.00043 0.00000 0.05160 0.05190 2.27670 D29 -0.89887 -0.00040 0.00000 0.05863 0.05887 -0.84000 D30 0.28391 0.00013 0.00000 0.04356 0.04355 0.32746 D31 -2.83976 0.00015 0.00000 0.05059 0.05052 -2.78924 D32 -2.82538 -0.00003 0.00000 0.04083 0.04089 -2.78450 D33 0.33413 0.00000 0.00000 0.04786 0.04786 0.38199 D34 -1.43642 0.00066 0.00000 -0.05063 -0.05051 -1.48693 D35 1.72211 0.00061 0.00000 -0.04964 -0.04953 1.67259 D36 0.01624 -0.00021 0.00000 0.00046 0.00043 0.01668 D37 -3.10841 -0.00027 0.00000 0.00145 0.00142 -3.10699 D38 3.12437 -0.00005 0.00000 0.00314 0.00305 3.12742 D39 -0.00029 -0.00010 0.00000 0.00412 0.00404 0.00375 D40 3.13144 -0.00002 0.00000 0.00282 0.00282 3.13426 D41 -0.00398 -0.00003 0.00000 0.00110 0.00114 -0.00284 D42 0.00476 -0.00002 0.00000 0.00442 0.00436 0.00912 D43 -3.13065 -0.00002 0.00000 0.00269 0.00268 -3.12797 D44 -0.19149 -0.00008 0.00000 -0.03167 -0.03163 -0.22312 D45 2.93255 -0.00010 0.00000 -0.03857 -0.03848 2.89407 D46 2.96425 -0.00007 0.00000 -0.03015 -0.03015 2.93410 D47 -0.19489 -0.00009 0.00000 -0.03705 -0.03700 -0.23189 D48 0.00798 -0.00001 0.00000 -0.00287 -0.00286 0.00513 D49 -3.13604 -0.00002 0.00000 -0.00307 -0.00306 -3.13910 D50 -3.11495 0.00002 0.00000 0.00449 0.00447 -3.11048 D51 0.02421 0.00001 0.00000 0.00429 0.00427 0.02848 Item Value Threshold Converged? Maximum Force 0.004943 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.210598 0.001800 NO RMS Displacement 0.054145 0.001200 NO Predicted change in Energy= 6.032059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.762527 -0.587488 0.882925 2 8 0 -2.133894 0.241299 1.838787 3 8 0 -3.169026 -1.920031 0.737175 4 6 0 1.253559 2.084374 0.218437 5 6 0 0.751640 1.073077 0.951629 6 6 0 1.001046 -0.335356 0.603185 7 6 0 2.188523 0.549317 -1.431890 8 6 0 2.042745 1.810028 -0.978836 9 1 0 1.092086 3.127242 0.484499 10 1 0 0.147835 1.256736 1.844731 11 1 0 2.767315 0.324305 -2.326568 12 1 0 2.497575 2.660957 -1.482836 13 6 0 1.554977 -0.595540 -0.752631 14 6 0 1.467451 -1.791818 -1.355057 15 1 0 0.988942 -2.652075 -0.911225 16 6 0 0.765768 -1.313714 1.491641 17 1 0 0.375092 -1.128121 2.483066 18 1 0 0.959702 -2.358462 1.300104 19 1 0 1.867665 -1.992369 -2.337418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412707 0.000000 3 O 1.400769 2.637497 0.000000 4 C 4.869224 4.182977 5.988622 0.000000 5 C 3.887360 3.131327 4.937236 1.346185 0.000000 6 C 3.782368 3.418639 4.463030 2.463105 1.472175 7 C 5.582436 5.429134 6.285368 2.440110 2.831982 8 C 5.683738 5.276762 6.634801 1.459980 2.436543 9 H 5.368055 4.535385 6.610286 1.088319 2.133942 10 H 3.577212 2.497486 4.724415 2.133645 1.093591 11 H 6.458434 6.432645 7.047248 3.444757 3.920483 12 H 6.619509 6.191804 7.617365 2.185030 3.390616 13 C 4.616920 4.585141 5.127377 2.866316 2.516771 14 C 4.934743 5.225312 5.088299 4.188853 3.747107 15 H 4.642738 5.068164 4.532307 4.876485 4.171726 16 C 3.653328 3.308567 4.052091 3.661419 2.447158 17 H 3.563340 2.930088 4.029395 4.027452 2.707833 18 H 4.143112 4.076674 4.189928 4.582046 3.455457 19 H 5.812313 6.200197 5.901407 4.850706 4.632527 6 7 8 9 10 6 C 0.000000 7 C 2.516800 0.000000 8 C 2.861922 1.347554 0.000000 9 H 3.465828 3.394174 2.186356 0.000000 10 H 2.191840 3.924422 3.445191 2.498126 0.000000 11 H 3.484008 1.089073 2.132782 4.308706 5.013066 12 H 3.945754 2.134743 1.088562 2.462363 4.308806 13 C 1.487539 1.474270 2.464923 3.950173 3.486727 14 C 2.484658 2.450870 3.666851 5.265170 4.612343 15 H 2.767810 3.458179 4.585350 5.946360 4.856085 16 C 1.342347 3.747286 4.182307 4.565404 2.667157 17 H 2.134068 4.629170 4.837205 4.755677 2.479246 18 H 2.140178 4.174802 4.872664 5.547584 3.745050 19 H 3.484805 2.717186 4.041611 5.897047 5.568201 11 12 13 14 15 11 H 0.000000 12 H 2.498917 0.000000 13 C 2.189328 3.467919 0.000000 14 C 2.666731 4.572164 1.342258 0.000000 15 H 3.744949 5.552569 2.138898 1.079815 0.000000 16 C 4.611726 5.257821 2.485032 2.970629 2.759490 17 H 5.564607 5.881363 3.485041 4.045359 3.771003 18 H 4.859779 5.941748 2.770553 2.762024 2.230929 19 H 2.485250 4.772896 2.135522 1.079548 1.800387 16 17 18 19 16 C 0.000000 17 H 1.081664 0.000000 18 H 1.079719 1.804136 0.000000 19 H 4.041837 5.119743 3.766960 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 16 0 2.679274 -0.236544 -0.560403 2 8 0 2.226621 -1.257032 0.305304 3 8 0 3.378906 0.975376 -0.497807 4 6 0 -1.899614 -1.822742 -0.083861 5 6 0 -0.891001 -1.248090 0.597819 6 6 0 -0.822171 0.208649 0.799005 7 6 0 -2.872401 0.341037 -0.654718 8 6 0 -2.951144 -1.003975 -0.680054 9 1 0 -1.968147 -2.900873 -0.215675 10 1 0 -0.087065 -1.841940 1.041632 11 1 0 -3.642600 0.969513 -1.099567 12 1 0 -3.787482 -1.524824 -1.142896 13 6 0 -1.727659 1.038083 -0.040580 14 6 0 -1.516107 2.344636 -0.263793 15 1 0 -0.677966 2.892940 0.139795 16 6 0 -0.002430 0.735535 1.722211 17 1 0 0.648369 0.135469 2.343804 18 1 0 0.065069 1.792424 1.932505 19 1 0 -2.167622 2.956442 -0.869306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5592351 0.5352052 0.4628149 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 320.6184002576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 -0.018005 0.001079 0.011554 Ang= -2.45 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) = -0.141852104706E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9996 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 16 0.003588705 0.008132395 0.003838644 2 8 -0.003274532 -0.004295210 -0.003706391 3 8 -0.000739303 -0.003500405 0.000259726 4 6 0.000293345 -0.000000013 -0.000850690 5 6 -0.000087951 0.001475680 0.001296657 6 6 0.000420485 -0.000951749 -0.000395972 7 6 -0.000260501 0.000471404 0.000205093 8 6 0.000159585 -0.000545465 -0.000324595 9 1 -0.000008429 -0.000059234 -0.000072961 10 1 -0.000479027 -0.000793403 0.000044612 11 1 -0.000033585 -0.000055692 0.000009528 12 1 0.000028740 -0.000044825 0.000027547 13 6 0.000182287 0.000259063 -0.000260358 14 6 0.000191605 0.000044071 0.000084693 15 1 0.000023171 0.000007305 -0.000026365 16 6 0.000142904 -0.000108750 -0.000081317 17 1 -0.000287386 -0.000037014 -0.000121131 18 1 0.000140295 0.000028769 0.000063762 19 1 -0.000000406 -0.000026929 0.000009518 ------------------------------------------------------------------- Cartesian Forces: Max 0.008132395 RMS 0.001662051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006203683 RMS 0.000775896 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00118 0.00045 0.00093 0.00132 0.00339 Eigenvalues --- 0.00442 0.00631 0.00898 0.01291 0.01632 Eigenvalues --- 0.01798 0.01819 0.01925 0.02126 0.02413 Eigenvalues --- 0.02472 0.02615 0.03224 0.04492 0.04692 Eigenvalues --- 0.07840 0.08575 0.08654 0.09800 0.10768 Eigenvalues --- 0.10876 0.11133 0.11314 0.11558 0.11773 Eigenvalues --- 0.13668 0.14812 0.18033 0.25995 0.26770 Eigenvalues --- 0.26998 0.27037 0.27423 0.27789 0.27926 Eigenvalues --- 0.28410 0.32879 0.33015 0.35848 0.40836 Eigenvalues --- 0.46228 0.51337 0.52861 0.63763 0.76275 Eigenvalues --- 0.78255 Eigenvectors required to have negative eigenvalues: R4 R3 D5 D4 D6 1 -0.67288 -0.34176 0.28883 0.23247 0.20121 D3 D8 D7 A15 D1 1 0.17499 0.16752 0.14523 -0.14021 -0.13069 RFO step: Lambda0=2.103891363D-04 Lambda=-6.75353311D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.09322520 RMS(Int)= 0.00327683 Iteration 2 RMS(Cart)= 0.00392088 RMS(Int)= 0.00101039 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00101039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66963 -0.00620 0.00000 -0.00317 -0.00168 2.66795 R2 2.64707 0.00400 0.00000 0.00030 0.00101 2.64808 R3 5.91735 0.00059 0.00000 -0.08684 -0.08636 5.83099 R4 8.43391 -0.00030 0.00000 -0.21338 -0.21424 8.21967 R5 2.54392 0.00065 0.00000 0.00131 0.00086 2.54479 R6 2.75896 0.00021 0.00000 -0.00074 -0.00050 2.75846 R7 2.05662 -0.00007 0.00000 0.00018 0.00018 2.05681 R8 2.78201 0.00066 0.00000 0.00417 0.00291 2.78492 R9 2.06659 0.00017 0.00000 0.00144 0.00144 2.06803 R10 2.81104 0.00013 0.00000 -0.00032 -0.00069 2.81035 R11 2.53667 -0.00001 0.00000 0.00117 0.00117 2.53784 R12 2.54651 -0.00054 0.00000 0.00006 0.00081 2.54732 R13 2.05805 -0.00001 0.00000 0.00064 0.00064 2.05869 R14 2.78597 -0.00022 0.00000 -0.00184 -0.00130 2.78467 R15 2.05708 -0.00004 0.00000 -0.00003 -0.00003 2.05705 R16 2.53650 -0.00007 0.00000 0.00124 0.00124 2.53774 R17 2.04055 -0.00003 0.00000 0.00024 0.00024 2.04079 R18 2.04005 0.00000 0.00000 -0.00004 -0.00004 2.04001 R19 2.04405 -0.00001 0.00000 -0.00037 -0.00037 2.04368 R20 2.04037 -0.00001 0.00000 0.00032 0.00032 2.04070 A1 2.43047 -0.00078 0.00000 -0.03157 -0.02896 2.40151 A2 1.95433 -0.00015 0.00000 -0.06845 -0.06860 1.88572 A3 0.92003 0.00041 0.00000 0.06301 0.06248 0.98250 A4 2.10252 0.00006 0.00000 0.00256 0.00123 2.10375 A5 2.13104 0.00001 0.00000 -0.00189 -0.00123 2.12980 A6 2.04963 -0.00007 0.00000 -0.00066 0.00000 2.04963 A7 2.34261 -0.00017 0.00000 -0.07200 -0.07353 2.26908 A8 1.53983 0.00051 0.00000 0.08679 0.08757 1.62740 A9 0.80160 -0.00046 0.00000 -0.05204 -0.05054 0.75106 A10 2.12543 -0.00052 0.00000 0.00054 0.00175 2.12718 A11 2.12291 0.00084 0.00000 0.00097 -0.00093 2.12199 A12 2.03477 -0.00032 0.00000 -0.00142 -0.00076 2.03401 A13 1.74599 -0.00070 0.00000 -0.05069 -0.05160 1.69438 A14 1.88935 0.00065 0.00000 0.07913 0.08130 1.97066 A15 1.11249 -0.00005 0.00000 -0.03778 -0.03837 1.07413 A16 2.03326 0.00012 0.00000 0.00664 0.00581 2.03907 A17 2.10707 -0.00024 0.00000 -0.00780 -0.00887 2.09820 A18 2.14248 0.00012 0.00000 0.00134 0.00322 2.14570 A19 2.12584 -0.00001 0.00000 -0.00252 -0.00257 2.12327 A20 2.12365 0.00015 0.00000 0.00342 0.00353 2.12718 A21 2.03358 -0.00014 0.00000 -0.00087 -0.00093 2.03265 A22 2.10596 0.00015 0.00000 0.00017 0.00000 2.10596 A23 2.04727 -0.00006 0.00000 0.00045 0.00054 2.04781 A24 2.12994 -0.00010 0.00000 -0.00061 -0.00053 2.12941 A25 2.03101 0.00004 0.00000 0.00560 0.00439 2.03540 A26 2.14204 0.00005 0.00000 -0.00010 0.00049 2.14253 A27 2.10986 -0.00009 0.00000 -0.00538 -0.00477 2.10509 A28 2.15850 0.00001 0.00000 0.00032 0.00032 2.15882 A29 2.15293 0.00002 0.00000 0.00025 0.00025 2.15318 A30 1.97176 -0.00003 0.00000 -0.00057 -0.00057 1.97119 A31 2.14707 0.00000 0.00000 0.00150 0.00150 2.14857 A32 2.16077 0.00000 0.00000 0.00060 0.00060 2.16137 A33 1.97522 -0.00001 0.00000 -0.00211 -0.00211 1.97311 D1 1.92007 -0.00011 0.00000 -0.05721 -0.05742 1.86264 D2 -1.28821 -0.00019 0.00000 -0.01879 -0.01933 -1.30754 D3 1.53639 -0.00088 0.00000 0.10618 0.10139 1.63778 D4 -0.81692 -0.00053 0.00000 0.05537 0.05356 -0.76336 D5 -3.09943 0.00026 0.00000 0.12541 0.12786 -2.97157 D6 0.09402 0.00009 0.00000 0.05115 0.04907 0.14309 D7 -2.04184 0.00003 0.00000 0.03599 0.03623 -2.00561 D8 2.17835 0.00015 0.00000 0.06893 0.07017 2.24852 D9 -2.12852 0.00001 0.00000 -0.09063 -0.08856 -2.21708 D10 0.02712 -0.00004 0.00000 -0.01890 -0.01862 0.00850 D11 -3.12836 0.00003 0.00000 -0.01084 -0.01070 -3.13906 D12 1.01161 0.00001 0.00000 -0.08501 -0.08343 0.92819 D13 -3.11593 -0.00005 0.00000 -0.01328 -0.01349 -3.12942 D14 0.01178 0.00003 0.00000 -0.00522 -0.00557 0.00621 D15 0.09692 0.00003 0.00000 -0.01389 -0.01364 0.08328 D16 -3.04897 0.00003 0.00000 -0.01100 -0.01110 -3.06007 D17 -3.04329 0.00004 0.00000 -0.01925 -0.01854 -3.06183 D18 0.09402 0.00003 0.00000 -0.01637 -0.01600 0.07801 D19 0.22938 -0.00048 0.00000 -0.01971 -0.02025 0.20913 D20 2.25982 -0.00010 0.00000 0.04575 0.04652 2.30634 D21 -0.91076 -0.00004 0.00000 0.05276 0.05353 -0.85723 D22 -2.27143 -0.00035 0.00000 -0.00488 -0.00685 -2.27828 D23 -0.24099 0.00004 0.00000 0.06057 0.05991 -0.18107 D24 2.87162 0.00009 0.00000 0.06759 0.06693 2.93855 D25 0.88338 -0.00042 0.00000 -0.01257 -0.01439 0.86899 D26 2.91383 -0.00004 0.00000 0.05289 0.05238 2.96621 D27 -0.25675 0.00002 0.00000 0.05991 0.05939 -0.19736 D28 2.27670 -0.00033 0.00000 -0.07585 -0.07497 2.20173 D29 -0.84000 -0.00036 0.00000 -0.08102 -0.08043 -0.92043 D30 0.32746 0.00004 0.00000 -0.06915 -0.06881 0.25865 D31 -2.78924 0.00001 0.00000 -0.07431 -0.07427 -2.86351 D32 -2.78450 -0.00002 0.00000 -0.07616 -0.07582 -2.86031 D33 0.38199 -0.00005 0.00000 -0.08132 -0.08128 0.30071 D34 -1.48693 0.00069 0.00000 0.07924 0.08081 -1.40612 D35 1.67259 0.00060 0.00000 0.07981 0.08138 1.75397 D36 0.01668 -0.00011 0.00000 -0.00526 -0.00601 0.01066 D37 -3.10699 -0.00020 0.00000 -0.00469 -0.00545 -3.11244 D38 3.12742 -0.00005 0.00000 0.00229 0.00147 3.12889 D39 0.00375 -0.00014 0.00000 0.00286 0.00204 0.00579 D40 3.13426 -0.00002 0.00000 0.00318 0.00300 3.13726 D41 -0.00284 -0.00001 0.00000 0.00015 0.00034 -0.00250 D42 0.00912 -0.00002 0.00000 0.00114 0.00084 0.00996 D43 -3.12797 -0.00001 0.00000 -0.00188 -0.00182 -3.12979 D44 -0.22312 -0.00001 0.00000 0.04106 0.04106 -0.18206 D45 2.89407 0.00002 0.00000 0.04620 0.04647 2.94054 D46 2.93410 -0.00002 0.00000 0.03915 0.03902 2.97312 D47 -0.23189 0.00001 0.00000 0.04429 0.04444 -0.18746 D48 0.00513 0.00001 0.00000 0.00178 0.00191 0.00703 D49 -3.13910 0.00003 0.00000 0.00190 0.00202 -3.13708 D50 -3.11048 -0.00002 0.00000 -0.00377 -0.00390 -3.11438 D51 0.02848 -0.00001 0.00000 -0.00365 -0.00378 0.02470 Item Value Threshold Converged? Maximum Force 0.006204 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.337425 0.001800 NO RMS Displacement 0.093113 0.001200 NO Predicted change in Energy=-2.571980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.748939 -0.432573 0.951057 2 8 0 -2.143751 0.419857 1.899923 3 8 0 -3.117974 -1.781235 0.858431 4 6 0 1.200059 2.053491 0.218397 5 6 0 0.728268 1.024170 0.947340 6 6 0 0.989183 -0.377568 0.574663 7 6 0 2.174349 0.555349 -1.443266 8 6 0 1.987036 1.809711 -0.986597 9 1 0 1.018254 3.089678 0.497521 10 1 0 0.134622 1.187214 1.852113 11 1 0 2.755287 0.355228 -2.342868 12 1 0 2.407962 2.676764 -1.492531 13 6 0 1.591020 -0.615235 -0.764365 14 6 0 1.594763 -1.820937 -1.355714 15 1 0 1.160110 -2.705774 -0.914794 16 6 0 0.709901 -1.369207 1.436180 17 1 0 0.282842 -1.198483 2.414979 18 1 0 0.901262 -2.412694 1.234493 19 1 0 2.032219 -2.005394 -2.325242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411820 0.000000 3 O 1.401305 2.622712 0.000000 4 C 4.723546 4.083792 5.810350 0.000000 5 C 3.770024 3.085628 4.761489 1.346642 0.000000 6 C 3.757426 3.493919 4.349660 2.466058 1.473715 7 C 5.563051 5.462715 6.226244 2.440244 2.833009 8 C 5.586752 5.227532 6.508467 1.459716 2.437557 9 H 5.177228 4.369548 6.400346 1.088415 2.133718 10 H 3.427906 2.404601 4.514252 2.134156 1.094355 11 H 6.462745 6.481205 7.021964 3.444258 3.921959 12 H 6.498671 6.109048 7.479087 2.185125 3.391962 13 C 4.670254 4.703015 5.115432 2.870674 2.522286 14 C 5.110430 5.440295 5.207101 4.200572 3.761583 15 H 4.891780 5.348616 4.722404 4.892476 4.191243 16 C 3.616103 3.399873 3.893095 3.665802 2.442858 17 H 3.452735 2.961867 3.785233 4.030086 2.700473 18 H 4.162353 4.211680 4.085881 4.590048 3.453176 19 H 6.005612 6.416587 6.058920 4.861804 4.646326 6 7 8 9 10 6 C 0.000000 7 C 2.519324 0.000000 8 C 2.866606 1.347982 0.000000 9 H 3.468226 3.395001 2.186197 0.000000 10 H 2.193329 3.926737 3.446333 2.497018 0.000000 11 H 3.488281 1.089413 2.131948 4.308400 5.015771 12 H 3.951604 2.134808 1.088545 2.462131 4.309696 13 C 1.487175 1.473584 2.467100 3.955604 3.495121 14 C 2.485236 2.447513 3.670385 5.280245 4.633696 15 H 2.769159 3.455848 4.591140 5.966743 4.884952 16 C 1.342966 3.760284 4.196003 4.567036 2.653155 17 H 2.135317 4.641097 4.850178 4.754556 2.455674 18 H 2.141225 4.195286 4.892939 5.552740 3.732095 19 H 3.485283 2.712101 4.043395 5.912350 5.589626 11 12 13 14 15 11 H 0.000000 12 H 2.496646 0.000000 13 C 2.188376 3.469133 0.000000 14 C 2.656498 4.572672 1.342916 0.000000 15 H 3.735467 5.555415 2.139781 1.079940 0.000000 16 C 4.630171 5.275475 2.487416 2.963396 2.741565 17 H 5.582482 5.899348 3.487081 4.040633 3.758845 18 H 4.888386 5.967361 2.775258 2.745960 2.184567 19 H 2.468942 4.770451 2.136244 1.079526 1.800131 16 17 18 19 16 C 0.000000 17 H 1.081468 0.000000 18 H 1.079890 1.802859 0.000000 19 H 4.037519 5.116749 3.757216 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 16 0 2.664427 -0.219281 -0.564872 2 8 0 2.301225 -1.238214 0.342375 3 8 0 3.276448 1.040337 -0.515394 4 6 0 -1.719525 -1.877147 0.021928 5 6 0 -0.766574 -1.178847 0.668231 6 6 0 -0.811389 0.290797 0.768084 7 6 0 -2.885157 0.156639 -0.656164 8 6 0 -2.837098 -1.189947 -0.618039 9 1 0 -1.694764 -2.963295 -0.043783 10 1 0 0.079759 -1.676240 1.151899 11 1 0 -3.709331 0.686035 -1.132922 12 1 0 -3.617765 -1.807811 -1.058187 13 6 0 -1.819507 0.990239 -0.072255 14 6 0 -1.769907 2.309190 -0.319911 15 1 0 -0.998631 2.961764 0.061599 16 6 0 0.014549 0.936741 1.607215 17 1 0 0.740769 0.429855 2.227895 18 1 0 0.013788 2.007681 1.745959 19 1 0 -2.498389 2.827535 -0.924899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5465481 0.5445213 0.4643683 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 320.9794852498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999270 0.031232 -0.003853 -0.021668 Ang= 4.38 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) = -0.143763838503E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9996 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 16 0.002485018 0.006812645 0.002939920 2 8 -0.001819946 -0.002302083 -0.002345505 3 8 -0.001281427 -0.004441185 -0.000365687 4 6 0.000494383 -0.000528561 -0.000317986 5 6 0.000198458 0.000970980 -0.000199642 6 6 0.000126497 0.000078070 0.000642023 7 6 -0.000211858 0.001245207 0.000230038 8 6 -0.000103880 -0.001142256 -0.000283539 9 1 0.000067849 -0.000029580 -0.000007044 10 1 -0.000373540 -0.000489749 -0.000114880 11 1 -0.000006647 -0.000046004 0.000045540 12 1 -0.000003374 -0.000034183 0.000039790 13 6 0.000054732 -0.000085016 -0.000050622 14 6 0.000024682 0.000192110 0.000239046 15 1 0.000034647 0.000028185 0.000016899 16 6 0.000332581 -0.000216560 -0.000399710 17 1 -0.000042343 -0.000051598 -0.000051421 18 1 0.000045131 0.000030300 -0.000000618 19 1 -0.000020964 0.000009279 -0.000016603 ------------------------------------------------------------------- Cartesian Forces: Max 0.006812645 RMS 0.001343027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004575637 RMS 0.000612372 Search for a saddle point. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00043 0.00061 0.00136 0.00147 0.00326 Eigenvalues --- 0.00437 0.00628 0.00898 0.01291 0.01629 Eigenvalues --- 0.01799 0.01819 0.01923 0.02126 0.02420 Eigenvalues --- 0.02488 0.02616 0.03223 0.04556 0.04703 Eigenvalues --- 0.08004 0.08574 0.08656 0.09941 0.10715 Eigenvalues --- 0.10808 0.11136 0.11316 0.11552 0.11683 Eigenvalues --- 0.13641 0.14866 0.18038 0.25996 0.26770 Eigenvalues --- 0.26998 0.27037 0.27452 0.27789 0.27927 Eigenvalues --- 0.28412 0.32953 0.33200 0.35851 0.41239 Eigenvalues --- 0.46336 0.51459 0.52907 0.63773 0.76269 Eigenvalues --- 0.78269 Eigenvectors required to have negative eigenvalues: R4 D29 D28 D34 D35 1 0.74507 -0.22752 -0.21647 0.18458 0.18300 D4 A13 D5 D1 D12 1 -0.17736 -0.17306 -0.13623 0.12503 -0.12020 RFO step: Lambda0=4.339289696D-04 Lambda=-2.80616553D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.05581097 RMS(Int)= 0.00663895 Iteration 2 RMS(Cart)= 0.00679644 RMS(Int)= 0.00035429 Iteration 3 RMS(Cart)= 0.00001975 RMS(Int)= 0.00035382 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66795 -0.00366 0.00000 0.00261 0.00312 2.67108 R2 2.64808 0.00458 0.00000 0.00410 0.00447 2.65256 R3 5.83099 0.00031 0.00000 0.09747 0.09790 5.92889 R4 8.21967 0.00028 0.00000 -0.26150 -0.26202 7.95764 R5 2.54479 -0.00013 0.00000 -0.00032 -0.00039 2.54440 R6 2.75846 -0.00024 0.00000 0.00001 0.00017 2.75863 R7 2.05681 -0.00004 0.00000 0.00023 0.00023 2.05703 R8 2.78492 -0.00001 0.00000 -0.00076 -0.00123 2.78368 R9 2.06803 0.00003 0.00000 -0.00102 -0.00102 2.06701 R10 2.81035 -0.00012 0.00000 0.00057 0.00042 2.81077 R11 2.53784 -0.00018 0.00000 -0.00044 -0.00044 2.53740 R12 2.54732 -0.00132 0.00000 -0.00271 -0.00249 2.54483 R13 2.05869 -0.00003 0.00000 0.00006 0.00006 2.05875 R14 2.78467 -0.00005 0.00000 0.00036 0.00044 2.78511 R15 2.05705 -0.00005 0.00000 0.00010 0.00010 2.05715 R16 2.53774 -0.00031 0.00000 -0.00055 -0.00055 2.53719 R17 2.04079 -0.00003 0.00000 0.00044 0.00044 2.04123 R18 2.04001 0.00000 0.00000 0.00003 0.00003 2.04004 R19 2.04368 -0.00004 0.00000 -0.00032 -0.00032 2.04335 R20 2.04070 -0.00002 0.00000 0.00050 0.00050 2.04120 A1 2.40151 -0.00006 0.00000 -0.00994 -0.00777 2.39374 A2 1.88572 -0.00022 0.00000 -0.04928 -0.04903 1.83670 A3 0.98250 0.00012 0.00000 0.04850 0.04811 1.03062 A4 2.10375 0.00021 0.00000 0.00126 0.00098 2.10472 A5 2.12980 -0.00007 0.00000 -0.00003 0.00011 2.12991 A6 2.04963 -0.00014 0.00000 -0.00124 -0.00110 2.04853 A7 2.26908 -0.00003 0.00000 0.00160 0.00101 2.27008 A8 1.62740 0.00027 0.00000 -0.02383 -0.02393 1.60348 A9 0.75106 -0.00026 0.00000 0.02949 0.02967 0.78073 A10 2.12718 -0.00026 0.00000 -0.00133 -0.00128 2.12589 A11 2.12199 0.00046 0.00000 0.00504 0.00521 2.12719 A12 2.03401 -0.00020 0.00000 -0.00369 -0.00391 2.03009 A13 1.69438 -0.00005 0.00000 0.05494 0.05457 1.74895 A14 1.97066 0.00017 0.00000 -0.04562 -0.04497 1.92569 A15 1.07413 0.00005 0.00000 -0.01164 -0.01169 1.06244 A16 2.03907 -0.00023 0.00000 -0.00330 -0.00303 2.03604 A17 2.09820 0.00060 0.00000 0.00491 0.00465 2.10284 A18 2.14570 -0.00037 0.00000 -0.00157 -0.00158 2.14412 A19 2.12327 0.00007 0.00000 0.00225 0.00228 2.12555 A20 2.12718 -0.00003 0.00000 -0.00184 -0.00190 2.12528 A21 2.03265 -0.00004 0.00000 -0.00044 -0.00042 2.03224 A22 2.10596 0.00013 0.00000 -0.00097 -0.00094 2.10502 A23 2.04781 -0.00007 0.00000 -0.00039 -0.00041 2.04740 A24 2.12941 -0.00005 0.00000 0.00136 0.00135 2.13076 A25 2.03540 0.00018 0.00000 -0.00035 -0.00080 2.03460 A26 2.14253 -0.00021 0.00000 -0.00063 -0.00040 2.14213 A27 2.10509 0.00003 0.00000 0.00093 0.00115 2.10624 A28 2.15882 -0.00002 0.00000 -0.00012 -0.00012 2.15869 A29 2.15318 0.00001 0.00000 0.00058 0.00058 2.15376 A30 1.97119 0.00002 0.00000 -0.00046 -0.00046 1.97073 A31 2.14857 0.00007 0.00000 0.00181 0.00181 2.15038 A32 2.16137 -0.00006 0.00000 -0.00052 -0.00052 2.16085 A33 1.97311 -0.00001 0.00000 -0.00129 -0.00129 1.97183 D1 1.86264 -0.00042 0.00000 -0.05584 -0.05563 1.80701 D2 -1.30754 -0.00010 0.00000 -0.01218 -0.01199 -1.31953 D3 1.63778 -0.00040 0.00000 0.02701 0.02614 1.66391 D4 -0.76336 -0.00029 0.00000 0.05873 0.05768 -0.70568 D5 -2.97157 0.00019 0.00000 0.05530 0.05505 -2.91652 D6 0.14309 -0.00044 0.00000 0.02273 0.02274 0.16583 D7 -2.00561 -0.00023 0.00000 0.01375 0.01482 -1.99079 D8 2.24852 0.00026 0.00000 -0.00012 -0.00011 2.24841 D9 -2.21708 0.00008 0.00000 0.03726 0.03746 -2.17963 D10 0.00850 0.00015 0.00000 -0.00862 -0.00861 -0.00011 D11 -3.13906 0.00016 0.00000 -0.00463 -0.00479 3.13933 D12 0.92819 0.00000 0.00000 0.03968 0.03987 0.96806 D13 -3.12942 0.00007 0.00000 -0.00620 -0.00620 -3.13561 D14 0.00621 0.00008 0.00000 -0.00220 -0.00237 0.00383 D15 0.08328 -0.00005 0.00000 0.01413 0.01414 0.09742 D16 -3.06007 -0.00005 0.00000 0.01476 0.01476 -3.04530 D17 -3.06183 0.00002 0.00000 0.01182 0.01184 -3.04999 D18 0.07801 0.00003 0.00000 0.01245 0.01246 0.09048 D19 0.20913 -0.00015 0.00000 -0.01796 -0.01882 0.19031 D20 2.30634 -0.00008 0.00000 -0.03818 -0.03834 2.26800 D21 -0.85723 -0.00008 0.00000 -0.03623 -0.03635 -0.89357 D22 -2.27828 -0.00016 0.00000 0.00699 0.00621 -2.27208 D23 -0.18107 -0.00009 0.00000 -0.01324 -0.01331 -0.19438 D24 2.93855 -0.00009 0.00000 -0.01128 -0.01132 2.92723 D25 0.86899 -0.00017 0.00000 0.00315 0.00255 0.87155 D26 2.96621 -0.00009 0.00000 -0.01707 -0.01696 2.94924 D27 -0.19736 -0.00010 0.00000 -0.01512 -0.01497 -0.21233 D28 2.20173 -0.00007 0.00000 0.06629 0.06611 2.26784 D29 -0.92043 -0.00009 0.00000 0.06931 0.06915 -0.85128 D30 0.25865 0.00002 0.00000 0.02953 0.02959 0.28824 D31 -2.86351 -0.00001 0.00000 0.03256 0.03263 -2.83088 D32 -2.86031 0.00001 0.00000 0.02743 0.02746 -2.83285 D33 0.30071 -0.00002 0.00000 0.03046 0.03051 0.33122 D34 -1.40612 0.00031 0.00000 -0.06446 -0.06423 -1.47036 D35 1.75397 0.00029 0.00000 -0.06467 -0.06445 1.68952 D36 0.01066 -0.00010 0.00000 -0.00281 -0.00295 0.00771 D37 -3.11244 -0.00011 0.00000 -0.00303 -0.00316 -3.11560 D38 3.12889 -0.00010 0.00000 -0.00075 -0.00084 3.12805 D39 0.00579 -0.00011 0.00000 -0.00097 -0.00106 0.00474 D40 3.13726 0.00001 0.00000 0.00097 0.00096 3.13822 D41 -0.00250 0.00001 0.00000 0.00031 0.00031 -0.00219 D42 0.00996 -0.00005 0.00000 0.00392 0.00392 0.01388 D43 -3.12979 -0.00006 0.00000 0.00326 0.00327 -3.12653 D44 -0.18206 0.00004 0.00000 -0.02567 -0.02566 -0.20773 D45 2.94054 0.00006 0.00000 -0.02864 -0.02866 2.91189 D46 2.97312 -0.00002 0.00000 -0.02289 -0.02288 2.95024 D47 -0.18746 0.00000 0.00000 -0.02586 -0.02587 -0.21333 D48 0.00703 -0.00001 0.00000 0.00020 0.00019 0.00722 D49 -3.13708 -0.00001 0.00000 -0.00061 -0.00062 -3.13769 D50 -3.11438 -0.00004 0.00000 0.00336 0.00337 -3.11100 D51 0.02470 -0.00004 0.00000 0.00256 0.00257 0.02727 Item Value Threshold Converged? Maximum Force 0.004576 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.339593 0.001800 NO RMS Displacement 0.059323 0.001200 NO Predicted change in Energy= 8.362828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.692638 -0.498706 0.890542 2 8 0 -2.199201 0.409845 1.854370 3 8 0 -2.938269 -1.878222 0.807489 4 6 0 1.220082 2.064960 0.222294 5 6 0 0.739893 1.045661 0.959412 6 6 0 0.983636 -0.360001 0.592511 7 6 0 2.173465 0.549333 -1.433127 8 6 0 2.007738 1.806335 -0.979263 9 1 0 1.046875 3.104989 0.492938 10 1 0 0.149273 1.215212 1.864316 11 1 0 2.754652 0.334749 -2.329265 12 1 0 2.446759 2.665623 -1.483174 13 6 0 1.560411 -0.607307 -0.756013 14 6 0 1.513446 -1.807059 -1.356871 15 1 0 1.052268 -2.679450 -0.917534 16 6 0 0.711784 -1.347574 1.460686 17 1 0 0.303879 -1.173522 2.446852 18 1 0 0.890966 -2.393107 1.256999 19 1 0 1.931455 -1.999398 -2.333441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413474 0.000000 3 O 1.403672 2.622486 0.000000 4 C 4.725285 4.134559 5.760471 0.000000 5 C 3.764582 3.137433 4.701175 1.346438 0.000000 6 C 3.690942 3.509331 4.211003 2.464428 1.473063 7 C 5.493340 5.472413 6.086313 2.438541 2.832969 8 C 5.559039 5.260988 6.421170 1.459804 2.438138 9 H 5.208519 4.433318 6.388482 1.088535 2.133698 10 H 3.458643 2.482750 4.496569 2.136572 1.093814 11 H 6.382380 6.484527 6.866281 3.443688 3.921740 12 H 6.485438 6.149201 7.408926 2.184983 3.391739 13 C 4.561947 4.688643 4.929288 2.865994 2.519570 14 C 4.945078 5.386137 4.950483 4.191939 3.755204 15 H 4.695648 5.272499 4.420640 4.882294 4.182936 16 C 3.554678 3.423061 3.745817 3.665702 2.445330 17 H 3.443340 3.020513 3.700762 4.034334 2.706909 18 H 4.070045 4.214562 3.889757 4.588387 3.454925 19 H 5.833385 6.356456 5.796062 4.853539 4.640591 6 7 8 9 10 6 C 0.000000 7 C 2.519085 0.000000 8 C 2.865706 1.346667 0.000000 9 H 3.466998 3.392685 2.185666 0.000000 10 H 2.189736 3.926051 3.448080 2.501525 0.000000 11 H 3.486538 1.089443 2.132123 4.307616 5.014911 12 H 3.950139 2.134450 1.088597 2.461247 4.311360 13 C 1.487395 1.473817 2.464875 3.950283 3.489843 14 C 2.484907 2.448269 3.666541 5.269506 4.622892 15 H 2.768535 3.456582 4.586828 5.953923 4.870572 16 C 1.342733 3.756185 4.192850 4.568823 2.654658 17 H 2.135993 4.638730 4.849839 4.761878 2.463595 18 H 2.140947 4.188023 4.887060 5.553122 3.733485 19 H 3.485280 2.713883 4.040200 5.901327 5.579521 11 12 13 14 15 11 H 0.000000 12 H 2.498727 0.000000 13 C 2.188334 3.467917 0.000000 14 C 2.659602 4.570766 1.342624 0.000000 15 H 3.738515 5.552869 2.139643 1.080171 0.000000 16 C 4.622472 5.270882 2.486346 2.965201 2.746954 17 H 5.576061 5.897124 3.486805 4.041377 3.761249 18 H 4.876045 5.959848 2.772986 2.750136 2.199227 19 H 2.475059 4.769792 2.136322 1.079544 1.800065 16 17 18 19 16 C 0.000000 17 H 1.081297 0.000000 18 H 1.080155 1.802168 0.000000 19 H 4.038301 5.116862 3.758841 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 16 0 2.615349 -0.217684 -0.585681 2 8 0 2.313019 -1.316363 0.250625 3 8 0 3.167729 1.064571 -0.440788 4 6 0 -1.778497 -1.855214 -0.001786 5 6 0 -0.796208 -1.211980 0.657194 6 6 0 -0.778782 0.255413 0.785126 7 6 0 -2.858912 0.237021 -0.635616 8 6 0 -2.871596 -1.109474 -0.618255 9 1 0 -1.798001 -2.939667 -0.093924 10 1 0 0.031480 -1.749691 1.128607 11 1 0 -3.662854 0.812612 -1.093067 12 1 0 -3.684114 -1.685769 -1.057278 13 6 0 -1.746189 1.010092 -0.055664 14 6 0 -1.618485 2.322383 -0.309084 15 1 0 -0.808072 2.929164 0.067501 16 6 0 0.062378 0.854394 1.643382 17 1 0 0.759409 0.310761 2.266130 18 1 0 0.104145 1.922737 1.797116 19 1 0 -2.315808 2.881322 -0.914678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5420168 0.5598905 0.4751402 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 321.8119703956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.015214 -0.002325 0.008592 Ang= -2.02 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) = -0.142695953464E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9996 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 16 0.001927085 0.006018737 0.003767050 2 8 -0.001833773 -0.003233813 -0.003342704 3 8 -0.000598115 -0.002717622 -0.000268514 4 6 0.000494730 0.000015363 0.000194894 5 6 -0.000364251 0.000716103 0.000061358 6 6 0.000412816 -0.000458623 0.000055400 7 6 -0.000104958 -0.000227148 -0.000362609 8 6 -0.000281752 0.000169362 0.000032427 9 1 0.000087364 -0.000028672 0.000084202 10 1 -0.000320678 0.000042619 -0.000157786 11 1 0.000005962 0.000005864 0.000042546 12 1 0.000012021 -0.000029584 0.000024925 13 6 0.000145697 -0.000275258 -0.000044776 14 6 0.000043252 0.000018584 0.000201049 15 1 0.000042484 0.000052648 0.000018434 16 6 0.000286822 -0.000165129 -0.000266758 17 1 -0.000053018 0.000010637 -0.000035235 18 1 0.000099497 0.000046963 0.000012705 19 1 -0.000001184 0.000038969 -0.000016607 ------------------------------------------------------------------- Cartesian Forces: Max 0.006018737 RMS 0.001249927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004760846 RMS 0.000570189 Search for a saddle point. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00001 0.00040 0.00121 0.00133 0.00300 Eigenvalues --- 0.00445 0.00635 0.00899 0.01292 0.01629 Eigenvalues --- 0.01803 0.01821 0.01924 0.02126 0.02422 Eigenvalues --- 0.02492 0.02621 0.03224 0.04593 0.04718 Eigenvalues --- 0.08029 0.08576 0.08656 0.10015 0.10759 Eigenvalues --- 0.10829 0.11137 0.11319 0.11555 0.11715 Eigenvalues --- 0.13721 0.14837 0.18037 0.25998 0.26771 Eigenvalues --- 0.26998 0.27037 0.27450 0.27789 0.27927 Eigenvalues --- 0.28411 0.32936 0.33248 0.35855 0.41565 Eigenvalues --- 0.46434 0.51447 0.52876 0.63784 0.76274 Eigenvalues --- 0.78264 Eigenvectors required to have negative eigenvalues: R4 D5 D4 D1 D21 1 0.67522 -0.36023 -0.23177 0.22200 0.18447 D20 D7 D3 D6 D8 1 0.18292 -0.18071 -0.16644 -0.16628 -0.14587 RFO step: Lambda0=1.905615918D-04 Lambda=-4.38979688D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.07128700 RMS(Int)= 0.00487566 Iteration 2 RMS(Cart)= 0.00506148 RMS(Int)= 0.00091068 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00091067 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67108 -0.00476 0.00000 -0.01393 -0.01241 2.65867 R2 2.65256 0.00290 0.00000 0.00847 0.00912 2.66168 R3 5.92889 0.00027 0.00000 -0.06254 -0.06223 5.86666 R4 7.95764 0.00014 0.00000 -0.23889 -0.23958 7.71807 R5 2.54440 -0.00003 0.00000 -0.00002 -0.00028 2.54412 R6 2.75863 0.00005 0.00000 0.00043 0.00048 2.75910 R7 2.05703 -0.00002 0.00000 0.00005 0.00005 2.05708 R8 2.78368 0.00061 0.00000 0.00248 0.00135 2.78503 R9 2.06701 0.00005 0.00000 -0.00005 -0.00005 2.06696 R10 2.81077 -0.00002 0.00000 -0.00017 -0.00020 2.81057 R11 2.53740 -0.00018 0.00000 -0.00022 -0.00022 2.53717 R12 2.54483 0.00033 0.00000 0.00257 0.00288 2.54771 R13 2.05875 -0.00003 0.00000 -0.00034 -0.00034 2.05841 R14 2.78511 0.00001 0.00000 -0.00017 0.00010 2.78521 R15 2.05715 -0.00003 0.00000 -0.00018 -0.00018 2.05696 R16 2.53719 -0.00019 0.00000 0.00006 0.00006 2.53726 R17 2.04123 -0.00005 0.00000 -0.00002 -0.00002 2.04121 R18 2.04004 0.00001 0.00000 0.00010 0.00010 2.04014 R19 2.04335 -0.00001 0.00000 -0.00111 -0.00111 2.04224 R20 2.04120 -0.00003 0.00000 0.00027 0.00027 2.04147 A1 2.39374 0.00007 0.00000 -0.01138 -0.00979 2.38396 A2 1.83670 0.00021 0.00000 -0.04046 -0.04103 1.79567 A3 1.03062 0.00015 0.00000 0.07556 0.07473 1.10535 A4 2.10472 -0.00005 0.00000 0.00010 -0.00064 2.10408 A5 2.12991 -0.00001 0.00000 -0.00075 -0.00039 2.12952 A6 2.04853 0.00006 0.00000 0.00069 0.00105 2.04959 A7 2.27008 -0.00007 0.00000 -0.10394 -0.10461 2.16547 A8 1.60348 0.00016 0.00000 0.07450 0.07392 1.67739 A9 0.78073 0.00000 0.00000 0.01355 0.01857 0.79930 A10 2.12589 -0.00009 0.00000 -0.00146 -0.00041 2.12549 A11 2.12719 0.00006 0.00000 0.00243 0.00393 2.13113 A12 2.03009 0.00004 0.00000 -0.00097 -0.00353 2.02657 A13 1.74895 -0.00039 0.00000 -0.03249 -0.03450 1.71445 A14 1.92569 0.00029 0.00000 -0.00962 -0.00765 1.91804 A15 1.06244 0.00009 0.00000 0.04728 0.04688 1.10932 A16 2.03604 0.00007 0.00000 0.00214 0.00175 2.03780 A17 2.10284 0.00019 0.00000 0.00136 0.00129 2.10413 A18 2.14412 -0.00026 0.00000 -0.00357 -0.00311 2.14101 A19 2.12555 0.00002 0.00000 -0.00091 -0.00094 2.12460 A20 2.12528 -0.00005 0.00000 0.00030 0.00035 2.12564 A21 2.03224 0.00003 0.00000 0.00069 0.00066 2.03289 A22 2.10502 0.00014 0.00000 0.00145 0.00130 2.10632 A23 2.04740 -0.00007 0.00000 -0.00016 -0.00008 2.04732 A24 2.13076 -0.00008 0.00000 -0.00129 -0.00121 2.12955 A25 2.03460 -0.00002 0.00000 0.00030 0.00007 2.03466 A26 2.14213 -0.00009 0.00000 0.00012 0.00024 2.14237 A27 2.10624 0.00010 0.00000 -0.00037 -0.00026 2.10598 A28 2.15869 -0.00002 0.00000 -0.00020 -0.00020 2.15850 A29 2.15376 -0.00003 0.00000 -0.00051 -0.00051 2.15325 A30 1.97073 0.00005 0.00000 0.00070 0.00070 1.97143 A31 2.15038 0.00000 0.00000 0.00217 0.00217 2.15255 A32 2.16085 -0.00004 0.00000 -0.00085 -0.00085 2.16001 A33 1.97183 0.00004 0.00000 -0.00134 -0.00134 1.97049 D1 1.80701 -0.00025 0.00000 -0.11123 -0.11103 1.69599 D2 -1.31953 -0.00013 0.00000 0.01051 0.01087 -1.30866 D3 1.66391 -0.00023 0.00000 0.09655 0.09491 1.75882 D4 -0.70568 -0.00021 0.00000 0.10121 0.10159 -0.60408 D5 -2.91652 -0.00007 0.00000 0.20433 0.20246 -2.71406 D6 0.16583 -0.00037 0.00000 0.07710 0.07651 0.24233 D7 -1.99079 -0.00036 0.00000 0.09738 0.09650 -1.89429 D8 2.24841 0.00005 0.00000 0.09110 0.09037 2.33878 D9 -2.17963 0.00016 0.00000 0.02662 0.02658 -2.15304 D10 -0.00011 0.00022 0.00000 0.02456 0.02456 0.02445 D11 3.13933 0.00014 0.00000 0.02535 0.02567 -3.11818 D12 0.96806 0.00006 0.00000 0.01893 0.01887 0.98693 D13 -3.13561 0.00012 0.00000 0.01686 0.01685 -3.11876 D14 0.00383 0.00004 0.00000 0.01766 0.01796 0.02180 D15 0.09742 -0.00011 0.00000 -0.01423 -0.01407 0.08335 D16 -3.04530 -0.00008 0.00000 -0.01478 -0.01476 -3.06006 D17 -3.04999 -0.00001 0.00000 -0.00690 -0.00670 -3.05669 D18 0.09048 0.00002 0.00000 -0.00744 -0.00740 0.08308 D19 0.19031 -0.00032 0.00000 -0.05374 -0.05635 0.13396 D20 2.26800 -0.00020 0.00000 -0.08633 -0.08749 2.18052 D21 -0.89357 -0.00018 0.00000 -0.09015 -0.09093 -0.98450 D22 -2.27208 -0.00030 0.00000 0.01997 0.01821 -2.25387 D23 -0.19438 -0.00018 0.00000 -0.01262 -0.01293 -0.20731 D24 2.92723 -0.00016 0.00000 -0.01644 -0.01637 2.91086 D25 0.87155 -0.00022 0.00000 0.01921 0.01715 0.88870 D26 2.94924 -0.00010 0.00000 -0.01338 -0.01399 2.93525 D27 -0.21233 -0.00009 0.00000 -0.01720 -0.01743 -0.22976 D28 2.26784 -0.00024 0.00000 -0.05609 -0.05677 2.21106 D29 -0.85128 -0.00023 0.00000 -0.05859 -0.05926 -0.91054 D30 0.28824 0.00002 0.00000 -0.00904 -0.00873 0.27952 D31 -2.83088 0.00002 0.00000 -0.01154 -0.01121 -2.84209 D32 -2.83285 0.00000 0.00000 -0.00518 -0.00526 -2.83811 D33 0.33122 0.00000 0.00000 -0.00769 -0.00775 0.32346 D34 -1.47036 0.00041 0.00000 0.01632 0.01773 -1.45262 D35 1.68952 0.00043 0.00000 0.01733 0.01874 1.70826 D36 0.00771 -0.00016 0.00000 0.00323 0.00232 0.01003 D37 -3.11560 -0.00014 0.00000 0.00424 0.00333 -3.11227 D38 3.12805 -0.00014 0.00000 -0.00076 -0.00127 3.12678 D39 0.00474 -0.00012 0.00000 0.00025 -0.00026 0.00448 D40 3.13822 0.00004 0.00000 -0.00242 -0.00261 3.13561 D41 -0.00219 0.00000 0.00000 -0.00185 -0.00189 -0.00408 D42 0.01388 -0.00006 0.00000 -0.00851 -0.00855 0.00533 D43 -3.12653 -0.00010 0.00000 -0.00794 -0.00783 -3.13436 D44 -0.20773 0.00010 0.00000 0.01962 0.01937 -0.18836 D45 2.91189 0.00009 0.00000 0.02208 0.02181 2.93370 D46 2.95024 0.00000 0.00000 0.01386 0.01374 2.96399 D47 -0.21333 0.00000 0.00000 0.01631 0.01618 -0.19715 D48 0.00722 -0.00003 0.00000 0.00124 0.00123 0.00845 D49 -3.13769 -0.00002 0.00000 0.00076 0.00075 -3.13695 D50 -3.11100 -0.00002 0.00000 -0.00137 -0.00136 -3.11236 D51 0.02727 -0.00001 0.00000 -0.00185 -0.00184 0.02543 Item Value Threshold Converged? Maximum Force 0.004761 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.343056 0.001800 NO RMS Displacement 0.072448 0.001200 NO Predicted change in Energy=-7.080041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.671770 -0.385299 0.804217 2 8 0 -2.253547 0.591383 1.726477 3 8 0 -2.837602 -1.783996 0.799728 4 6 0 1.191616 2.038948 0.253746 5 6 0 0.732846 1.007596 0.987459 6 6 0 0.997429 -0.392133 0.609614 7 6 0 2.121528 0.547120 -1.439780 8 6 0 1.949568 1.799417 -0.970956 9 1 0 1.016238 3.074286 0.540593 10 1 0 0.144261 1.157700 1.897081 11 1 0 2.679053 0.349347 -2.354407 12 1 0 2.361767 2.668194 -1.481004 13 6 0 1.553568 -0.625010 -0.749982 14 6 0 1.529689 -1.826673 -1.348454 15 1 0 1.102347 -2.711120 -0.899140 16 6 0 0.765681 -1.389170 1.478421 17 1 0 0.374464 -1.230952 2.473331 18 1 0 0.965328 -2.429335 1.265709 19 1 0 1.934006 -2.007941 -2.332934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406905 0.000000 3 O 1.408501 2.615800 0.000000 4 C 4.594099 4.016657 5.581003 0.000000 5 C 3.683089 3.104501 4.536113 1.346288 0.000000 6 C 3.674362 3.575407 4.084224 2.464652 1.473775 7 C 5.374070 5.400780 5.919668 2.440966 2.834072 8 C 5.411191 5.138256 6.236439 1.460055 2.437783 9 H 5.063559 4.273479 6.206620 1.088560 2.133355 10 H 3.391936 2.469678 4.330043 2.138715 1.093789 11 H 6.256830 6.406461 6.703223 3.445240 3.922893 12 H 6.315263 5.991845 7.215065 2.185077 3.391796 13 C 4.508489 4.701765 4.798669 2.869696 2.521446 14 C 4.935970 5.441973 4.867210 4.198138 3.758262 15 H 4.749193 5.390958 4.389637 4.888790 4.186245 16 C 3.643951 3.619374 3.687839 3.665139 2.446755 17 H 3.574998 3.284073 3.663901 4.035659 2.710600 18 H 4.197564 4.438266 3.885341 4.587029 3.456005 19 H 5.804124 6.385210 5.712440 4.859976 4.643410 6 7 8 9 10 6 C 0.000000 7 C 2.519089 0.000000 8 C 2.864902 1.348189 0.000000 9 H 3.467157 3.395601 2.186590 0.000000 10 H 2.188024 3.926453 3.449140 2.504736 0.000000 11 H 3.487560 1.089262 2.132789 4.309440 5.015352 12 H 3.949393 2.135033 1.088499 2.462156 4.313975 13 C 1.487288 1.473869 2.466474 3.954630 3.488717 14 C 2.485002 2.448164 3.669787 5.277454 4.621622 15 H 2.768583 3.456465 4.589977 5.962480 4.868733 16 C 1.342615 3.755454 4.191435 4.567794 2.654805 17 H 2.136619 4.639634 4.850485 4.762606 2.467938 18 H 2.140487 4.185183 4.884030 5.551417 3.733578 19 H 3.485197 2.713158 4.043662 5.910032 5.578306 11 12 13 14 15 11 H 0.000000 12 H 2.498110 0.000000 13 C 2.188669 3.468829 0.000000 14 C 2.658579 4.573155 1.342659 0.000000 15 H 3.737682 5.555333 2.139557 1.080162 0.000000 16 C 4.623203 5.269524 2.484046 2.960800 2.741111 17 H 5.578130 5.898260 3.485283 4.036765 3.754234 18 H 4.874748 5.956448 2.768506 2.741451 2.187407 19 H 2.472319 4.772315 2.136110 1.079598 1.800523 16 17 18 19 16 C 0.000000 17 H 1.080709 0.000000 18 H 1.080300 1.800998 0.000000 19 H 4.034140 5.112345 3.750486 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 16 0 2.570717 -0.206483 -0.601962 2 8 0 2.329550 -1.337999 0.198595 3 8 0 3.037234 1.107461 -0.402500 4 6 0 -1.648996 -1.881359 0.101290 5 6 0 -0.719755 -1.156879 0.752544 6 6 0 -0.781780 0.314516 0.808806 7 6 0 -2.792458 0.122216 -0.696519 8 6 0 -2.744345 -1.221918 -0.603770 9 1 0 -1.618438 -2.969170 0.074920 10 1 0 0.123059 -1.623378 1.270634 11 1 0 -3.598542 0.631633 -1.223031 12 1 0 -3.508415 -1.858576 -1.046143 13 6 0 -1.750383 0.979237 -0.103322 14 6 0 -1.685128 2.286032 -0.404586 15 1 0 -0.927388 2.952381 -0.019151 16 6 0 -0.011111 0.997768 1.670113 17 1 0 0.686401 0.524950 2.346761 18 1 0 -0.033629 2.072904 1.773184 19 1 0 -2.385045 2.779612 -1.061874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4891731 0.5805754 0.4899703 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 322.4778781425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999698 0.020987 0.001240 -0.012749 Ang= 2.82 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) = -0.141917615685E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9996 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 16 -0.000962470 -0.003107822 -0.000647561 2 8 0.000559667 0.001511308 0.001194784 3 8 -0.000153696 0.001432421 -0.000427526 4 6 0.000100839 -0.000257075 -0.000319391 5 6 -0.000167054 -0.000394235 0.000165767 6 6 0.000233968 -0.000263806 -0.000266661 7 6 -0.000184534 0.001411827 0.000749017 8 6 0.000282138 -0.001362984 -0.000138677 9 1 -0.000071082 -0.000009746 -0.000090553 10 1 0.000246838 0.000699764 -0.000066862 11 1 -0.000061443 0.000011027 -0.000015731 12 1 -0.000070105 -0.000016534 -0.000031876 13 6 0.000099046 0.000227246 -0.000260511 14 6 0.000042116 0.000100246 0.000042770 15 1 0.000019321 0.000010297 0.000004251 16 6 0.000341537 0.000057120 0.000113840 17 1 -0.000190674 -0.000019732 -0.000004206 18 1 -0.000049291 -0.000015128 -0.000026662 19 1 -0.000015123 -0.000014195 0.000025790 ------------------------------------------------------------------- Cartesian Forces: Max 0.003107822 RMS 0.000639531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001996844 RMS 0.000332419 Search for a saddle point. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00061 0.00065 0.00130 0.00136 0.00308 Eigenvalues --- 0.00465 0.00659 0.00902 0.01294 0.01633 Eigenvalues --- 0.01811 0.01826 0.01924 0.02128 0.02429 Eigenvalues --- 0.02507 0.02629 0.03224 0.04635 0.04770 Eigenvalues --- 0.08226 0.08579 0.08659 0.10262 0.10809 Eigenvalues --- 0.10900 0.11141 0.11336 0.11560 0.11767 Eigenvalues --- 0.13863 0.14888 0.18048 0.26024 0.26772 Eigenvalues --- 0.26998 0.27038 0.27474 0.27790 0.27929 Eigenvalues --- 0.28417 0.33038 0.33487 0.35891 0.41890 Eigenvalues --- 0.46588 0.51586 0.52928 0.63802 0.76284 Eigenvalues --- 0.78275 Eigenvectors required to have negative eigenvalues: R4 D5 D4 D1 D20 1 0.64296 -0.32136 -0.25338 0.21133 0.19454 D21 A9 D6 D7 D12 1 0.18928 -0.17070 -0.16270 -0.16170 -0.14983 RFO step: Lambda0=1.440711171D-04 Lambda=-8.32875596D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06735880 RMS(Int)= 0.00431294 Iteration 2 RMS(Cart)= 0.00452030 RMS(Int)= 0.00088507 Iteration 3 RMS(Cart)= 0.00000725 RMS(Int)= 0.00088505 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65867 0.00200 0.00000 0.01476 0.01509 2.67376 R2 2.66168 -0.00155 0.00000 -0.01391 -0.01368 2.64800 R3 5.86666 0.00016 0.00000 0.10424 0.10457 5.97123 R4 7.71807 0.00044 0.00000 -0.22831 -0.22869 7.48937 R5 2.54412 -0.00010 0.00000 0.00013 0.00028 2.54440 R6 2.75910 -0.00038 0.00000 -0.00079 -0.00060 2.75850 R7 2.05708 -0.00002 0.00000 0.00023 0.00023 2.05731 R8 2.78503 0.00016 0.00000 -0.00241 -0.00264 2.78239 R9 2.06696 -0.00009 0.00000 -0.00254 -0.00254 2.06442 R10 2.81057 0.00004 0.00000 0.00051 0.00037 2.81094 R11 2.53717 0.00002 0.00000 -0.00023 -0.00023 2.53695 R12 2.54771 -0.00163 0.00000 -0.00329 -0.00327 2.54444 R13 2.05841 -0.00002 0.00000 0.00029 0.00029 2.05870 R14 2.78521 -0.00014 0.00000 0.00102 0.00084 2.78605 R15 2.05696 -0.00002 0.00000 0.00035 0.00035 2.05732 R16 2.53726 -0.00012 0.00000 -0.00055 -0.00055 2.53670 R17 2.04121 -0.00001 0.00000 0.00022 0.00022 2.04143 R18 2.04014 -0.00003 0.00000 -0.00015 -0.00015 2.03999 R19 2.04224 0.00006 0.00000 -0.00040 -0.00040 2.04185 R20 2.04147 0.00001 0.00000 0.00054 0.00054 2.04201 A1 2.38396 0.00063 0.00000 0.01942 0.02236 2.40632 A2 1.79567 -0.00002 0.00000 -0.02306 -0.02469 1.77098 A3 1.10535 0.00003 0.00000 0.05272 0.05116 1.15651 A4 2.10408 0.00023 0.00000 -0.00081 -0.00060 2.10348 A5 2.12952 -0.00008 0.00000 0.00072 0.00061 2.13013 A6 2.04959 -0.00015 0.00000 0.00009 -0.00002 2.04957 A7 2.16547 0.00019 0.00000 -0.06423 -0.06571 2.09976 A8 1.67739 0.00008 0.00000 -0.01763 -0.02007 1.65732 A9 0.79930 0.00009 0.00000 0.10465 0.10671 0.90601 A10 2.12549 -0.00031 0.00000 0.00272 0.00172 2.12721 A11 2.13113 -0.00030 0.00000 -0.00505 -0.00189 2.12924 A12 2.02657 0.00061 0.00000 0.00233 0.00016 2.02673 A13 1.71445 0.00001 0.00000 0.05110 0.05028 1.76473 A14 1.91804 0.00009 0.00000 -0.05593 -0.05528 1.86276 A15 1.10932 0.00006 0.00000 0.00284 0.00326 1.11257 A16 2.03780 -0.00028 0.00000 -0.00313 -0.00221 2.03558 A17 2.10413 0.00014 0.00000 -0.00080 -0.00182 2.10231 A18 2.14101 0.00014 0.00000 0.00397 0.00408 2.14508 A19 2.12460 -0.00009 0.00000 0.00128 0.00139 2.12599 A20 2.12564 0.00017 0.00000 0.00001 -0.00023 2.12541 A21 2.03289 -0.00008 0.00000 -0.00135 -0.00123 2.03166 A22 2.10632 0.00012 0.00000 -0.00111 -0.00098 2.10534 A23 2.04732 -0.00005 0.00000 -0.00035 -0.00041 2.04691 A24 2.12955 -0.00006 0.00000 0.00145 0.00139 2.13094 A25 2.03466 0.00006 0.00000 -0.00066 -0.00103 2.03363 A26 2.14237 -0.00005 0.00000 -0.00067 -0.00049 2.14187 A27 2.10598 0.00000 0.00000 0.00126 0.00144 2.10742 A28 2.15850 -0.00002 0.00000 0.00002 0.00002 2.15852 A29 2.15325 0.00003 0.00000 0.00064 0.00064 2.15389 A30 1.97143 -0.00001 0.00000 -0.00066 -0.00066 1.97078 A31 2.15255 0.00002 0.00000 0.00225 0.00225 2.15480 A32 2.16001 -0.00001 0.00000 -0.00030 -0.00031 2.15970 A33 1.97049 -0.00001 0.00000 -0.00185 -0.00185 1.96863 D1 1.69599 -0.00023 0.00000 -0.09977 -0.09956 1.59643 D2 -1.30866 0.00012 0.00000 0.00629 0.00797 -1.30070 D3 1.75882 0.00015 0.00000 0.05690 0.05930 1.81812 D4 -0.60408 0.00036 0.00000 0.12561 0.12424 -0.47984 D5 -2.71406 -0.00041 0.00000 0.15118 0.14727 -2.56679 D6 0.24233 -0.00027 0.00000 0.06547 0.06577 0.30810 D7 -1.89429 0.00000 0.00000 0.06486 0.06590 -1.82840 D8 2.33878 -0.00013 0.00000 0.03914 0.03970 2.37849 D9 -2.15304 -0.00005 0.00000 0.08088 0.07982 -2.07322 D10 0.02445 -0.00008 0.00000 -0.02461 -0.02458 -0.00013 D11 -3.11818 -0.00010 0.00000 -0.02828 -0.02821 3.13680 D12 0.98693 -0.00003 0.00000 0.08638 0.08549 1.07242 D13 -3.11876 -0.00005 0.00000 -0.01911 -0.01891 -3.13768 D14 0.02180 -0.00007 0.00000 -0.02278 -0.02255 -0.00075 D15 0.08335 0.00009 0.00000 0.01524 0.01506 0.09842 D16 -3.06006 0.00000 0.00000 0.01490 0.01490 -3.04516 D17 -3.05669 0.00006 0.00000 0.00998 0.00965 -3.04704 D18 0.08308 -0.00003 0.00000 0.00965 0.00949 0.09257 D19 0.13396 0.00017 0.00000 -0.06173 -0.06330 0.07066 D20 2.18052 0.00017 0.00000 -0.09720 -0.09831 2.08221 D21 -0.98450 0.00012 0.00000 -0.09510 -0.09595 -1.08045 D22 -2.25387 0.00008 0.00000 0.04599 0.04553 -2.20834 D23 -0.20731 0.00007 0.00000 0.01052 0.01052 -0.19679 D24 2.91086 0.00002 0.00000 0.01263 0.01288 2.92374 D25 0.88870 0.00010 0.00000 0.04945 0.04896 0.93766 D26 2.93525 0.00009 0.00000 0.01398 0.01395 2.94921 D27 -0.22976 0.00004 0.00000 0.01609 0.01631 -0.21345 D28 2.21106 -0.00007 0.00000 0.03714 0.03686 2.24793 D29 -0.91054 -0.00010 0.00000 0.04129 0.04113 -0.86941 D30 0.27952 0.00001 0.00000 0.01234 0.01233 0.29185 D31 -2.84209 -0.00002 0.00000 0.01649 0.01660 -2.82549 D32 -2.83811 0.00007 0.00000 0.01026 0.01000 -2.82812 D33 0.32346 0.00003 0.00000 0.01441 0.01427 0.33773 D34 -1.45262 0.00014 0.00000 -0.06723 -0.06675 -1.51937 D35 1.70826 0.00001 0.00000 -0.07424 -0.07376 1.63450 D36 0.01003 0.00012 0.00000 0.00104 0.00066 0.01069 D37 -3.11227 -0.00002 0.00000 -0.00597 -0.00635 -3.11863 D38 3.12678 0.00005 0.00000 0.00317 0.00308 3.12985 D39 0.00448 -0.00008 0.00000 -0.00384 -0.00393 0.00054 D40 3.13561 -0.00009 0.00000 0.00264 0.00275 3.13836 D41 -0.00408 0.00001 0.00000 0.00299 0.00292 -0.00116 D42 0.00533 -0.00001 0.00000 0.00908 0.00918 0.01451 D43 -3.13436 0.00009 0.00000 0.00943 0.00935 -3.12501 D44 -0.18836 -0.00007 0.00000 -0.02244 -0.02234 -0.21069 D45 2.93370 -0.00004 0.00000 -0.02652 -0.02654 2.90716 D46 2.96399 0.00000 0.00000 -0.01633 -0.01625 2.94773 D47 -0.19715 0.00003 0.00000 -0.02042 -0.02045 -0.21760 D48 0.00845 0.00000 0.00000 -0.00123 -0.00130 0.00715 D49 -3.13695 0.00002 0.00000 -0.00112 -0.00118 -3.13813 D50 -3.11236 -0.00003 0.00000 0.00310 0.00317 -3.10919 D51 0.02543 -0.00002 0.00000 0.00322 0.00329 0.02871 Item Value Threshold Converged? Maximum Force 0.001997 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.312630 0.001800 NO RMS Displacement 0.069301 0.001200 NO Predicted change in Energy= 3.919729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.622569 -0.446185 0.692617 2 8 0 -2.318793 0.628748 1.561040 3 8 0 -2.673622 -1.845372 0.749188 4 6 0 1.207949 2.042948 0.275113 5 6 0 0.771523 1.014377 1.026423 6 6 0 1.009684 -0.386449 0.640587 7 6 0 2.095790 0.545296 -1.432278 8 6 0 1.941422 1.797831 -0.962937 9 1 0 1.036501 3.079714 0.559621 10 1 0 0.224363 1.170040 1.959065 11 1 0 2.636832 0.340586 -2.355421 12 1 0 2.349440 2.664051 -1.481028 13 6 0 1.522654 -0.620924 -0.735819 14 6 0 1.451970 -1.816181 -1.342704 15 1 0 1.015767 -2.693809 -0.888286 16 6 0 0.790105 -1.380137 1.516178 17 1 0 0.427749 -1.219263 2.521312 18 1 0 0.966382 -2.423404 1.296669 19 1 0 1.823327 -1.999507 -2.339620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414892 0.000000 3 O 1.401261 2.627980 0.000000 4 C 4.587261 4.011419 5.514561 0.000000 5 C 3.710058 3.159838 4.485984 1.346437 0.000000 6 C 3.633117 3.599530 3.963205 2.464721 1.472380 7 C 5.268882 5.334366 5.763799 2.438525 2.831772 8 C 5.348503 5.087892 6.123964 1.459737 2.437215 9 H 5.083154 4.274117 6.169071 1.088680 2.133948 10 H 3.510142 2.630411 4.353715 2.136611 1.092444 11 H 6.129506 6.322968 6.528241 3.443755 3.920490 12 H 6.254533 5.932035 7.109143 2.184674 3.390953 13 C 4.387920 4.646930 4.616628 2.866572 2.518711 14 C 4.756184 5.350519 4.625729 4.191628 3.753376 15 H 4.559448 5.306400 4.124653 4.881322 4.180480 16 C 3.632749 3.701740 3.578006 3.665016 2.444156 17 H 3.639536 3.446848 3.626422 4.036849 2.709617 18 H 4.141841 4.491981 3.726055 4.588053 3.453888 19 H 5.601184 6.267378 5.457751 4.853551 4.638969 6 7 8 9 10 6 C 0.000000 7 C 2.518838 0.000000 8 C 2.865398 1.346460 0.000000 9 H 3.467212 3.393086 2.186387 0.000000 10 H 2.185810 3.923487 3.446811 2.502972 0.000000 11 H 3.486009 1.089416 2.132175 4.308289 5.012264 12 H 3.949905 2.134441 1.088685 2.461876 4.310715 13 C 1.487485 1.474316 2.465223 3.950852 3.486475 14 C 2.484592 2.449306 3.666724 5.268894 4.618031 15 H 2.767925 3.457481 4.586637 5.952348 4.864469 16 C 1.342493 3.755728 4.191780 4.567930 2.649455 17 H 2.137604 4.639709 4.851191 4.764454 2.462977 18 H 2.140445 4.187588 4.886240 5.552699 3.728565 19 H 3.485055 2.715423 4.040913 5.901117 5.575070 11 12 13 14 15 11 H 0.000000 12 H 2.499129 0.000000 13 C 2.188380 3.468425 0.000000 14 C 2.661041 4.571331 1.342365 0.000000 15 H 3.740039 5.553080 2.139401 1.080278 0.000000 16 C 4.621749 5.269746 2.486870 2.966716 2.749201 17 H 5.576352 5.898454 3.487941 4.041776 3.761039 18 H 4.875224 5.959082 2.772974 2.751510 2.202178 19 H 2.477514 4.771032 2.136135 1.079517 1.800160 16 17 18 19 16 C 0.000000 17 H 1.080499 0.000000 18 H 1.080585 1.799952 0.000000 19 H 4.039596 5.117135 3.759873 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 16 0 2.521484 -0.206941 -0.615204 2 8 0 2.292189 -1.425992 0.065428 3 8 0 2.944637 1.092526 -0.305595 4 6 0 -1.695684 -1.856929 0.116918 5 6 0 -0.768478 -1.165804 0.806506 6 6 0 -0.765298 0.306058 0.845423 7 6 0 -2.731739 0.184151 -0.723906 8 6 0 -2.741673 -1.158564 -0.624043 9 1 0 -1.702735 -2.945233 0.089197 10 1 0 0.022059 -1.663654 1.372749 11 1 0 -3.500826 0.724739 -1.274448 12 1 0 -3.516951 -1.767246 -1.086304 13 6 0 -1.667027 1.000308 -0.112447 14 6 0 -1.520355 2.293868 -0.439760 15 1 0 -0.740160 2.927271 -0.043405 16 6 0 0.004173 0.961710 1.728781 17 1 0 0.654345 0.466391 2.435473 18 1 0 0.032274 2.038287 1.817413 19 1 0 -2.169862 2.809446 -1.130900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4635277 0.5994623 0.5057891 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 323.3042023796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.007695 0.001131 0.009782 Ang= -1.43 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) = -0.139284713462E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9996 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 16 0.001436967 0.010629753 0.003904194 2 8 -0.001564319 -0.006038728 -0.004139944 3 8 -0.000345337 -0.004737565 0.000378617 4 6 0.000343703 -0.000059465 0.000244056 5 6 -0.000247185 0.000820268 0.000505729 6 6 0.000641860 -0.000633499 -0.000294348 7 6 -0.000184580 -0.000758869 -0.000362945 8 6 -0.000305395 0.000446924 -0.000016978 9 1 0.000117672 -0.000079151 0.000081727 10 1 -0.000452318 0.000783561 -0.000181007 11 1 0.000023851 0.000023676 0.000045020 12 1 0.000052493 -0.000055757 0.000027237 13 6 0.000108872 0.000134762 0.000127176 14 6 0.000123012 -0.000071093 0.000032750 15 1 0.000005499 0.000025843 0.000053017 16 6 0.000261192 -0.000606891 -0.000340609 17 1 -0.000106544 0.000116555 -0.000006103 18 1 0.000084497 0.000033693 -0.000041746 19 1 0.000006060 0.000025982 -0.000015842 ------------------------------------------------------------------- Cartesian Forces: Max 0.010629753 RMS 0.001936320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007043134 RMS 0.000873584 Search for a saddle point. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00053 0.00074 0.00115 0.00138 0.00301 Eigenvalues --- 0.00472 0.00684 0.00905 0.01295 0.01637 Eigenvalues --- 0.01815 0.01834 0.01926 0.02129 0.02430 Eigenvalues --- 0.02499 0.02633 0.03225 0.04648 0.04822 Eigenvalues --- 0.08314 0.08582 0.08662 0.10490 0.10857 Eigenvalues --- 0.10969 0.11147 0.11363 0.11562 0.11838 Eigenvalues --- 0.14013 0.14887 0.18053 0.26039 0.26774 Eigenvalues --- 0.26998 0.27038 0.27491 0.27790 0.27930 Eigenvalues --- 0.28419 0.33134 0.33829 0.35918 0.42122 Eigenvalues --- 0.46717 0.51663 0.52912 0.63818 0.76295 Eigenvalues --- 0.78275 Eigenvectors required to have negative eigenvalues: R4 R3 D20 D21 D9 1 -0.52278 0.35338 -0.22305 -0.22200 0.21255 D5 D12 D4 D1 A9 1 0.21004 0.20787 0.20304 -0.19652 0.18448 RFO step: Lambda0=3.454307036D-05 Lambda=-4.01983427D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.980 Iteration 1 RMS(Cart)= 0.05884567 RMS(Int)= 0.00672336 Iteration 2 RMS(Cart)= 0.00683123 RMS(Int)= 0.00027736 Iteration 3 RMS(Cart)= 0.00002784 RMS(Int)= 0.00027614 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67376 -0.00704 0.00000 -0.02907 -0.02901 2.64474 R2 2.64800 0.00487 0.00000 0.02022 0.02035 2.66835 R3 5.97123 0.00026 0.00000 0.27382 0.27394 6.24517 R4 7.48937 0.00014 0.00000 -0.02067 -0.02081 7.46856 R5 2.54440 -0.00013 0.00000 0.00050 0.00039 2.54479 R6 2.75850 0.00019 0.00000 0.00063 0.00075 2.75925 R7 2.05731 -0.00007 0.00000 -0.00012 -0.00012 2.05718 R8 2.78239 0.00114 0.00000 0.00367 0.00336 2.78576 R9 2.06442 0.00018 0.00000 -0.00167 -0.00167 2.06275 R10 2.81094 -0.00016 0.00000 -0.00086 -0.00100 2.80994 R11 2.53695 0.00005 0.00000 -0.00045 -0.00045 2.53650 R12 2.54444 0.00061 0.00000 0.00268 0.00292 2.54736 R13 2.05870 -0.00003 0.00000 -0.00057 -0.00057 2.05813 R14 2.78605 -0.00025 0.00000 -0.00122 -0.00109 2.78497 R15 2.05732 -0.00004 0.00000 -0.00032 -0.00032 2.05699 R16 2.53670 -0.00002 0.00000 -0.00001 -0.00001 2.53669 R17 2.04143 0.00000 0.00000 0.00016 0.00016 2.04159 R18 2.03999 0.00001 0.00000 0.00006 0.00006 2.04005 R19 2.04185 0.00005 0.00000 0.00016 0.00016 2.04201 R20 2.04201 -0.00001 0.00000 -0.00003 -0.00003 2.04198 A1 2.40632 -0.00007 0.00000 0.00886 0.00993 2.41624 A2 1.77098 0.00043 0.00000 -0.03122 -0.03133 1.73965 A3 1.15651 0.00007 0.00000 0.03018 0.03006 1.18657 A4 2.10348 -0.00006 0.00000 0.00217 0.00182 2.10531 A5 2.13013 0.00000 0.00000 -0.00133 -0.00118 2.12896 A6 2.04957 0.00007 0.00000 -0.00081 -0.00065 2.04892 A7 2.09976 0.00003 0.00000 0.02492 0.02463 2.12439 A8 1.65732 -0.00004 0.00000 -0.04392 -0.04390 1.61342 A9 0.90601 0.00019 0.00000 0.03638 0.03646 0.94247 A10 2.12721 -0.00015 0.00000 -0.00684 -0.00691 2.12029 A11 2.12924 -0.00022 0.00000 0.00269 0.00235 2.13159 A12 2.02673 0.00037 0.00000 0.00413 0.00453 2.03126 A13 1.76473 -0.00041 0.00000 0.04802 0.04808 1.81281 A14 1.86276 0.00040 0.00000 -0.06499 -0.06482 1.79794 A15 1.11257 -0.00004 0.00000 0.01939 0.01969 1.13226 A16 2.03558 0.00004 0.00000 0.00177 0.00192 2.03751 A17 2.10231 0.00036 0.00000 0.00163 0.00101 2.10333 A18 2.14508 -0.00040 0.00000 -0.00345 -0.00299 2.14209 A19 2.12599 -0.00001 0.00000 -0.00015 -0.00018 2.12581 A20 2.12541 -0.00003 0.00000 -0.00228 -0.00224 2.12317 A21 2.03166 0.00004 0.00000 0.00252 0.00249 2.03415 A22 2.10534 0.00012 0.00000 0.00141 0.00144 2.10678 A23 2.04691 -0.00003 0.00000 0.00020 0.00019 2.04710 A24 2.13094 -0.00009 0.00000 -0.00162 -0.00163 2.12931 A25 2.03363 0.00008 0.00000 -0.00149 -0.00189 2.03174 A26 2.14187 -0.00008 0.00000 -0.00005 0.00015 2.14203 A27 2.10742 0.00000 0.00000 0.00152 0.00173 2.10915 A28 2.15852 -0.00006 0.00000 -0.00089 -0.00089 2.15762 A29 2.15389 0.00000 0.00000 -0.00054 -0.00054 2.15335 A30 1.97078 0.00006 0.00000 0.00143 0.00143 1.97221 A31 2.15480 -0.00011 0.00000 -0.00154 -0.00154 2.15325 A32 2.15970 -0.00002 0.00000 -0.00091 -0.00091 2.15878 A33 1.96863 0.00013 0.00000 0.00248 0.00248 1.97111 D1 1.59643 -0.00016 0.00000 -0.02167 -0.02143 1.57500 D2 -1.30070 -0.00023 0.00000 -0.01296 -0.01252 -1.31322 D3 1.81812 -0.00052 0.00000 -0.02089 -0.02184 1.79628 D4 -0.47984 -0.00032 0.00000 0.01006 0.00967 -0.47017 D5 -2.56679 -0.00077 0.00000 -0.02024 -0.01959 -2.58638 D6 0.30810 -0.00035 0.00000 -0.01381 -0.01441 0.29369 D7 -1.82840 -0.00037 0.00000 -0.01137 -0.01053 -1.83893 D8 2.37849 0.00024 0.00000 -0.03471 -0.03393 2.34456 D9 -2.07322 0.00033 0.00000 0.08021 0.08060 -1.99262 D10 -0.00013 0.00016 0.00000 0.03090 0.03085 0.03072 D11 3.13680 0.00016 0.00000 0.02502 0.02503 -3.12136 D12 1.07242 0.00022 0.00000 0.07267 0.07297 1.14539 D13 -3.13768 0.00005 0.00000 0.02336 0.02322 -3.11445 D14 -0.00075 0.00005 0.00000 0.01748 0.01740 0.01665 D15 0.09842 -0.00008 0.00000 -0.00780 -0.00784 0.09057 D16 -3.04516 -0.00004 0.00000 -0.00644 -0.00649 -3.05164 D17 -3.04704 0.00003 0.00000 -0.00060 -0.00056 -3.04760 D18 0.09257 0.00006 0.00000 0.00076 0.00080 0.09337 D19 0.07066 -0.00045 0.00000 -0.00295 -0.00245 0.06820 D20 2.08221 -0.00022 0.00000 -0.04954 -0.04897 2.03324 D21 -1.08045 -0.00016 0.00000 -0.05210 -0.05153 -1.13198 D22 -2.20834 -0.00037 0.00000 0.00722 0.00709 -2.20125 D23 -0.19679 -0.00014 0.00000 -0.03937 -0.03942 -0.23622 D24 2.92374 -0.00008 0.00000 -0.04193 -0.04199 2.88175 D25 0.93766 -0.00037 0.00000 0.01277 0.01260 0.95026 D26 2.94921 -0.00014 0.00000 -0.03382 -0.03392 2.91529 D27 -0.21345 -0.00008 0.00000 -0.03638 -0.03648 -0.24993 D28 2.24793 -0.00019 0.00000 0.04248 0.04270 2.29062 D29 -0.86941 -0.00021 0.00000 0.04312 0.04329 -0.82612 D30 0.29185 0.00003 0.00000 0.02524 0.02530 0.31715 D31 -2.82549 0.00001 0.00000 0.02588 0.02590 -2.79959 D32 -2.82812 -0.00004 0.00000 0.02780 0.02787 -2.80024 D33 0.33773 -0.00005 0.00000 0.02844 0.02847 0.36620 D34 -1.51937 0.00052 0.00000 -0.06468 -0.06445 -1.58382 D35 1.63450 0.00051 0.00000 -0.06761 -0.06737 1.56713 D36 0.01069 -0.00021 0.00000 0.00727 0.00715 0.01784 D37 -3.11863 -0.00023 0.00000 0.00435 0.00423 -3.11439 D38 3.12985 -0.00015 0.00000 0.00461 0.00449 3.13435 D39 0.00054 -0.00016 0.00000 0.00169 0.00157 0.00211 D40 3.13836 0.00003 0.00000 0.00018 0.00021 3.13857 D41 -0.00116 0.00000 0.00000 -0.00125 -0.00121 -0.00237 D42 0.01451 -0.00006 0.00000 -0.00576 -0.00581 0.00869 D43 -3.12501 -0.00010 0.00000 -0.00719 -0.00723 -3.13224 D44 -0.21069 0.00006 0.00000 -0.00341 -0.00332 -0.21401 D45 2.90716 0.00008 0.00000 -0.00406 -0.00392 2.90323 D46 2.94773 -0.00003 0.00000 -0.00902 -0.00902 2.93872 D47 -0.21760 -0.00001 0.00000 -0.00967 -0.00962 -0.22722 D48 0.00715 -0.00001 0.00000 -0.00045 -0.00043 0.00672 D49 -3.13813 0.00000 0.00000 -0.00092 -0.00090 -3.13903 D50 -3.10919 -0.00003 0.00000 0.00026 0.00024 -3.10895 D51 0.02871 -0.00002 0.00000 -0.00021 -0.00023 0.02848 Item Value Threshold Converged? Maximum Force 0.007043 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.221624 0.001800 NO RMS Displacement 0.062512 0.001200 NO Predicted change in Energy=-1.992561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.638914 -0.520727 0.627207 2 8 0 -2.436071 0.549377 1.506093 3 8 0 -2.605403 -1.932078 0.655397 4 6 0 1.260009 2.058669 0.291277 5 6 0 0.799035 1.041823 1.044257 6 6 0 1.022266 -0.363694 0.659763 7 6 0 2.082778 0.541407 -1.435112 8 6 0 1.967877 1.797187 -0.958737 9 1 0 1.121409 3.099039 0.580242 10 1 0 0.250699 1.209371 1.973107 11 1 0 2.604373 0.326472 -2.366728 12 1 0 2.391969 2.653148 -1.480598 13 6 0 1.495500 -0.610605 -0.728086 14 6 0 1.377276 -1.802626 -1.333923 15 1 0 0.927917 -2.668078 -0.868888 16 6 0 0.827578 -1.352052 1.546837 17 1 0 0.490285 -1.183907 2.559566 18 1 0 0.998775 -2.396268 1.327903 19 1 0 1.719115 -1.994097 -2.339858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.399539 0.000000 3 O 1.412030 2.628683 0.000000 4 C 4.686975 4.173099 5.567769 0.000000 5 C 3.799340 3.304801 4.537124 1.346645 0.000000 6 C 3.664691 3.675605 3.952193 2.461736 1.474159 7 C 5.260766 5.391730 5.698017 2.441198 2.836491 8 C 5.395412 5.198767 6.117821 1.460131 2.439006 9 H 5.219669 4.473662 6.261543 1.088615 2.133395 10 H 3.626920 2.805785 4.445490 2.137421 1.091561 11 H 6.097004 6.360386 6.432422 3.445695 3.925022 12 H 6.310793 6.054432 7.110590 2.185012 3.392448 13 C 4.351813 4.668444 4.525231 2.866981 2.521266 14 C 4.649632 5.304642 4.453749 4.191017 3.752465 15 H 4.423992 5.225799 3.917843 4.878360 4.176135 16 C 3.681492 3.777366 3.593947 3.660115 2.446229 17 H 3.737072 3.560567 3.710648 4.031365 2.710232 18 H 4.152277 4.528437 3.695651 4.581408 3.455549 19 H 5.474186 6.206946 5.260880 4.853716 4.638491 6 7 8 9 10 6 C 0.000000 7 C 2.516425 0.000000 8 C 2.860616 1.348005 0.000000 9 H 3.465065 3.395197 2.186271 0.000000 10 H 2.189685 3.926658 3.448179 2.503809 0.000000 11 H 3.484112 1.089113 2.133207 4.309402 5.015323 12 H 3.944434 2.134740 1.088514 2.461747 4.312494 13 C 1.486956 1.473742 2.464509 3.951345 3.486873 14 C 2.484218 2.449993 3.667183 5.268379 4.612781 15 H 2.766923 3.457616 4.585649 5.949543 4.854912 16 C 1.342258 3.748697 4.182808 4.564302 2.659958 17 H 2.136588 4.633594 4.842381 4.760217 2.475704 18 H 2.139701 4.176033 4.873699 5.547291 3.738520 19 H 3.484471 2.716542 4.042674 5.901210 5.569571 11 12 13 14 15 11 H 0.000000 12 H 2.498753 0.000000 13 C 2.189261 3.467278 0.000000 14 C 2.665617 4.572203 1.342360 0.000000 15 H 3.744510 5.552754 2.138964 1.080364 0.000000 16 C 4.614156 5.258736 2.484177 2.967147 2.752766 17 H 5.569469 5.887471 3.485367 4.040894 3.761461 18 H 4.862259 5.943506 2.768107 2.753360 2.214677 19 H 2.483837 4.773672 2.135852 1.079547 1.801110 16 17 18 19 16 C 0.000000 17 H 1.080583 0.000000 18 H 1.080568 1.801492 0.000000 19 H 4.038992 5.115739 3.759402 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 16 0 2.532704 -0.217669 -0.614507 2 8 0 2.343982 -1.460706 0.000269 3 8 0 2.914598 1.092773 -0.252944 4 6 0 -1.811796 -1.830571 0.086630 5 6 0 -0.853185 -1.206444 0.797251 6 6 0 -0.783047 0.264252 0.869913 7 6 0 -2.702538 0.279848 -0.757263 8 6 0 -2.795924 -1.062103 -0.670292 9 1 0 -1.886112 -2.915943 0.047551 10 1 0 -0.094255 -1.756467 1.356719 11 1 0 -3.424926 0.870205 -1.319227 12 1 0 -3.597189 -1.617173 -1.154785 13 6 0 -1.607760 1.022523 -0.107794 14 6 0 -1.367493 2.306066 -0.418791 15 1 0 -0.560153 2.883822 0.007340 16 6 0 -0.025770 0.865222 1.801054 17 1 0 0.572262 0.324500 2.520524 18 1 0 0.044181 1.937357 1.916208 19 1 0 -1.960645 2.867109 -1.125064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4518386 0.5937356 0.5051606 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 322.7599314410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.016349 0.004172 0.010683 Ang= -2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138968034911E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9996 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 16 -0.001036814 -0.011552627 -0.004825124 2 8 0.001159587 0.005029931 0.004809516 3 8 -0.000303795 0.006378616 0.000094801 4 6 -0.000394700 -0.000027106 -0.000122790 5 6 0.000648357 -0.000225382 -0.000516300 6 6 -0.000473290 -0.000152902 0.000357345 7 6 -0.000055564 0.001283232 0.000683989 8 6 0.000433077 -0.001153791 -0.000122805 9 1 -0.000078882 0.000033599 -0.000128497 10 1 0.000184472 0.000441313 -0.000059728 11 1 -0.000142573 -0.000013611 -0.000068894 12 1 -0.000093069 0.000033329 -0.000023068 13 6 0.000066179 0.000239868 -0.000185670 14 6 0.000183009 0.000136869 0.000089665 15 1 -0.000054012 -0.000049371 -0.000010775 16 6 -0.000095591 -0.000262789 -0.000058186 17 1 -0.000019726 -0.000065994 -0.000015938 18 1 0.000072920 -0.000026287 0.000077853 19 1 0.000000416 -0.000046898 0.000024606 ------------------------------------------------------------------- Cartesian Forces: Max 0.011552627 RMS 0.002110440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006897939 RMS 0.000944350 Search for a saddle point. Step number 31 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00220 0.00027 0.00087 0.00140 0.00297 Eigenvalues --- 0.00488 0.00681 0.00906 0.01298 0.01646 Eigenvalues --- 0.01817 0.01838 0.01928 0.02130 0.02428 Eigenvalues --- 0.02492 0.02639 0.03226 0.04648 0.04827 Eigenvalues --- 0.08282 0.08582 0.08662 0.10508 0.10868 Eigenvalues --- 0.11021 0.11145 0.11364 0.11565 0.11925 Eigenvalues --- 0.14056 0.14881 0.18055 0.26053 0.26775 Eigenvalues --- 0.26998 0.27038 0.27483 0.27790 0.27930 Eigenvalues --- 0.28422 0.33194 0.34669 0.35938 0.42209 Eigenvalues --- 0.46762 0.51644 0.52940 0.63834 0.76302 Eigenvalues --- 0.78273 Eigenvectors required to have negative eigenvalues: R3 D34 D35 A13 A8 1 -0.71148 0.22464 0.22364 -0.19075 0.18692 D9 D12 A14 D29 D28 1 -0.18616 -0.18594 0.17672 -0.17483 -0.17230 RFO step: Lambda0=7.225425201D-05 Lambda=-5.60792157D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.06694867 RMS(Int)= 0.00555447 Iteration 2 RMS(Cart)= 0.00597514 RMS(Int)= 0.00065621 Iteration 3 RMS(Cart)= 0.00003480 RMS(Int)= 0.00065551 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64474 0.00690 0.00000 0.01309 0.01367 2.65842 R2 2.66835 -0.00636 0.00000 -0.01008 -0.00964 2.65871 R3 6.24517 0.00004 0.00000 -0.07705 -0.07665 6.16852 R4 7.46856 0.00020 0.00000 0.25408 0.25356 7.72212 R5 2.54479 -0.00014 0.00000 -0.00044 -0.00042 2.54437 R6 2.75925 -0.00025 0.00000 -0.00063 -0.00045 2.75880 R7 2.05718 0.00001 0.00000 0.00002 0.00002 2.05721 R8 2.78576 0.00001 0.00000 -0.00031 -0.00086 2.78490 R9 2.06275 -0.00008 0.00000 0.00163 0.00163 2.06438 R10 2.80994 -0.00002 0.00000 0.00093 0.00077 2.81071 R11 2.53650 0.00027 0.00000 0.00029 0.00029 2.53679 R12 2.54736 -0.00128 0.00000 -0.00189 -0.00175 2.54561 R13 2.05813 -0.00001 0.00000 0.00037 0.00037 2.05849 R14 2.78497 0.00004 0.00000 0.00023 0.00021 2.78518 R15 2.05699 0.00000 0.00000 0.00016 0.00016 2.05715 R16 2.53669 -0.00009 0.00000 0.00007 0.00007 2.53676 R17 2.04159 0.00006 0.00000 -0.00020 -0.00020 2.04139 R18 2.04005 -0.00001 0.00000 0.00005 0.00005 2.04009 R19 2.04201 -0.00002 0.00000 0.00032 0.00032 2.04233 R20 2.04198 0.00002 0.00000 -0.00033 -0.00033 2.04165 A1 2.41624 -0.00006 0.00000 -0.01285 -0.01014 2.40611 A2 1.73965 -0.00007 0.00000 0.03070 0.02972 1.76937 A3 1.18657 0.00010 0.00000 -0.05730 -0.05851 1.12805 A4 2.10531 0.00003 0.00000 -0.00030 -0.00035 2.10495 A5 2.12896 0.00007 0.00000 0.00052 0.00054 2.12950 A6 2.04892 -0.00009 0.00000 -0.00021 -0.00019 2.04873 A7 2.12439 0.00032 0.00000 0.05491 0.05405 2.17845 A8 1.61342 -0.00021 0.00000 0.01127 0.00938 1.62281 A9 0.94247 -0.00013 0.00000 -0.07765 -0.07596 0.86651 A10 2.12029 0.00007 0.00000 0.00352 0.00318 2.12347 A11 2.13159 -0.00026 0.00000 -0.00518 -0.00322 2.12837 A12 2.03126 0.00020 0.00000 0.00167 0.00006 2.03131 A13 1.81281 0.00018 0.00000 -0.03550 -0.03653 1.77627 A14 1.79794 -0.00008 0.00000 0.05439 0.05521 1.85315 A15 1.13226 0.00014 0.00000 -0.01867 -0.01846 1.11380 A16 2.03751 -0.00035 0.00000 -0.00095 -0.00038 2.03713 A17 2.10333 0.00026 0.00000 0.00139 0.00031 2.10364 A18 2.14209 0.00009 0.00000 -0.00048 0.00002 2.14212 A19 2.12581 -0.00007 0.00000 -0.00035 -0.00029 2.12552 A20 2.12317 0.00021 0.00000 0.00181 0.00171 2.12487 A21 2.03415 -0.00014 0.00000 -0.00148 -0.00143 2.03272 A22 2.10678 0.00004 0.00000 -0.00054 -0.00044 2.10634 A23 2.04710 -0.00005 0.00000 -0.00018 -0.00023 2.04686 A24 2.12931 0.00002 0.00000 0.00072 0.00067 2.12998 A25 2.03174 0.00002 0.00000 0.00240 0.00201 2.03375 A26 2.14203 -0.00005 0.00000 -0.00054 -0.00035 2.14168 A27 2.10915 0.00003 0.00000 -0.00180 -0.00161 2.10754 A28 2.15762 0.00000 0.00000 0.00063 0.00063 2.15826 A29 2.15335 0.00004 0.00000 0.00016 0.00016 2.15351 A30 1.97221 -0.00005 0.00000 -0.00079 -0.00079 1.97142 A31 2.15325 0.00004 0.00000 -0.00048 -0.00048 2.15277 A32 2.15878 0.00004 0.00000 0.00083 0.00083 2.15961 A33 1.97111 -0.00008 0.00000 -0.00039 -0.00039 1.97073 D1 1.57500 0.00026 0.00000 0.09887 0.09917 1.67416 D2 -1.31322 0.00041 0.00000 -0.01444 -0.01322 -1.32644 D3 1.79628 0.00013 0.00000 -0.05739 -0.05648 1.73980 D4 -0.47017 0.00003 0.00000 -0.10285 -0.10383 -0.57399 D5 -2.58638 -0.00045 0.00000 -0.12609 -0.12852 -2.71490 D6 0.29369 0.00019 0.00000 -0.06484 -0.06477 0.22893 D7 -1.83893 0.00054 0.00000 -0.07234 -0.07181 -1.91074 D8 2.34456 0.00041 0.00000 -0.04973 -0.04901 2.29555 D9 -1.99262 -0.00023 0.00000 -0.08075 -0.08106 -2.07369 D10 0.03072 -0.00016 0.00000 -0.00613 -0.00616 0.02456 D11 -3.12136 -0.00009 0.00000 -0.00435 -0.00437 -3.12574 D12 1.14539 -0.00015 0.00000 -0.07885 -0.07910 1.06629 D13 -3.11445 -0.00009 0.00000 -0.00423 -0.00419 -3.11865 D14 0.01665 -0.00002 0.00000 -0.00246 -0.00241 0.01424 D15 0.09057 0.00011 0.00000 -0.00319 -0.00323 0.08734 D16 -3.05164 0.00000 0.00000 -0.00520 -0.00518 -3.05682 D17 -3.04760 0.00004 0.00000 -0.00500 -0.00511 -3.05271 D18 0.09337 -0.00007 0.00000 -0.00701 -0.00706 0.08631 D19 0.06820 0.00061 0.00000 0.05979 0.05845 0.12665 D20 2.03324 0.00047 0.00000 0.10252 0.10155 2.13479 D21 -1.13198 0.00034 0.00000 0.10047 0.09975 -1.03223 D22 -2.20125 0.00033 0.00000 -0.02323 -0.02366 -2.22491 D23 -0.23622 0.00018 0.00000 0.01950 0.01944 -0.21678 D24 2.88175 0.00006 0.00000 0.01745 0.01764 2.89939 D25 0.95026 0.00027 0.00000 -0.02486 -0.02533 0.92492 D26 2.91529 0.00012 0.00000 0.01786 0.01777 2.93306 D27 -0.24993 -0.00001 0.00000 0.01581 0.01597 -0.23396 D28 2.29062 -0.00009 0.00000 -0.03143 -0.03168 2.25895 D29 -0.82612 -0.00011 0.00000 -0.03417 -0.03435 -0.86047 D30 0.31715 -0.00010 0.00000 -0.02307 -0.02298 0.29417 D31 -2.79959 -0.00012 0.00000 -0.02581 -0.02566 -2.82525 D32 -2.80024 0.00003 0.00000 -0.02100 -0.02115 -2.82139 D33 0.36620 0.00001 0.00000 -0.02373 -0.02382 0.34238 D34 -1.58382 -0.00007 0.00000 0.05439 0.05519 -1.52864 D35 1.56713 -0.00003 0.00000 0.05879 0.05958 1.62671 D36 0.01784 0.00013 0.00000 -0.00118 -0.00171 0.01613 D37 -3.11439 0.00016 0.00000 0.00321 0.00269 -3.11171 D38 3.13435 -0.00001 0.00000 -0.00336 -0.00362 3.13073 D39 0.00211 0.00002 0.00000 0.00103 0.00077 0.00289 D40 3.13857 -0.00012 0.00000 -0.00275 -0.00270 3.13587 D41 -0.00237 -0.00001 0.00000 -0.00064 -0.00066 -0.00303 D42 0.00869 0.00000 0.00000 -0.00145 -0.00138 0.00731 D43 -3.13224 0.00011 0.00000 0.00066 0.00066 -3.13159 D44 -0.21401 -0.00005 0.00000 0.01438 0.01441 -0.19960 D45 2.90323 -0.00003 0.00000 0.01707 0.01705 2.92028 D46 2.93872 0.00006 0.00000 0.01561 0.01565 2.95437 D47 -0.22722 0.00008 0.00000 0.01830 0.01829 -0.20893 D48 0.00672 0.00004 0.00000 0.00063 0.00059 0.00731 D49 -3.13903 0.00003 0.00000 0.00087 0.00083 -3.13820 D50 -3.10895 0.00002 0.00000 -0.00228 -0.00224 -3.11120 D51 0.02848 0.00001 0.00000 -0.00204 -0.00200 0.02649 Item Value Threshold Converged? Maximum Force 0.006898 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.329030 0.001800 NO RMS Displacement 0.069731 0.001200 NO Predicted change in Energy=-2.760989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.693403 -0.487687 0.742031 2 8 0 -2.373198 0.510483 1.680188 3 8 0 -2.779519 -1.891362 0.700541 4 6 0 1.244906 2.057790 0.265303 5 6 0 0.777595 1.037653 1.009480 6 6 0 1.011281 -0.367121 0.630263 7 6 0 2.117120 0.546254 -1.439851 8 6 0 1.979638 1.801174 -0.969850 9 1 0 1.093662 3.097262 0.551190 10 1 0 0.212693 1.204637 1.929474 11 1 0 2.656996 0.334907 -2.362053 12 1 0 2.402738 2.660912 -1.486452 13 6 0 1.530969 -0.611870 -0.741699 14 6 0 1.456953 -1.810083 -1.342397 15 1 0 1.012886 -2.682461 -0.885545 16 6 0 0.787057 -1.356986 1.508872 17 1 0 0.418966 -1.189637 2.511135 18 1 0 0.965979 -2.400834 1.295277 19 1 0 1.833153 -2.000669 -2.336190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406774 0.000000 3 O 1.406926 2.625579 0.000000 4 C 4.713491 4.181714 5.655195 0.000000 5 C 3.800792 3.264239 4.618185 1.346424 0.000000 6 C 3.708330 3.650648 4.086369 2.463325 1.473704 7 C 5.382450 5.467987 5.873697 2.439887 2.834612 8 C 5.477840 5.256973 6.250968 1.459893 2.438364 9 H 5.218251 4.470479 6.317453 1.088626 2.133522 10 H 3.566423 2.689020 4.477590 2.136070 1.092422 11 H 6.240093 6.455493 6.625062 3.444608 3.923421 12 H 6.391437 6.120582 7.236155 2.184715 3.392011 13 C 4.479084 4.729454 4.722018 2.867572 2.520938 14 C 4.828977 5.402879 4.704029 4.194055 3.755323 15 H 4.604630 5.314457 4.186149 4.883469 4.181595 16 C 3.668422 3.674779 3.695865 3.662892 2.446176 17 H 3.648192 3.372990 3.741787 4.033821 2.710056 18 H 4.166208 4.446800 3.826490 4.584536 3.455483 19 H 5.679284 6.334870 5.523624 4.856428 4.641025 6 7 8 9 10 6 C 0.000000 7 C 2.518433 0.000000 8 C 2.863491 1.347081 0.000000 9 H 3.466264 3.394017 2.185946 0.000000 10 H 2.190003 3.925896 3.447322 2.501560 0.000000 11 H 3.486428 1.089307 2.132365 4.308317 5.014803 12 H 3.947863 2.134369 1.088597 2.460907 4.311100 13 C 1.487366 1.473852 2.464982 3.952273 3.488941 14 C 2.484381 2.449008 3.667855 5.272540 4.619724 15 H 2.767396 3.457049 4.587450 5.956168 4.865611 16 C 1.342409 3.753179 4.188112 4.566342 2.658704 17 H 2.136597 4.637600 4.847463 4.761733 2.472534 18 H 2.140160 4.182269 4.880079 5.549686 3.737521 19 H 3.484795 2.714936 4.042568 5.905312 5.576358 11 12 13 14 15 11 H 0.000000 12 H 2.498324 0.000000 13 C 2.188578 3.467816 0.000000 14 C 2.660974 4.572205 1.342397 0.000000 15 H 3.740011 5.553775 2.139264 1.080256 0.000000 16 C 4.619874 5.265539 2.484687 2.963746 2.746110 17 H 5.575031 5.894301 3.485870 4.038821 3.757486 18 H 4.870306 5.951770 2.769273 2.747246 2.199432 19 H 2.476753 4.772508 2.135996 1.079572 1.800569 16 17 18 19 16 C 0.000000 17 H 1.080753 0.000000 18 H 1.080396 1.801259 0.000000 19 H 4.036477 5.114123 3.754953 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 16 0 2.587506 -0.209460 -0.603332 2 8 0 2.375761 -1.394780 0.124125 3 8 0 3.021638 1.105091 -0.352480 4 6 0 -1.780112 -1.854078 0.057079 5 6 0 -0.822917 -1.205404 0.746903 6 6 0 -0.796442 0.265291 0.837230 7 6 0 -2.775406 0.233617 -0.720076 8 6 0 -2.815329 -1.111329 -0.655616 9 1 0 -1.817167 -2.940780 0.004034 10 1 0 -0.029669 -1.738649 1.275857 11 1 0 -3.535320 0.805369 -1.251319 12 1 0 -3.608216 -1.688830 -1.127703 13 6 0 -1.692033 1.008415 -0.089020 14 6 0 -1.525333 2.310336 -0.370518 15 1 0 -0.731953 2.915559 0.043252 16 6 0 -0.015971 0.879074 1.740667 17 1 0 0.630991 0.348638 2.424849 18 1 0 0.023634 1.950995 1.869780 19 1 0 -2.170322 2.861042 -1.038492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4780625 0.5733282 0.4874419 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 321.7613722295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.003786 -0.001760 -0.007983 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141691787642E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9996 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 16 -0.000329109 -0.001184675 -0.000524496 2 8 0.000311329 0.000138294 0.000515806 3 8 -0.000065475 0.000982580 0.000099025 4 6 -0.000069182 0.000034641 -0.000190126 5 6 0.000081932 -0.000003380 0.000029058 6 6 0.000095827 -0.000138906 0.000033718 7 6 -0.000034653 0.000177021 0.000169179 8 6 0.000131878 -0.000164907 0.000051654 9 1 -0.000053609 -0.000002891 -0.000056067 10 1 -0.000025810 0.000201216 -0.000065057 11 1 -0.000038103 0.000002259 -0.000029745 12 1 -0.000020161 0.000001710 -0.000012904 13 6 0.000002909 0.000219992 0.000000805 14 6 0.000102073 -0.000025455 -0.000006441 15 1 -0.000019375 -0.000012874 -0.000002753 16 6 -0.000048892 -0.000192953 -0.000009692 17 1 -0.000057643 -0.000005929 -0.000028529 18 1 0.000031083 -0.000007896 0.000021069 19 1 0.000004981 -0.000017848 0.000005497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184675 RMS 0.000247669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970854 RMS 0.000126833 Search for a saddle point. Step number 32 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00051 0.00052 0.00108 0.00138 0.00298 Eigenvalues --- 0.00481 0.00681 0.00907 0.01296 0.01646 Eigenvalues --- 0.01816 0.01830 0.01927 0.02130 0.02427 Eigenvalues --- 0.02493 0.02637 0.03225 0.04635 0.04772 Eigenvalues --- 0.08205 0.08581 0.08660 0.10345 0.10827 Eigenvalues --- 0.10960 0.11141 0.11342 0.11563 0.11841 Eigenvalues --- 0.13936 0.14880 0.18050 0.26037 0.26774 Eigenvalues --- 0.26998 0.27038 0.27473 0.27790 0.27929 Eigenvalues --- 0.28419 0.33146 0.34972 0.35927 0.42029 Eigenvalues --- 0.46647 0.51589 0.52938 0.63824 0.76294 Eigenvalues --- 0.78273 Eigenvectors required to have negative eigenvalues: R4 R3 D35 D34 D9 1 0.56828 -0.35929 0.20967 0.20547 -0.20077 D12 D29 D28 D21 A14 1 -0.19913 -0.18838 -0.18251 0.17763 0.17017 RFO step: Lambda0=1.557122693D-04 Lambda=-6.19631715D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.08433303 RMS(Int)= 0.00228301 Iteration 2 RMS(Cart)= 0.00259301 RMS(Int)= 0.00038357 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00038357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65842 0.00049 0.00000 0.00744 0.00750 2.66592 R2 2.65871 -0.00097 0.00000 -0.00825 -0.00817 2.65053 R3 6.16852 -0.00004 0.00000 0.17470 0.17472 6.34324 R4 7.72212 0.00014 0.00000 -0.19376 -0.19380 7.52832 R5 2.54437 0.00008 0.00000 0.00067 0.00053 2.54490 R6 2.75880 -0.00010 0.00000 0.00081 0.00102 2.75982 R7 2.05721 -0.00001 0.00000 -0.00016 -0.00016 2.05705 R8 2.78490 0.00015 0.00000 0.00063 0.00020 2.78510 R9 2.06438 -0.00001 0.00000 -0.00137 -0.00137 2.06301 R10 2.81071 -0.00002 0.00000 -0.00039 -0.00063 2.81009 R11 2.53679 0.00015 0.00000 -0.00042 -0.00042 2.53637 R12 2.54561 -0.00022 0.00000 -0.00047 -0.00010 2.54551 R13 2.05849 0.00001 0.00000 -0.00012 -0.00012 2.05837 R14 2.78518 -0.00003 0.00000 0.00004 0.00021 2.78539 R15 2.05715 0.00000 0.00000 -0.00005 -0.00005 2.05709 R16 2.53676 0.00005 0.00000 -0.00057 -0.00057 2.53619 R17 2.04139 0.00002 0.00000 0.00051 0.00051 2.04189 R18 2.04009 0.00000 0.00000 -0.00003 -0.00003 2.04007 R19 2.04233 -0.00001 0.00000 0.00036 0.00036 2.04268 R20 2.04165 0.00001 0.00000 0.00016 0.00016 2.04181 A1 2.40611 -0.00001 0.00000 -0.00166 -0.00110 2.40501 A2 1.76937 0.00011 0.00000 -0.03864 -0.03907 1.73030 A3 1.12805 0.00002 0.00000 0.02960 0.02926 1.15731 A4 2.10495 0.00001 0.00000 -0.00001 -0.00054 2.10441 A5 2.12950 0.00001 0.00000 0.00070 0.00097 2.13047 A6 2.04873 -0.00002 0.00000 -0.00069 -0.00043 2.04831 A7 2.17845 0.00010 0.00000 0.06480 0.06468 2.24313 A8 1.62281 -0.00007 0.00000 -0.06712 -0.06650 1.55631 A9 0.86651 -0.00005 0.00000 0.01906 0.02006 0.88657 A10 2.12347 0.00000 0.00000 -0.00332 -0.00309 2.12039 A11 2.12837 -0.00006 0.00000 -0.00183 -0.00227 2.12610 A12 2.03131 0.00006 0.00000 0.00514 0.00534 2.03665 A13 1.77627 -0.00006 0.00000 0.07632 0.07635 1.85262 A14 1.85315 0.00011 0.00000 -0.06008 -0.05957 1.79357 A15 1.11380 0.00000 0.00000 -0.00840 -0.00795 1.10585 A16 2.03713 -0.00013 0.00000 -0.00312 -0.00321 2.03392 A17 2.10364 0.00010 0.00000 0.00336 0.00341 2.10705 A18 2.14212 0.00002 0.00000 -0.00042 -0.00041 2.14170 A19 2.12552 -0.00004 0.00000 0.00166 0.00168 2.12720 A20 2.12487 0.00007 0.00000 -0.00215 -0.00221 2.12267 A21 2.03272 -0.00004 0.00000 0.00043 0.00045 2.03318 A22 2.10634 -0.00001 0.00000 -0.00053 -0.00055 2.10579 A23 2.04686 0.00000 0.00000 -0.00008 -0.00007 2.04679 A24 2.12998 0.00000 0.00000 0.00061 0.00061 2.13059 A25 2.03375 0.00004 0.00000 -0.00345 -0.00416 2.02959 A26 2.14168 -0.00001 0.00000 0.00012 0.00047 2.14215 A27 2.10754 -0.00004 0.00000 0.00328 0.00363 2.11117 A28 2.15826 0.00000 0.00000 -0.00050 -0.00050 2.15775 A29 2.15351 0.00002 0.00000 0.00055 0.00055 2.15406 A30 1.97142 -0.00001 0.00000 -0.00005 -0.00005 1.97137 A31 2.15277 -0.00001 0.00000 -0.00063 -0.00063 2.15215 A32 2.15961 0.00002 0.00000 -0.00004 -0.00004 2.15957 A33 1.97073 -0.00001 0.00000 0.00068 0.00068 1.97140 D1 1.67416 0.00005 0.00000 -0.01652 -0.01677 1.65740 D2 -1.32644 0.00011 0.00000 -0.00682 -0.00673 -1.33316 D3 1.73980 -0.00009 0.00000 -0.03182 -0.03347 1.70633 D4 -0.57399 -0.00010 0.00000 -0.00652 -0.00621 -0.58020 D5 -2.71490 -0.00027 0.00000 -0.07000 -0.06908 -2.78397 D6 0.22893 -0.00005 0.00000 -0.02495 -0.02583 0.20309 D7 -1.91074 0.00008 0.00000 -0.03187 -0.03034 -1.94108 D8 2.29555 0.00010 0.00000 -0.05502 -0.05507 2.24047 D9 -2.07369 -0.00008 0.00000 0.04391 0.04430 -2.02939 D10 0.02456 -0.00008 0.00000 0.00153 0.00150 0.02606 D11 -3.12574 -0.00003 0.00000 -0.00008 0.00002 -3.12572 D12 1.06629 -0.00006 0.00000 0.04536 0.04566 1.11196 D13 -3.11865 -0.00005 0.00000 0.00298 0.00287 -3.11578 D14 0.01424 0.00000 0.00000 0.00136 0.00138 0.01563 D15 0.08734 0.00005 0.00000 0.01720 0.01726 0.10461 D16 -3.05682 0.00001 0.00000 0.01480 0.01480 -3.04202 D17 -3.05271 0.00003 0.00000 0.01582 0.01596 -3.03675 D18 0.08631 -0.00001 0.00000 0.01341 0.01350 0.09981 D19 0.12665 0.00010 0.00000 0.01262 0.01328 0.13993 D20 2.13479 0.00014 0.00000 -0.01182 -0.01072 2.12407 D21 -1.03223 0.00013 0.00000 -0.01969 -0.01863 -1.05086 D22 -2.22491 0.00003 0.00000 -0.01147 -0.01202 -2.23693 D23 -0.21678 0.00007 0.00000 -0.03591 -0.03601 -0.25279 D24 2.89939 0.00006 0.00000 -0.04378 -0.04393 2.85547 D25 0.92492 -0.00002 0.00000 -0.00991 -0.01057 0.91435 D26 2.93306 0.00002 0.00000 -0.03435 -0.03457 2.89849 D27 -0.23396 0.00001 0.00000 -0.04222 -0.04248 -0.27644 D28 2.25895 -0.00008 0.00000 0.10394 0.10389 2.36283 D29 -0.86047 -0.00010 0.00000 0.10686 0.10678 -0.75369 D30 0.29417 -0.00001 0.00000 0.05125 0.05132 0.34549 D31 -2.82525 -0.00003 0.00000 0.05417 0.05422 -2.77103 D32 -2.82139 -0.00001 0.00000 0.05924 0.05934 -2.76205 D33 0.34238 -0.00003 0.00000 0.06216 0.06224 0.40462 D34 -1.52864 0.00012 0.00000 -0.08258 -0.08253 -1.61116 D35 1.62671 0.00011 0.00000 -0.08325 -0.08320 1.54351 D36 0.01613 0.00000 0.00000 0.00735 0.00735 0.02348 D37 -3.11171 -0.00002 0.00000 0.00667 0.00668 -3.10503 D38 3.13073 -0.00001 0.00000 -0.00104 -0.00110 3.12963 D39 0.00289 -0.00003 0.00000 -0.00171 -0.00177 0.00112 D40 3.13587 -0.00005 0.00000 -0.00464 -0.00466 3.13121 D41 -0.00303 0.00000 0.00000 -0.00212 -0.00207 -0.00510 D42 0.00731 0.00000 0.00000 0.00100 0.00097 0.00828 D43 -3.13159 0.00004 0.00000 0.00352 0.00356 -3.12803 D44 -0.19960 -0.00004 0.00000 -0.03528 -0.03527 -0.23487 D45 2.92028 -0.00002 0.00000 -0.03818 -0.03815 2.88213 D46 2.95437 0.00001 0.00000 -0.02994 -0.02993 2.92444 D47 -0.20893 0.00003 0.00000 -0.03284 -0.03282 -0.24175 D48 0.00731 0.00002 0.00000 0.00301 0.00301 0.01032 D49 -3.13820 0.00002 0.00000 0.00186 0.00186 -3.13633 D50 -3.11120 0.00000 0.00000 0.00614 0.00614 -3.10506 D51 0.02649 0.00000 0.00000 0.00499 0.00499 0.03148 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.321056 0.001800 NO RMS Displacement 0.084118 0.001200 NO Predicted change in Energy= 5.173468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.644697 -0.622180 0.700753 2 8 0 -2.428371 0.377369 1.672503 3 8 0 -2.610676 -2.022322 0.625004 4 6 0 1.288737 2.082417 0.262624 5 6 0 0.786064 1.079930 1.008246 6 6 0 0.996755 -0.332083 0.642259 7 6 0 2.134663 0.536987 -1.425375 8 6 0 2.036637 1.796831 -0.958828 9 1 0 1.158990 3.127822 0.536893 10 1 0 0.211568 1.270563 1.916770 11 1 0 2.679237 0.302669 -2.339148 12 1 0 2.499838 2.639727 -1.468680 13 6 0 1.489243 -0.594751 -0.736049 14 6 0 1.337974 -1.779985 -1.347240 15 1 0 0.842991 -2.627491 -0.895292 16 6 0 0.786521 -1.310924 1.536205 17 1 0 0.439059 -1.130143 2.543689 18 1 0 0.956763 -2.357932 1.330709 19 1 0 1.695177 -1.984142 -2.345324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410742 0.000000 3 O 1.402603 2.624692 0.000000 4 C 4.793611 4.325718 5.673237 0.000000 5 C 3.842116 3.356698 4.616133 1.346704 0.000000 6 C 3.653458 3.646397 3.983813 2.461541 1.473811 7 C 5.357832 5.517572 5.768219 2.439936 2.834787 8 C 5.524555 5.373553 6.220287 1.460431 2.438700 9 H 5.343912 4.660875 6.382956 1.088544 2.134270 10 H 3.635853 2.797631 4.525131 2.134385 1.091697 11 H 6.200050 6.495120 6.494225 3.445318 3.923428 12 H 6.466276 6.266781 7.227418 2.185127 3.391925 13 C 4.376598 4.700408 4.549698 2.864398 2.518249 14 C 4.625630 5.287568 4.420442 4.184762 3.745935 15 H 4.328117 5.130746 3.821693 4.870594 4.167933 16 C 3.598000 3.633791 3.588498 3.659097 2.448454 17 H 3.628222 3.354655 3.711902 4.030602 2.713378 18 H 4.047246 4.365527 3.652023 4.579051 3.457168 19 H 5.474306 6.222805 5.231125 4.848040 4.632651 6 7 8 9 10 6 C 0.000000 7 C 2.515000 0.000000 8 C 2.859564 1.347027 0.000000 9 H 3.465308 3.393354 2.186088 0.000000 10 H 2.193028 3.925094 3.446288 2.500216 0.000000 11 H 3.481730 1.089242 2.133246 4.308625 5.013886 12 H 3.942966 2.134653 1.088568 2.461389 4.309532 13 C 1.487034 1.473963 2.463520 3.948036 3.485584 14 C 2.484141 2.451362 3.665051 5.260091 4.607428 15 H 2.767057 3.458804 4.582952 5.939245 4.847804 16 C 1.342188 3.742087 4.176855 4.565065 2.671980 17 H 2.136203 4.626863 4.836016 4.761911 2.491619 18 H 2.140006 4.167013 4.865198 5.546578 3.750301 19 H 3.484644 2.719475 4.041623 5.892948 5.564139 11 12 13 14 15 11 H 0.000000 12 H 2.500347 0.000000 13 C 2.188921 3.466972 0.000000 14 C 2.668392 4.571491 1.342094 0.000000 15 H 3.747313 5.551351 2.138932 1.080524 0.000000 16 C 4.604826 5.250946 2.483920 2.972940 2.765631 17 H 5.559986 5.878592 3.485142 4.045945 3.772506 18 H 4.849078 5.932474 2.768362 2.766000 2.245147 19 H 2.489562 4.774531 2.136020 1.079558 1.800753 16 17 18 19 16 C 0.000000 17 H 1.080942 0.000000 18 H 1.080479 1.801889 0.000000 19 H 4.042913 5.119531 3.768049 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 16 0 2.561078 -0.209371 -0.613401 2 8 0 2.390461 -1.449170 0.037737 3 8 0 2.948117 1.096185 -0.277217 4 6 0 -1.920119 -1.805704 -0.022385 5 6 0 -0.900385 -1.268643 0.674263 6 6 0 -0.766190 0.189437 0.841933 7 6 0 -2.762851 0.389347 -0.674183 8 6 0 -2.913476 -0.949198 -0.664645 9 1 0 -2.041496 -2.881865 -0.132265 10 1 0 -0.138548 -1.889142 1.150065 11 1 0 -3.486256 1.046238 -1.155459 12 1 0 -3.766094 -1.438294 -1.132415 13 6 0 -1.595671 1.040103 -0.052270 14 6 0 -1.298705 2.322313 -0.314883 15 1 0 -0.436641 2.832096 0.090701 16 6 0 0.039276 0.699838 1.786487 17 1 0 0.638085 0.090419 2.448660 18 1 0 0.149247 1.758335 1.973374 19 1 0 -1.895453 2.951073 -0.958310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5015261 0.5794845 0.4933773 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 322.4241134430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999426 -0.029535 -0.001472 0.016524 Ang= -3.88 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) = -0.140478441927E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9996 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 16 0.000344706 0.006122232 0.002508745 2 8 -0.000368090 -0.002559016 -0.002272345 3 8 -0.000081963 -0.003621764 -0.000210024 4 6 0.000160493 -0.000151256 -0.000183746 5 6 -0.000009728 0.000552092 -0.000322634 6 6 0.000119059 -0.000225810 0.000603856 7 6 -0.000168904 0.000144408 -0.000156343 8 6 -0.000030909 -0.000055405 0.000011175 9 1 -0.000081280 -0.000026215 -0.000054890 10 1 0.000042427 -0.000334958 0.000161684 11 1 0.000040206 0.000021610 0.000055885 12 1 0.000014876 -0.000025410 0.000017100 13 6 0.000172286 0.000109244 -0.000180152 14 6 0.000094490 0.000027520 0.000131855 15 1 0.000008280 -0.000000615 0.000036429 16 6 -0.000255799 0.000033377 -0.000079697 17 1 -0.000009859 -0.000030934 -0.000045670 18 1 0.000016063 -0.000003473 -0.000023254 19 1 -0.000006355 0.000024374 0.000002028 ------------------------------------------------------------------- Cartesian Forces: Max 0.006122232 RMS 0.001110129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003557388 RMS 0.000492398 Search for a saddle point. Step number 33 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00148 -0.00007 0.00119 0.00148 0.00294 Eigenvalues --- 0.00482 0.00686 0.00906 0.01296 0.01645 Eigenvalues --- 0.01815 0.01829 0.01928 0.02130 0.02424 Eigenvalues --- 0.02492 0.02638 0.03225 0.04639 0.04783 Eigenvalues --- 0.08106 0.08580 0.08658 0.10219 0.10812 Eigenvalues --- 0.10993 0.11138 0.11333 0.11563 0.11892 Eigenvalues --- 0.13924 0.14815 0.18043 0.26028 0.26774 Eigenvalues --- 0.26998 0.27037 0.27450 0.27789 0.27928 Eigenvalues --- 0.28416 0.33071 0.35306 0.35910 0.42097 Eigenvalues --- 0.46658 0.51457 0.52891 0.63820 0.76290 Eigenvalues --- 0.78260 Eigenvectors required to have negative eigenvalues: D5 R3 D7 D8 D4 1 -0.43149 0.30500 -0.27531 -0.27257 -0.26338 A7 D6 D21 D20 R4 1 0.24480 -0.24446 0.23701 0.22918 0.22264 RFO step: Lambda0=9.298459335D-05 Lambda=-3.67151344D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.07318585 RMS(Int)= 0.00227823 Iteration 2 RMS(Cart)= 0.00245193 RMS(Int)= 0.00035774 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00035773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66592 -0.00340 0.00000 -0.00095 -0.00095 2.66497 R2 2.65053 0.00356 0.00000 0.00007 0.00011 2.65064 R3 6.34324 -0.00007 0.00000 -0.20805 -0.20798 6.13526 R4 7.52832 0.00018 0.00000 0.16476 0.16470 7.69301 R5 2.54490 0.00002 0.00000 0.00025 0.00014 2.54504 R6 2.75982 -0.00009 0.00000 -0.00088 -0.00073 2.75908 R7 2.05705 -0.00003 0.00000 0.00008 0.00008 2.05713 R8 2.78510 -0.00001 0.00000 0.00090 0.00063 2.78573 R9 2.06301 0.00005 0.00000 0.00136 0.00136 2.06437 R10 2.81009 0.00015 0.00000 0.00042 0.00025 2.81034 R11 2.53637 -0.00006 0.00000 0.00046 0.00046 2.53683 R12 2.54551 -0.00014 0.00000 -0.00049 -0.00021 2.54530 R13 2.05837 -0.00003 0.00000 0.00015 0.00015 2.05852 R14 2.78539 0.00004 0.00000 -0.00043 -0.00029 2.78510 R15 2.05709 -0.00002 0.00000 0.00006 0.00006 2.05715 R16 2.53619 -0.00013 0.00000 0.00055 0.00055 2.53674 R17 2.04189 0.00001 0.00000 -0.00047 -0.00047 2.04142 R18 2.04007 -0.00001 0.00000 0.00001 0.00001 2.04008 R19 2.04268 -0.00004 0.00000 -0.00010 -0.00010 2.04259 R20 2.04181 0.00001 0.00000 -0.00030 -0.00030 2.04151 A1 2.40501 -0.00013 0.00000 -0.00403 -0.00332 2.40169 A2 1.73030 0.00009 0.00000 0.03947 0.03917 1.76947 A3 1.15731 -0.00010 0.00000 -0.03112 -0.03138 1.12593 A4 2.10441 0.00005 0.00000 0.00109 0.00073 2.10514 A5 2.13047 -0.00003 0.00000 -0.00109 -0.00092 2.12955 A6 2.04831 -0.00002 0.00000 0.00001 0.00019 2.04849 A7 2.24313 -0.00011 0.00000 -0.04448 -0.04482 2.19831 A8 1.55631 0.00000 0.00000 0.06252 0.06295 1.61926 A9 0.88657 -0.00006 0.00000 -0.03691 -0.03667 0.84990 A10 2.12039 0.00009 0.00000 0.00118 0.00135 2.12173 A11 2.12610 0.00024 0.00000 0.00056 -0.00020 2.12590 A12 2.03665 -0.00034 0.00000 -0.00172 -0.00112 2.03553 A13 1.85262 0.00002 0.00000 -0.07481 -0.07474 1.77789 A14 1.79357 0.00020 0.00000 0.05922 0.05963 1.85321 A15 1.10585 -0.00016 0.00000 0.01053 0.01099 1.11685 A16 2.03392 -0.00022 0.00000 0.00194 0.00208 2.03601 A17 2.10705 0.00018 0.00000 -0.00211 -0.00207 2.10499 A18 2.14170 0.00004 0.00000 0.00026 0.00007 2.14177 A19 2.12720 -0.00001 0.00000 -0.00115 -0.00116 2.12604 A20 2.12267 -0.00003 0.00000 0.00151 0.00154 2.12421 A21 2.03318 0.00004 0.00000 -0.00033 -0.00035 2.03283 A22 2.10579 -0.00002 0.00000 0.00018 0.00021 2.10601 A23 2.04679 0.00002 0.00000 0.00018 0.00016 2.04695 A24 2.13059 0.00000 0.00000 -0.00035 -0.00037 2.13022 A25 2.02959 0.00014 0.00000 0.00326 0.00279 2.03238 A26 2.14215 -0.00017 0.00000 -0.00020 0.00003 2.14218 A27 2.11117 0.00003 0.00000 -0.00300 -0.00276 2.10841 A28 2.15775 -0.00002 0.00000 0.00045 0.00045 2.15820 A29 2.15406 -0.00001 0.00000 -0.00037 -0.00037 2.15368 A30 1.97137 0.00003 0.00000 -0.00007 -0.00007 1.97130 A31 2.15215 0.00005 0.00000 -0.00015 -0.00015 2.15200 A32 2.15957 -0.00005 0.00000 0.00038 0.00038 2.15995 A33 1.97140 0.00000 0.00000 -0.00023 -0.00023 1.97117 D1 1.65740 -0.00008 0.00000 0.02329 0.02328 1.68067 D2 -1.33316 -0.00006 0.00000 0.00925 0.00951 -1.32365 D3 1.70633 -0.00029 0.00000 0.02945 0.02793 1.73426 D4 -0.58020 -0.00035 0.00000 -0.00750 -0.00768 -0.58789 D5 -2.78397 0.00010 0.00000 0.03612 0.03729 -2.74668 D6 0.20309 -0.00024 0.00000 0.01905 0.01843 0.22152 D7 -1.94108 -0.00009 0.00000 0.02193 0.02341 -1.91767 D8 2.24047 -0.00006 0.00000 0.04854 0.04837 2.28884 D9 -2.02939 0.00002 0.00000 -0.05945 -0.05892 -2.08830 D10 0.02606 0.00001 0.00000 -0.00154 -0.00156 0.02451 D11 -3.12572 -0.00001 0.00000 0.00143 0.00142 -3.12430 D12 1.11196 -0.00002 0.00000 -0.05923 -0.05879 1.05317 D13 -3.11578 -0.00003 0.00000 -0.00132 -0.00143 -3.11721 D14 0.01563 -0.00006 0.00000 0.00165 0.00155 0.01717 D15 0.10461 -0.00002 0.00000 -0.00990 -0.00984 0.09476 D16 -3.04202 0.00000 0.00000 -0.00932 -0.00932 -3.05134 D17 -3.03675 0.00003 0.00000 -0.01011 -0.00997 -3.04671 D18 0.09981 0.00004 0.00000 -0.00953 -0.00944 0.09037 D19 0.13993 -0.00016 0.00000 -0.00544 -0.00487 0.13505 D20 2.12407 -0.00002 0.00000 0.01869 0.01973 2.14380 D21 -1.05086 0.00001 0.00000 0.02166 0.02264 -1.02822 D22 -2.23693 -0.00007 0.00000 -0.00160 -0.00218 -2.23911 D23 -0.25279 0.00007 0.00000 0.02253 0.02242 -0.23037 D24 2.85547 0.00010 0.00000 0.02551 0.02534 2.88080 D25 0.91435 -0.00005 0.00000 -0.00444 -0.00502 0.90934 D26 2.89849 0.00009 0.00000 0.01969 0.01959 2.91808 D27 -0.27644 0.00012 0.00000 0.02267 0.02250 -0.25393 D28 2.36283 -0.00004 0.00000 -0.08275 -0.08266 2.28017 D29 -0.75369 -0.00005 0.00000 -0.08549 -0.08544 -0.83913 D30 0.34549 -0.00008 0.00000 -0.03160 -0.03154 0.31395 D31 -2.77103 -0.00009 0.00000 -0.03434 -0.03432 -2.80535 D32 -2.76205 -0.00012 0.00000 -0.03459 -0.03448 -2.79653 D33 0.40462 -0.00012 0.00000 -0.03733 -0.03726 0.36736 D34 -1.61116 0.00011 0.00000 0.08428 0.08422 -1.52695 D35 1.54351 0.00010 0.00000 0.08501 0.08495 1.62846 D36 0.02348 -0.00004 0.00000 -0.00252 -0.00246 0.02103 D37 -3.10503 -0.00006 0.00000 -0.00179 -0.00173 -3.10675 D38 3.12963 -0.00002 0.00000 0.00067 0.00067 3.13030 D39 0.00112 -0.00003 0.00000 0.00141 0.00141 0.00252 D40 3.13121 0.00004 0.00000 0.00088 0.00087 3.13208 D41 -0.00510 0.00003 0.00000 0.00026 0.00031 -0.00479 D42 0.00828 -0.00001 0.00000 -0.00111 -0.00115 0.00714 D43 -3.12803 -0.00003 0.00000 -0.00173 -0.00170 -3.12973 D44 -0.23487 0.00003 0.00000 0.02181 0.02183 -0.21303 D45 2.88213 0.00004 0.00000 0.02453 0.02460 2.90673 D46 2.92444 -0.00002 0.00000 0.01993 0.01993 2.94437 D47 -0.24175 -0.00002 0.00000 0.02265 0.02269 -0.21906 D48 0.01032 -0.00001 0.00000 -0.00085 -0.00083 0.00948 D49 -3.13633 -0.00001 0.00000 0.00001 0.00002 -3.13631 D50 -3.10506 -0.00002 0.00000 -0.00380 -0.00381 -3.10887 D51 0.03148 -0.00001 0.00000 -0.00294 -0.00296 0.02852 Item Value Threshold Converged? Maximum Force 0.003557 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.288812 0.001800 NO RMS Displacement 0.073829 0.001200 NO Predicted change in Energy=-1.089288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.682427 -0.503965 0.748218 2 8 0 -2.358881 0.490557 1.694274 3 8 0 -2.763508 -1.903550 0.703049 4 6 0 1.242404 2.059860 0.260063 5 6 0 0.764662 1.042077 1.001470 6 6 0 1.004236 -0.363672 0.627865 7 6 0 2.129621 0.543647 -1.432809 8 6 0 1.993640 1.799161 -0.964440 9 1 0 1.088927 3.100280 0.541125 10 1 0 0.186654 1.214957 1.912183 11 1 0 2.678510 0.328794 -2.348880 12 1 0 2.428341 2.656571 -1.475249 13 6 0 1.525396 -0.610135 -0.743014 14 6 0 1.437208 -1.804536 -1.349338 15 1 0 0.977741 -2.672210 -0.898758 16 6 0 0.789604 -1.351697 1.510963 17 1 0 0.420791 -1.182455 2.512791 18 1 0 0.977609 -2.394829 1.302100 19 1 0 1.815944 -1.996495 -2.341893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410240 0.000000 3 O 1.402659 2.622594 0.000000 4 C 4.713363 4.181976 5.652626 0.000000 5 C 3.786397 3.246640 4.605839 1.346776 0.000000 6 C 3.691294 3.630081 4.070967 2.462825 1.474145 7 C 5.386109 5.470659 5.873106 2.439646 2.835006 8 C 5.486638 5.265515 6.254682 1.460044 2.438928 9 H 5.220783 4.475241 6.317103 1.088589 2.133839 10 H 3.541346 2.655558 4.459882 2.134940 1.092418 11 H 6.247011 6.461313 6.626703 3.444644 3.923829 12 H 6.407242 6.136366 7.245343 2.184907 3.392427 13 C 4.465515 4.715878 4.707305 2.866202 2.520266 14 C 4.802355 5.379713 4.676335 4.190665 3.752575 15 H 4.561869 5.278253 4.141687 4.879077 4.177582 16 C 3.654508 3.652460 3.685360 3.661761 2.447520 17 H 3.633734 3.345969 3.732948 4.032671 2.711250 18 H 4.156683 4.428478 3.820494 4.582598 3.456594 19 H 5.657895 6.317059 5.500154 4.853157 4.638554 6 7 8 9 10 6 C 0.000000 7 C 2.517160 0.000000 8 C 2.862202 1.346914 0.000000 9 H 3.466072 3.393498 2.185896 0.000000 10 H 2.193167 3.926162 3.446948 2.499668 0.000000 11 H 3.484783 1.089324 2.132533 4.308136 5.015105 12 H 3.946268 2.134358 1.088597 2.461030 4.310233 13 C 1.487165 1.473810 2.464343 3.950531 3.489020 14 C 2.484529 2.449565 3.666660 5.268052 4.617222 15 H 2.767784 3.457423 4.585796 5.950400 4.861818 16 C 1.342432 3.748836 4.183925 4.566210 2.666878 17 H 2.136295 4.633280 4.843039 4.761899 2.482566 18 H 2.140304 4.176302 4.874328 5.548666 3.745446 19 H 3.484888 2.716090 4.041776 5.900632 5.573614 11 12 13 14 15 11 H 0.000000 12 H 2.498872 0.000000 13 C 2.188621 3.467398 0.000000 14 C 2.662896 4.571617 1.342387 0.000000 15 H 3.741857 5.552701 2.139237 1.080273 0.000000 16 C 4.614152 5.260146 2.484294 2.967453 2.754252 17 H 5.569291 5.888365 3.485393 4.041797 3.764071 18 H 4.862184 5.944319 2.769060 2.754958 2.218268 19 H 2.480129 4.772539 2.136078 1.079562 1.800504 16 17 18 19 16 C 0.000000 17 H 1.080891 0.000000 18 H 1.080321 1.801574 0.000000 19 H 4.039014 5.116353 3.760340 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 16 0 2.582001 -0.208270 -0.604453 2 8 0 2.367178 -1.396580 0.123933 3 8 0 3.017416 1.100054 -0.347244 4 6 0 -1.789385 -1.849075 0.039384 5 6 0 -0.818444 -1.213848 0.723171 6 6 0 -0.786407 0.255909 0.832215 7 6 0 -2.783507 0.252568 -0.699999 8 6 0 -2.832772 -1.092382 -0.646537 9 1 0 -1.832696 -2.934764 -0.027168 10 1 0 -0.019547 -1.759935 1.230054 11 1 0 -3.547007 0.835176 -1.214062 12 1 0 -3.638175 -1.659843 -1.109524 13 6 0 -1.681656 1.012482 -0.083093 14 6 0 -1.499175 2.311714 -0.367167 15 1 0 -0.690766 2.904703 0.035112 16 6 0 -0.006684 0.856723 1.745000 17 1 0 0.639765 0.315784 2.421619 18 1 0 0.032779 1.926549 1.889947 19 1 0 -2.144945 2.872312 -1.026079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4870505 0.5748989 0.4885028 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 321.9897831300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999558 0.025838 0.000767 -0.014708 Ang= 3.41 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) = -0.141535274662E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9996 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 16 0.000680819 0.005415508 0.001962791 2 8 -0.000417492 -0.001913770 -0.001672093 3 8 -0.000381068 -0.003560205 -0.000203512 4 6 0.000048297 -0.000219790 0.000036100 5 6 0.000122437 0.000298742 -0.000534072 6 6 0.000123242 0.000010898 0.000548488 7 6 -0.000111337 0.000061174 -0.000123917 8 6 -0.000015868 0.000016778 0.000077922 9 1 -0.000090060 -0.000012881 -0.000063002 10 1 -0.000005976 -0.000232592 0.000039515 11 1 0.000039765 0.000001959 0.000041641 12 1 0.000009277 -0.000005929 0.000017936 13 6 0.000124149 0.000041516 -0.000118041 14 6 0.000061699 0.000045032 0.000123808 15 1 0.000003654 0.000007623 0.000020608 16 6 -0.000169007 0.000062506 -0.000097035 17 1 -0.000014753 -0.000027970 -0.000037327 18 1 0.000005453 -0.000000898 -0.000020507 19 1 -0.000013230 0.000012299 0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.005415508 RMS 0.000974259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003441940 RMS 0.000434043 Search for a saddle point. Step number 34 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00319 0.00001 0.00086 0.00156 0.00300 Eigenvalues --- 0.00460 0.00694 0.00910 0.01296 0.01647 Eigenvalues --- 0.01814 0.01827 0.01926 0.02130 0.02427 Eigenvalues --- 0.02494 0.02639 0.03226 0.04637 0.04774 Eigenvalues --- 0.08183 0.08580 0.08659 0.10284 0.10819 Eigenvalues --- 0.10964 0.11140 0.11338 0.11562 0.11845 Eigenvalues --- 0.13916 0.14857 0.18048 0.26033 0.26774 Eigenvalues --- 0.26998 0.27037 0.27465 0.27790 0.27928 Eigenvalues --- 0.28417 0.33126 0.35881 0.36068 0.42018 Eigenvalues --- 0.46626 0.51549 0.52912 0.63816 0.76291 Eigenvalues --- 0.78269 Eigenvectors required to have negative eigenvalues: D5 D9 R3 D12 A9 1 0.36563 0.27515 0.26868 0.26781 0.25208 D4 D20 D21 A7 D7 1 0.25000 -0.23457 -0.22715 -0.20564 0.20117 RFO step: Lambda0=6.419794499D-05 Lambda=-2.66199170D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.07740955 RMS(Int)= 0.00291457 Iteration 2 RMS(Cart)= 0.00393895 RMS(Int)= 0.00029944 Iteration 3 RMS(Cart)= 0.00001047 RMS(Int)= 0.00029929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66497 -0.00263 0.00000 0.00004 0.00009 2.66506 R2 2.65064 0.00344 0.00000 -0.00082 -0.00071 2.64993 R3 6.13526 -0.00010 0.00000 -0.12580 -0.12569 6.00957 R4 7.69301 0.00024 0.00000 0.23571 0.23559 7.92860 R5 2.54504 -0.00018 0.00000 -0.00021 -0.00028 2.54475 R6 2.75908 -0.00011 0.00000 -0.00118 -0.00097 2.75812 R7 2.05713 -0.00002 0.00000 0.00020 0.00020 2.05733 R8 2.78573 -0.00015 0.00000 -0.00059 -0.00093 2.78480 R9 2.06437 0.00000 0.00000 0.00087 0.00087 2.06525 R10 2.81034 0.00008 0.00000 0.00008 -0.00015 2.81019 R11 2.53683 -0.00010 0.00000 0.00073 0.00073 2.53756 R12 2.54530 -0.00006 0.00000 0.00024 0.00054 2.54584 R13 2.05852 -0.00002 0.00000 0.00031 0.00031 2.05883 R14 2.78510 0.00002 0.00000 -0.00023 -0.00013 2.78497 R15 2.05715 -0.00001 0.00000 0.00013 0.00013 2.05728 R16 2.53674 -0.00013 0.00000 0.00079 0.00079 2.53753 R17 2.04142 0.00000 0.00000 -0.00052 -0.00052 2.04090 R18 2.04008 -0.00001 0.00000 0.00002 0.00002 2.04010 R19 2.04259 -0.00003 0.00000 -0.00024 -0.00024 2.04234 R20 2.04151 0.00001 0.00000 -0.00031 -0.00031 2.04120 A1 2.40169 -0.00009 0.00000 0.00397 0.00463 2.40632 A2 1.76947 0.00002 0.00000 0.04175 0.04162 1.81109 A3 1.12593 -0.00011 0.00000 -0.03237 -0.03277 1.09317 A4 2.10514 0.00006 0.00000 0.00031 -0.00007 2.10507 A5 2.12955 -0.00003 0.00000 -0.00073 -0.00054 2.12902 A6 2.04849 -0.00003 0.00000 0.00042 0.00061 2.04910 A7 2.19831 -0.00012 0.00000 -0.06048 -0.06037 2.13793 A8 1.61926 0.00005 0.00000 0.05794 0.05837 1.67763 A9 0.84990 -0.00009 0.00000 -0.01368 -0.01296 0.83694 A10 2.12173 0.00013 0.00000 0.00309 0.00309 2.12483 A11 2.12590 0.00012 0.00000 -0.00150 -0.00170 2.12420 A12 2.03553 -0.00026 0.00000 -0.00157 -0.00138 2.03415 A13 1.77789 0.00008 0.00000 -0.06979 -0.06974 1.70815 A14 1.85321 0.00013 0.00000 0.05333 0.05362 1.90682 A15 1.11685 -0.00015 0.00000 0.01037 0.01078 1.12762 A16 2.03601 -0.00018 0.00000 0.00352 0.00351 2.03952 A17 2.10499 0.00019 0.00000 -0.00323 -0.00318 2.10181 A18 2.14177 -0.00001 0.00000 -0.00013 -0.00019 2.14158 A19 2.12604 0.00002 0.00000 -0.00181 -0.00175 2.12429 A20 2.12421 -0.00006 0.00000 0.00259 0.00247 2.12668 A21 2.03283 0.00003 0.00000 -0.00074 -0.00069 2.03214 A22 2.10601 -0.00004 0.00000 0.00035 0.00035 2.10635 A23 2.04695 0.00002 0.00000 0.00018 0.00018 2.04713 A24 2.13022 0.00003 0.00000 -0.00053 -0.00053 2.12969 A25 2.03238 0.00010 0.00000 0.00377 0.00311 2.03549 A26 2.14218 -0.00015 0.00000 0.00022 0.00055 2.14273 A27 2.10841 0.00005 0.00000 -0.00390 -0.00357 2.10484 A28 2.15820 -0.00002 0.00000 0.00070 0.00070 2.15890 A29 2.15368 0.00000 0.00000 -0.00036 -0.00036 2.15332 A30 1.97130 0.00002 0.00000 -0.00034 -0.00034 1.97096 A31 2.15200 0.00004 0.00000 0.00000 0.00000 2.15200 A32 2.15995 -0.00004 0.00000 0.00054 0.00054 2.16048 A33 1.97117 0.00000 0.00000 -0.00054 -0.00054 1.97063 D1 1.68067 -0.00013 0.00000 0.02099 0.02082 1.70149 D2 -1.32365 -0.00001 0.00000 0.00572 0.00581 -1.31784 D3 1.73426 -0.00016 0.00000 0.02482 0.02359 1.75784 D4 -0.58789 -0.00031 0.00000 0.00522 0.00560 -0.58229 D5 -2.74668 0.00006 0.00000 0.05957 0.06003 -2.68665 D6 0.22152 -0.00026 0.00000 0.02253 0.02197 0.24349 D7 -1.91767 -0.00015 0.00000 0.02878 0.03019 -1.88748 D8 2.28884 -0.00008 0.00000 0.04946 0.04937 2.33821 D9 -2.08830 -0.00009 0.00000 -0.03303 -0.03280 -2.12110 D10 0.02451 0.00001 0.00000 -0.00113 -0.00116 0.02335 D11 -3.12430 0.00000 0.00000 0.00265 0.00268 -3.12162 D12 1.05317 -0.00012 0.00000 -0.03335 -0.03315 1.02002 D13 -3.11721 -0.00001 0.00000 -0.00144 -0.00151 -3.11872 D14 0.01717 -0.00002 0.00000 0.00233 0.00233 0.01950 D15 0.09476 -0.00001 0.00000 -0.01675 -0.01670 0.07806 D16 -3.05134 0.00001 0.00000 -0.01690 -0.01689 -3.06823 D17 -3.04671 0.00001 0.00000 -0.01645 -0.01637 -3.06308 D18 0.09037 0.00003 0.00000 -0.01661 -0.01656 0.07381 D19 0.13505 -0.00010 0.00000 -0.01157 -0.01111 0.12395 D20 2.14380 0.00002 0.00000 0.00919 0.01001 2.15381 D21 -1.02822 0.00004 0.00000 0.01494 0.01574 -1.01248 D22 -2.23911 -0.00008 0.00000 0.01493 0.01451 -2.22461 D23 -0.23037 0.00004 0.00000 0.03568 0.03562 -0.19475 D24 2.88080 0.00006 0.00000 0.04143 0.04135 2.92215 D25 0.90934 -0.00007 0.00000 0.01134 0.01086 0.92020 D26 2.91808 0.00005 0.00000 0.03209 0.03197 2.95005 D27 -0.25393 0.00007 0.00000 0.03785 0.03770 -0.21623 D28 2.28017 0.00002 0.00000 -0.10092 -0.10105 2.17912 D29 -0.83913 0.00002 0.00000 -0.10591 -0.10605 -0.94518 D30 0.31395 -0.00006 0.00000 -0.05200 -0.05193 0.26202 D31 -2.80535 -0.00007 0.00000 -0.05699 -0.05692 -2.86228 D32 -2.79653 -0.00008 0.00000 -0.05783 -0.05774 -2.85427 D33 0.36736 -0.00009 0.00000 -0.06282 -0.06274 0.30462 D34 -1.52695 0.00007 0.00000 0.07502 0.07497 -1.45198 D35 1.62846 0.00005 0.00000 0.07544 0.07538 1.70384 D36 0.02103 -0.00002 0.00000 -0.00543 -0.00538 0.01564 D37 -3.10675 -0.00004 0.00000 -0.00501 -0.00497 -3.11172 D38 3.13030 0.00000 0.00000 0.00074 0.00075 3.13106 D39 0.00252 -0.00002 0.00000 0.00116 0.00117 0.00369 D40 3.13208 0.00004 0.00000 0.00041 0.00040 3.13248 D41 -0.00479 0.00002 0.00000 0.00057 0.00060 -0.00419 D42 0.00714 -0.00001 0.00000 -0.00251 -0.00252 0.00462 D43 -3.12973 -0.00002 0.00000 -0.00235 -0.00232 -3.13205 D44 -0.21303 0.00003 0.00000 0.03690 0.03691 -0.17612 D45 2.90673 0.00003 0.00000 0.04184 0.04185 2.94857 D46 2.94437 -0.00002 0.00000 0.03414 0.03415 2.97852 D47 -0.21906 -0.00001 0.00000 0.03908 0.03909 -0.17997 D48 0.00948 0.00000 0.00000 -0.00078 -0.00079 0.00869 D49 -3.13631 -0.00001 0.00000 0.00004 0.00003 -3.13628 D50 -3.10887 -0.00001 0.00000 -0.00607 -0.00606 -3.11494 D51 0.02852 -0.00002 0.00000 -0.00525 -0.00524 0.02327 Item Value Threshold Converged? Maximum Force 0.003442 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.334122 0.001800 NO RMS Displacement 0.079960 0.001200 NO Predicted change in Energy=-9.649554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.739765 -0.385593 0.787459 2 8 0 -2.314454 0.600675 1.701405 3 8 0 -2.940318 -1.773393 0.773600 4 6 0 1.206681 2.036522 0.263428 5 6 0 0.761923 1.003073 1.003409 6 6 0 1.019403 -0.395284 0.616165 7 6 0 2.111387 0.551305 -1.447616 8 6 0 1.941812 1.801572 -0.975368 9 1 0 1.036788 3.071090 0.556780 10 1 0 0.193880 1.158287 1.924074 11 1 0 2.649866 0.357402 -2.374668 12 1 0 2.336929 2.673203 -1.494340 13 6 0 1.564685 -0.625028 -0.748135 14 6 0 1.552639 -1.829115 -1.342399 15 1 0 1.143247 -2.718340 -0.886254 16 6 0 0.791463 -1.394236 1.484091 17 1 0 0.404438 -1.237460 2.480925 18 1 0 0.985926 -2.434396 1.267314 19 1 0 1.949941 -2.007923 -2.330153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410287 0.000000 3 O 1.402284 2.624638 0.000000 4 C 4.660009 4.065443 5.654496 0.000000 5 C 3.773174 3.180128 4.633375 1.346626 0.000000 6 C 3.763081 3.644760 4.195636 2.464382 1.473653 7 C 5.422824 5.432020 5.988134 2.439680 2.834197 8 C 5.459708 5.169435 6.298766 1.459532 2.438298 9 H 5.124863 4.317863 6.271635 1.088692 2.133477 10 H 3.504530 2.579195 4.443144 2.134200 1.092881 11 H 6.292790 6.427909 6.760328 3.444093 3.923343 12 H 6.351036 6.011948 7.263959 2.184621 3.392452 13 C 4.576425 4.748717 4.891776 2.869718 2.522508 14 C 5.004476 5.488445 4.966610 4.200181 3.761560 15 H 4.829162 5.446791 4.508164 4.892291 4.191079 16 C 3.737944 3.697785 3.817689 3.665041 2.445203 17 H 3.671446 3.373242 3.793359 4.034829 2.707551 18 H 4.278858 4.504730 4.011991 4.587552 3.454853 19 H 5.860444 6.422095 5.796803 4.861753 4.646517 6 7 8 9 10 6 C 0.000000 7 C 2.519455 0.000000 8 C 2.865308 1.347199 0.000000 9 H 3.466926 3.394362 2.185914 0.000000 10 H 2.192190 3.926010 3.446135 2.497760 0.000000 11 H 3.488556 1.089487 2.131903 4.308075 5.015223 12 H 3.950407 2.134363 1.088664 2.460849 4.309662 13 C 1.487088 1.473742 2.466222 3.955095 3.492853 14 C 2.485193 2.447380 3.669885 5.280625 4.630404 15 H 2.769330 3.455864 4.590779 5.967511 4.881340 16 C 1.342817 3.757956 4.193498 4.567190 2.658207 17 H 2.136533 4.641852 4.852339 4.760862 2.468607 18 H 2.140816 4.189501 4.887409 5.551380 3.737117 19 H 3.485297 2.711933 4.043237 5.913088 5.586330 11 12 13 14 15 11 H 0.000000 12 H 2.497166 0.000000 13 C 2.188240 3.468647 0.000000 14 C 2.655248 4.572643 1.342803 0.000000 15 H 3.734363 5.555482 2.139776 1.079996 0.000000 16 C 4.627301 5.272909 2.484428 2.959316 2.737798 17 H 5.582321 5.901740 3.485409 4.035619 3.751897 18 H 4.881277 5.961502 2.769623 2.738271 2.177896 19 H 2.467112 4.770879 2.136259 1.079574 1.800081 16 17 18 19 16 C 0.000000 17 H 1.080762 0.000000 18 H 1.080157 1.801009 0.000000 19 H 4.033254 5.111620 3.748730 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 16 0 2.621294 -0.201409 -0.590527 2 8 0 2.359794 -1.336416 0.204639 3 8 0 3.105141 1.102893 -0.414198 4 6 0 -1.667556 -1.883618 0.110626 5 6 0 -0.761351 -1.150872 0.785366 6 6 0 -0.827021 0.320845 0.822680 7 6 0 -2.790617 0.107554 -0.741432 8 6 0 -2.739541 -1.234671 -0.637671 9 1 0 -1.634977 -2.971745 0.097673 10 1 0 0.059200 -1.617332 1.336274 11 1 0 -3.578319 0.609011 -1.302725 12 1 0 -3.482666 -1.878482 -1.105071 13 6 0 -1.775927 0.975000 -0.117048 14 6 0 -1.719138 2.283381 -0.413751 15 1 0 -0.982671 2.959124 -0.004632 16 6 0 -0.076102 1.013156 1.694449 17 1 0 0.609426 0.547199 2.387977 18 1 0 -0.101021 2.089077 1.786720 19 1 0 -2.405643 2.769216 -1.090623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4712756 0.5640885 0.4798068 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 321.1482211012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999532 0.026268 0.002321 -0.015519 Ang= 3.51 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) = -0.142335064901E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9996 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 16 0.001205128 0.005655941 0.001806460 2 8 -0.000693699 -0.002236357 -0.001658460 3 8 -0.000605849 -0.003486110 0.000004829 4 6 0.000123171 -0.000152599 -0.000067660 5 6 0.000052096 0.000336399 -0.000357115 6 6 0.000009292 -0.000281613 0.000446869 7 6 -0.000122268 0.000339965 0.000037113 8 6 0.000044395 -0.000289325 -0.000061301 9 1 -0.000111885 -0.000036185 -0.000096913 10 1 -0.000077292 -0.000094393 0.000037020 11 1 0.000042793 0.000006072 0.000063097 12 1 0.000021955 -0.000028413 0.000032092 13 6 0.000239508 0.000118117 -0.000206846 14 6 -0.000007278 0.000140488 0.000065018 15 1 -0.000018273 -0.000015035 0.000041768 16 6 -0.000074641 0.000039383 -0.000031361 17 1 -0.000039107 -0.000012329 -0.000032503 18 1 0.000018465 -0.000010793 -0.000028369 19 1 -0.000006512 0.000006787 0.000006263 ------------------------------------------------------------------- Cartesian Forces: Max 0.005655941 RMS 0.001012600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003443948 RMS 0.000450906 Search for a saddle point. Step number 35 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00003 0.00039 0.00126 0.00152 0.00264 Eigenvalues --- 0.00404 0.00700 0.00913 0.01293 0.01647 Eigenvalues --- 0.01815 0.01830 0.01925 0.02131 0.02427 Eigenvalues --- 0.02485 0.02639 0.03225 0.04630 0.04758 Eigenvalues --- 0.08256 0.08580 0.08661 0.10363 0.10832 Eigenvalues --- 0.10924 0.11143 0.11346 0.11562 0.11793 Eigenvalues --- 0.13904 0.14913 0.18055 0.26039 0.26774 Eigenvalues --- 0.26998 0.27038 0.27485 0.27790 0.27930 Eigenvalues --- 0.28419 0.33195 0.35916 0.36470 0.41927 Eigenvalues --- 0.46599 0.51656 0.52962 0.63817 0.76292 Eigenvalues --- 0.78280 Eigenvectors required to have negative eigenvalues: R4 R3 D5 D1 D21 1 0.63396 -0.26072 -0.20078 0.19794 0.19555 D4 D20 D35 D9 D12 1 -0.19483 0.19124 0.17528 -0.17101 -0.17093 RFO step: Lambda0=3.601926875D-04 Lambda=-1.02839970D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.06179744 RMS(Int)= 0.00540019 Iteration 2 RMS(Cart)= 0.00553126 RMS(Int)= 0.00031122 Iteration 3 RMS(Cart)= 0.00001155 RMS(Int)= 0.00031103 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66506 -0.00288 0.00000 -0.00443 -0.00418 2.66088 R2 2.64993 0.00344 0.00000 0.00540 0.00565 2.65558 R3 6.00957 -0.00006 0.00000 0.12116 0.12149 6.13106 R4 7.92860 0.00018 0.00000 -0.24770 -0.24807 7.68053 R5 2.54475 -0.00006 0.00000 -0.00030 -0.00034 2.54442 R6 2.75812 -0.00010 0.00000 0.00033 0.00050 2.75862 R7 2.05733 -0.00004 0.00000 -0.00003 -0.00003 2.05730 R8 2.78480 0.00001 0.00000 0.00016 -0.00021 2.78459 R9 2.06525 0.00006 0.00000 -0.00126 -0.00126 2.06399 R10 2.81019 0.00015 0.00000 0.00034 0.00016 2.81035 R11 2.53756 -0.00006 0.00000 -0.00061 -0.00061 2.53695 R12 2.54584 -0.00041 0.00000 -0.00008 0.00013 2.54597 R13 2.05883 -0.00003 0.00000 -0.00023 -0.00023 2.05860 R14 2.78497 -0.00001 0.00000 0.00018 0.00023 2.78520 R15 2.05728 -0.00003 0.00000 -0.00011 -0.00011 2.05717 R16 2.53753 -0.00017 0.00000 -0.00055 -0.00055 2.53698 R17 2.04090 0.00004 0.00000 0.00043 0.00043 2.04132 R18 2.04010 -0.00001 0.00000 -0.00005 -0.00005 2.04005 R19 2.04234 -0.00002 0.00000 -0.00022 -0.00022 2.04212 R20 2.04120 0.00002 0.00000 0.00041 0.00041 2.04161 A1 2.40632 -0.00016 0.00000 0.00067 0.00264 2.40896 A2 1.81109 0.00003 0.00000 -0.04218 -0.04208 1.76902 A3 1.09317 -0.00006 0.00000 0.05092 0.05050 1.14367 A4 2.10507 0.00008 0.00000 -0.00017 -0.00037 2.10469 A5 2.12902 -0.00002 0.00000 0.00039 0.00049 2.12951 A6 2.04910 -0.00005 0.00000 -0.00022 -0.00012 2.04898 A7 2.13793 -0.00004 0.00000 -0.00127 -0.00166 2.13627 A8 1.67763 0.00004 0.00000 -0.03181 -0.03213 1.64550 A9 0.83694 -0.00008 0.00000 0.04517 0.04532 0.88226 A10 2.12483 0.00005 0.00000 -0.00061 -0.00074 2.12408 A11 2.12420 0.00013 0.00000 0.00192 0.00206 2.12627 A12 2.03415 -0.00017 0.00000 -0.00131 -0.00132 2.03283 A13 1.70815 0.00003 0.00000 0.05421 0.05397 1.76212 A14 1.90682 0.00022 0.00000 -0.05496 -0.05454 1.85228 A15 1.12762 -0.00015 0.00000 0.00284 0.00309 1.13072 A16 2.03952 -0.00026 0.00000 -0.00299 -0.00263 2.03689 A17 2.10181 0.00017 0.00000 0.00261 0.00207 2.10388 A18 2.14158 0.00009 0.00000 0.00032 0.00051 2.14208 A19 2.12429 -0.00001 0.00000 0.00108 0.00111 2.12540 A20 2.12668 0.00000 0.00000 -0.00151 -0.00158 2.12510 A21 2.03214 0.00001 0.00000 0.00042 0.00045 2.03260 A22 2.10635 0.00000 0.00000 -0.00047 -0.00042 2.10594 A23 2.04713 0.00000 0.00000 0.00001 -0.00001 2.04712 A24 2.12969 0.00000 0.00000 0.00046 0.00043 2.13012 A25 2.03549 0.00013 0.00000 -0.00136 -0.00184 2.03365 A26 2.14273 -0.00016 0.00000 -0.00091 -0.00067 2.14206 A27 2.10484 0.00003 0.00000 0.00222 0.00246 2.10729 A28 2.15890 -0.00004 0.00000 -0.00064 -0.00064 2.15826 A29 2.15332 0.00001 0.00000 0.00035 0.00035 2.15367 A30 1.97096 0.00002 0.00000 0.00029 0.00028 1.97124 A31 2.15200 0.00003 0.00000 0.00087 0.00087 2.15286 A32 2.16048 -0.00004 0.00000 -0.00075 -0.00075 2.15974 A33 1.97063 0.00002 0.00000 -0.00009 -0.00009 1.97054 D1 1.70149 -0.00012 0.00000 -0.06274 -0.06238 1.63911 D2 -1.31784 -0.00002 0.00000 0.00038 0.00098 -1.31685 D3 1.75784 -0.00026 0.00000 0.01593 0.01534 1.77319 D4 -0.58229 -0.00034 0.00000 0.04927 0.04831 -0.53398 D5 -2.68665 -0.00009 0.00000 0.03826 0.03817 -2.64849 D6 0.24349 -0.00023 0.00000 0.01651 0.01636 0.25985 D7 -1.88748 -0.00005 0.00000 0.01383 0.01497 -1.87251 D8 2.33821 -0.00004 0.00000 -0.00629 -0.00583 2.33238 D9 -2.12110 -0.00009 0.00000 0.05210 0.05227 -2.06883 D10 0.02335 -0.00001 0.00000 -0.00256 -0.00257 0.02078 D11 -3.12162 -0.00002 0.00000 -0.00372 -0.00380 -3.12541 D12 1.02002 -0.00010 0.00000 0.05229 0.05245 1.07247 D13 -3.11872 -0.00003 0.00000 -0.00237 -0.00240 -3.12112 D14 0.01950 -0.00004 0.00000 -0.00353 -0.00362 0.01588 D15 0.07806 0.00003 0.00000 0.01211 0.01212 0.09017 D16 -3.06823 0.00003 0.00000 0.01281 0.01281 -3.05542 D17 -3.06308 0.00004 0.00000 0.01193 0.01195 -3.05113 D18 0.07381 0.00004 0.00000 0.01262 0.01264 0.08646 D19 0.12395 -0.00013 0.00000 -0.02071 -0.02093 0.10302 D20 2.15381 0.00005 0.00000 -0.05309 -0.05296 2.10085 D21 -1.01248 0.00005 0.00000 -0.05532 -0.05516 -1.06764 D22 -2.22461 -0.00014 0.00000 0.01251 0.01211 -2.21249 D23 -0.19475 0.00004 0.00000 -0.01987 -0.01992 -0.21467 D24 2.92215 0.00004 0.00000 -0.02210 -0.02212 2.90004 D25 0.92020 -0.00014 0.00000 0.01361 0.01327 0.93346 D26 2.95005 0.00004 0.00000 -0.01878 -0.01876 2.93129 D27 -0.21623 0.00004 0.00000 -0.02101 -0.02096 -0.23719 D28 2.17912 0.00003 0.00000 0.06214 0.06210 2.24122 D29 -0.94518 0.00002 0.00000 0.06551 0.06547 -0.87971 D30 0.26202 -0.00001 0.00000 0.03253 0.03257 0.29459 D31 -2.86228 -0.00002 0.00000 0.03589 0.03594 -2.82634 D32 -2.85427 -0.00002 0.00000 0.03478 0.03479 -2.81948 D33 0.30462 -0.00002 0.00000 0.03815 0.03816 0.34278 D34 -1.45198 0.00013 0.00000 -0.06649 -0.06628 -1.51825 D35 1.70384 0.00011 0.00000 -0.06934 -0.06912 1.63472 D36 0.01564 -0.00002 0.00000 0.00322 0.00309 0.01873 D37 -3.11172 -0.00005 0.00000 0.00037 0.00024 -3.11148 D38 3.13106 -0.00003 0.00000 0.00081 0.00071 3.13177 D39 0.00369 -0.00005 0.00000 -0.00204 -0.00213 0.00156 D40 3.13248 0.00002 0.00000 0.00124 0.00126 3.13374 D41 -0.00419 0.00002 0.00000 0.00051 0.00053 -0.00366 D42 0.00462 -0.00001 0.00000 0.00251 0.00252 0.00714 D43 -3.13205 -0.00001 0.00000 0.00178 0.00179 -3.13026 D44 -0.17612 -0.00002 0.00000 -0.02491 -0.02487 -0.20100 D45 2.94857 -0.00002 0.00000 -0.02822 -0.02820 2.92037 D46 2.97852 -0.00005 0.00000 -0.02371 -0.02368 2.95484 D47 -0.17997 -0.00004 0.00000 -0.02702 -0.02701 -0.20698 D48 0.00869 0.00000 0.00000 0.00073 0.00072 0.00942 D49 -3.13628 0.00000 0.00000 -0.00021 -0.00022 -3.13650 D50 -3.11494 -0.00001 0.00000 0.00426 0.00427 -3.11066 D51 0.02327 -0.00001 0.00000 0.00332 0.00333 0.02661 Item Value Threshold Converged? Maximum Force 0.003444 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.328707 0.001800 NO RMS Displacement 0.064271 0.001200 NO Predicted change in Energy= 9.656237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.689540 -0.455102 0.713096 2 8 0 -2.377326 0.572740 1.623449 3 8 0 -2.766374 -1.858263 0.707818 4 6 0 1.231327 2.048424 0.274196 5 6 0 0.778586 1.023318 1.020589 6 6 0 1.018583 -0.379030 0.637001 7 6 0 2.103374 0.545995 -1.438783 8 6 0 1.960283 1.799368 -0.965805 9 1 0 1.073144 3.086234 0.562534 10 1 0 0.218180 1.186479 1.943768 11 1 0 2.637398 0.340100 -2.365682 12 1 0 2.373191 2.663015 -1.484154 13 6 0 1.529610 -0.617421 -0.739119 14 6 0 1.460374 -1.815040 -1.341827 15 1 0 1.024855 -2.691295 -0.884250 16 6 0 0.809013 -1.372133 1.515706 17 1 0 0.446445 -1.209541 2.520646 18 1 0 0.993472 -2.414298 1.298736 19 1 0 1.831875 -2.001188 -2.338199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408076 0.000000 3 O 1.405273 2.626693 0.000000 4 C 4.672630 4.125592 5.606411 0.000000 5 C 3.782614 3.244417 4.579091 1.346447 0.000000 6 C 3.709684 3.662123 4.064363 2.463619 1.473540 7 C 5.348345 5.427214 5.839760 2.439683 2.833975 8 C 5.433434 5.198433 6.206494 1.459797 2.438119 9 H 5.169286 4.398743 6.261874 1.088674 2.133589 10 H 3.558676 2.686248 4.439098 2.134686 1.092216 11 H 6.203828 6.412078 6.593933 3.444468 3.922856 12 H 6.338913 6.049286 7.187617 2.184805 3.391919 13 C 4.465031 4.718300 4.699872 2.867492 2.520443 14 C 4.826378 5.405765 4.697692 4.194084 3.755279 15 H 4.620477 5.340161 4.195479 4.883601 4.181795 16 C 3.704727 3.734554 3.697620 3.663319 2.446273 17 H 3.697407 3.457625 3.745583 4.034466 2.710378 18 H 4.212600 4.515541 3.846401 4.584991 3.455539 19 H 5.669566 6.327491 5.517477 4.856400 4.640961 6 7 8 9 10 6 C 0.000000 7 C 2.518198 0.000000 8 C 2.863775 1.347267 0.000000 9 H 3.466494 3.394033 2.186061 0.000000 10 H 2.190686 3.925026 3.446182 2.499568 0.000000 11 H 3.486232 1.089365 2.132511 4.308433 5.014013 12 H 3.948202 2.134628 1.088607 2.461335 4.309859 13 C 1.487173 1.473862 2.465306 3.952180 3.488809 14 C 2.484565 2.448945 3.668139 5.272478 4.620313 15 H 2.767817 3.456986 4.587781 5.956120 4.866779 16 C 1.342497 3.752811 4.188287 4.566765 2.660605 17 H 2.136635 4.637283 4.847740 4.762419 2.475037 18 H 2.140290 4.182012 4.880354 5.550153 3.739351 19 H 3.484918 2.714922 4.042794 5.905234 5.576780 11 12 13 14 15 11 H 0.000000 12 H 2.498567 0.000000 13 C 2.188549 3.468136 0.000000 14 C 2.660505 4.572359 1.342513 0.000000 15 H 3.739557 5.553966 2.139345 1.080221 0.000000 16 C 4.619514 5.265761 2.484570 2.964108 2.747101 17 H 5.574752 5.894698 3.485674 4.038983 3.758120 18 H 4.870026 5.952077 2.769308 2.747669 2.200713 19 H 2.476136 4.772547 2.136173 1.079547 1.800417 16 17 18 19 16 C 0.000000 17 H 1.080646 0.000000 18 H 1.080375 1.801039 0.000000 19 H 4.036651 5.114147 3.755114 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 16 0 2.577050 -0.206872 -0.604604 2 8 0 2.362430 -1.401896 0.108514 3 8 0 2.999770 1.106714 -0.338912 4 6 0 -1.737524 -1.860750 0.090102 5 6 0 -0.803388 -1.183177 0.783792 6 6 0 -0.801165 0.289059 0.845732 7 6 0 -2.754409 0.195327 -0.740890 8 6 0 -2.773903 -1.148836 -0.651589 9 1 0 -1.755024 -2.948756 0.056248 10 1 0 -0.010262 -1.694803 1.333450 11 1 0 -3.514336 0.744488 -1.295551 12 1 0 -3.549579 -1.748020 -1.125265 13 6 0 -1.693241 0.999491 -0.108820 14 6 0 -1.543615 2.298566 -0.412723 15 1 0 -0.766215 2.924447 0.000558 16 6 0 -0.046187 0.932719 1.750170 17 1 0 0.598642 0.426315 2.454120 18 1 0 -0.025606 2.007404 1.858963 19 1 0 -2.187430 2.825943 -1.100326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4617868 0.5790260 0.4920156 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 321.9382602819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.014524 -0.000395 0.010263 Ang= -2.04 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) = -0.141268681180E-01 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 0.9996 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 16 0.000078989 0.001414911 0.000349831 2 8 -0.000031736 -0.001010024 -0.000365814 3 8 -0.000151096 -0.000501778 0.000129696 4 6 0.000174889 0.000024758 -0.000138216 5 6 -0.000210139 0.000194691 -0.000094435 6 6 0.000210375 -0.000223689 0.000246529 7 6 -0.000133641 0.000378964 0.000083706 8 6 0.000047597 -0.000379928 -0.000128469 9 1 -0.000055577 -0.000027560 -0.000059792 10 1 -0.000029777 0.000091183 0.000067535 11 1 0.000010250 0.000011060 0.000038681 12 1 0.000009720 -0.000027375 0.000015116 13 6 0.000198863 0.000084657 -0.000116553 14 6 0.000041940 0.000082168 0.000051362 15 1 -0.000005314 -0.000011680 0.000024893 16 6 -0.000169077 -0.000101747 -0.000101647 17 1 -0.000024684 -0.000001506 -0.000004523 18 1 0.000042591 -0.000004018 0.000000053 19 1 -0.000004173 0.000006912 0.000002050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414911 RMS 0.000276347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950628 RMS 0.000133803 Search for a saddle point. Step number 36 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00030 0.00033 0.00090 0.00158 0.00269 Eigenvalues --- 0.00408 0.00696 0.00912 0.01294 0.01648 Eigenvalues --- 0.01817 0.01835 0.01927 0.02129 0.02425 Eigenvalues --- 0.02477 0.02642 0.03226 0.04641 0.04788 Eigenvalues --- 0.08268 0.08581 0.08662 0.10434 0.10849 Eigenvalues --- 0.10981 0.11144 0.11354 0.11564 0.11862 Eigenvalues --- 0.13989 0.14892 0.18055 0.26046 0.26775 Eigenvalues --- 0.26998 0.27038 0.27482 0.27790 0.27930 Eigenvalues --- 0.28420 0.33205 0.35928 0.36936 0.42108 Eigenvalues --- 0.46686 0.51643 0.52940 0.63825 0.76298 Eigenvalues --- 0.78275 Eigenvectors required to have negative eigenvalues: R4 D5 D4 D9 D12 1 -0.47319 0.28993 0.25515 0.25175 0.24798 R3 A9 D20 D21 D1 1 0.24143 0.23214 -0.22494 -0.21646 -0.21249 RFO step: Lambda0=2.950461873D-04 Lambda=-2.00897247D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.07200010 RMS(Int)= 0.00295133 Iteration 2 RMS(Cart)= 0.00314419 RMS(Int)= 0.00059438 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00059436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66088 -0.00095 0.00000 0.00249 0.00252 2.66340 R2 2.65558 0.00050 0.00000 -0.00563 -0.00556 2.65002 R3 6.13106 -0.00002 0.00000 0.14291 0.14314 6.27420 R4 7.68053 0.00014 0.00000 -0.20794 -0.20817 7.47236 R5 2.54442 0.00013 0.00000 0.00117 0.00133 2.54575 R6 2.75862 -0.00002 0.00000 -0.00099 -0.00080 2.75781 R7 2.05730 -0.00003 0.00000 -0.00007 -0.00007 2.05723 R8 2.78459 0.00014 0.00000 0.00040 0.00037 2.78496 R9 2.06399 0.00009 0.00000 -0.00168 -0.00168 2.06231 R10 2.81035 0.00008 0.00000 -0.00017 -0.00033 2.81003 R11 2.53695 0.00003 0.00000 0.00034 0.00034 2.53729 R12 2.54597 -0.00042 0.00000 -0.00077 -0.00076 2.54521 R13 2.05860 -0.00003 0.00000 0.00003 0.00003 2.05863 R14 2.78520 -0.00002 0.00000 -0.00025 -0.00042 2.78478 R15 2.05717 -0.00003 0.00000 0.00013 0.00013 2.05730 R16 2.53698 -0.00011 0.00000 0.00017 0.00017 2.53715 R17 2.04132 0.00002 0.00000 0.00033 0.00033 2.04165 R18 2.04005 0.00000 0.00000 -0.00004 -0.00004 2.04000 R19 2.04212 0.00000 0.00000 -0.00018 -0.00018 2.04195 R20 2.04161 0.00001 0.00000 0.00032 0.00032 2.04194 A1 2.40896 -0.00013 0.00000 0.00451 0.00678 2.41574 A2 1.76902 0.00012 0.00000 -0.01420 -0.01535 1.75367 A3 1.14367 0.00001 0.00000 0.04673 0.04539 1.18906 A4 2.10469 0.00001 0.00000 0.00081 0.00112 2.10581 A5 2.12951 0.00001 0.00000 -0.00060 -0.00075 2.12876 A6 2.04898 -0.00002 0.00000 -0.00022 -0.00037 2.04862 A7 2.13627 0.00011 0.00000 -0.03876 -0.04017 2.09610 A8 1.64550 -0.00004 0.00000 -0.04430 -0.04637 1.59913 A9 0.88226 -0.00004 0.00000 0.10603 0.10703 0.98930 A10 2.12408 -0.00005 0.00000 -0.00089 -0.00188 2.12220 A11 2.12627 0.00008 0.00000 0.00188 0.00344 2.12971 A12 2.03283 -0.00003 0.00000 -0.00100 -0.00158 2.03124 A13 1.76212 -0.00008 0.00000 0.06666 0.06627 1.82839 A14 1.85228 0.00018 0.00000 -0.05869 -0.05844 1.79384 A15 1.13072 -0.00007 0.00000 -0.01342 -0.01285 1.11787 A16 2.03689 -0.00014 0.00000 0.00147 0.00240 2.03928 A17 2.10388 0.00010 0.00000 -0.00111 -0.00163 2.10226 A18 2.14208 0.00003 0.00000 -0.00022 -0.00065 2.14144 A19 2.12540 -0.00003 0.00000 -0.00044 -0.00035 2.12505 A20 2.12510 0.00005 0.00000 0.00044 0.00027 2.12537 A21 2.03260 -0.00002 0.00000 0.00001 0.00010 2.03269 A22 2.10594 0.00005 0.00000 0.00061 0.00078 2.10672 A23 2.04712 -0.00002 0.00000 -0.00011 -0.00020 2.04692 A24 2.13012 -0.00004 0.00000 -0.00049 -0.00058 2.12954 A25 2.03365 0.00007 0.00000 0.00117 0.00084 2.03448 A26 2.14206 -0.00007 0.00000 -0.00004 0.00012 2.14218 A27 2.10729 0.00000 0.00000 -0.00113 -0.00096 2.10633 A28 2.15826 -0.00002 0.00000 0.00000 0.00000 2.15826 A29 2.15367 0.00000 0.00000 -0.00004 -0.00004 2.15363 A30 1.97124 0.00001 0.00000 0.00004 0.00004 1.97128 A31 2.15286 0.00001 0.00000 0.00024 0.00024 2.15310 A32 2.15974 -0.00002 0.00000 0.00003 0.00003 2.15977 A33 1.97054 0.00001 0.00000 -0.00026 -0.00026 1.97028 D1 1.63911 0.00002 0.00000 -0.08872 -0.08882 1.55029 D2 -1.31685 0.00006 0.00000 0.01553 0.01667 -1.30019 D3 1.77319 -0.00024 0.00000 0.03766 0.03919 1.81238 D4 -0.53398 -0.00022 0.00000 0.10604 0.10402 -0.42996 D5 -2.64849 -0.00023 0.00000 0.11028 0.10867 -2.53982 D6 0.25985 -0.00008 0.00000 0.07090 0.07131 0.33116 D7 -1.87251 0.00004 0.00000 0.06247 0.06415 -1.80836 D8 2.33238 0.00007 0.00000 0.04146 0.04155 2.37393 D9 -2.06883 -0.00001 0.00000 0.11898 0.11845 -1.95038 D10 0.02078 0.00000 0.00000 0.00559 0.00563 0.02641 D11 -3.12541 -0.00003 0.00000 0.00092 0.00086 -3.12455 D12 1.07247 -0.00002 0.00000 0.11708 0.11664 1.18911 D13 -3.12112 -0.00002 0.00000 0.00369 0.00383 -3.11729 D14 0.01588 -0.00004 0.00000 -0.00098 -0.00094 0.01494 D15 0.09017 0.00001 0.00000 -0.00917 -0.00928 0.08089 D16 -3.05542 0.00001 0.00000 -0.00808 -0.00808 -3.06350 D17 -3.05113 0.00003 0.00000 -0.00736 -0.00756 -3.05869 D18 0.08646 0.00002 0.00000 -0.00627 -0.00635 0.08011 D19 0.10302 0.00001 0.00000 -0.05989 -0.06035 0.04267 D20 2.10085 0.00011 0.00000 -0.08715 -0.08707 2.01377 D21 -1.06764 0.00013 0.00000 -0.08159 -0.08142 -1.14905 D22 -2.21249 -0.00008 0.00000 0.03343 0.03285 -2.17964 D23 -0.21467 0.00003 0.00000 0.00617 0.00612 -0.20854 D24 2.90004 0.00004 0.00000 0.01173 0.01178 2.91182 D25 0.93346 -0.00006 0.00000 0.03786 0.03735 0.97081 D26 2.93129 0.00005 0.00000 0.01060 0.01062 2.94191 D27 -0.23719 0.00007 0.00000 0.01616 0.01628 -0.22091 D28 2.24122 -0.00006 0.00000 0.03016 0.02987 2.27109 D29 -0.87971 -0.00006 0.00000 0.03021 0.02999 -0.84972 D30 0.29459 -0.00002 0.00000 -0.01413 -0.01408 0.28051 D31 -2.82634 -0.00002 0.00000 -0.01408 -0.01395 -2.84030 D32 -2.81948 -0.00004 0.00000 -0.01981 -0.01986 -2.83933 D33 0.34278 -0.00003 0.00000 -0.01976 -0.01974 0.32305 D34 -1.51825 0.00013 0.00000 -0.08203 -0.08202 -1.60027 D35 1.63472 0.00014 0.00000 -0.08338 -0.08337 1.55135 D36 0.01873 -0.00005 0.00000 -0.00558 -0.00564 0.01309 D37 -3.11148 -0.00004 0.00000 -0.00693 -0.00700 -3.11847 D38 3.13177 -0.00004 0.00000 0.00035 0.00040 3.13217 D39 0.00156 -0.00003 0.00000 -0.00101 -0.00095 0.00061 D40 3.13374 0.00000 0.00000 0.00154 0.00163 3.13536 D41 -0.00366 0.00001 0.00000 0.00039 0.00036 -0.00330 D42 0.00714 -0.00001 0.00000 0.00017 0.00024 0.00738 D43 -3.13026 -0.00001 0.00000 -0.00098 -0.00103 -3.13128 D44 -0.20100 -0.00001 0.00000 0.01140 0.01148 -0.18951 D45 2.92037 -0.00001 0.00000 0.01136 0.01138 2.93175 D46 2.95484 -0.00002 0.00000 0.01010 0.01017 2.96500 D47 -0.20698 -0.00002 0.00000 0.01006 0.01006 -0.19692 D48 0.00942 -0.00001 0.00000 -0.00127 -0.00130 0.00811 D49 -3.13650 0.00000 0.00000 -0.00101 -0.00105 -3.13755 D50 -3.11066 -0.00001 0.00000 -0.00124 -0.00120 -3.11186 D51 0.02661 0.00000 0.00000 -0.00099 -0.00095 0.02566 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.320496 0.001800 NO RMS Displacement 0.072974 0.001200 NO Predicted change in Energy= 1.461304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.640385 -0.531269 0.595540 2 8 0 -2.436429 0.567885 1.453850 3 8 0 -2.604799 -1.931742 0.658249 4 6 0 1.275678 2.059462 0.305060 5 6 0 0.826644 1.041031 1.063998 6 6 0 1.025373 -0.364096 0.666473 7 6 0 2.055944 0.547348 -1.443053 8 6 0 1.950812 1.801257 -0.962729 9 1 0 1.151891 3.099002 0.603674 10 1 0 0.305146 1.208854 2.007856 11 1 0 2.551140 0.335764 -2.390026 12 1 0 2.357303 2.659301 -1.495401 13 6 0 1.492532 -0.608909 -0.723851 14 6 0 1.394006 -1.806543 -1.322636 15 1 0 0.965185 -2.678601 -0.850533 16 6 0 0.811974 -1.356575 1.545240 17 1 0 0.480769 -1.190543 2.560291 18 1 0 0.960846 -2.402300 1.317476 19 1 0 1.732844 -1.996965 -2.329760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409409 0.000000 3 O 1.402328 2.628587 0.000000 4 C 4.704447 4.162242 5.577864 0.000000 5 C 3.835606 3.320165 4.558159 1.347153 0.000000 6 C 3.670254 3.670508 3.954205 2.463109 1.473737 7 C 5.232092 5.345455 5.681892 2.439509 2.835526 8 C 5.380332 5.158386 6.108719 1.459372 2.439123 9 H 5.249789 4.472738 6.278860 1.088639 2.133759 10 H 3.701191 2.869494 4.489161 2.136582 1.091326 11 H 6.051222 6.301200 6.404474 3.444043 3.924484 12 H 6.287182 6.004329 7.094952 2.184348 3.392969 13 C 4.339104 4.643702 4.521970 2.868081 2.522323 14 C 4.645647 5.293299 4.464305 4.196354 3.758537 15 H 4.438728 5.236491 3.947026 4.886824 4.185724 16 C 3.674485 3.776774 3.576578 3.663657 2.445470 17 H 3.746531 3.581387 3.699713 4.034908 2.708956 18 H 4.121992 4.514652 3.656478 4.586003 3.455255 19 H 5.461756 6.186841 5.267599 4.858589 4.644159 6 7 8 9 10 6 C 0.000000 7 C 2.518512 0.000000 8 C 2.863475 1.346867 0.000000 9 H 3.465976 3.393721 2.185414 0.000000 10 H 2.189111 3.925768 3.447250 2.502271 0.000000 11 H 3.487113 1.089379 2.131957 4.307624 5.014793 12 H 3.948248 2.133987 1.088675 2.460177 4.311375 13 C 1.487001 1.473640 2.464951 3.953095 3.489466 14 C 2.484572 2.448155 3.668213 5.275761 4.622814 15 H 2.768007 3.456527 4.588374 5.960727 4.870148 16 C 1.342679 3.755300 4.190318 4.566646 2.655620 17 H 2.136856 4.639850 4.850110 4.762242 2.468428 18 H 2.140618 4.185711 4.883570 5.550705 3.734568 19 H 3.484852 2.713701 4.042620 5.908589 5.579472 11 12 13 14 15 11 H 0.000000 12 H 2.497349 0.000000 13 C 2.188423 3.467609 0.000000 14 C 2.658526 4.571821 1.342601 0.000000 15 H 3.737872 5.554011 2.139572 1.080395 0.000000 16 C 4.623314 5.268852 2.484137 2.960733 2.740611 17 H 5.578682 5.898416 3.485334 4.036159 3.752692 18 H 4.875612 5.956691 2.768746 2.740938 2.185548 19 H 2.472825 4.771469 2.136210 1.079524 1.800567 16 17 18 19 16 C 0.000000 17 H 1.080552 0.000000 18 H 1.080546 1.800949 0.000000 19 H 4.034070 5.111810 3.750014 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 16 0 2.530626 -0.219492 -0.619183 2 8 0 2.314166 -1.478609 -0.024033 3 8 0 2.925363 1.069410 -0.232611 4 6 0 -1.831650 -1.823057 0.109476 5 6 0 -0.881348 -1.199989 0.833032 6 6 0 -0.784590 0.269890 0.877685 7 6 0 -2.674538 0.283425 -0.786892 8 6 0 -2.783980 -1.055214 -0.686294 9 1 0 -1.922590 -2.907712 0.089780 10 1 0 -0.148339 -1.752377 1.423420 11 1 0 -3.372292 0.872717 -1.380711 12 1 0 -3.574450 -1.609109 -1.189851 13 6 0 -1.594831 1.026531 -0.113363 14 6 0 -1.358249 2.313571 -0.413586 15 1 0 -0.563796 2.895772 0.030419 16 6 0 -0.013503 0.873471 1.796326 17 1 0 0.572871 0.334668 2.526703 18 1 0 0.080250 1.945825 1.890373 19 1 0 -1.941774 2.873915 -1.128347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4432397 0.5951398 0.5070496 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 322.7756507326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.011251 0.001637 0.014045 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139440888747E-01 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 0.9996 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 16 0.000269904 0.005873778 0.001128687 2 8 -0.000398201 -0.002639895 -0.001372251 3 8 -0.000070665 -0.003340599 0.000360071 4 6 -0.000528481 -0.000306876 0.000599720 5 6 0.000838331 0.000318512 -0.000780285 6 6 -0.000372710 -0.000425176 0.000325099 7 6 -0.000030396 -0.000003702 -0.000046859 8 6 0.000239002 0.000024797 0.000035162 9 1 -0.000145257 0.000018252 -0.000075204 10 1 0.000040459 0.000413410 -0.000061392 11 1 -0.000001130 -0.000010130 0.000001971 12 1 -0.000014566 0.000028684 0.000007679 13 6 0.000141880 0.000106770 -0.000146398 14 6 0.000006205 0.000053493 0.000032314 15 1 -0.000014174 -0.000009537 0.000010431 16 6 0.000031217 -0.000039544 -0.000046769 17 1 -0.000096982 -0.000035445 -0.000026461 18 1 0.000086972 -0.000011354 0.000035272 19 1 0.000018592 -0.000015440 0.000019212 ------------------------------------------------------------------- Cartesian Forces: Max 0.005873778 RMS 0.001018035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003301741 RMS 0.000450686 Search for a saddle point. Step number 37 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00136 -0.00011 0.00047 0.00156 0.00266 Eigenvalues --- 0.00412 0.00705 0.00912 0.01295 0.01646 Eigenvalues --- 0.01818 0.01844 0.01928 0.02129 0.02426 Eigenvalues --- 0.02475 0.02647 0.03227 0.04648 0.04822 Eigenvalues --- 0.08306 0.08583 0.08663 0.10580 0.10910 Eigenvalues --- 0.11019 0.11149 0.11383 0.11565 0.11918 Eigenvalues --- 0.14094 0.14925 0.18062 0.26062 0.26777 Eigenvalues --- 0.26998 0.27038 0.27498 0.27790 0.27931 Eigenvalues --- 0.28424 0.33260 0.35962 0.38275 0.42265 Eigenvalues --- 0.46802 0.51745 0.52993 0.63853 0.76307 Eigenvalues --- 0.78282 Eigenvectors required to have negative eigenvalues: R3 R4 D33 D31 D32 1 0.60578 0.34982 -0.21398 -0.20003 -0.19789 D30 D12 A9 D9 D24 1 -0.18395 0.17275 0.16590 0.16543 0.16012 RFO step: Lambda0=4.499115420D-05 Lambda=-4.58979738D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.07264181 RMS(Int)= 0.00265750 Iteration 2 RMS(Cart)= 0.00276448 RMS(Int)= 0.00051532 Iteration 3 RMS(Cart)= 0.00000868 RMS(Int)= 0.00051527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66340 -0.00291 0.00000 -0.00213 -0.00206 2.66134 R2 2.65002 0.00330 0.00000 0.00344 0.00357 2.65359 R3 6.27420 0.00009 0.00000 -0.13551 -0.13521 6.13899 R4 7.47236 0.00013 0.00000 0.21780 0.21751 7.68988 R5 2.54575 -0.00071 0.00000 -0.00034 -0.00020 2.54555 R6 2.75781 0.00007 0.00000 -0.00013 0.00003 2.75784 R7 2.05723 0.00001 0.00000 -0.00001 -0.00001 2.05722 R8 2.78496 0.00022 0.00000 0.00026 0.00020 2.78516 R9 2.06231 -0.00001 0.00000 0.00172 0.00172 2.06402 R10 2.81003 0.00011 0.00000 0.00049 0.00035 2.81037 R11 2.53729 0.00004 0.00000 0.00004 0.00004 2.53734 R12 2.54521 0.00008 0.00000 -0.00017 -0.00014 2.54507 R13 2.05863 0.00000 0.00000 0.00005 0.00005 2.05868 R14 2.78478 0.00007 0.00000 0.00011 -0.00002 2.78476 R15 2.05730 0.00001 0.00000 -0.00005 -0.00005 2.05724 R16 2.53715 -0.00005 0.00000 0.00012 0.00012 2.53727 R17 2.04165 0.00002 0.00000 -0.00033 -0.00033 2.04132 R18 2.04000 -0.00001 0.00000 0.00005 0.00005 2.04005 R19 2.04195 0.00000 0.00000 0.00023 0.00023 2.04218 R20 2.04194 0.00002 0.00000 -0.00032 -0.00032 2.04161 A1 2.41574 -0.00032 0.00000 -0.00888 -0.00661 2.40913 A2 1.75367 0.00012 0.00000 0.02482 0.02401 1.77768 A3 1.18906 -0.00009 0.00000 -0.04711 -0.04815 1.14091 A4 2.10581 -0.00004 0.00000 -0.00011 0.00015 2.10596 A5 2.12876 0.00002 0.00000 -0.00007 -0.00020 2.12856 A6 2.04862 0.00002 0.00000 0.00018 0.00005 2.04866 A7 2.09610 -0.00015 0.00000 0.04133 0.04012 2.13622 A8 1.59913 -0.00008 0.00000 0.04047 0.03891 1.63804 A9 0.98930 0.00008 0.00000 -0.09579 -0.09491 0.89439 A10 2.12220 0.00035 0.00000 0.00161 0.00074 2.12294 A11 2.12971 -0.00034 0.00000 -0.00278 -0.00141 2.12829 A12 2.03124 -0.00001 0.00000 0.00119 0.00069 2.03193 A13 1.82839 0.00005 0.00000 -0.05873 -0.05896 1.76943 A14 1.79384 0.00020 0.00000 0.06568 0.06590 1.85974 A15 1.11787 -0.00010 0.00000 -0.00815 -0.00767 1.11020 A16 2.03928 -0.00027 0.00000 -0.00119 -0.00030 2.03899 A17 2.10226 0.00018 0.00000 0.00077 -0.00017 2.10209 A18 2.14144 0.00009 0.00000 0.00040 0.00045 2.14189 A19 2.12505 0.00001 0.00000 -0.00029 -0.00023 2.12482 A20 2.12537 0.00000 0.00000 0.00044 0.00032 2.12569 A21 2.03269 -0.00001 0.00000 -0.00015 -0.00009 2.03260 A22 2.10672 -0.00004 0.00000 -0.00041 -0.00024 2.10648 A23 2.04692 -0.00001 0.00000 0.00025 0.00017 2.04709 A24 2.12954 0.00005 0.00000 0.00015 0.00007 2.12961 A25 2.03448 0.00001 0.00000 0.00115 0.00083 2.03532 A26 2.14218 -0.00007 0.00000 -0.00030 -0.00014 2.14204 A27 2.10633 0.00006 0.00000 -0.00083 -0.00067 2.10566 A28 2.15826 -0.00002 0.00000 0.00016 0.00016 2.15843 A29 2.15363 0.00002 0.00000 -0.00019 -0.00019 2.15344 A30 1.97128 0.00000 0.00000 0.00002 0.00002 1.97131 A31 2.15310 0.00003 0.00000 -0.00056 -0.00056 2.15254 A32 2.15977 -0.00001 0.00000 0.00013 0.00013 2.15989 A33 1.97028 -0.00003 0.00000 0.00041 0.00041 1.97069 D1 1.55029 0.00002 0.00000 0.08334 0.08353 1.63382 D2 -1.30019 -0.00005 0.00000 -0.01466 -0.01356 -1.31375 D3 1.81238 -0.00012 0.00000 -0.03311 -0.03188 1.78049 D4 -0.42996 -0.00043 0.00000 -0.08654 -0.08829 -0.51825 D5 -2.53982 -0.00045 0.00000 -0.09222 -0.09353 -2.63335 D6 0.33116 -0.00012 0.00000 -0.05666 -0.05662 0.27454 D7 -1.80836 0.00007 0.00000 -0.05969 -0.05841 -1.86677 D8 2.37393 0.00005 0.00000 -0.03200 -0.03129 2.34264 D9 -1.95038 -0.00015 0.00000 -0.10115 -0.10161 -2.05199 D10 0.02641 -0.00009 0.00000 -0.00199 -0.00195 0.02445 D11 -3.12455 -0.00006 0.00000 0.00018 0.00021 -3.12434 D12 1.18911 -0.00013 0.00000 -0.10067 -0.10108 1.08803 D13 -3.11729 -0.00007 0.00000 -0.00151 -0.00142 -3.11871 D14 0.01494 -0.00003 0.00000 0.00066 0.00075 0.01569 D15 0.08089 0.00007 0.00000 -0.00042 -0.00054 0.08036 D16 -3.06350 0.00003 0.00000 -0.00080 -0.00081 -3.06430 D17 -3.05869 0.00004 0.00000 -0.00087 -0.00105 -3.05974 D18 0.08011 0.00001 0.00000 -0.00126 -0.00132 0.07879 D19 0.04267 -0.00013 0.00000 0.05029 0.04991 0.09258 D20 2.01377 0.00002 0.00000 0.09149 0.09133 2.10510 D21 -1.14905 -0.00005 0.00000 0.09072 0.09066 -1.05839 D22 -2.17964 -0.00005 0.00000 -0.03551 -0.03575 -2.21539 D23 -0.20854 0.00009 0.00000 0.00568 0.00568 -0.20287 D24 2.91182 0.00003 0.00000 0.00492 0.00500 2.91682 D25 0.97081 -0.00008 0.00000 -0.03755 -0.03779 0.93302 D26 2.94191 0.00006 0.00000 0.00364 0.00363 2.94555 D27 -0.22091 0.00000 0.00000 0.00288 0.00296 -0.21795 D28 2.27109 0.00000 0.00000 -0.03567 -0.03559 2.23550 D29 -0.84972 0.00000 0.00000 -0.03729 -0.03717 -0.88688 D30 0.28051 -0.00007 0.00000 -0.00669 -0.00671 0.27380 D31 -2.84030 -0.00007 0.00000 -0.00830 -0.00828 -2.84858 D32 -2.83933 0.00000 0.00000 -0.00591 -0.00601 -2.84535 D33 0.32305 -0.00001 0.00000 -0.00752 -0.00758 0.31546 D34 -1.60027 0.00013 0.00000 0.07750 0.07769 -1.52258 D35 1.55135 0.00012 0.00000 0.08000 0.08018 1.63153 D36 0.01309 0.00006 0.00000 -0.00081 -0.00096 0.01213 D37 -3.11847 0.00005 0.00000 0.00168 0.00153 -3.11694 D38 3.13217 -0.00001 0.00000 -0.00164 -0.00168 3.13049 D39 0.00061 -0.00002 0.00000 0.00085 0.00081 0.00142 D40 3.13536 -0.00002 0.00000 -0.00073 -0.00062 3.13474 D41 -0.00330 0.00002 0.00000 -0.00033 -0.00034 -0.00363 D42 0.00738 0.00000 0.00000 -0.00093 -0.00088 0.00650 D43 -3.13128 0.00004 0.00000 -0.00053 -0.00059 -3.13188 D44 -0.18951 -0.00002 0.00000 0.00434 0.00447 -0.18504 D45 2.93175 -0.00002 0.00000 0.00592 0.00602 2.93777 D46 2.96500 -0.00001 0.00000 0.00415 0.00423 2.96923 D47 -0.19692 0.00000 0.00000 0.00574 0.00577 -0.19115 D48 0.00811 0.00001 0.00000 0.00009 0.00007 0.00818 D49 -3.13755 0.00003 0.00000 0.00022 0.00020 -3.13735 D50 -3.11186 0.00000 0.00000 -0.00161 -0.00158 -3.11345 D51 0.02566 0.00002 0.00000 -0.00148 -0.00145 0.02421 Item Value Threshold Converged? Maximum Force 0.003302 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.310758 0.001800 NO RMS Displacement 0.073392 0.001200 NO Predicted change in Energy=-1.759649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.692021 -0.464272 0.719166 2 8 0 -2.374797 0.572606 1.617843 3 8 0 -2.769246 -1.866338 0.727932 4 6 0 1.241425 2.050335 0.277538 5 6 0 0.786894 1.025772 1.024666 6 6 0 1.016520 -0.376861 0.634663 7 6 0 2.095954 0.549180 -1.444805 8 6 0 1.956802 1.801786 -0.969968 9 1 0 1.093026 3.088005 0.571374 10 1 0 0.235354 1.187932 1.953365 11 1 0 2.621033 0.344700 -2.377160 12 1 0 2.364191 2.665659 -1.492375 13 6 0 1.532053 -0.615504 -0.739743 14 6 0 1.476926 -1.816551 -1.337399 15 1 0 1.051557 -2.695947 -0.876313 16 6 0 0.787899 -1.371653 1.506999 17 1 0 0.422952 -1.208802 2.511067 18 1 0 0.958736 -2.415218 1.285645 19 1 0 1.851213 -2.002467 -2.332774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408320 0.000000 3 O 1.404218 2.626019 0.000000 4 C 4.689380 4.130032 5.623936 0.000000 5 C 3.796894 3.248616 4.593308 1.347045 0.000000 6 C 3.710533 3.656386 4.069307 2.463616 1.473842 7 C 5.351126 5.419222 5.850271 2.439293 2.835324 8 C 5.440564 5.193302 6.218803 1.459387 2.439148 9 H 5.192985 4.410003 6.283882 1.088633 2.133541 10 H 3.580858 2.702608 4.456217 2.136426 1.092233 11 H 6.202436 6.400805 6.601923 3.443825 3.924327 12 H 6.344498 6.042543 7.198675 2.184449 3.393021 13 C 4.471475 4.715219 4.713791 2.868105 2.522338 14 C 4.841304 5.410849 4.722080 4.197176 3.759560 15 H 4.641153 5.352023 4.226155 4.888212 4.187477 16 C 3.681557 3.714172 3.674906 3.664323 2.445464 17 H 3.669917 3.434918 3.715111 4.034913 2.708350 18 H 4.177932 4.488863 3.809221 4.586650 3.455149 19 H 5.685187 6.332261 5.543924 4.859092 4.644933 6 7 8 9 10 6 C 0.000000 7 C 2.519309 0.000000 8 C 2.864520 1.346794 0.000000 9 H 3.466289 3.393593 2.185453 0.000000 10 H 2.190382 3.926499 3.447618 2.501155 0.000000 11 H 3.488007 1.089406 2.131781 4.307480 5.015571 12 H 3.949359 2.133939 1.088647 2.460344 4.311466 13 C 1.487184 1.473631 2.465098 3.953196 3.490937 14 C 2.484694 2.447737 3.668466 5.276880 4.625748 15 H 2.768110 3.456125 4.588882 5.962518 4.874196 16 C 1.342702 3.756828 4.191946 4.566952 2.656318 17 H 2.136665 4.640944 4.851179 4.761718 2.467906 18 H 2.140564 4.187634 4.885391 5.551008 3.735214 19 H 3.484966 2.712801 4.042366 5.909469 5.582171 11 12 13 14 15 11 H 0.000000 12 H 2.497131 0.000000 13 C 2.188379 3.467700 0.000000 14 C 2.657271 4.571811 1.342663 0.000000 15 H 3.736487 5.554220 2.139573 1.080221 0.000000 16 C 4.625250 5.270752 2.484627 2.960285 2.739241 17 H 5.580295 5.899779 3.485666 4.036199 3.752477 18 H 4.878168 5.958860 2.769451 2.739942 2.182083 19 H 2.470584 4.770829 2.136183 1.079550 1.800457 16 17 18 19 16 C 0.000000 17 H 1.080675 0.000000 18 H 1.080375 1.801156 0.000000 19 H 4.033908 5.112008 3.749645 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 16 0 2.580696 -0.207500 -0.605922 2 8 0 2.353946 -1.406071 0.097908 3 8 0 3.012233 1.099890 -0.329632 4 6 0 -1.751195 -1.858814 0.099882 5 6 0 -0.812121 -1.184206 0.790948 6 6 0 -0.799241 0.288678 0.842487 7 6 0 -2.753198 0.198356 -0.745218 8 6 0 -2.778292 -1.144974 -0.651992 9 1 0 -1.778082 -2.946839 0.075377 10 1 0 -0.024616 -1.696895 1.347688 11 1 0 -3.507440 0.748079 -1.307116 12 1 0 -3.553044 -1.742316 -1.129584 13 6 0 -1.695253 1.001290 -0.106755 14 6 0 -1.553265 2.303742 -0.400361 15 1 0 -0.780476 2.931360 0.018886 16 6 0 -0.025408 0.931511 1.731756 17 1 0 0.621640 0.423484 2.432539 18 1 0 0.008943 2.006777 1.830916 19 1 0 -2.199658 2.832303 -1.084633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4652215 0.5779037 0.4906683 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 321.9130038911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 0.010875 -0.002201 -0.013095 Ang= 1.97 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) = -0.141191786689E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9996 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 16 0.000226706 0.002705031 0.000530570 2 8 -0.000133418 -0.001193036 -0.000522885 3 8 -0.000219788 -0.001591956 0.000115842 4 6 -0.000416330 -0.000304655 0.000502984 5 6 0.000617877 0.000316130 -0.000658729 6 6 -0.000215735 -0.000212251 0.000256861 7 6 -0.000035936 -0.000056216 -0.000053139 8 6 0.000154135 0.000093203 0.000077724 9 1 -0.000109994 0.000023905 -0.000062411 10 1 -0.000010791 0.000254168 -0.000124093 11 1 0.000008052 -0.000020467 0.000001659 12 1 -0.000008322 0.000032171 0.000010891 13 6 0.000130639 0.000001833 -0.000064391 14 6 0.000002484 0.000060589 0.000035492 15 1 -0.000009357 -0.000012625 0.000005077 16 6 0.000006373 -0.000024990 -0.000075299 17 1 -0.000076318 -0.000045036 -0.000032361 18 1 0.000079229 -0.000008522 0.000044975 19 1 0.000010494 -0.000017274 0.000011232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002705031 RMS 0.000491110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001548287 RMS 0.000220611 Search for a saddle point. Step number 38 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00030 0.00042 0.00054 0.00127 0.00255 Eigenvalues --- 0.00379 0.00687 0.00908 0.01294 0.01645 Eigenvalues --- 0.01819 0.01843 0.01927 0.02128 0.02422 Eigenvalues --- 0.02469 0.02641 0.03227 0.04636 0.04771 Eigenvalues --- 0.08267 0.08581 0.08662 0.10447 0.10853 Eigenvalues --- 0.10960 0.11144 0.11354 0.11563 0.11834 Eigenvalues --- 0.13975 0.14909 0.18056 0.26046 0.26775 Eigenvalues --- 0.26998 0.27038 0.27487 0.27790 0.27930 Eigenvalues --- 0.28421 0.33205 0.35935 0.38702 0.42113 Eigenvalues --- 0.46697 0.51690 0.52972 0.63832 0.76298 Eigenvalues --- 0.78280 Eigenvectors required to have negative eigenvalues: R3 R4 D12 D9 D35 1 0.55385 -0.42823 0.24511 0.24191 -0.22837 D34 A9 A13 A8 D4 1 -0.22418 0.21142 0.21131 -0.17342 0.13571 RFO step: Lambda0=1.457237164D-04 Lambda=-1.87753026D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.06251328 RMS(Int)= 0.00429906 Iteration 2 RMS(Cart)= 0.00437731 RMS(Int)= 0.00052747 Iteration 3 RMS(Cart)= 0.00001159 RMS(Int)= 0.00052737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66134 -0.00127 0.00000 -0.00523 -0.00552 2.65582 R2 2.65359 0.00155 0.00000 0.00836 0.00802 2.66161 R3 6.13899 -0.00001 0.00000 0.24868 0.24847 6.38746 R4 7.68988 0.00016 0.00000 -0.06170 -0.06142 7.62846 R5 2.54555 -0.00062 0.00000 -0.00192 -0.00195 2.54359 R6 2.75784 0.00003 0.00000 -0.00081 -0.00085 2.75699 R7 2.05722 0.00002 0.00000 0.00022 0.00022 2.05744 R8 2.78516 0.00014 0.00000 -0.00155 -0.00123 2.78393 R9 2.06402 -0.00006 0.00000 -0.00062 -0.00062 2.06340 R10 2.81037 0.00004 0.00000 0.00021 0.00026 2.81063 R11 2.53734 0.00002 0.00000 0.00031 0.00031 2.53764 R12 2.54507 0.00014 0.00000 0.00124 0.00122 2.54629 R13 2.05868 0.00001 0.00000 0.00032 0.00032 2.05899 R14 2.78476 0.00004 0.00000 0.00022 0.00025 2.78501 R15 2.05724 0.00002 0.00000 0.00001 0.00001 2.05725 R16 2.53727 -0.00005 0.00000 0.00034 0.00034 2.53761 R17 2.04132 0.00002 0.00000 0.00036 0.00036 2.04169 R18 2.04005 0.00000 0.00000 0.00004 0.00004 2.04009 R19 2.04218 -0.00001 0.00000 0.00021 0.00021 2.04239 R20 2.04161 0.00001 0.00000 0.00031 0.00031 2.04192 A1 2.40913 -0.00019 0.00000 0.00095 -0.00033 2.40879 A2 1.77768 0.00009 0.00000 -0.02402 -0.02464 1.75304 A3 1.14091 -0.00004 0.00000 0.01103 0.01081 1.15171 A4 2.10596 -0.00003 0.00000 -0.00140 -0.00152 2.10444 A5 2.12856 0.00002 0.00000 0.00113 0.00119 2.12975 A6 2.04866 0.00001 0.00000 0.00027 0.00033 2.04899 A7 2.13622 -0.00008 0.00000 0.05638 0.05588 2.19210 A8 1.63804 -0.00007 0.00000 -0.08052 -0.07955 1.55849 A9 0.89439 -0.00002 0.00000 0.03359 0.03424 0.92862 A10 2.12294 0.00027 0.00000 0.00613 0.00633 2.12927 A11 2.12829 -0.00023 0.00000 -0.00374 -0.00475 2.12354 A12 2.03193 -0.00005 0.00000 -0.00239 -0.00157 2.03036 A13 1.76943 0.00004 0.00000 0.08246 0.08232 1.85175 A14 1.85974 0.00011 0.00000 -0.01748 -0.01786 1.84188 A15 1.11020 -0.00005 0.00000 -0.07066 -0.07006 1.04014 A16 2.03899 -0.00016 0.00000 0.00052 -0.00025 2.03874 A17 2.10209 0.00015 0.00000 -0.00159 0.00039 2.10247 A18 2.14189 0.00001 0.00000 0.00113 -0.00008 2.14181 A19 2.12482 0.00003 0.00000 -0.00129 -0.00127 2.12355 A20 2.12569 -0.00001 0.00000 0.00222 0.00218 2.12787 A21 2.03260 -0.00001 0.00000 -0.00094 -0.00092 2.03168 A22 2.10648 -0.00004 0.00000 -0.00057 -0.00068 2.10580 A23 2.04709 -0.00001 0.00000 0.00036 0.00041 2.04750 A24 2.12961 0.00005 0.00000 0.00021 0.00027 2.12988 A25 2.03532 -0.00003 0.00000 0.00263 0.00267 2.03798 A26 2.14204 -0.00004 0.00000 -0.00040 -0.00042 2.14162 A27 2.10566 0.00006 0.00000 -0.00218 -0.00221 2.10346 A28 2.15843 -0.00001 0.00000 0.00024 0.00024 2.15867 A29 2.15344 0.00002 0.00000 0.00034 0.00034 2.15378 A30 1.97131 -0.00001 0.00000 -0.00058 -0.00058 1.97073 A31 2.15254 0.00004 0.00000 0.00027 0.00027 2.15281 A32 2.15989 0.00000 0.00000 0.00063 0.00063 2.16052 A33 1.97069 -0.00004 0.00000 -0.00090 -0.00090 1.96979 D1 1.63382 0.00001 0.00000 0.00634 0.00613 1.63995 D2 -1.31375 0.00005 0.00000 -0.01452 -0.01450 -1.32824 D3 1.78049 -0.00005 0.00000 -0.04251 -0.04384 1.73665 D4 -0.51825 -0.00030 0.00000 -0.01451 -0.01420 -0.53245 D5 -2.63335 -0.00031 0.00000 -0.06988 -0.06807 -2.70142 D6 0.27454 -0.00010 0.00000 -0.02649 -0.02599 0.24855 D7 -1.86677 0.00001 0.00000 -0.05934 -0.05889 -1.92566 D8 2.34264 0.00005 0.00000 -0.06297 -0.06495 2.27769 D9 -2.05199 -0.00017 0.00000 0.04815 0.04819 -2.00381 D10 0.02445 -0.00007 0.00000 -0.01354 -0.01358 0.01088 D11 -3.12434 -0.00003 0.00000 -0.01258 -0.01257 -3.13691 D12 1.08803 -0.00015 0.00000 0.05114 0.05117 1.13920 D13 -3.11871 -0.00005 0.00000 -0.01056 -0.01059 -3.12930 D14 0.01569 -0.00001 0.00000 -0.00960 -0.00958 0.00610 D15 0.08036 0.00004 0.00000 -0.00688 -0.00685 0.07351 D16 -3.06430 0.00003 0.00000 -0.00716 -0.00716 -3.07147 D17 -3.05974 0.00002 0.00000 -0.00973 -0.00970 -3.06944 D18 0.07879 0.00000 0.00000 -0.01001 -0.01001 0.06877 D19 0.09258 -0.00001 0.00000 0.01291 0.01293 0.10551 D20 2.10510 0.00008 0.00000 0.04594 0.04709 2.15219 D21 -1.05839 0.00003 0.00000 0.04920 0.05024 -1.00815 D22 -2.21539 -0.00002 0.00000 0.00516 0.00406 -2.21133 D23 -0.20287 0.00007 0.00000 0.03819 0.03821 -0.16465 D24 2.91682 0.00002 0.00000 0.04144 0.04136 2.95819 D25 0.93302 -0.00006 0.00000 0.00426 0.00312 0.93614 D26 2.94555 0.00003 0.00000 0.03730 0.03727 2.98282 D27 -0.21795 -0.00002 0.00000 0.04055 0.04042 -0.17753 D28 2.23550 -0.00001 0.00000 0.04835 0.04802 2.28352 D29 -0.88688 -0.00001 0.00000 0.04579 0.04546 -0.84143 D30 0.27380 -0.00005 0.00000 -0.04244 -0.04235 0.23145 D31 -2.84858 -0.00005 0.00000 -0.04500 -0.04492 -2.89349 D32 -2.84535 -0.00001 0.00000 -0.04573 -0.04559 -2.89093 D33 0.31546 0.00000 0.00000 -0.04830 -0.04815 0.26731 D34 -1.52258 0.00010 0.00000 -0.06921 -0.06996 -1.59254 D35 1.63153 0.00010 0.00000 -0.06862 -0.06936 1.56217 D36 0.01213 0.00005 0.00000 -0.00647 -0.00604 0.00609 D37 -3.11694 0.00005 0.00000 -0.00587 -0.00545 -3.12239 D38 3.13049 -0.00001 0.00000 -0.00303 -0.00270 3.12779 D39 0.00142 0.00000 0.00000 -0.00243 -0.00211 -0.00069 D40 3.13474 0.00000 0.00000 0.00035 0.00031 3.13505 D41 -0.00363 0.00001 0.00000 0.00065 0.00063 -0.00300 D42 0.00650 0.00000 0.00000 0.00077 0.00075 0.00725 D43 -3.13188 0.00002 0.00000 0.00106 0.00108 -3.13080 D44 -0.18504 -0.00001 0.00000 0.02406 0.02401 -0.16103 D45 2.93777 -0.00001 0.00000 0.02659 0.02653 2.96430 D46 2.96923 0.00000 0.00000 0.02446 0.02443 2.99367 D47 -0.19115 -0.00001 0.00000 0.02699 0.02696 -0.16419 D48 0.00818 0.00000 0.00000 0.00060 0.00060 0.00878 D49 -3.13735 0.00001 0.00000 0.00080 0.00080 -3.13655 D50 -3.11345 0.00000 0.00000 -0.00212 -0.00211 -3.11556 D51 0.02421 0.00002 0.00000 -0.00191 -0.00191 0.02230 Item Value Threshold Converged? Maximum Force 0.001548 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.242624 0.001800 NO RMS Displacement 0.064741 0.001200 NO Predicted change in Energy=-1.672612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.686883 -0.570485 0.744074 2 8 0 -2.427757 0.445791 1.679584 3 8 0 -2.691662 -1.978309 0.702003 4 6 0 1.300680 2.076925 0.275436 5 6 0 0.830565 1.063523 1.026272 6 6 0 0.999383 -0.345279 0.629945 7 6 0 2.097693 0.553432 -1.454412 8 6 0 1.991837 1.810715 -0.981517 9 1 0 1.186045 3.117793 0.573482 10 1 0 0.306967 1.242420 1.967598 11 1 0 2.604897 0.336455 -2.394005 12 1 0 2.408919 2.664495 -1.512800 13 6 0 1.520485 -0.599014 -0.739798 14 6 0 1.461856 -1.805502 -1.326467 15 1 0 1.029107 -2.678429 -0.859539 16 6 0 0.710413 -1.334146 1.491294 17 1 0 0.343091 -1.161148 2.492916 18 1 0 0.830345 -2.383585 1.263577 19 1 0 1.840493 -2.003291 -2.317923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.405398 0.000000 3 O 1.408461 2.627084 0.000000 4 C 4.809269 4.305052 5.706636 0.000000 5 C 3.888709 3.380099 4.665188 1.346012 0.000000 6 C 3.694902 3.670534 4.036805 2.466482 1.473193 7 C 5.384116 5.505743 5.830761 2.438982 2.831890 8 C 5.526138 5.336411 6.255087 1.458937 2.436815 9 H 5.350894 4.628457 6.404950 1.088751 2.133403 10 H 3.707664 2.862915 4.578931 2.132435 1.091904 11 H 6.218763 6.475622 6.557205 3.443273 3.921119 12 H 6.444050 6.205432 7.244095 2.184312 3.391342 13 C 4.461461 4.746960 4.660840 2.870481 2.521709 14 C 4.798379 5.406824 4.625611 4.203012 3.763670 15 H 4.563287 5.306392 4.095450 4.896459 4.194986 16 C 3.561339 3.612719 3.551344 3.669078 2.445301 17 H 3.547968 3.304748 3.617299 4.039717 2.708844 18 H 3.991004 4.335165 3.589450 4.592797 3.455266 19 H 5.650300 6.340033 5.446192 4.864675 4.648541 6 7 8 9 10 6 C 0.000000 7 C 2.521610 0.000000 8 C 2.868813 1.347440 0.000000 9 H 3.468559 3.394025 2.185355 0.000000 10 H 2.188503 3.923208 3.443694 2.496669 0.000000 11 H 3.490947 1.089573 2.131762 4.307547 5.012468 12 H 3.954351 2.134680 1.088650 2.460381 4.307397 13 C 1.487321 1.473762 2.467265 3.956160 3.491918 14 C 2.484689 2.446473 3.671089 5.284384 4.634055 15 H 2.768219 3.455528 4.592836 5.972802 4.887458 16 C 1.342864 3.763600 4.200833 4.570379 2.651100 17 H 2.137059 4.647560 4.860249 4.764885 2.460570 18 H 2.141203 4.197584 4.897108 5.555890 3.730614 19 H 3.485168 2.710836 4.044196 5.917265 5.590351 11 12 13 14 15 11 H 0.000000 12 H 2.496938 0.000000 13 C 2.188025 3.469487 0.000000 14 C 2.652199 4.573021 1.342845 0.000000 15 H 3.731919 5.556750 2.140037 1.080414 0.000000 16 C 4.634169 5.281916 2.484835 2.954085 2.726734 17 H 5.589327 5.911764 3.486071 4.031689 3.743223 18 H 4.891376 5.973548 2.770288 2.727877 2.152687 19 H 2.462623 4.770698 2.136558 1.079570 1.800289 16 17 18 19 16 C 0.000000 17 H 1.080787 0.000000 18 H 1.080537 1.800845 0.000000 19 H 4.029264 5.108384 3.740610 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 16 0 2.592771 -0.211888 -0.611374 2 8 0 2.400102 -1.432668 0.057742 3 8 0 2.995871 1.100990 -0.298924 4 6 0 -1.886310 -1.832802 0.051601 5 6 0 -0.902423 -1.236905 0.750615 6 6 0 -0.779947 0.228942 0.831797 7 6 0 -2.765148 0.307120 -0.721065 8 6 0 -2.871370 -1.035189 -0.670872 9 1 0 -1.983863 -2.915970 0.000524 10 1 0 -0.153388 -1.816340 1.294174 11 1 0 -3.487841 0.918379 -1.260737 12 1 0 -3.682552 -1.569035 -1.162961 13 6 0 -1.658505 1.026241 -0.065184 14 6 0 -1.462336 2.334142 -0.297874 15 1 0 -0.654739 2.905483 0.136466 16 6 0 0.075913 0.793627 1.698929 17 1 0 0.709879 0.224446 2.363925 18 1 0 0.196533 1.861081 1.815342 19 1 0 -2.095389 2.924525 -0.942982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4926490 0.5711490 0.4845362 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 321.7519507284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 -0.022095 -0.002649 0.011199 Ang= -2.86 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) = -0.140824217721E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9996 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 16 -0.000420239 -0.003341665 -0.001448540 2 8 0.000388123 0.000841629 0.001266159 3 8 -0.000142861 0.002458560 0.000221615 4 6 0.000412983 0.000323955 -0.000339054 5 6 -0.000497976 -0.000170120 0.000830619 6 6 0.000363388 -0.000171517 -0.000227523 7 6 -0.000192483 0.000540071 0.000152394 8 6 0.000019559 -0.000639166 -0.000512218 9 1 -0.000001050 -0.000029114 -0.000005032 10 1 -0.000253288 0.000051275 0.000051687 11 1 0.000070359 0.000004844 0.000066654 12 1 0.000045211 -0.000043819 0.000017151 13 6 0.000140157 0.000092333 -0.000134134 14 6 -0.000035014 0.000022679 -0.000070659 15 1 0.000008863 -0.000010109 0.000022737 16 6 0.000071299 0.000090000 0.000114572 17 1 -0.000060780 0.000001367 -0.000030957 18 1 0.000079551 -0.000022784 0.000023035 19 1 0.000004199 0.000001581 0.000001494 ------------------------------------------------------------------- Cartesian Forces: Max 0.003341665 RMS 0.000659446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002401898 RMS 0.000310773 Search for a saddle point. Step number 39 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 30 31 32 33 34 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00037 -0.00014 0.00046 0.00152 0.00229 Eigenvalues --- 0.00373 0.00683 0.00908 0.01294 0.01644 Eigenvalues --- 0.01818 0.01843 0.01928 0.02128 0.02389 Eigenvalues --- 0.02454 0.02638 0.03226 0.04633 0.04762 Eigenvalues --- 0.08153 0.08581 0.08660 0.10396 0.10838 Eigenvalues --- 0.10892 0.11142 0.11340 0.11561 0.11773 Eigenvalues --- 0.13927 0.14915 0.18053 0.26037 0.26776 Eigenvalues --- 0.26998 0.27038 0.27483 0.27790 0.27930 Eigenvalues --- 0.28420 0.33126 0.35930 0.38983 0.42127 Eigenvalues --- 0.46710 0.51669 0.53012 0.63850 0.76296 Eigenvalues --- 0.78281 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D33 1 -0.75159 -0.31514 -0.18310 -0.17875 0.14761 D31 D32 A9 D30 D35 1 0.13755 0.13539 -0.12793 0.12533 0.11830 RFO step: Lambda0=3.060264794D-06 Lambda=-4.21763911D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.06475168 RMS(Int)= 0.00476664 Iteration 2 RMS(Cart)= 0.00527569 RMS(Int)= 0.00037433 Iteration 3 RMS(Cart)= 0.00002301 RMS(Int)= 0.00037377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65582 0.00155 0.00000 0.00445 0.00457 2.66039 R2 2.66161 -0.00240 0.00000 -0.00508 -0.00503 2.65658 R3 6.38746 0.00001 0.00000 -0.08747 -0.08727 6.30019 R4 7.62846 0.00015 0.00000 0.25222 0.25201 7.88047 R5 2.54359 0.00066 0.00000 0.00084 0.00089 2.54449 R6 2.75699 0.00028 0.00000 0.00015 0.00028 2.75727 R7 2.05744 -0.00003 0.00000 -0.00006 -0.00006 2.05739 R8 2.78393 0.00009 0.00000 0.00027 0.00018 2.78411 R9 2.06340 0.00017 0.00000 0.00119 0.00119 2.06459 R10 2.81063 0.00015 0.00000 -0.00008 -0.00020 2.81043 R11 2.53764 0.00000 0.00000 0.00021 0.00021 2.53786 R12 2.54629 -0.00062 0.00000 -0.00064 -0.00056 2.54573 R13 2.05899 -0.00003 0.00000 0.00011 0.00011 2.05911 R14 2.78501 -0.00007 0.00000 -0.00023 -0.00027 2.78473 R15 2.05725 -0.00003 0.00000 0.00003 0.00003 2.05729 R16 2.53761 0.00001 0.00000 0.00018 0.00018 2.53779 R17 2.04169 0.00001 0.00000 -0.00037 -0.00037 2.04131 R18 2.04009 0.00000 0.00000 0.00005 0.00005 2.04014 R19 2.04239 -0.00001 0.00000 0.00004 0.00004 2.04244 R20 2.04192 0.00003 0.00000 -0.00033 -0.00033 2.04159 A1 2.40879 -0.00013 0.00000 -0.00276 -0.00093 2.40786 A2 1.75304 0.00003 0.00000 0.02120 0.02049 1.77353 A3 1.15171 0.00013 0.00000 -0.04111 -0.04198 1.10974 A4 2.10444 0.00000 0.00000 0.00079 0.00087 2.10531 A5 2.12975 0.00000 0.00000 -0.00062 -0.00066 2.12910 A6 2.04899 0.00001 0.00000 -0.00017 -0.00021 2.04878 A7 2.19210 0.00021 0.00000 0.02135 0.02030 2.21240 A8 1.55849 0.00008 0.00000 0.04307 0.04218 1.60067 A9 0.92862 -0.00012 0.00000 -0.07818 -0.07764 0.85099 A10 2.12927 -0.00036 0.00000 -0.00165 -0.00212 2.12715 A11 2.12354 0.00024 0.00000 0.00367 0.00431 2.12785 A12 2.03036 0.00012 0.00000 -0.00200 -0.00218 2.02817 A13 1.85175 -0.00025 0.00000 -0.06645 -0.06662 1.78513 A14 1.84188 0.00006 0.00000 0.05357 0.05398 1.89586 A15 1.04014 0.00015 0.00000 0.01068 0.01095 1.05108 A16 2.03874 0.00011 0.00000 0.00175 0.00233 2.04107 A17 2.10247 -0.00024 0.00000 -0.00342 -0.00371 2.09876 A18 2.14181 0.00013 0.00000 0.00168 0.00139 2.14321 A19 2.12355 -0.00006 0.00000 -0.00018 -0.00015 2.12340 A20 2.12787 0.00009 0.00000 0.00031 0.00024 2.12812 A21 2.03168 -0.00003 0.00000 -0.00010 -0.00006 2.03162 A22 2.10580 0.00011 0.00000 0.00042 0.00052 2.10633 A23 2.04750 -0.00003 0.00000 -0.00020 -0.00025 2.04725 A24 2.12988 -0.00009 0.00000 -0.00021 -0.00027 2.12961 A25 2.03798 0.00004 0.00000 0.00026 -0.00001 2.03797 A26 2.14162 0.00002 0.00000 0.00048 0.00062 2.14224 A27 2.10346 -0.00005 0.00000 -0.00071 -0.00058 2.10288 A28 2.15867 -0.00001 0.00000 0.00023 0.00023 2.15890 A29 2.15378 0.00000 0.00000 -0.00019 -0.00019 2.15359 A30 1.97073 0.00001 0.00000 -0.00004 -0.00004 1.97069 A31 2.15281 -0.00001 0.00000 -0.00041 -0.00041 2.15240 A32 2.16052 0.00000 0.00000 0.00015 0.00015 2.16067 A33 1.96979 0.00000 0.00000 0.00023 0.00023 1.97002 D1 1.63995 0.00011 0.00000 0.07285 0.07277 1.71272 D2 -1.32824 0.00009 0.00000 -0.01197 -0.01140 -1.33965 D3 1.73665 -0.00032 0.00000 -0.02730 -0.02705 1.70960 D4 -0.53245 -0.00003 0.00000 -0.07734 -0.07896 -0.61140 D5 -2.70142 -0.00018 0.00000 -0.07629 -0.07679 -2.77822 D6 0.24855 0.00015 0.00000 -0.05241 -0.05234 0.19621 D7 -1.92566 0.00011 0.00000 -0.04785 -0.04660 -1.97227 D8 2.27769 0.00000 0.00000 -0.02201 -0.02201 2.25568 D9 -2.00381 0.00009 0.00000 -0.08227 -0.08239 -2.08620 D10 0.01088 0.00004 0.00000 0.00712 0.00712 0.01800 D11 -3.13691 0.00005 0.00000 0.00839 0.00831 -3.12860 D12 1.13920 0.00005 0.00000 -0.08357 -0.08366 1.05555 D13 -3.12930 0.00000 0.00000 0.00582 0.00585 -3.12345 D14 0.00610 0.00001 0.00000 0.00709 0.00704 0.01315 D15 0.07351 -0.00001 0.00000 -0.00670 -0.00675 0.06676 D16 -3.07147 0.00002 0.00000 -0.00621 -0.00621 -3.07767 D17 -3.06944 0.00002 0.00000 -0.00545 -0.00554 -3.07498 D18 0.06877 0.00005 0.00000 -0.00497 -0.00500 0.06378 D19 0.10551 0.00013 0.00000 0.04297 0.04230 0.14781 D20 2.15219 0.00010 0.00000 0.06404 0.06399 2.21618 D21 -1.00815 0.00009 0.00000 0.06481 0.06478 -0.94337 D22 -2.21133 -0.00001 0.00000 -0.02013 -0.02074 -2.23207 D23 -0.16465 -0.00004 0.00000 0.00094 0.00095 -0.16370 D24 2.95819 -0.00005 0.00000 0.00170 0.00174 2.95993 D25 0.93614 -0.00001 0.00000 -0.02135 -0.02189 0.91425 D26 2.98282 -0.00005 0.00000 -0.00028 -0.00020 2.98262 D27 -0.17753 -0.00005 0.00000 0.00048 0.00059 -0.17694 D28 2.28352 -0.00015 0.00000 -0.05361 -0.05361 2.22990 D29 -0.84143 -0.00015 0.00000 -0.05569 -0.05567 -0.89709 D30 0.23145 0.00005 0.00000 -0.00918 -0.00920 0.22225 D31 -2.89349 0.00006 0.00000 -0.01126 -0.01125 -2.90474 D32 -2.89093 0.00006 0.00000 -0.00990 -0.00995 -2.90088 D33 0.26731 0.00007 0.00000 -0.01198 -0.01200 0.25531 D34 -1.59254 0.00011 0.00000 0.07598 0.07598 -1.51656 D35 1.56217 0.00011 0.00000 0.07837 0.07837 1.64053 D36 0.00609 0.00001 0.00000 -0.00187 -0.00189 0.00420 D37 -3.12239 0.00001 0.00000 0.00052 0.00050 -3.12189 D38 3.12779 0.00000 0.00000 -0.00107 -0.00105 3.12675 D39 -0.00069 0.00001 0.00000 0.00132 0.00134 0.00065 D40 3.13505 0.00004 0.00000 0.00037 0.00042 3.13547 D41 -0.00300 0.00001 0.00000 -0.00014 -0.00015 -0.00314 D42 0.00725 -0.00001 0.00000 -0.00230 -0.00227 0.00498 D43 -3.13080 -0.00004 0.00000 -0.00282 -0.00284 -3.13364 D44 -0.16103 -0.00001 0.00000 0.01020 0.01026 -0.15077 D45 2.96430 -0.00002 0.00000 0.01225 0.01228 2.97657 D46 2.99367 -0.00006 0.00000 0.00766 0.00770 3.00137 D47 -0.16419 -0.00006 0.00000 0.00971 0.00972 -0.15447 D48 0.00878 -0.00002 0.00000 -0.00060 -0.00062 0.00816 D49 -3.13655 0.00000 0.00000 -0.00048 -0.00049 -3.13705 D50 -3.11556 -0.00001 0.00000 -0.00277 -0.00275 -3.11831 D51 0.02230 0.00001 0.00000 -0.00264 -0.00263 0.01967 Item Value Threshold Converged? Maximum Force 0.002402 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.346322 0.001800 NO RMS Displacement 0.067863 0.001200 NO Predicted change in Energy=-1.559137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.750012 -0.493775 0.840102 2 8 0 -2.382757 0.462938 1.805387 3 8 0 -2.874928 -1.891103 0.749837 4 6 0 1.269572 2.064538 0.257291 5 6 0 0.799522 1.043348 0.998402 6 6 0 1.001939 -0.361736 0.604258 7 6 0 2.122535 0.556237 -1.459471 8 6 0 1.985323 1.810937 -0.988629 9 1 0 1.135463 3.103042 0.555348 10 1 0 0.250495 1.209293 1.928276 11 1 0 2.648906 0.349198 -2.390795 12 1 0 2.394920 2.672367 -1.513382 13 6 0 1.558832 -0.607481 -0.752683 14 6 0 1.545467 -1.817488 -1.335090 15 1 0 1.127122 -2.700078 -0.873689 16 6 0 0.707980 -1.353685 1.460535 17 1 0 0.315553 -1.184337 2.453246 18 1 0 0.850283 -2.401323 1.238301 19 1 0 1.950255 -2.008530 -2.317523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407818 0.000000 3 O 1.405801 2.626391 0.000000 4 C 4.800176 4.277994 5.750355 0.000000 5 C 3.871304 3.333916 4.708967 1.346485 0.000000 6 C 3.761674 3.684965 4.170163 2.465526 1.473290 7 C 5.489287 5.564680 5.987082 2.439218 2.833510 8 C 5.574885 5.357588 6.352118 1.459084 2.437952 9 H 5.302366 4.572813 6.408006 1.088721 2.133423 10 H 3.617680 2.739738 4.557351 2.135919 1.092535 11 H 6.348040 6.552749 6.737601 3.443445 3.922847 12 H 6.483338 6.222701 7.329306 2.184296 3.392353 13 C 4.595218 4.819299 4.854223 2.871132 2.523507 14 C 4.993477 5.522127 4.887968 4.204987 3.766431 15 H 4.778809 5.431516 4.393937 4.899078 4.198248 16 C 3.616917 3.601624 3.692038 3.667073 2.442890 17 H 3.532251 3.227091 3.685145 4.035784 2.704325 18 H 4.093827 4.356389 3.791585 4.591524 3.453387 19 H 5.861535 6.471595 5.718818 4.866506 4.651184 6 7 8 9 10 6 C 0.000000 7 C 2.521386 0.000000 8 C 2.867898 1.347142 0.000000 9 H 3.467694 3.394115 2.185328 0.000000 10 H 2.187653 3.925282 3.446728 2.500876 0.000000 11 H 3.491170 1.089631 2.131454 4.307427 5.014630 12 H 3.953552 2.134270 1.088668 2.459951 4.310934 13 C 1.487215 1.473618 2.467044 3.957040 3.492843 14 C 2.485096 2.446027 3.671372 5.287104 4.635505 15 H 2.769086 3.455080 4.593362 5.976488 4.889035 16 C 1.342976 3.764997 4.200576 4.567769 2.645171 17 H 2.136950 4.648025 4.858631 4.759820 2.451386 18 H 2.141244 4.200447 4.898026 5.553898 3.724561 19 H 3.485404 2.709976 4.044196 5.919919 5.591993 11 12 13 14 15 11 H 0.000000 12 H 2.496293 0.000000 13 C 2.187900 3.469166 0.000000 14 C 2.650777 4.572981 1.342942 0.000000 15 H 3.730352 5.556949 2.140088 1.080217 0.000000 16 C 4.636782 5.281955 2.485780 2.954999 2.727097 17 H 5.591154 5.910336 3.486615 4.032996 3.744944 18 H 4.895993 5.974947 2.771989 2.728824 2.150905 19 H 2.460156 4.770238 2.136558 1.079596 1.800124 16 17 18 19 16 C 0.000000 17 H 1.080811 0.000000 18 H 1.080363 1.800856 0.000000 19 H 4.030608 5.109969 3.742741 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 16 0 2.648954 -0.204483 -0.592811 2 8 0 2.438636 -1.360794 0.182213 3 8 0 3.087219 1.117074 -0.398681 4 6 0 -1.807402 -1.866853 0.054571 5 6 0 -0.846148 -1.211687 0.732633 6 6 0 -0.811532 0.259306 0.807236 7 6 0 -2.823051 0.214032 -0.712345 8 6 0 -2.847908 -1.131729 -0.656673 9 1 0 -1.844234 -2.954120 0.012048 10 1 0 -0.050356 -1.740498 1.262450 11 1 0 -3.588616 0.778733 -1.243683 12 1 0 -3.632590 -1.714835 -1.135694 13 6 0 -1.754581 1.001019 -0.071585 14 6 0 -1.649359 2.320149 -0.300316 15 1 0 -0.875292 2.942222 0.124790 16 6 0 0.028910 0.874135 1.655309 17 1 0 0.708193 0.343336 2.307213 18 1 0 0.089377 1.946751 1.769430 19 1 0 -2.330159 2.869670 -0.932823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5006690 0.5531659 0.4699922 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 320.6641924849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.014254 0.000809 -0.012573 Ang= 2.18 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) = -0.142190405545E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9996 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 16 -0.000002334 0.000685216 0.000207450 2 8 0.000084556 -0.000691151 -0.000304736 3 8 -0.000093383 -0.000000440 0.000130159 4 6 -0.000038011 0.000020451 0.000121745 5 6 -0.000100647 0.000113194 0.000033906 6 6 0.000011919 -0.000363542 0.000030567 7 6 -0.000057266 0.000289730 0.000079756 8 6 0.000087748 -0.000304850 -0.000122304 9 1 -0.000073695 -0.000011738 -0.000052876 10 1 -0.000058187 0.000384519 -0.000065346 11 1 0.000017317 0.000012322 0.000033614 12 1 0.000008827 -0.000014824 0.000009650 13 6 0.000105181 0.000024750 -0.000042842 14 6 -0.000068987 0.000057446 -0.000013397 15 1 -0.000001765 -0.000004523 0.000030805 16 6 0.000173743 -0.000215166 -0.000080490 17 1 -0.000098795 0.000009770 -0.000021381 18 1 0.000089879 0.000004566 0.000016443 19 1 0.000013900 0.000004269 0.000009278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691151 RMS 0.000177192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623596 RMS 0.000105782 Search for a saddle point. Step number 40 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 28 29 32 34 35 36 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00026 0.00043 0.00064 0.00146 0.00239 Eigenvalues --- 0.00367 0.00672 0.00909 0.01292 0.01641 Eigenvalues --- 0.01817 0.01835 0.01926 0.02128 0.02353 Eigenvalues --- 0.02449 0.02628 0.03226 0.04604 0.04724 Eigenvalues --- 0.08121 0.08579 0.08659 0.10275 0.10805 Eigenvalues --- 0.10849 0.11140 0.11330 0.11559 0.11735 Eigenvalues --- 0.13838 0.14917 0.18050 0.26030 0.26775 Eigenvalues --- 0.26998 0.27038 0.27477 0.27790 0.27929 Eigenvalues --- 0.28419 0.33122 0.35917 0.39045 0.41955 Eigenvalues --- 0.46614 0.51640 0.53007 0.63835 0.76290 Eigenvalues --- 0.78281 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D35 1 -0.47858 0.45255 -0.26563 -0.26267 0.22573 D34 A9 A13 D4 D1 1 0.22125 -0.21029 -0.18120 -0.17359 0.16879 RFO step: Lambda0=2.457820231D-04 Lambda=-3.32074633D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.07561012 RMS(Int)= 0.00199633 Iteration 2 RMS(Cart)= 0.00208141 RMS(Int)= 0.00038382 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00038382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66039 -0.00062 0.00000 0.00037 0.00021 2.66060 R2 2.65658 0.00006 0.00000 -0.00136 -0.00140 2.65518 R3 6.30019 -0.00009 0.00000 0.19662 0.19677 6.49696 R4 7.88047 0.00009 0.00000 -0.16717 -0.16726 7.71321 R5 2.54449 -0.00008 0.00000 0.00034 0.00035 2.54484 R6 2.75727 0.00005 0.00000 0.00002 0.00016 2.75743 R7 2.05739 -0.00002 0.00000 -0.00012 -0.00012 2.05727 R8 2.78411 0.00037 0.00000 0.00061 0.00059 2.78470 R9 2.06459 0.00003 0.00000 -0.00155 -0.00155 2.06304 R10 2.81043 0.00000 0.00000 0.00025 0.00009 2.81051 R11 2.53786 0.00006 0.00000 -0.00025 -0.00025 2.53761 R12 2.54573 -0.00028 0.00000 -0.00064 -0.00049 2.54524 R13 2.05911 -0.00002 0.00000 -0.00007 -0.00007 2.05903 R14 2.78473 0.00002 0.00000 0.00000 0.00001 2.78474 R15 2.05729 -0.00001 0.00000 0.00001 0.00001 2.05730 R16 2.53779 -0.00006 0.00000 -0.00029 -0.00029 2.53751 R17 2.04131 0.00002 0.00000 0.00043 0.00043 2.04174 R18 2.04014 0.00000 0.00000 -0.00004 -0.00004 2.04010 R19 2.04244 0.00002 0.00000 -0.00008 -0.00008 2.04235 R20 2.04159 0.00000 0.00000 0.00036 0.00036 2.04195 A1 2.40786 -0.00004 0.00000 -0.00192 -0.00062 2.40724 A2 1.77353 0.00013 0.00000 -0.02547 -0.02578 1.74775 A3 1.10974 0.00003 0.00000 0.03708 0.03661 1.14634 A4 2.10531 -0.00003 0.00000 0.00005 0.00005 2.10536 A5 2.12910 0.00002 0.00000 0.00027 0.00027 2.12937 A6 2.04878 0.00001 0.00000 -0.00032 -0.00032 2.04846 A7 2.21240 0.00004 0.00000 0.00758 0.00645 2.21885 A8 1.60067 -0.00002 0.00000 -0.06054 -0.06077 1.53990 A9 0.85099 0.00005 0.00000 0.07489 0.07480 0.92579 A10 2.12715 -0.00001 0.00000 -0.00064 -0.00105 2.12610 A11 2.12785 -0.00016 0.00000 -0.00148 -0.00181 2.12605 A12 2.02817 0.00017 0.00000 0.00210 0.00284 2.03102 A13 1.78513 -0.00013 0.00000 0.07602 0.07641 1.86154 A14 1.89586 0.00013 0.00000 -0.07499 -0.07490 1.82096 A15 1.05108 0.00007 0.00000 0.00112 0.00181 1.05289 A16 2.04107 -0.00011 0.00000 -0.00131 -0.00072 2.04035 A17 2.09876 0.00015 0.00000 0.00267 0.00221 2.10097 A18 2.14321 -0.00004 0.00000 -0.00139 -0.00152 2.14168 A19 2.12340 -0.00004 0.00000 0.00050 0.00051 2.12391 A20 2.12812 0.00006 0.00000 -0.00052 -0.00053 2.12758 A21 2.03162 -0.00002 0.00000 0.00002 0.00003 2.03164 A22 2.10633 0.00006 0.00000 0.00003 0.00015 2.10648 A23 2.04725 -0.00003 0.00000 -0.00023 -0.00029 2.04696 A24 2.12961 -0.00004 0.00000 0.00020 0.00014 2.12975 A25 2.03797 0.00002 0.00000 -0.00034 -0.00071 2.03726 A26 2.14224 -0.00006 0.00000 -0.00067 -0.00048 2.14176 A27 2.10288 0.00004 0.00000 0.00098 0.00117 2.10405 A28 2.15890 -0.00003 0.00000 -0.00035 -0.00035 2.15855 A29 2.15359 0.00001 0.00000 0.00031 0.00031 2.15390 A30 1.97069 0.00002 0.00000 0.00004 0.00004 1.97073 A31 2.15240 0.00000 0.00000 0.00027 0.00027 2.15267 A32 2.16067 -0.00002 0.00000 -0.00021 -0.00021 2.16047 A33 1.97002 0.00002 0.00000 -0.00004 -0.00004 1.96998 D1 1.71272 0.00002 0.00000 -0.04768 -0.04765 1.66507 D2 -1.33965 0.00005 0.00000 0.00388 0.00435 -1.33530 D3 1.70960 -0.00014 0.00000 -0.01851 -0.01905 1.69055 D4 -0.61140 -0.00013 0.00000 0.04034 0.03902 -0.57238 D5 -2.77822 -0.00037 0.00000 0.01623 0.01713 -2.76108 D6 0.19621 -0.00007 0.00000 0.01536 0.01477 0.21098 D7 -1.97227 0.00007 0.00000 0.01158 0.01330 -1.95897 D8 2.25568 0.00017 0.00000 -0.02209 -0.02163 2.23405 D9 -2.08620 -0.00002 0.00000 0.09771 0.09787 -1.98832 D10 0.01800 -0.00003 0.00000 0.00244 0.00250 0.02049 D11 -3.12860 -0.00002 0.00000 0.00040 0.00040 -3.12820 D12 1.05555 -0.00003 0.00000 0.09711 0.09721 1.15276 D13 -3.12345 -0.00003 0.00000 0.00184 0.00184 -3.12161 D14 0.01315 -0.00002 0.00000 -0.00020 -0.00026 0.01289 D15 0.06676 0.00004 0.00000 0.00346 0.00341 0.07016 D16 -3.07767 0.00002 0.00000 0.00360 0.00357 -3.07410 D17 -3.07498 0.00005 0.00000 0.00403 0.00404 -3.07094 D18 0.06378 0.00003 0.00000 0.00417 0.00420 0.06798 D19 0.14781 0.00000 0.00000 -0.01756 -0.01693 0.13088 D20 2.21618 0.00002 0.00000 -0.05812 -0.05712 2.15906 D21 -0.94337 0.00000 0.00000 -0.06007 -0.05914 -1.00251 D22 -2.23207 -0.00002 0.00000 0.02897 0.02854 -2.20353 D23 -0.16370 -0.00001 0.00000 -0.01159 -0.01165 -0.17535 D24 2.95993 -0.00003 0.00000 -0.01354 -0.01367 2.94626 D25 0.91425 -0.00003 0.00000 0.03091 0.03054 0.94479 D26 2.98262 -0.00001 0.00000 -0.00965 -0.00965 2.97297 D27 -0.17694 -0.00004 0.00000 -0.01160 -0.01167 -0.18860 D28 2.22990 -0.00010 0.00000 0.05722 0.05758 2.28748 D29 -0.89709 -0.00010 0.00000 0.05908 0.05940 -0.83770 D30 0.22225 0.00003 0.00000 0.01484 0.01482 0.23707 D31 -2.90474 0.00004 0.00000 0.01670 0.01664 -2.88811 D32 -2.90088 0.00005 0.00000 0.01680 0.01684 -2.88403 D33 0.25531 0.00006 0.00000 0.01866 0.01866 0.27397 D34 -1.51656 0.00021 0.00000 -0.09429 -0.09443 -1.61099 D35 1.64053 0.00020 0.00000 -0.09642 -0.09655 1.54398 D36 0.00420 -0.00001 0.00000 0.00398 0.00408 0.00828 D37 -3.12189 -0.00001 0.00000 0.00185 0.00195 -3.11993 D38 3.12675 -0.00003 0.00000 0.00192 0.00195 3.12870 D39 0.00065 -0.00004 0.00000 -0.00021 -0.00017 0.00048 D40 3.13547 -0.00002 0.00000 0.00042 0.00048 3.13596 D41 -0.00314 0.00000 0.00000 0.00027 0.00031 -0.00283 D42 0.00498 -0.00001 0.00000 0.00060 0.00057 0.00555 D43 -3.13364 0.00001 0.00000 0.00045 0.00040 -3.13324 D44 -0.15077 -0.00004 0.00000 -0.00991 -0.00979 -0.16056 D45 2.97657 -0.00005 0.00000 -0.01174 -0.01158 2.96499 D46 3.00137 -0.00003 0.00000 -0.00974 -0.00970 2.99166 D47 -0.15447 -0.00004 0.00000 -0.01157 -0.01150 -0.16597 D48 0.00816 -0.00001 0.00000 0.00030 0.00031 0.00847 D49 -3.13705 0.00001 0.00000 0.00001 0.00002 -3.13702 D50 -3.11831 -0.00001 0.00000 0.00223 0.00222 -3.11610 D51 0.01967 0.00001 0.00000 0.00194 0.00193 0.02159 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.288593 0.001800 NO RMS Displacement 0.075910 0.001200 NO Predicted change in Energy= 9.994671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.713672 -0.595745 0.741042 2 8 0 -2.456366 0.386422 1.716440 3 8 0 -2.722212 -1.997806 0.649682 4 6 0 1.319914 2.083753 0.273536 5 6 0 0.840514 1.075430 1.026522 6 6 0 1.005285 -0.334869 0.632310 7 6 0 2.099602 0.552868 -1.457955 8 6 0 2.004736 1.810660 -0.985678 9 1 0 1.215951 3.125832 0.570930 10 1 0 0.314374 1.258142 1.965473 11 1 0 2.602656 0.331089 -2.398680 12 1 0 2.427002 2.660850 -1.518670 13 6 0 1.517998 -0.594720 -0.739385 14 6 0 1.448402 -1.801767 -1.323575 15 1 0 1.012217 -2.670941 -0.852788 16 6 0 0.720869 -1.320003 1.499402 17 1 0 0.358894 -1.142545 2.502169 18 1 0 0.839795 -2.370407 1.275577 19 1 0 1.820513 -2.003882 -2.316631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407928 0.000000 3 O 1.405060 2.625489 0.000000 4 C 4.864986 4.384426 5.756682 0.000000 5 C 3.937837 3.438042 4.720148 1.346673 0.000000 6 C 3.729680 3.698462 4.081653 2.465247 1.473600 7 C 5.415026 5.555298 5.847902 2.439177 2.833902 8 C 5.570972 5.406601 6.286721 1.459171 2.438222 9 H 5.414888 4.722550 6.462740 1.088660 2.133698 10 H 3.755688 2.915289 4.642559 2.134337 1.091712 11 H 6.243414 6.521578 6.562811 3.443544 3.923162 12 H 6.491398 6.283808 7.274561 2.184191 3.392419 13 C 4.483156 4.773812 4.677343 2.870446 2.523254 14 C 4.799999 5.410830 4.618029 4.202920 3.764405 15 H 4.552909 5.289563 4.081236 4.895957 4.194828 16 C 3.591062 3.613006 3.610574 3.667036 2.444591 17 H 3.583464 3.298605 3.695455 4.037247 2.707195 18 H 4.007777 4.319623 3.635720 4.590658 3.454826 19 H 5.647216 6.345937 5.425440 4.865010 4.649648 6 7 8 9 10 6 C 0.000000 7 C 2.520876 0.000000 8 C 2.867069 1.346880 0.000000 9 H 3.467651 3.393723 2.185151 0.000000 10 H 2.189148 3.924832 3.445561 2.499172 0.000000 11 H 3.490272 1.089593 2.131482 4.307218 5.014129 12 H 3.952510 2.134120 1.088675 2.459529 4.309297 13 C 1.487260 1.473623 2.466460 3.956092 3.492573 14 C 2.484679 2.446718 3.670602 5.284356 4.633239 15 H 2.768175 3.455659 4.592113 5.972526 4.885415 16 C 1.342843 3.762248 4.198212 4.568656 2.651281 17 H 2.136945 4.646189 4.857498 4.762696 2.460350 18 H 2.141166 4.195813 4.894046 5.553978 3.730737 19 H 3.485176 2.711491 4.044268 5.917556 5.589783 11 12 13 14 15 11 H 0.000000 12 H 2.496610 0.000000 13 C 2.187890 3.468762 0.000000 14 C 2.652777 4.572819 1.342790 0.000000 15 H 3.732487 5.556349 2.139946 1.080445 0.000000 16 C 4.632739 5.278905 2.484676 2.954759 2.728134 17 H 5.587878 5.908472 3.485872 4.032111 3.744137 18 H 4.889368 5.969975 2.770035 2.729349 2.156383 19 H 2.463852 4.771194 2.136576 1.079573 1.800319 16 17 18 19 16 C 0.000000 17 H 1.080768 0.000000 18 H 1.080551 1.800955 0.000000 19 H 4.029766 5.108724 3.741672 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 16 0 2.615769 -0.210725 -0.610229 2 8 0 2.435483 -1.425273 0.078706 3 8 0 3.013458 1.104863 -0.318224 4 6 0 -1.930233 -1.825343 0.018231 5 6 0 -0.936504 -1.257896 0.728184 6 6 0 -0.796578 0.205027 0.836684 7 6 0 -2.769891 0.340394 -0.726174 8 6 0 -2.898332 -1.000019 -0.696476 9 1 0 -2.047236 -2.905609 -0.048981 10 1 0 -0.194597 -1.856719 1.259994 11 1 0 -3.480199 0.971815 -1.259076 12 1 0 -3.716318 -1.512891 -1.199540 13 6 0 -1.655771 1.031065 -0.052917 14 6 0 -1.436298 2.338918 -0.263723 15 1 0 -0.622170 2.889698 0.184827 16 6 0 0.057575 0.741593 1.723108 17 1 0 0.678071 0.151293 2.382342 18 1 0 0.189739 1.804952 1.862360 19 1 0 -2.054928 2.949901 -0.903624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4928712 0.5622586 0.4793446 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 321.1704015936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999640 -0.022281 0.000569 0.014921 Ang= -3.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141188788584E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9996 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 16 0.000167424 0.001819087 0.000554827 2 8 -0.000065967 -0.000828991 -0.000510807 3 8 -0.000139921 -0.001005327 -0.000003956 4 6 -0.000113685 -0.000096901 0.000075948 5 6 0.000054330 0.000104824 -0.000186286 6 6 0.000007066 -0.000179959 0.000104461 7 6 0.000016104 -0.000023543 -0.000009601 8 6 0.000110687 -0.000007028 -0.000007130 9 1 -0.000091419 0.000003846 -0.000041101 10 1 0.000001191 0.000092499 0.000043834 11 1 0.000004302 0.000016125 0.000005172 12 1 0.000005283 -0.000003108 -0.000006957 13 6 0.000059306 0.000146858 -0.000039953 14 6 -0.000054891 0.000001756 -0.000048952 15 1 -0.000002764 -0.000006278 0.000003226 16 6 0.000035081 -0.000070140 0.000042646 17 1 -0.000091503 0.000023813 -0.000009435 18 1 0.000082681 0.000006685 0.000026188 19 1 0.000016695 0.000005783 0.000007876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001819087 RMS 0.000320062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992430 RMS 0.000144082 Search for a saddle point. Step number 41 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 31 32 33 34 36 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00052 -0.00024 0.00060 0.00144 0.00167 Eigenvalues --- 0.00373 0.00688 0.00910 0.01294 0.01642 Eigenvalues --- 0.01818 0.01842 0.01928 0.02128 0.02325 Eigenvalues --- 0.02448 0.02633 0.03225 0.04603 0.04723 Eigenvalues --- 0.08076 0.08581 0.08659 0.10353 0.10828 Eigenvalues --- 0.10913 0.11140 0.11335 0.11562 0.11800 Eigenvalues --- 0.13923 0.14913 0.18052 0.26038 0.26777 Eigenvalues --- 0.26998 0.27038 0.27476 0.27790 0.27929 Eigenvalues --- 0.28420 0.33076 0.35936 0.39220 0.42041 Eigenvalues --- 0.46679 0.51639 0.53019 0.63851 0.76295 Eigenvalues --- 0.78279 Eigenvectors required to have negative eigenvalues: R3 D5 D8 D3 D7 1 0.40947 -0.40259 -0.29252 -0.26754 -0.23530 D4 D6 A7 A8 D29 1 -0.23227 -0.22779 0.22075 -0.17747 0.17517 RFO step: Lambda0=2.730678949D-05 Lambda=-4.19193839D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.06538621 RMS(Int)= 0.00235654 Iteration 2 RMS(Cart)= 0.00246868 RMS(Int)= 0.00034382 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00034382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66060 -0.00096 0.00000 -0.00050 -0.00064 2.65996 R2 2.65518 0.00099 0.00000 0.00104 0.00103 2.65621 R3 6.49696 -0.00006 0.00000 -0.21110 -0.21091 6.28605 R4 7.71321 0.00010 0.00000 0.15670 0.15657 7.86977 R5 2.54484 -0.00012 0.00000 -0.00035 -0.00029 2.54456 R6 2.75743 0.00004 0.00000 0.00007 0.00020 2.75763 R7 2.05727 0.00000 0.00000 -0.00002 -0.00002 2.05725 R8 2.78470 0.00008 0.00000 0.00019 0.00023 2.78493 R9 2.06304 0.00005 0.00000 0.00136 0.00136 2.06440 R10 2.81051 0.00009 0.00000 0.00033 0.00021 2.81072 R11 2.53761 0.00006 0.00000 -0.00011 -0.00011 2.53750 R12 2.54524 -0.00003 0.00000 -0.00026 -0.00020 2.54504 R13 2.05903 -0.00001 0.00000 -0.00006 -0.00006 2.05897 R14 2.78474 0.00000 0.00000 0.00012 0.00006 2.78480 R15 2.05730 0.00000 0.00000 -0.00004 -0.00004 2.05726 R16 2.53751 0.00002 0.00000 -0.00009 -0.00009 2.53742 R17 2.04174 0.00001 0.00000 -0.00031 -0.00031 2.04143 R18 2.04010 0.00000 0.00000 0.00001 0.00001 2.04011 R19 2.04235 0.00003 0.00000 0.00014 0.00014 2.04249 R20 2.04195 0.00000 0.00000 -0.00036 -0.00036 2.04158 A1 2.40724 -0.00012 0.00000 -0.00264 -0.00115 2.40609 A2 1.74775 0.00003 0.00000 0.02945 0.02914 1.77689 A3 1.14634 -0.00003 0.00000 -0.03855 -0.03901 1.10734 A4 2.10536 0.00003 0.00000 -0.00010 0.00003 2.10538 A5 2.12937 -0.00002 0.00000 -0.00002 -0.00008 2.12928 A6 2.04846 -0.00001 0.00000 0.00012 0.00006 2.04852 A7 2.21885 -0.00004 0.00000 0.00581 0.00474 2.22358 A8 1.53990 0.00001 0.00000 0.05440 0.05391 1.59381 A9 0.92579 0.00000 0.00000 -0.07638 -0.07636 0.84943 A10 2.12610 0.00006 0.00000 0.00046 -0.00010 2.12600 A11 2.12605 -0.00003 0.00000 0.00042 0.00056 2.12661 A12 2.03102 -0.00002 0.00000 -0.00087 -0.00045 2.03056 A13 1.86154 -0.00004 0.00000 -0.07233 -0.07212 1.78942 A14 1.82096 0.00009 0.00000 0.06172 0.06176 1.88272 A15 1.05289 0.00001 0.00000 0.01107 0.01176 1.06466 A16 2.04035 -0.00011 0.00000 -0.00114 -0.00052 2.03983 A17 2.10097 0.00000 0.00000 0.00053 0.00039 2.10136 A18 2.14168 0.00011 0.00000 0.00057 0.00009 2.14177 A19 2.12391 -0.00001 0.00000 0.00011 0.00014 2.12405 A20 2.12758 -0.00001 0.00000 -0.00014 -0.00019 2.12739 A21 2.03164 0.00002 0.00000 0.00002 0.00005 2.03169 A22 2.10648 -0.00002 0.00000 -0.00021 -0.00008 2.10640 A23 2.04696 0.00002 0.00000 0.00008 0.00001 2.04697 A24 2.12975 0.00000 0.00000 0.00013 0.00007 2.12982 A25 2.03726 0.00005 0.00000 0.00006 -0.00021 2.03705 A26 2.14176 0.00000 0.00000 -0.00017 -0.00004 2.14172 A27 2.10405 -0.00005 0.00000 0.00011 0.00024 2.10430 A28 2.15855 0.00001 0.00000 -0.00003 -0.00003 2.15852 A29 2.15390 -0.00001 0.00000 -0.00018 -0.00018 2.15372 A30 1.97073 0.00001 0.00000 0.00021 0.00021 1.97094 A31 2.15267 -0.00003 0.00000 -0.00049 -0.00049 2.15218 A32 2.16047 0.00001 0.00000 -0.00010 -0.00010 2.16037 A33 1.96998 0.00002 0.00000 0.00058 0.00058 1.97056 D1 1.66507 0.00004 0.00000 0.05027 0.05042 1.71549 D2 -1.33530 -0.00002 0.00000 0.00088 0.00145 -1.33385 D3 1.69055 -0.00012 0.00000 0.00575 0.00576 1.69631 D4 -0.57238 -0.00019 0.00000 -0.05040 -0.05168 -0.62406 D5 -2.76108 -0.00015 0.00000 -0.04154 -0.04131 -2.80240 D6 0.21098 -0.00006 0.00000 -0.02414 -0.02410 0.18688 D7 -1.95897 0.00004 0.00000 -0.01879 -0.01713 -1.97609 D8 2.23405 -0.00004 0.00000 0.01239 0.01236 2.24642 D9 -1.98832 -0.00008 0.00000 -0.09594 -0.09601 -2.08433 D10 0.02049 -0.00004 0.00000 -0.00076 -0.00074 0.01976 D11 -3.12820 -0.00004 0.00000 0.00105 0.00097 -3.12722 D12 1.15276 -0.00007 0.00000 -0.09564 -0.09569 1.05706 D13 -3.12161 -0.00003 0.00000 -0.00046 -0.00043 -3.12204 D14 0.01289 -0.00003 0.00000 0.00135 0.00129 0.01417 D15 0.07016 0.00004 0.00000 0.00266 0.00259 0.07275 D16 -3.07410 0.00002 0.00000 0.00237 0.00236 -3.07174 D17 -3.07094 0.00003 0.00000 0.00237 0.00229 -3.06865 D18 0.06798 0.00001 0.00000 0.00208 0.00206 0.07004 D19 0.13088 -0.00002 0.00000 0.02394 0.02412 0.15500 D20 2.15906 0.00000 0.00000 0.04973 0.05040 2.20947 D21 -1.00251 -0.00001 0.00000 0.04775 0.04838 -0.95413 D22 -2.20353 -0.00001 0.00000 -0.02897 -0.02947 -2.23300 D23 -0.17535 0.00002 0.00000 -0.00318 -0.00318 -0.17853 D24 2.94626 0.00000 0.00000 -0.00517 -0.00521 2.94106 D25 0.94479 0.00000 0.00000 -0.03068 -0.03109 0.91370 D26 2.97297 0.00002 0.00000 -0.00490 -0.00481 2.96816 D27 -0.18860 0.00001 0.00000 -0.00688 -0.00683 -0.19543 D28 2.28748 -0.00003 0.00000 -0.04225 -0.04215 2.24533 D29 -0.83770 -0.00002 0.00000 -0.04232 -0.04221 -0.87990 D30 0.23707 0.00002 0.00000 0.00528 0.00525 0.24232 D31 -2.88811 0.00002 0.00000 0.00521 0.00519 -2.88291 D32 -2.88403 0.00003 0.00000 0.00731 0.00732 -2.87672 D33 0.27397 0.00004 0.00000 0.00725 0.00726 0.28124 D34 -1.61099 0.00009 0.00000 0.08678 0.08648 -1.52451 D35 1.54398 0.00009 0.00000 0.08816 0.08785 1.63183 D36 0.00828 0.00004 0.00000 0.00014 0.00030 0.00859 D37 -3.11993 0.00004 0.00000 0.00151 0.00168 -3.11826 D38 3.12870 0.00002 0.00000 -0.00199 -0.00185 3.12685 D39 0.00048 0.00002 0.00000 -0.00061 -0.00047 0.00001 D40 3.13596 -0.00002 0.00000 -0.00064 -0.00058 3.13538 D41 -0.00283 0.00000 0.00000 -0.00034 -0.00033 -0.00317 D42 0.00555 0.00000 0.00000 -0.00023 -0.00021 0.00534 D43 -3.13324 0.00002 0.00000 0.00007 0.00003 -3.13321 D44 -0.16056 -0.00004 0.00000 -0.00381 -0.00372 -0.16428 D45 2.96499 -0.00004 0.00000 -0.00375 -0.00367 2.96133 D46 2.99166 -0.00002 0.00000 -0.00342 -0.00337 2.98829 D47 -0.16597 -0.00002 0.00000 -0.00336 -0.00332 -0.16929 D48 0.00847 0.00000 0.00000 -0.00032 -0.00033 0.00814 D49 -3.13702 0.00001 0.00000 -0.00005 -0.00006 -3.13708 D50 -3.11610 0.00000 0.00000 -0.00039 -0.00038 -3.11648 D51 0.02159 0.00002 0.00000 -0.00012 -0.00011 0.02148 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.266553 0.001800 NO RMS Displacement 0.065666 0.001200 NO Predicted change in Energy=-1.101719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.742389 -0.507804 0.826075 2 8 0 -2.376368 0.441769 1.798523 3 8 0 -2.863265 -1.904692 0.726977 4 6 0 1.270094 2.067499 0.255841 5 6 0 0.794497 1.049096 0.997315 6 6 0 1.001320 -0.357392 0.608904 7 6 0 2.127509 0.554032 -1.454008 8 6 0 1.993917 1.809300 -0.984684 9 1 0 1.134577 3.107091 0.549163 10 1 0 0.238608 1.219894 1.922099 11 1 0 2.659522 0.343044 -2.381150 12 1 0 2.412262 2.668349 -1.506403 13 6 0 1.551035 -0.605566 -0.750688 14 6 0 1.518096 -1.812869 -1.337454 15 1 0 1.087839 -2.690706 -0.877794 16 6 0 0.722932 -1.348399 1.471156 17 1 0 0.335787 -1.178448 2.465867 18 1 0 0.873272 -2.395494 1.251687 19 1 0 1.917228 -2.006342 -2.321706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407592 0.000000 3 O 1.405606 2.625101 0.000000 4 C 4.801808 4.280134 5.751949 0.000000 5 C 3.868180 3.326434 4.709264 1.346522 0.000000 6 C 3.753017 3.669145 4.164504 2.465154 1.473719 7 C 5.481075 5.556660 5.975772 2.439124 2.833902 8 C 5.574980 5.358710 6.349467 1.459276 2.438204 9 H 5.308013 4.581656 6.413449 1.088648 2.133503 10 H 3.615598 2.731089 4.562123 2.135138 1.092432 11 H 6.339627 6.545197 6.724132 3.443541 3.923119 12 H 6.488361 6.229861 7.330203 2.184279 3.392308 13 C 4.574847 4.797903 4.832936 2.870070 2.523048 14 C 4.953361 5.484942 4.844237 4.202064 3.763720 15 H 4.726403 5.382918 4.336397 4.894779 4.193830 16 C 3.623697 3.594096 3.704602 3.666706 2.444919 17 H 3.551598 3.228967 3.712830 4.036498 2.707215 18 H 4.100918 4.348476 3.804986 4.589933 3.454868 19 H 5.819464 6.434632 5.670795 4.864022 4.648885 6 7 8 9 10 6 C 0.000000 7 C 2.520834 0.000000 8 C 2.866936 1.346777 0.000000 9 H 3.467559 3.393629 2.185272 0.000000 10 H 2.189530 3.925483 3.446432 2.499845 0.000000 11 H 3.490081 1.089562 2.131445 4.307221 5.014743 12 H 3.952264 2.134049 1.088655 2.459741 4.310153 13 C 1.487369 1.473652 2.466267 3.955612 3.492643 14 C 2.484709 2.446874 3.670280 5.283220 4.632432 15 H 2.768052 3.455614 4.591564 5.971000 4.883993 16 C 1.342785 3.761471 4.197333 4.568469 2.652177 17 H 2.136675 4.645125 4.856164 4.762107 2.461132 18 H 2.140894 4.194474 4.892596 5.553401 3.731391 19 H 3.485168 2.711575 4.043839 5.916217 5.588939 11 12 13 14 15 11 H 0.000000 12 H 2.496671 0.000000 13 C 2.187924 3.468622 0.000000 14 C 2.653321 4.572679 1.342744 0.000000 15 H 3.732815 5.555963 2.139747 1.080281 0.000000 16 C 4.631589 5.277685 2.484783 2.955725 2.729929 17 H 5.586435 5.906651 3.485864 4.033063 3.746009 18 H 4.887514 5.968087 2.769967 2.731100 2.160528 19 H 2.464579 4.771008 2.136438 1.079578 1.800311 16 17 18 19 16 C 0.000000 17 H 1.080840 0.000000 18 H 1.080360 1.801201 0.000000 19 H 4.030512 5.109522 3.743050 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 16 0 2.641978 -0.207923 -0.594470 2 8 0 2.426796 -1.363893 0.179317 3 8 0 3.083552 1.111710 -0.396202 4 6 0 -1.822142 -1.859935 0.037866 5 6 0 -0.852400 -1.220906 0.719307 6 6 0 -0.807476 0.249225 0.811739 7 6 0 -2.819806 0.237668 -0.706482 8 6 0 -2.859513 -1.107734 -0.660377 9 1 0 -1.868455 -2.946188 -0.017491 10 1 0 -0.058816 -1.763703 1.237963 11 1 0 -3.582365 0.815406 -1.227892 12 1 0 -3.654113 -1.678605 -1.137752 13 6 0 -1.737090 1.006919 -0.068024 14 6 0 -1.605834 2.322928 -0.300088 15 1 0 -0.818786 2.930151 0.122808 16 6 0 0.024669 0.850513 1.677223 17 1 0 0.694513 0.309123 2.330233 18 1 0 0.087324 1.921471 1.804894 19 1 0 -2.276188 2.884505 -0.933134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5012930 0.5549708 0.4720766 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 320.8143251029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 0.018461 -0.000308 -0.012219 Ang= 2.54 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) = -0.142301955508E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9996 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 16 -0.000015076 0.000691924 0.000127677 2 8 0.000145977 -0.000381455 -0.000117640 3 8 -0.000136652 -0.000306186 0.000036359 4 6 -0.000035510 -0.000033380 0.000047517 5 6 -0.000109007 -0.000040469 -0.000114867 6 6 0.000201090 -0.000074740 0.000063084 7 6 0.000009921 -0.000128442 -0.000055022 8 6 0.000065732 0.000106974 0.000044526 9 1 -0.000076411 0.000006006 -0.000034621 10 1 -0.000053599 0.000106834 0.000003293 11 1 0.000009910 0.000008184 0.000000435 12 1 0.000008632 0.000002579 -0.000006818 13 6 0.000017450 0.000140894 0.000007408 14 6 -0.000029008 -0.000030005 -0.000056973 15 1 0.000000128 -0.000005191 -0.000010128 16 6 -0.000004123 -0.000073054 0.000031506 17 1 -0.000094577 0.000006238 -0.000013708 18 1 0.000083021 0.000002990 0.000041036 19 1 0.000012100 0.000000296 0.000006937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691924 RMS 0.000131102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359929 RMS 0.000066975 Search for a saddle point. Step number 42 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 24 28 29 32 33 34 35 36 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00028 0.00028 0.00064 0.00147 0.00167 Eigenvalues --- 0.00370 0.00677 0.00909 0.01292 0.01643 Eigenvalues --- 0.01820 0.01833 0.01926 0.02128 0.02262 Eigenvalues --- 0.02445 0.02626 0.03224 0.04575 0.04709 Eigenvalues --- 0.08078 0.08579 0.08658 0.10255 0.10809 Eigenvalues --- 0.10871 0.11139 0.11329 0.11560 0.11758 Eigenvalues --- 0.13842 0.14903 0.18049 0.26028 0.26775 Eigenvalues --- 0.26998 0.27038 0.27472 0.27790 0.27929 Eigenvalues --- 0.28418 0.33059 0.35915 0.39268 0.41876 Eigenvalues --- 0.46587 0.51615 0.52989 0.63829 0.76288 Eigenvalues --- 0.78277 Eigenvectors required to have negative eigenvalues: R3 R4 D12 D9 D35 1 -0.59540 0.38753 -0.24778 -0.24689 0.23265 D34 A9 A13 A14 A8 1 0.22803 -0.20222 -0.19128 0.16693 0.14552 RFO step: Lambda0=2.158333420D-04 Lambda=-5.74122723D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.07342381 RMS(Int)= 0.00252236 Iteration 2 RMS(Cart)= 0.00251815 RMS(Int)= 0.00047611 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00047609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65996 -0.00036 0.00000 -0.00024 -0.00034 2.65963 R2 2.65621 0.00030 0.00000 0.00207 0.00204 2.65825 R3 6.28605 -0.00013 0.00000 0.22523 0.22519 6.51124 R4 7.86977 0.00014 0.00000 -0.12111 -0.12105 7.74872 R5 2.54456 -0.00003 0.00000 -0.00027 -0.00039 2.54416 R6 2.75763 0.00002 0.00000 0.00018 0.00029 2.75792 R7 2.05725 0.00001 0.00000 -0.00003 -0.00003 2.05722 R8 2.78493 0.00005 0.00000 -0.00068 -0.00087 2.78405 R9 2.06440 0.00005 0.00000 -0.00105 -0.00105 2.06335 R10 2.81072 0.00007 0.00000 0.00002 -0.00013 2.81059 R11 2.53750 0.00009 0.00000 -0.00014 -0.00014 2.53736 R12 2.54504 0.00009 0.00000 0.00064 0.00089 2.54593 R13 2.05897 0.00000 0.00000 -0.00006 -0.00006 2.05891 R14 2.78480 0.00000 0.00000 0.00019 0.00035 2.78515 R15 2.05726 0.00001 0.00000 -0.00009 -0.00009 2.05717 R16 2.53742 0.00006 0.00000 -0.00012 -0.00012 2.53729 R17 2.04143 0.00000 0.00000 0.00035 0.00035 2.04178 R18 2.04011 0.00000 0.00000 0.00000 0.00000 2.04010 R19 2.04249 0.00002 0.00000 0.00018 0.00018 2.04267 R20 2.04158 0.00000 0.00000 0.00025 0.00025 2.04183 A1 2.40609 -0.00011 0.00000 -0.00350 -0.00387 2.40222 A2 1.77689 0.00005 0.00000 -0.02788 -0.02835 1.74854 A3 1.10734 0.00000 0.00000 0.02590 0.02544 1.13278 A4 2.10538 0.00002 0.00000 -0.00056 -0.00088 2.10450 A5 2.12928 -0.00002 0.00000 0.00067 0.00084 2.13012 A6 2.04852 0.00000 0.00000 -0.00011 0.00005 2.04856 A7 2.22358 -0.00001 0.00000 0.04449 0.04392 2.26750 A8 1.59381 0.00003 0.00000 -0.07669 -0.07633 1.51748 A9 0.84943 -0.00005 0.00000 0.05254 0.05263 0.90206 A10 2.12600 0.00003 0.00000 0.00099 0.00122 2.12722 A11 2.12661 -0.00003 0.00000 0.00046 -0.00078 2.12583 A12 2.03056 0.00000 0.00000 -0.00146 -0.00044 2.03012 A13 1.78942 -0.00008 0.00000 0.08062 0.08081 1.87023 A14 1.88272 0.00008 0.00000 -0.07292 -0.07249 1.81023 A15 1.06466 0.00002 0.00000 -0.00800 -0.00713 1.05753 A16 2.03983 -0.00006 0.00000 -0.00176 -0.00155 2.03828 A17 2.10136 -0.00003 0.00000 0.00110 0.00122 2.10258 A18 2.14177 0.00009 0.00000 0.00067 0.00035 2.14212 A19 2.12405 0.00000 0.00000 0.00041 0.00036 2.12441 A20 2.12739 -0.00001 0.00000 -0.00049 -0.00040 2.12699 A21 2.03169 0.00002 0.00000 0.00007 0.00002 2.03171 A22 2.10640 -0.00003 0.00000 -0.00057 -0.00052 2.10588 A23 2.04697 0.00002 0.00000 0.00017 0.00015 2.04712 A24 2.12982 0.00001 0.00000 0.00040 0.00037 2.13019 A25 2.03705 0.00003 0.00000 -0.00039 -0.00076 2.03629 A26 2.14172 0.00003 0.00000 -0.00030 -0.00012 2.14160 A27 2.10430 -0.00007 0.00000 0.00066 0.00085 2.10514 A28 2.15852 0.00002 0.00000 -0.00002 -0.00002 2.15850 A29 2.15372 -0.00001 0.00000 0.00037 0.00037 2.15409 A30 1.97094 -0.00001 0.00000 -0.00035 -0.00035 1.97059 A31 2.15218 -0.00002 0.00000 0.00007 0.00007 2.15225 A32 2.16037 0.00002 0.00000 0.00008 0.00008 2.16045 A33 1.97056 0.00000 0.00000 -0.00014 -0.00014 1.97041 D1 1.71549 0.00001 0.00000 -0.01824 -0.01847 1.69702 D2 -1.33385 0.00006 0.00000 0.00480 0.00495 -1.32889 D3 1.69631 -0.00009 0.00000 -0.06742 -0.06885 1.62746 D4 -0.62406 -0.00016 0.00000 -0.02018 -0.02025 -0.64430 D5 -2.80240 -0.00016 0.00000 -0.06832 -0.06628 -2.86867 D6 0.18688 -0.00003 0.00000 -0.03797 -0.03923 0.14765 D7 -1.97609 0.00004 0.00000 -0.04396 -0.04245 -2.01854 D8 2.24642 -0.00003 0.00000 -0.07745 -0.07774 2.16868 D9 -2.08433 -0.00010 0.00000 0.07512 0.07587 -2.00846 D10 0.01976 -0.00002 0.00000 -0.00339 -0.00342 0.01633 D11 -3.12722 -0.00002 0.00000 -0.00496 -0.00489 -3.13212 D12 1.05706 -0.00009 0.00000 0.07670 0.07732 1.13438 D13 -3.12204 -0.00001 0.00000 -0.00181 -0.00198 -3.12402 D14 0.01417 -0.00001 0.00000 -0.00337 -0.00345 0.01072 D15 0.07275 0.00003 0.00000 0.00598 0.00609 0.07884 D16 -3.07174 0.00001 0.00000 0.00611 0.00610 -3.06564 D17 -3.06865 0.00002 0.00000 0.00446 0.00471 -3.06394 D18 0.07004 0.00001 0.00000 0.00460 0.00473 0.07477 D19 0.15500 0.00002 0.00000 0.01892 0.01996 0.17497 D20 2.20947 0.00003 0.00000 -0.01646 -0.01492 2.19455 D21 -0.95413 0.00004 0.00000 -0.01567 -0.01419 -0.96832 D22 -2.23300 -0.00002 0.00000 0.02883 0.02820 -2.20479 D23 -0.17853 0.00000 0.00000 -0.00655 -0.00668 -0.18521 D24 2.94106 0.00000 0.00000 -0.00576 -0.00595 2.93511 D25 0.91370 -0.00001 0.00000 0.03031 0.02960 0.94330 D26 2.96816 0.00000 0.00000 -0.00507 -0.00528 2.96288 D27 -0.19543 0.00001 0.00000 -0.00428 -0.00455 -0.19998 D28 2.24533 -0.00005 0.00000 0.06322 0.06339 2.30872 D29 -0.87990 -0.00005 0.00000 0.06539 0.06548 -0.81442 D30 0.24232 0.00003 0.00000 0.01370 0.01381 0.25613 D31 -2.88291 0.00003 0.00000 0.01588 0.01590 -2.86701 D32 -2.87672 0.00002 0.00000 0.01289 0.01305 -2.86367 D33 0.28124 0.00003 0.00000 0.01506 0.01514 0.29638 D34 -1.52451 0.00010 0.00000 -0.09696 -0.09700 -1.62151 D35 1.63183 0.00010 0.00000 -0.09798 -0.09802 1.53381 D36 0.00859 0.00003 0.00000 0.00194 0.00199 0.01058 D37 -3.11826 0.00003 0.00000 0.00092 0.00097 -3.11728 D38 3.12685 0.00003 0.00000 0.00275 0.00274 3.12959 D39 0.00001 0.00003 0.00000 0.00173 0.00172 0.00173 D40 3.13538 -0.00002 0.00000 0.00025 0.00020 3.13558 D41 -0.00317 0.00000 0.00000 0.00011 0.00018 -0.00298 D42 0.00534 0.00000 0.00000 0.00212 0.00205 0.00739 D43 -3.13321 0.00001 0.00000 0.00198 0.00203 -3.13117 D44 -0.16428 -0.00003 0.00000 -0.01199 -0.01201 -0.17629 D45 2.96133 -0.00003 0.00000 -0.01413 -0.01406 2.94726 D46 2.98829 -0.00001 0.00000 -0.01022 -0.01026 2.97803 D47 -0.16929 -0.00002 0.00000 -0.01235 -0.01231 -0.18160 D48 0.00814 0.00000 0.00000 0.00098 0.00102 0.00916 D49 -3.13708 0.00001 0.00000 0.00008 0.00012 -3.13696 D50 -3.11648 0.00000 0.00000 0.00324 0.00320 -3.11328 D51 0.02148 0.00001 0.00000 0.00235 0.00231 0.02379 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.263313 0.001800 NO RMS Displacement 0.074424 0.001200 NO Predicted change in Energy= 7.134150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.714770 -0.620493 0.768507 2 8 0 -2.429784 0.302429 1.792133 3 8 0 -2.735102 -2.017451 0.604613 4 6 0 1.323279 2.092688 0.259913 5 6 0 0.832723 1.089454 1.011869 6 6 0 0.998931 -0.323319 0.628552 7 6 0 2.121078 0.549574 -1.452547 8 6 0 2.027800 1.810239 -0.986606 9 1 0 1.216022 3.136810 0.548752 10 1 0 0.294949 1.278300 1.943175 11 1 0 2.638039 0.319797 -2.383691 12 1 0 2.465337 2.655349 -1.515200 13 6 0 1.516052 -0.590039 -0.740210 14 6 0 1.428016 -1.794465 -1.327060 15 1 0 0.972048 -2.656041 -0.861027 16 6 0 0.714045 -1.303510 1.500872 17 1 0 0.348095 -1.120088 2.501299 18 1 0 0.836726 -2.354944 1.284311 19 1 0 1.802989 -2.001929 -2.317938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407414 0.000000 3 O 1.406686 2.623979 0.000000 4 C 4.891406 4.431501 5.786408 0.000000 5 C 3.945611 3.445602 4.748483 1.346314 0.000000 6 C 3.728200 3.674448 4.100447 2.465397 1.473256 7 C 5.448630 5.594585 5.865494 2.439304 2.832786 8 C 5.610780 5.464882 6.314145 1.459430 2.437548 9 H 5.442126 4.782427 6.494683 1.088633 2.133790 10 H 3.747488 2.898155 4.672786 2.134025 1.091877 11 H 6.282759 6.566631 6.577487 3.443890 3.921908 12 H 6.540640 6.359001 7.305699 2.184470 3.391686 13 C 4.491882 4.772723 4.681705 2.869570 2.521391 14 C 4.788767 5.385996 4.594849 4.199929 3.760578 15 H 4.515691 5.231087 4.037185 4.891860 4.189974 16 C 3.572064 3.542250 3.634503 3.666784 2.445299 17 H 3.554336 3.200481 3.729448 4.036920 2.708384 18 H 3.985912 4.241415 3.651554 4.589941 3.455158 19 H 5.643107 6.333966 5.397761 4.862235 4.646039 6 7 8 9 10 6 C 0.000000 7 C 2.520343 0.000000 8 C 2.866945 1.347248 0.000000 9 H 3.467850 3.393834 2.185428 0.000000 10 H 2.188380 3.923865 3.445192 2.499370 0.000000 11 H 3.489108 1.089529 2.132054 4.307774 5.013040 12 H 3.952022 2.134649 1.088605 2.460181 4.308968 13 C 1.487301 1.473839 2.466563 3.954850 3.490321 14 C 2.484512 2.447570 3.670087 5.280253 4.628192 15 H 2.767880 3.456318 4.591082 5.966918 4.878632 16 C 1.342713 3.759834 4.196300 4.568911 2.652737 17 H 2.136729 4.643721 4.855276 4.763078 2.463045 18 H 2.140988 4.192396 4.891265 5.553762 3.732035 19 H 3.485118 2.712979 4.044207 5.913466 5.584906 11 12 13 14 15 11 H 0.000000 12 H 2.497780 0.000000 13 C 2.188078 3.469048 0.000000 14 C 2.655320 4.572994 1.342678 0.000000 15 H 3.734921 5.555962 2.139836 1.080466 0.000000 16 C 4.628899 5.276010 2.484896 2.957700 2.733948 17 H 5.583927 5.904990 3.486038 4.034519 3.748827 18 H 4.883974 5.965959 2.770390 2.735510 2.170586 19 H 2.468207 4.772141 2.136584 1.079577 1.800253 16 17 18 19 16 C 0.000000 17 H 1.080933 0.000000 18 H 1.080492 1.801303 0.000000 19 H 4.031985 5.110715 3.746262 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 16 0 2.624750 -0.214232 -0.608946 2 8 0 2.448596 -1.403994 0.121977 3 8 0 3.019268 1.112138 -0.356229 4 6 0 -1.960912 -1.816432 -0.034045 5 6 0 -0.949968 -1.281171 0.675918 6 6 0 -0.792727 0.175625 0.829225 7 6 0 -2.790654 0.380605 -0.693405 8 6 0 -2.935652 -0.958798 -0.700590 9 1 0 -2.088901 -2.892721 -0.135744 10 1 0 -0.204753 -1.903695 1.175232 11 1 0 -3.504720 1.036762 -1.190036 12 1 0 -3.771579 -1.446706 -1.198819 13 6 0 -1.650342 1.036276 -0.028585 14 6 0 -1.405719 2.342463 -0.220468 15 1 0 -0.570558 2.866736 0.221177 16 6 0 0.072252 0.676450 1.725809 17 1 0 0.692072 0.059796 2.361402 18 1 0 0.214496 1.733632 1.897844 19 1 0 -2.022637 2.978637 -0.837056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5092331 0.5582150 0.4766127 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 321.1303947002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999500 -0.027881 -0.000662 0.014899 Ang= -3.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141558346618E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9996 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 16 0.000044541 -0.000240120 0.000041873 2 8 0.000060644 -0.000115120 -0.000026093 3 8 -0.000137830 0.000374239 0.000016383 4 6 0.000266686 0.000063965 -0.000260183 5 6 -0.000478729 0.000114756 0.000380949 6 6 0.000238050 -0.000269149 -0.000114176 7 6 -0.000102483 0.000307078 0.000114036 8 6 0.000007536 -0.000413109 -0.000168954 9 1 -0.000044896 -0.000023411 -0.000022011 10 1 -0.000037357 0.000060645 0.000094331 11 1 0.000020487 0.000030587 0.000028136 12 1 0.000020385 -0.000038521 -0.000005758 13 6 0.000131257 0.000149898 -0.000084224 14 6 -0.000020736 0.000013603 -0.000035151 15 1 0.000005092 -0.000003849 0.000015136 16 6 0.000007531 -0.000092849 0.000012931 17 1 -0.000081526 0.000048389 0.000000263 18 1 0.000089639 0.000010463 0.000013384 19 1 0.000011709 0.000022505 -0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478729 RMS 0.000152450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454062 RMS 0.000088105 Search for a saddle point. Step number 43 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 32 33 34 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00029 0.00025 0.00053 0.00138 0.00158 Eigenvalues --- 0.00348 0.00684 0.00910 0.01291 0.01641 Eigenvalues --- 0.01820 0.01835 0.01928 0.02128 0.02245 Eigenvalues --- 0.02446 0.02629 0.03224 0.04581 0.04713 Eigenvalues --- 0.07978 0.08580 0.08657 0.10222 0.10807 Eigenvalues --- 0.10913 0.11138 0.11326 0.11561 0.11806 Eigenvalues --- 0.13879 0.14886 0.18047 0.26030 0.26776 Eigenvalues --- 0.26998 0.27037 0.27461 0.27790 0.27928 Eigenvalues --- 0.28417 0.33021 0.35928 0.39302 0.41923 Eigenvalues --- 0.46610 0.51558 0.52991 0.63840 0.76291 Eigenvalues --- 0.78271 Eigenvectors required to have negative eigenvalues: R3 R4 D12 D9 D35 1 -0.64293 0.34215 -0.24293 -0.24270 0.22991 D34 A9 A13 A14 A8 1 0.22557 -0.19367 -0.18981 0.16590 0.14377 RFO step: Lambda0=1.178133666D-04 Lambda=-5.07410728D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.04879868 RMS(Int)= 0.00719484 Iteration 2 RMS(Cart)= 0.00725682 RMS(Int)= 0.00025615 Iteration 3 RMS(Cart)= 0.00002877 RMS(Int)= 0.00025479 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65963 -0.00007 0.00000 -0.00082 -0.00067 2.65896 R2 2.65825 -0.00032 0.00000 -0.00129 -0.00118 2.65707 R3 6.51124 -0.00007 0.00000 0.27763 0.27763 6.78888 R4 7.74872 0.00008 0.00000 -0.00585 -0.00591 7.74281 R5 2.54416 0.00028 0.00000 0.00067 0.00056 2.54472 R6 2.75792 0.00004 0.00000 0.00012 0.00016 2.75809 R7 2.05722 -0.00002 0.00000 -0.00006 -0.00006 2.05716 R8 2.78405 0.00023 0.00000 0.00069 0.00042 2.78447 R9 2.06335 0.00011 0.00000 -0.00115 -0.00115 2.06220 R10 2.81059 0.00010 0.00000 -0.00014 -0.00021 2.81038 R11 2.53736 0.00004 0.00000 -0.00001 -0.00001 2.53735 R12 2.54593 -0.00045 0.00000 -0.00071 -0.00054 2.54539 R13 2.05891 -0.00002 0.00000 0.00005 0.00005 2.05896 R14 2.78515 -0.00010 0.00000 -0.00019 -0.00006 2.78509 R15 2.05717 -0.00002 0.00000 0.00004 0.00004 2.05721 R16 2.53729 -0.00002 0.00000 -0.00004 -0.00004 2.53726 R17 2.04178 0.00001 0.00000 0.00025 0.00025 2.04204 R18 2.04010 0.00000 0.00000 0.00006 0.00006 2.04017 R19 2.04267 0.00004 0.00000 0.00020 0.00020 2.04287 R20 2.04183 0.00000 0.00000 0.00007 0.00007 2.04191 A1 2.40222 0.00009 0.00000 0.00175 0.00145 2.40366 A2 1.74854 0.00002 0.00000 -0.03968 -0.03974 1.70880 A3 1.13278 0.00003 0.00000 0.01793 0.01776 1.15054 A4 2.10450 0.00005 0.00000 0.00049 0.00022 2.10472 A5 2.13012 -0.00003 0.00000 -0.00019 -0.00006 2.13006 A6 2.04856 -0.00001 0.00000 -0.00030 -0.00016 2.04840 A7 2.26750 0.00008 0.00000 0.03025 0.02985 2.29735 A8 1.51748 0.00008 0.00000 -0.05189 -0.05190 1.46558 A9 0.90206 -0.00001 0.00000 0.04121 0.04132 0.94337 A10 2.12722 -0.00022 0.00000 -0.00132 -0.00101 2.12621 A11 2.12583 0.00010 0.00000 -0.00104 -0.00175 2.12408 A12 2.03012 0.00011 0.00000 0.00233 0.00271 2.03283 A13 1.87023 -0.00016 0.00000 0.05212 0.05196 1.92219 A14 1.81023 0.00013 0.00000 -0.05100 -0.05052 1.75972 A15 1.05753 0.00005 0.00000 0.00031 0.00069 1.05822 A16 2.03828 -0.00004 0.00000 0.00029 0.00033 2.03861 A17 2.10258 -0.00005 0.00000 -0.00065 -0.00071 2.10187 A18 2.14212 0.00009 0.00000 0.00037 0.00039 2.14252 A19 2.12441 -0.00006 0.00000 0.00002 -0.00002 2.12439 A20 2.12699 0.00005 0.00000 -0.00037 -0.00029 2.12670 A21 2.03171 0.00001 0.00000 0.00034 0.00030 2.03202 A22 2.10588 0.00008 0.00000 0.00026 0.00026 2.10613 A23 2.04712 -0.00001 0.00000 -0.00010 -0.00010 2.04701 A24 2.13019 -0.00008 0.00000 -0.00015 -0.00015 2.13004 A25 2.03629 0.00007 0.00000 -0.00007 -0.00027 2.03602 A26 2.14160 0.00002 0.00000 -0.00007 0.00003 2.14163 A27 2.10514 -0.00008 0.00000 0.00010 0.00020 2.10535 A28 2.15850 0.00000 0.00000 -0.00006 -0.00006 2.15844 A29 2.15409 -0.00003 0.00000 -0.00010 -0.00010 2.15399 A30 1.97059 0.00002 0.00000 0.00016 0.00016 1.97074 A31 2.15225 -0.00005 0.00000 -0.00051 -0.00051 2.15174 A32 2.16045 0.00000 0.00000 -0.00009 -0.00009 2.16036 A33 1.97041 0.00004 0.00000 0.00061 0.00061 1.97102 D1 1.69702 0.00003 0.00000 0.00880 0.00873 1.70575 D2 -1.32889 -0.00004 0.00000 -0.02481 -0.02483 -1.35372 D3 1.62746 -0.00017 0.00000 -0.05862 -0.05940 1.56806 D4 -0.64430 0.00001 0.00000 -0.02147 -0.02147 -0.66578 D5 -2.86867 -0.00008 0.00000 -0.05089 -0.04982 -2.91850 D6 0.14765 -0.00006 0.00000 -0.04272 -0.04356 0.10410 D7 -2.01854 0.00000 0.00000 -0.04188 -0.04144 -2.05998 D8 2.16868 -0.00004 0.00000 -0.06830 -0.06842 2.10026 D9 -2.00846 0.00006 0.00000 0.05675 0.05736 -1.95110 D10 0.01633 0.00001 0.00000 -0.00013 -0.00016 0.01618 D11 -3.13212 -0.00002 0.00000 -0.00627 -0.00623 -3.13834 D12 1.13438 0.00003 0.00000 0.05687 0.05736 1.19174 D13 -3.12402 -0.00001 0.00000 -0.00001 -0.00015 -3.12417 D14 0.01072 -0.00004 0.00000 -0.00615 -0.00622 0.00450 D15 0.07884 0.00001 0.00000 -0.00019 -0.00009 0.07875 D16 -3.06564 0.00001 0.00000 0.00129 0.00129 -3.06435 D17 -3.06394 0.00004 0.00000 -0.00030 -0.00010 -3.06403 D18 0.07477 0.00003 0.00000 0.00118 0.00128 0.07605 D19 0.17497 0.00001 0.00000 0.02072 0.02107 0.19603 D20 2.19455 0.00003 0.00000 -0.00663 -0.00601 2.18854 D21 -0.96832 0.00004 0.00000 -0.00597 -0.00532 -0.97364 D22 -2.20479 -0.00004 0.00000 0.02569 0.02532 -2.17948 D23 -0.18521 -0.00001 0.00000 -0.00165 -0.00176 -0.18697 D24 2.93511 -0.00001 0.00000 -0.00099 -0.00108 2.93403 D25 0.94330 -0.00001 0.00000 0.03153 0.03110 0.97440 D26 2.96288 0.00001 0.00000 0.00418 0.00402 2.96691 D27 -0.19998 0.00002 0.00000 0.00484 0.00471 -0.19527 D28 2.30872 -0.00010 0.00000 0.03308 0.03320 2.34192 D29 -0.81442 -0.00010 0.00000 0.03551 0.03556 -0.77886 D30 0.25613 0.00004 0.00000 0.00368 0.00379 0.25992 D31 -2.86701 0.00004 0.00000 0.00611 0.00615 -2.86087 D32 -2.86367 0.00003 0.00000 0.00302 0.00310 -2.86057 D33 0.29638 0.00003 0.00000 0.00545 0.00546 0.30184 D34 -1.62151 0.00014 0.00000 -0.06358 -0.06332 -1.68484 D35 1.53381 0.00015 0.00000 -0.06413 -0.06388 1.46993 D36 0.01058 -0.00001 0.00000 0.00340 0.00326 0.01383 D37 -3.11728 0.00000 0.00000 0.00284 0.00270 -3.11458 D38 3.12959 -0.00001 0.00000 0.00410 0.00398 3.13358 D39 0.00173 0.00000 0.00000 0.00354 0.00343 0.00516 D40 3.13558 -0.00001 0.00000 0.00249 0.00243 3.13800 D41 -0.00298 0.00000 0.00000 0.00093 0.00098 -0.00201 D42 0.00739 -0.00001 0.00000 0.00237 0.00231 0.00970 D43 -3.13117 0.00000 0.00000 0.00082 0.00087 -3.13031 D44 -0.17629 -0.00002 0.00000 -0.00406 -0.00410 -0.18040 D45 2.94726 -0.00002 0.00000 -0.00644 -0.00642 2.94085 D46 2.97803 -0.00003 0.00000 -0.00417 -0.00421 2.97382 D47 -0.18160 -0.00003 0.00000 -0.00654 -0.00652 -0.18812 D48 0.00916 -0.00001 0.00000 -0.00086 -0.00083 0.00833 D49 -3.13696 0.00000 0.00000 -0.00109 -0.00106 -3.13802 D50 -3.11328 -0.00001 0.00000 0.00166 0.00163 -3.11164 D51 0.02379 0.00000 0.00000 0.00143 0.00140 0.02519 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.218999 0.001800 NO RMS Displacement 0.052727 0.001200 NO Predicted change in Energy= 2.987719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.723090 -0.700140 0.738013 2 8 0 -2.511706 0.186540 1.809899 3 8 0 -2.679896 -2.087121 0.511234 4 6 0 1.367546 2.109681 0.260749 5 6 0 0.867344 1.117823 1.021914 6 6 0 1.004303 -0.298821 0.640471 7 6 0 2.118566 0.547347 -1.455444 8 6 0 2.052893 1.810608 -0.992663 9 1 0 1.282373 3.156500 0.547059 10 1 0 0.349139 1.320954 1.960568 11 1 0 2.622846 0.305304 -2.390456 12 1 0 2.500593 2.645938 -1.528290 13 6 0 1.498871 -0.578474 -0.733911 14 6 0 1.376277 -1.781018 -1.318368 15 1 0 0.906792 -2.631795 -0.845655 16 6 0 0.713019 -1.271000 1.519611 17 1 0 0.359926 -1.077394 2.522850 18 1 0 0.816845 -2.325088 1.305922 19 1 0 1.733833 -1.997482 -2.313785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407062 0.000000 3 O 1.406063 2.623805 0.000000 4 C 4.985597 4.598580 5.835895 0.000000 5 C 4.034452 3.592519 4.807845 1.346609 0.000000 6 C 3.750204 3.737039 4.097321 2.465160 1.473478 7 C 5.459773 5.677330 5.816656 2.439311 2.833426 8 C 5.666490 5.597099 6.312946 1.459516 2.438031 9 H 5.563620 4.981010 6.572398 1.088603 2.133996 10 H 3.875313 3.081239 4.784412 2.132751 1.091270 11 H 6.275131 6.634811 6.500967 3.443899 3.922530 12 H 6.604486 6.505020 7.307460 2.184497 3.392075 13 C 4.472842 4.810504 4.613946 2.869281 2.521740 14 C 4.711880 5.364117 4.460233 4.198955 3.760214 15 H 4.406285 5.165376 3.873261 4.890605 4.189154 16 C 3.569822 3.550710 3.632458 3.666352 2.444993 17 H 3.582311 3.217468 3.782415 4.036068 2.707261 18 H 3.936257 4.200181 3.593794 4.589426 3.454974 19 H 5.555244 6.308671 5.241161 4.861191 4.645731 6 7 8 9 10 6 C 0.000000 7 C 2.520009 0.000000 8 C 2.866419 1.346962 0.000000 9 H 3.467750 3.393658 2.185376 0.000000 10 H 2.189878 3.924090 3.444432 2.497631 0.000000 11 H 3.488721 1.089555 2.131809 4.307572 5.013253 12 H 3.951457 2.134323 1.088627 2.460041 4.307722 13 C 1.487189 1.473807 2.466091 3.954464 3.491408 14 C 2.484416 2.447666 3.669287 5.278988 4.629111 15 H 2.767824 3.456470 4.590218 5.965322 4.879559 16 C 1.342708 3.759375 4.195603 4.568673 2.654256 17 H 2.136527 4.643213 4.854433 4.762407 2.463403 18 H 2.140963 4.191719 4.890326 5.553413 3.733756 19 H 3.485010 2.713102 4.043354 5.912002 5.585650 11 12 13 14 15 11 H 0.000000 12 H 2.497367 0.000000 13 C 2.188270 3.468619 0.000000 14 C 2.656322 4.572318 1.342658 0.000000 15 H 3.736015 5.555237 2.139900 1.080600 0.000000 16 C 4.628261 5.275179 2.485058 2.958742 2.735653 17 H 5.583300 5.904015 3.486059 4.035221 3.749940 18 H 4.883013 5.964802 2.770693 2.737860 2.175189 19 H 2.469625 4.771402 2.136537 1.079610 1.800487 16 17 18 19 16 C 0.000000 17 H 1.081039 0.000000 18 H 1.080530 1.801785 0.000000 19 H 4.032959 5.111479 3.748396 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 16 0 2.637496 -0.209472 -0.613398 2 8 0 2.516848 -1.421450 0.091142 3 8 0 2.989939 1.123481 -0.337655 4 6 0 -2.063773 -1.784541 -0.090529 5 6 0 -1.031963 -1.322328 0.640963 6 6 0 -0.804361 0.119948 0.838888 7 6 0 -2.779339 0.469964 -0.686692 8 6 0 -2.990262 -0.859483 -0.735567 9 1 0 -2.244530 -2.849461 -0.225920 10 1 0 -0.326755 -1.997500 1.128504 11 1 0 -3.457971 1.175594 -1.164892 12 1 0 -3.846683 -1.289806 -1.251778 13 6 0 -1.610897 1.047280 0.001460 14 6 0 -1.296381 2.343194 -0.154799 15 1 0 -0.436975 2.810652 0.304111 16 6 0 0.077376 0.549708 1.755790 17 1 0 0.662704 -0.116521 2.373994 18 1 0 0.268845 1.592856 1.962495 19 1 0 -1.875272 3.027038 -0.757129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5146958 0.5512439 0.4731579 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 320.6915484948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 -0.020265 0.000697 0.008011 Ang= -2.50 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) = -0.141253460368E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9996 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 16 0.000093545 0.000298000 0.000062371 2 8 0.000042076 -0.000015633 0.000025685 3 8 -0.000107198 -0.000277335 -0.000082020 4 6 0.000094825 -0.000110387 -0.000268679 5 6 0.000007204 0.000327494 0.000065420 6 6 -0.000016914 -0.000134502 0.000156664 7 6 -0.000038195 0.000025229 0.000025960 8 6 -0.000005982 -0.000060403 -0.000000872 9 1 -0.000002745 -0.000012190 -0.000010187 10 1 -0.000132231 -0.000158612 0.000098271 11 1 -0.000015544 0.000004585 0.000004290 12 1 0.000005144 -0.000014722 0.000001435 13 6 0.000059532 0.000162683 -0.000105619 14 6 0.000034281 0.000041567 0.000022776 15 1 -0.000009425 -0.000012404 0.000004126 16 6 -0.000026562 -0.000067708 -0.000006473 17 1 -0.000030153 -0.000006919 -0.000011033 18 1 0.000048397 0.000005526 0.000014070 19 1 -0.000000056 0.000005733 0.000003814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327494 RMS 0.000099167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282112 RMS 0.000055710 Search for a saddle point. Step number 44 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 41 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00031 0.00029 0.00046 0.00135 0.00153 Eigenvalues --- 0.00331 0.00688 0.00910 0.01290 0.01640 Eigenvalues --- 0.01820 0.01838 0.01929 0.02127 0.02234 Eigenvalues --- 0.02446 0.02631 0.03224 0.04569 0.04708 Eigenvalues --- 0.07893 0.08580 0.08657 0.10173 0.10802 Eigenvalues --- 0.10936 0.11137 0.11322 0.11562 0.11837 Eigenvalues --- 0.13888 0.14877 0.18045 0.26031 0.26777 Eigenvalues --- 0.26998 0.27037 0.27454 0.27790 0.27927 Eigenvalues --- 0.28416 0.33006 0.35939 0.39291 0.41945 Eigenvalues --- 0.46620 0.51513 0.53000 0.63847 0.76292 Eigenvalues --- 0.78268 Eigenvectors required to have negative eigenvalues: R3 R4 D12 D9 D35 1 -0.62937 0.35446 -0.24693 -0.24593 0.24129 D34 A13 A9 A14 A8 1 0.23730 -0.19613 -0.18034 0.17859 0.15808 RFO step: Lambda0=3.768937497D-05 Lambda=-2.06835658D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06519464 RMS(Int)= 0.00510761 Iteration 2 RMS(Cart)= 0.00523189 RMS(Int)= 0.00053026 Iteration 3 RMS(Cart)= 0.00001723 RMS(Int)= 0.00053006 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65896 0.00000 0.00000 0.00140 0.00165 2.66061 R2 2.65707 0.00028 0.00000 0.00220 0.00238 2.65946 R3 6.78888 -0.00008 0.00000 0.25752 0.25731 7.04619 R4 7.74281 0.00005 0.00000 -0.03305 -0.03294 7.70988 R5 2.54472 0.00012 0.00000 -0.00026 -0.00057 2.54416 R6 2.75809 -0.00005 0.00000 0.00000 0.00009 2.75818 R7 2.05716 -0.00001 0.00000 0.00007 0.00007 2.05723 R8 2.78447 0.00009 0.00000 -0.00087 -0.00145 2.78302 R9 2.06220 0.00012 0.00000 -0.00036 -0.00036 2.06184 R10 2.81038 0.00007 0.00000 0.00026 0.00011 2.81049 R11 2.53735 0.00005 0.00000 -0.00010 -0.00010 2.53725 R12 2.54539 -0.00014 0.00000 -0.00020 0.00022 2.54561 R13 2.05896 -0.00001 0.00000 0.00002 0.00002 2.05898 R14 2.78509 -0.00009 0.00000 0.00008 0.00043 2.78553 R15 2.05721 -0.00001 0.00000 -0.00007 -0.00007 2.05714 R16 2.53726 -0.00005 0.00000 -0.00012 -0.00012 2.53713 R17 2.04204 0.00002 0.00000 0.00049 0.00049 2.04253 R18 2.04017 0.00000 0.00000 0.00004 0.00004 2.04021 R19 2.04287 0.00000 0.00000 0.00019 0.00019 2.04305 R20 2.04191 0.00000 0.00000 0.00015 0.00015 2.04206 A1 2.40366 0.00005 0.00000 -0.00350 -0.00460 2.39907 A2 1.70880 -0.00003 0.00000 -0.03178 -0.03259 1.67621 A3 1.15054 -0.00004 0.00000 0.01058 0.01011 1.16065 A4 2.10472 0.00008 0.00000 0.00043 -0.00031 2.10442 A5 2.13006 -0.00004 0.00000 0.00015 0.00052 2.13058 A6 2.04840 -0.00004 0.00000 -0.00058 -0.00021 2.04819 A7 2.29735 0.00003 0.00000 0.05475 0.05402 2.35138 A8 1.46558 0.00002 0.00000 -0.07601 -0.07581 1.38977 A9 0.94337 -0.00010 0.00000 0.03812 0.03841 0.98178 A10 2.12621 -0.00008 0.00000 0.00030 0.00131 2.12752 A11 2.12408 0.00018 0.00000 0.00247 0.00118 2.12525 A12 2.03283 -0.00010 0.00000 -0.00276 -0.00248 2.03035 A13 1.92219 0.00000 0.00000 0.07075 0.07020 1.99239 A14 1.75972 0.00004 0.00000 -0.06427 -0.06312 1.69659 A15 1.05822 0.00001 0.00000 -0.00244 -0.00189 1.05633 A16 2.03861 -0.00010 0.00000 -0.00101 -0.00115 2.03746 A17 2.10187 0.00008 0.00000 0.00173 0.00175 2.10362 A18 2.14252 0.00001 0.00000 -0.00070 -0.00059 2.14192 A19 2.12439 0.00000 0.00000 0.00056 0.00045 2.12484 A20 2.12670 0.00000 0.00000 -0.00045 -0.00022 2.12649 A21 2.03202 0.00000 0.00000 -0.00013 -0.00024 2.03177 A22 2.10613 -0.00001 0.00000 -0.00052 -0.00054 2.10559 A23 2.04701 0.00001 0.00000 0.00005 0.00006 2.04707 A24 2.13004 -0.00001 0.00000 0.00047 0.00048 2.13052 A25 2.03602 0.00011 0.00000 0.00059 0.00019 2.03621 A26 2.14163 -0.00005 0.00000 -0.00057 -0.00037 2.14126 A27 2.10535 -0.00006 0.00000 -0.00003 0.00018 2.10552 A28 2.15844 0.00001 0.00000 0.00016 0.00016 2.15860 A29 2.15399 -0.00001 0.00000 0.00033 0.00033 2.15432 A30 1.97074 0.00000 0.00000 -0.00049 -0.00049 1.97025 A31 2.15174 0.00001 0.00000 0.00002 0.00002 2.15176 A32 2.16036 -0.00001 0.00000 -0.00007 -0.00007 2.16029 A33 1.97102 0.00000 0.00000 0.00005 0.00005 1.97107 D1 1.70575 0.00005 0.00000 0.01200 0.01123 1.71698 D2 -1.35372 -0.00004 0.00000 -0.00756 -0.00789 -1.36161 D3 1.56806 -0.00012 0.00000 -0.10105 -0.10255 1.46551 D4 -0.66578 -0.00004 0.00000 -0.05270 -0.05185 -0.71763 D5 -2.91850 0.00005 0.00000 -0.09864 -0.09688 -3.01537 D6 0.10410 -0.00009 0.00000 -0.07297 -0.07458 0.02951 D7 -2.05998 0.00000 0.00000 -0.06889 -0.06815 -2.12812 D8 2.10026 0.00001 0.00000 -0.10329 -0.10367 1.99659 D9 -1.95110 0.00003 0.00000 0.07004 0.07139 -1.87971 D10 0.01618 0.00000 0.00000 -0.00143 -0.00151 0.01467 D11 -3.13834 0.00002 0.00000 -0.00086 -0.00079 -3.13914 D12 1.19174 0.00002 0.00000 0.07079 0.07192 1.26367 D13 -3.12417 -0.00001 0.00000 -0.00067 -0.00098 -3.12515 D14 0.00450 0.00001 0.00000 -0.00011 -0.00026 0.00424 D15 0.07875 0.00001 0.00000 0.00194 0.00219 0.08094 D16 -3.06435 0.00000 0.00000 0.00162 0.00163 -3.06272 D17 -3.06403 0.00002 0.00000 0.00121 0.00168 -3.06235 D18 0.07605 0.00001 0.00000 0.00090 0.00113 0.07718 D19 0.19603 0.00004 0.00000 0.04179 0.04260 0.23864 D20 2.18854 0.00003 0.00000 0.00940 0.01059 2.19913 D21 -0.97364 0.00003 0.00000 0.01025 0.01148 -0.96216 D22 -2.17948 0.00003 0.00000 0.03148 0.03088 -2.14859 D23 -0.18697 0.00001 0.00000 -0.00091 -0.00113 -0.18810 D24 2.93403 0.00001 0.00000 -0.00006 -0.00024 2.93379 D25 0.97440 0.00000 0.00000 0.03091 0.03018 1.00458 D26 2.96691 -0.00001 0.00000 -0.00148 -0.00183 2.96508 D27 -0.19527 -0.00001 0.00000 -0.00063 -0.00095 -0.19622 D28 2.34192 -0.00002 0.00000 0.04513 0.04528 2.38719 D29 -0.77886 -0.00003 0.00000 0.04570 0.04572 -0.73315 D30 0.25992 0.00000 0.00000 0.00288 0.00310 0.26301 D31 -2.86087 0.00000 0.00000 0.00345 0.00354 -2.85733 D32 -2.86057 0.00001 0.00000 0.00198 0.00216 -2.85841 D33 0.30184 0.00000 0.00000 0.00255 0.00260 0.30444 D34 -1.68484 0.00005 0.00000 -0.08540 -0.08483 -1.76966 D35 1.46993 0.00006 0.00000 -0.08517 -0.08460 1.38533 D36 0.01383 0.00000 0.00000 0.00161 0.00131 0.01514 D37 -3.11458 0.00002 0.00000 0.00184 0.00154 -3.11305 D38 3.13358 0.00000 0.00000 0.00251 0.00224 3.13582 D39 0.00516 0.00001 0.00000 0.00274 0.00247 0.00763 D40 3.13800 -0.00002 0.00000 -0.00073 -0.00089 3.13712 D41 -0.00201 0.00000 0.00000 -0.00040 -0.00030 -0.00231 D42 0.00970 -0.00001 0.00000 0.00016 0.00004 0.00974 D43 -3.13031 0.00000 0.00000 0.00049 0.00062 -3.12969 D44 -0.18040 -0.00001 0.00000 -0.00260 -0.00273 -0.18313 D45 2.94085 0.00000 0.00000 -0.00316 -0.00317 2.93768 D46 2.97382 0.00000 0.00000 -0.00176 -0.00186 2.97196 D47 -0.18812 0.00000 0.00000 -0.00233 -0.00230 -0.19042 D48 0.00833 0.00001 0.00000 0.00106 0.00112 0.00946 D49 -3.13802 0.00000 0.00000 -0.00014 -0.00008 -3.13810 D50 -3.11164 0.00000 0.00000 0.00165 0.00158 -3.11006 D51 0.02519 0.00000 0.00000 0.00044 0.00038 0.02557 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.331335 0.001800 NO RMS Displacement 0.067808 0.001200 NO Predicted change in Energy= 9.868772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.708731 -0.802085 0.707894 2 8 0 -2.549257 0.011205 1.846056 3 8 0 -2.598709 -2.167577 0.385579 4 6 0 1.420999 2.132330 0.259067 5 6 0 0.903833 1.156574 1.029123 6 6 0 1.000037 -0.264275 0.653871 7 6 0 2.115125 0.544066 -1.456951 8 6 0 2.087289 1.810632 -0.999066 9 1 0 1.364725 3.182306 0.541070 10 1 0 0.399866 1.375090 1.971844 11 1 0 2.603699 0.284441 -2.395588 12 1 0 2.551791 2.631873 -1.542050 13 6 0 1.471707 -0.561762 -0.724871 14 6 0 1.308395 -1.762041 -1.303850 15 1 0 0.818879 -2.597521 -0.823632 16 6 0 0.693543 -1.225827 1.539426 17 1 0 0.354907 -1.020026 2.545325 18 1 0 0.769736 -2.282965 1.328781 19 1 0 1.648635 -1.992077 -2.302310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407937 0.000000 3 O 1.407323 2.623457 0.000000 4 C 5.085952 4.772907 5.887551 0.000000 5 C 4.121911 3.728684 4.871542 1.346309 0.000000 6 C 3.747949 3.754289 4.079891 2.465116 1.472712 7 C 5.456030 5.740232 5.741790 2.439080 2.832483 8 C 5.722046 5.729766 6.300949 1.459565 2.437604 9 H 5.700548 5.203665 6.659897 1.088642 2.134059 10 H 4.000129 3.251666 4.904913 2.133010 1.091079 11 H 6.247724 6.679757 6.388453 3.443931 3.921582 12 H 6.672886 6.660920 7.299186 2.184549 3.391638 13 C 4.425679 4.806882 4.514424 2.868595 2.520249 14 C 4.594119 5.286567 4.275990 4.197799 3.758290 15 H 4.244195 5.027626 3.650609 4.889404 4.187260 16 C 3.527956 3.484253 3.613471 3.666842 2.445498 17 H 3.579040 3.160156 3.834738 4.037435 2.708832 18 H 3.831219 4.067739 3.499909 4.589473 3.455170 19 H 5.428079 6.232525 5.029461 4.860371 4.644048 6 7 8 9 10 6 C 0.000000 7 C 2.520398 0.000000 8 C 2.866977 1.347080 0.000000 9 H 3.467656 3.393449 2.185315 0.000000 10 H 2.187412 3.922926 3.444328 2.498819 0.000000 11 H 3.488842 1.089563 2.132185 4.307741 5.012071 12 H 3.951921 2.134679 1.088591 2.459978 4.307869 13 C 1.487247 1.474036 2.466248 3.953745 3.488912 14 C 2.484162 2.447935 3.669273 5.277638 4.625709 15 H 2.767647 3.457009 4.590365 5.963787 4.875642 16 C 1.342657 3.759215 4.196016 4.569336 2.652922 17 H 2.136574 4.643594 4.855561 4.764070 2.463226 18 H 2.140946 4.190761 4.890026 5.553709 3.732519 19 H 3.484966 2.713719 4.043694 5.910977 5.582618 11 12 13 14 15 11 H 0.000000 12 H 2.498331 0.000000 13 C 2.188323 3.468958 0.000000 14 C 2.656651 4.572664 1.342593 0.000000 15 H 3.736620 5.555688 2.140152 1.080861 0.000000 16 C 4.627520 5.275455 2.484666 2.958004 2.735196 17 H 5.583128 5.905023 3.485890 4.034336 3.748816 18 H 4.881180 5.964312 2.769980 2.737199 2.175831 19 H 2.470503 4.772274 2.136684 1.079630 1.800429 16 17 18 19 16 C 0.000000 17 H 1.081138 0.000000 18 H 1.080610 1.801964 0.000000 19 H 4.032155 5.110594 3.747252 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 16 0 2.638990 -0.205329 -0.622526 2 8 0 2.564853 -1.429760 0.068530 3 8 0 2.948918 1.135172 -0.326620 4 6 0 -2.192445 -1.729509 -0.174178 5 6 0 -1.129358 -1.373498 0.571242 6 6 0 -0.803872 0.037700 0.838556 7 6 0 -2.758036 0.594334 -0.652688 8 6 0 -3.058627 -0.713989 -0.764752 9 1 0 -2.444337 -2.771980 -0.361114 10 1 0 -0.467814 -2.116119 1.019937 11 1 0 -3.389526 1.367110 -1.089935 12 1 0 -3.944776 -1.060190 -1.293822 13 6 0 -1.548898 1.056783 0.052231 14 6 0 -1.146037 2.333750 -0.045831 15 1 0 -0.253128 2.718490 0.426345 16 6 0 0.108107 0.362911 1.768750 17 1 0 0.651090 -0.370032 2.349116 18 1 0 0.368437 1.379882 2.025102 19 1 0 -1.678959 3.083928 -0.610480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5364052 0.5474703 0.4720333 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 320.7286575667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999499 -0.029502 -0.000829 0.011427 Ang= -3.63 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) = -0.141092614800E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9996 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 16 0.000291233 -0.000201586 0.000537933 2 8 -0.000150434 -0.000375920 -0.000600763 3 8 -0.000128100 0.000596675 0.000072306 4 6 0.000304903 0.000149163 -0.000449471 5 6 -0.000475938 0.000385140 0.000652788 6 6 0.000141735 -0.000562878 -0.000295782 7 6 -0.000124010 0.000048179 0.000123759 8 6 -0.000065516 -0.000215527 -0.000086274 9 1 0.000008751 -0.000039224 0.000002442 10 1 -0.000010371 0.000048201 0.000148595 11 1 0.000009359 0.000032474 0.000029142 12 1 0.000018284 -0.000046436 -0.000002054 13 6 0.000194507 0.000182104 -0.000196591 14 6 0.000001547 0.000020573 -0.000033444 15 1 -0.000005793 -0.000002314 0.000005364 16 6 -0.000020479 -0.000056984 0.000079429 17 1 -0.000051451 0.000017430 0.000004835 18 1 0.000053759 0.000004743 0.000005748 19 1 0.000008016 0.000016185 0.000002038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652788 RMS 0.000233557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604853 RMS 0.000126272 Search for a saddle point. Step number 45 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00031 0.00024 0.00050 0.00138 0.00153 Eigenvalues --- 0.00322 0.00693 0.00911 0.01289 0.01638 Eigenvalues --- 0.01820 0.01838 0.01930 0.02127 0.02235 Eigenvalues --- 0.02445 0.02633 0.03224 0.04560 0.04705 Eigenvalues --- 0.07737 0.08580 0.08655 0.10014 0.10791 Eigenvalues --- 0.10950 0.11135 0.11315 0.11562 0.11859 Eigenvalues --- 0.13875 0.14864 0.18042 0.26026 0.26777 Eigenvalues --- 0.26998 0.27037 0.27440 0.27790 0.27926 Eigenvalues --- 0.28415 0.32933 0.35943 0.39282 0.41886 Eigenvalues --- 0.46596 0.51428 0.53009 0.63851 0.76290 Eigenvalues --- 0.78263 Eigenvectors required to have negative eigenvalues: R3 R4 D12 D9 D35 1 -0.68499 0.29615 -0.24533 -0.24454 0.22030 D34 A9 A13 A14 A8 1 0.21601 -0.18302 -0.18022 0.16667 0.13648 RFO step: Lambda0=8.349792170D-07 Lambda=-1.34522205D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01252112 RMS(Int)= 0.00007420 Iteration 2 RMS(Cart)= 0.00007900 RMS(Int)= 0.00001708 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66061 -0.00060 0.00000 -0.00304 -0.00303 2.65759 R2 2.65946 -0.00049 0.00000 -0.00230 -0.00228 2.65718 R3 7.04619 0.00001 0.00000 0.09347 0.09347 7.13966 R4 7.70988 -0.00006 0.00000 0.05321 0.05320 7.76308 R5 2.54416 0.00041 0.00000 0.00110 0.00110 2.54526 R6 2.75818 0.00000 0.00000 -0.00039 -0.00039 2.75779 R7 2.05723 -0.00004 0.00000 -0.00007 -0.00007 2.05717 R8 2.78302 0.00049 0.00000 0.00234 0.00233 2.78535 R9 2.06184 0.00014 0.00000 -0.00030 -0.00030 2.06154 R10 2.81049 0.00015 0.00000 0.00015 0.00015 2.81064 R11 2.53725 0.00009 0.00000 0.00009 0.00009 2.53734 R12 2.54561 -0.00023 0.00000 -0.00059 -0.00059 2.54502 R13 2.05898 -0.00003 0.00000 0.00001 0.00001 2.05899 R14 2.78553 -0.00019 0.00000 -0.00080 -0.00080 2.78473 R15 2.05714 -0.00003 0.00000 0.00003 0.00003 2.05717 R16 2.53713 -0.00002 0.00000 0.00011 0.00011 2.53725 R17 2.04253 0.00001 0.00000 -0.00002 -0.00002 2.04252 R18 2.04021 0.00000 0.00000 0.00004 0.00004 2.04024 R19 2.04305 0.00002 0.00000 -0.00004 -0.00004 2.04302 R20 2.04206 0.00000 0.00000 -0.00004 -0.00004 2.04202 A1 2.39907 0.00021 0.00000 0.00615 0.00611 2.40518 A2 1.67621 0.00009 0.00000 -0.01591 -0.01583 1.66038 A3 1.16065 0.00004 0.00000 0.00224 0.00232 1.16297 A4 2.10442 0.00000 0.00000 0.00112 0.00112 2.10554 A5 2.13058 -0.00001 0.00000 -0.00092 -0.00092 2.12965 A6 2.04819 0.00001 0.00000 -0.00020 -0.00020 2.04799 A7 2.35138 0.00005 0.00000 -0.00988 -0.00989 2.34149 A8 1.38977 0.00002 0.00000 0.00499 0.00497 1.39474 A9 0.98178 0.00007 0.00000 0.00832 0.00837 0.99015 A10 2.12752 -0.00022 0.00000 -0.00188 -0.00188 2.12563 A11 2.12525 0.00009 0.00000 -0.00063 -0.00060 2.12465 A12 2.03035 0.00012 0.00000 0.00247 0.00243 2.03278 A13 1.99239 -0.00019 0.00000 -0.00480 -0.00481 1.98758 A14 1.69659 0.00018 0.00000 0.00204 0.00205 1.69865 A15 1.05633 0.00002 0.00000 0.00225 0.00225 1.05857 A16 2.03746 -0.00005 0.00000 0.00067 0.00067 2.03814 A17 2.10362 -0.00007 0.00000 -0.00169 -0.00168 2.10194 A18 2.14192 0.00012 0.00000 0.00102 0.00101 2.14294 A19 2.12484 -0.00008 0.00000 -0.00053 -0.00052 2.12432 A20 2.12649 0.00010 0.00000 -0.00004 -0.00004 2.12644 A21 2.03177 -0.00002 0.00000 0.00057 0.00057 2.03235 A22 2.10559 0.00010 0.00000 0.00040 0.00040 2.10599 A23 2.04707 -0.00001 0.00000 0.00014 0.00014 2.04721 A24 2.13052 -0.00009 0.00000 -0.00054 -0.00054 2.12998 A25 2.03621 0.00006 0.00000 0.00071 0.00071 2.03692 A26 2.14126 0.00003 0.00000 -0.00019 -0.00019 2.14107 A27 2.10552 -0.00009 0.00000 -0.00055 -0.00055 2.10497 A28 2.15860 0.00001 0.00000 0.00000 0.00000 2.15860 A29 2.15432 -0.00002 0.00000 -0.00033 -0.00033 2.15399 A30 1.97025 0.00001 0.00000 0.00033 0.00033 1.97058 A31 2.15176 -0.00001 0.00000 -0.00008 -0.00008 2.15168 A32 2.16029 -0.00001 0.00000 -0.00022 -0.00022 2.16007 A33 1.97107 0.00002 0.00000 0.00030 0.00030 1.97137 D1 1.71698 0.00008 0.00000 0.01434 0.01440 1.73138 D2 -1.36161 -0.00012 0.00000 -0.02744 -0.02745 -1.38906 D3 1.46551 -0.00016 0.00000 0.00766 0.00769 1.47320 D4 -0.71763 0.00012 0.00000 0.00971 0.00976 -0.70787 D5 -3.01537 0.00002 0.00000 0.01835 0.01831 -2.99707 D6 0.02951 -0.00006 0.00000 0.00201 0.00198 0.03150 D7 -2.12812 -0.00003 0.00000 0.00209 0.00208 -2.12605 D8 1.99659 -0.00006 0.00000 0.00262 0.00261 1.99920 D9 -1.87971 0.00018 0.00000 0.00334 0.00334 -1.87637 D10 0.01467 0.00000 0.00000 -0.00020 -0.00020 0.01447 D11 -3.13914 -0.00002 0.00000 -0.00488 -0.00487 3.13918 D12 1.26367 0.00016 0.00000 0.00375 0.00375 1.26742 D13 -3.12515 -0.00002 0.00000 0.00021 0.00021 -3.12494 D14 0.00424 -0.00004 0.00000 -0.00447 -0.00446 -0.00023 D15 0.08094 0.00003 0.00000 -0.00281 -0.00281 0.07814 D16 -3.06272 0.00001 0.00000 -0.00100 -0.00100 -3.06372 D17 -3.06235 0.00005 0.00000 -0.00320 -0.00320 -3.06555 D18 0.07718 0.00003 0.00000 -0.00139 -0.00139 0.07579 D19 0.23864 -0.00007 0.00000 -0.00535 -0.00536 0.23328 D20 2.19913 -0.00001 0.00000 -0.00569 -0.00570 2.19343 D21 -0.96216 0.00000 0.00000 -0.00539 -0.00540 -0.96757 D22 -2.14859 -0.00007 0.00000 0.00411 0.00411 -2.14449 D23 -0.18810 -0.00001 0.00000 0.00377 0.00376 -0.18433 D24 2.93379 0.00001 0.00000 0.00406 0.00406 2.93785 D25 1.00458 -0.00005 0.00000 0.00857 0.00857 1.01315 D26 2.96508 0.00001 0.00000 0.00822 0.00822 2.97330 D27 -0.19622 0.00003 0.00000 0.00852 0.00852 -0.18770 D28 2.38719 -0.00009 0.00000 -0.00833 -0.00834 2.37885 D29 -0.73315 -0.00009 0.00000 -0.00667 -0.00668 -0.73983 D30 0.26301 0.00004 0.00000 -0.00421 -0.00420 0.25881 D31 -2.85733 0.00004 0.00000 -0.00254 -0.00254 -2.85987 D32 -2.85841 0.00002 0.00000 -0.00447 -0.00448 -2.86288 D33 0.30444 0.00002 0.00000 -0.00281 -0.00281 0.30163 D34 -1.76966 0.00015 0.00000 0.00679 0.00680 -1.76286 D35 1.38533 0.00015 0.00000 0.00666 0.00667 1.39200 D36 0.01514 -0.00004 0.00000 0.00266 0.00265 0.01779 D37 -3.11305 -0.00004 0.00000 0.00252 0.00252 -3.11053 D38 3.13582 -0.00003 0.00000 0.00296 0.00296 3.13878 D39 0.00763 -0.00002 0.00000 0.00283 0.00283 0.01046 D40 3.13712 -0.00002 0.00000 0.00259 0.00259 3.13970 D41 -0.00231 0.00000 0.00000 0.00069 0.00069 -0.00162 D42 0.00974 -0.00002 0.00000 0.00196 0.00196 0.01170 D43 -3.12969 0.00000 0.00000 0.00006 0.00006 -3.12963 D44 -0.18313 -0.00003 0.00000 0.00160 0.00160 -0.18153 D45 2.93768 -0.00003 0.00000 -0.00002 -0.00003 2.93765 D46 2.97196 -0.00003 0.00000 0.00101 0.00101 2.97297 D47 -0.19042 -0.00003 0.00000 -0.00061 -0.00062 -0.19104 D48 0.00946 0.00000 0.00000 -0.00112 -0.00112 0.00834 D49 -3.13810 0.00000 0.00000 -0.00082 -0.00082 -3.13892 D50 -3.11006 0.00000 0.00000 0.00059 0.00059 -3.10947 D51 0.02557 0.00000 0.00000 0.00089 0.00089 0.02646 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.089269 0.001800 NO RMS Displacement 0.012557 0.001200 NO Predicted change in Energy=-6.404266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.730929 -0.801762 0.709955 2 8 0 -2.596496 0.014260 1.847415 3 8 0 -2.624086 -2.166423 0.388320 4 6 0 1.424824 2.131745 0.258788 5 6 0 0.911618 1.155542 1.031943 6 6 0 1.008167 -0.265855 0.654030 7 6 0 2.115913 0.545300 -1.459891 8 6 0 2.085649 1.811614 -1.002385 9 1 0 1.369070 3.181474 0.541672 10 1 0 0.416040 1.374352 1.978851 11 1 0 2.602865 0.287369 -2.399845 12 1 0 2.545949 2.633778 -1.547576 13 6 0 1.478492 -0.561943 -0.725559 14 6 0 1.317270 -1.762702 -1.304269 15 1 0 0.831526 -2.599694 -0.822873 16 6 0 0.702211 -1.227400 1.539850 17 1 0 0.362124 -1.021460 2.545208 18 1 0 0.780303 -2.284472 1.329678 19 1 0 1.655963 -1.991361 -2.303591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406335 0.000000 3 O 1.406117 2.623947 0.000000 4 C 5.106790 4.814405 5.906327 0.000000 5 C 4.147634 3.778146 4.893967 1.346893 0.000000 6 C 3.777719 3.807391 4.108044 2.465422 1.473944 7 C 5.478567 5.781615 5.765147 2.438907 2.834071 8 C 5.741191 5.768390 6.319845 1.459360 2.438703 9 H 5.718783 5.240413 6.675988 1.088606 2.134017 10 H 4.031003 3.307945 4.930441 2.133051 1.090922 11 H 6.269484 6.719163 6.412174 3.443520 3.923163 12 H 6.689157 6.695713 7.315660 2.184470 3.392659 13 C 4.453924 4.853631 4.543812 2.868410 2.521888 14 C 4.622599 5.329941 4.308380 4.197789 3.760132 15 H 4.274717 5.070949 3.687271 4.889632 4.189100 16 C 3.557575 3.538048 3.643081 3.667034 2.445451 17 H 3.603248 3.211396 3.857533 4.037294 2.707628 18 H 3.861508 4.117644 3.534114 4.589682 3.455371 19 H 5.453571 6.271903 5.059234 4.859961 4.645734 6 7 8 9 10 6 C 0.000000 7 C 2.520661 0.000000 8 C 2.867151 1.346766 0.000000 9 H 3.467990 3.393147 2.184975 0.000000 10 H 2.189988 3.924518 3.444788 2.497887 0.000000 11 H 3.489307 1.089570 2.131602 4.307043 5.013653 12 H 3.952178 2.134095 1.088605 2.459669 4.307940 13 C 1.487326 1.473613 2.465573 3.953609 3.491687 14 C 2.484156 2.447227 3.668416 5.277789 4.629493 15 H 2.767535 3.456360 4.589628 5.964297 4.880095 16 C 1.342704 3.760247 4.196721 4.569379 2.654002 17 H 2.136554 4.644494 4.856157 4.763691 2.462434 18 H 2.140849 4.192034 4.890845 5.553752 3.733779 19 H 3.484901 2.712570 4.042325 5.910673 5.586121 11 12 13 14 15 11 H 0.000000 12 H 2.497046 0.000000 13 C 2.188328 3.468113 0.000000 14 C 2.656281 4.571421 1.342654 0.000000 15 H 3.736256 5.554607 2.140201 1.080853 0.000000 16 C 4.629060 5.276387 2.485462 2.958692 2.735393 17 H 5.584577 5.905991 3.486452 4.034875 3.749017 18 H 4.883178 5.965339 2.771023 2.738293 2.176112 19 H 2.469514 4.770277 2.136567 1.079650 1.800636 16 17 18 19 16 C 0.000000 17 H 1.081118 0.000000 18 H 1.080589 1.802106 0.000000 19 H 4.033028 5.111319 3.748778 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 16 0 2.655692 -0.201151 -0.617562 2 8 0 2.604307 -1.429668 0.064994 3 8 0 2.962034 1.140063 -0.326936 4 6 0 -2.194572 -1.735655 -0.170865 5 6 0 -1.137929 -1.373068 0.581569 6 6 0 -0.819835 0.042237 0.842792 7 6 0 -2.766216 0.583311 -0.664715 8 6 0 -3.059256 -0.726627 -0.774118 9 1 0 -2.441825 -2.779938 -0.353632 10 1 0 -0.481270 -2.112166 1.042701 11 1 0 -3.398687 1.350843 -1.109730 12 1 0 -3.939481 -1.078768 -1.309153 13 6 0 -1.565476 1.054351 0.047943 14 6 0 -1.168737 2.333132 -0.052250 15 1 0 -0.281428 2.724545 0.424952 16 6 0 0.087036 0.374540 1.775538 17 1 0 0.631720 -0.354157 2.359605 18 1 0 0.340963 1.393551 2.030115 19 1 0 -1.701884 3.078015 -0.623693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5300680 0.5411918 0.4675314 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 320.1699388559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001703 0.001193 -0.001689 Ang= 0.31 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) = -0.141107595741E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9996 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 16 0.000061890 -0.000025068 -0.000340265 2 8 0.000050030 0.000284657 0.000410548 3 8 -0.000031502 -0.000254611 -0.000076051 4 6 -0.000122207 -0.000205685 0.000058448 5 6 0.000266627 0.000140443 -0.000208729 6 6 -0.000066642 0.000211025 0.000147888 7 6 0.000011305 -0.000094099 -0.000021245 8 6 0.000007999 0.000108207 0.000053065 9 1 0.000020464 0.000010014 0.000008165 10 1 -0.000121046 -0.000126126 -0.000012253 11 1 -0.000022593 -0.000023758 -0.000016760 12 1 -0.000007579 0.000019679 0.000003949 13 6 -0.000069509 -0.000003227 0.000021640 14 6 0.000032157 0.000000234 0.000043496 15 1 0.000006003 0.000001494 -0.000010259 16 6 -0.000024312 -0.000013515 -0.000059511 17 1 0.000029853 -0.000026569 -0.000009638 18 1 -0.000011437 0.000005793 0.000005972 19 1 -0.000009501 -0.000008886 0.000001540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410548 RMS 0.000117107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448231 RMS 0.000065962 Search for a saddle point. Step number 46 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00034 0.00000 0.00060 0.00149 0.00160 Eigenvalues --- 0.00320 0.00700 0.00911 0.01291 0.01640 Eigenvalues --- 0.01820 0.01842 0.01930 0.02127 0.02229 Eigenvalues --- 0.02446 0.02636 0.03224 0.04545 0.04701 Eigenvalues --- 0.07757 0.08580 0.08656 0.10057 0.10793 Eigenvalues --- 0.10952 0.11136 0.11316 0.11562 0.11865 Eigenvalues --- 0.13879 0.14869 0.18042 0.26033 0.26777 Eigenvalues --- 0.26998 0.27037 0.27443 0.27790 0.27927 Eigenvalues --- 0.28415 0.32988 0.35949 0.39277 0.41938 Eigenvalues --- 0.46608 0.51452 0.53013 0.63853 0.76291 Eigenvalues --- 0.78264 Eigenvectors required to have negative eigenvalues: R3 D12 D9 D34 D35 1 -0.76515 -0.20593 -0.20549 0.19951 0.19877 D8 D3 A13 A8 A14 1 0.17782 0.17307 -0.16532 0.15691 0.14531 RFO step: Lambda0=1.425512896D-07 Lambda=-2.35085870D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.06075921 RMS(Int)= 0.00675646 Iteration 2 RMS(Cart)= 0.00731363 RMS(Int)= 0.00048529 Iteration 3 RMS(Cart)= 0.00004201 RMS(Int)= 0.00048379 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65759 0.00045 0.00000 0.00426 0.00482 2.66241 R2 2.65718 0.00022 0.00000 -0.00068 -0.00043 2.65675 R3 7.13966 -0.00007 0.00000 0.06280 0.06293 7.20259 R4 7.76308 0.00001 0.00000 0.26976 0.26945 8.03252 R5 2.54526 -0.00019 0.00000 -0.00093 -0.00087 2.54439 R6 2.75779 -0.00002 0.00000 -0.00072 -0.00066 2.75713 R7 2.05717 0.00001 0.00000 0.00017 0.00017 2.05734 R8 2.78535 -0.00013 0.00000 -0.00207 -0.00228 2.78307 R9 2.06154 0.00002 0.00000 0.00086 0.00086 2.06240 R10 2.81064 -0.00007 0.00000 0.00054 0.00049 2.81113 R11 2.53734 -0.00002 0.00000 0.00025 0.00025 2.53759 R12 2.54502 0.00009 0.00000 -0.00056 -0.00056 2.54446 R13 2.05899 0.00001 0.00000 0.00021 0.00021 2.05920 R14 2.78473 -0.00003 0.00000 -0.00001 -0.00007 2.78465 R15 2.05717 0.00001 0.00000 0.00004 0.00004 2.05721 R16 2.53725 -0.00001 0.00000 0.00017 0.00017 2.53742 R17 2.04252 -0.00001 0.00000 -0.00027 -0.00027 2.04225 R18 2.04024 0.00000 0.00000 0.00010 0.00010 2.04035 R19 2.04302 -0.00002 0.00000 0.00017 0.00017 2.04318 R20 2.04202 -0.00001 0.00000 -0.00037 -0.00037 2.04165 A1 2.40518 -0.00002 0.00000 -0.00085 -0.00019 2.40499 A2 1.66038 -0.00008 0.00000 -0.00380 -0.00425 1.65613 A3 1.16297 -0.00006 0.00000 -0.04877 -0.04983 1.11314 A4 2.10554 0.00004 0.00000 -0.00029 -0.00020 2.10534 A5 2.12965 -0.00002 0.00000 0.00036 0.00032 2.12997 A6 2.04799 -0.00003 0.00000 -0.00008 -0.00012 2.04787 A7 2.34149 0.00000 0.00000 0.05159 0.05068 2.39217 A8 1.39474 0.00000 0.00000 0.00570 0.00433 1.39907 A9 0.99015 -0.00010 0.00000 -0.05942 -0.05767 0.93248 A10 2.12563 0.00002 0.00000 0.00325 0.00295 2.12859 A11 2.12465 0.00008 0.00000 0.00201 0.00348 2.12813 A12 2.03278 -0.00011 0.00000 -0.00523 -0.00640 2.02638 A13 1.98758 0.00008 0.00000 -0.03842 -0.03891 1.94867 A14 1.69865 -0.00009 0.00000 0.04574 0.04652 1.74517 A15 1.05857 -0.00001 0.00000 -0.01225 -0.01237 1.04620 A16 2.03814 0.00002 0.00000 -0.00193 -0.00163 2.03651 A17 2.10194 0.00009 0.00000 0.00205 0.00154 2.10347 A18 2.14294 -0.00011 0.00000 -0.00010 0.00011 2.14305 A19 2.12432 0.00005 0.00000 -0.00026 -0.00022 2.12410 A20 2.12644 -0.00005 0.00000 0.00068 0.00060 2.12704 A21 2.03235 0.00000 0.00000 -0.00042 -0.00038 2.03197 A22 2.10599 -0.00004 0.00000 -0.00083 -0.00079 2.10520 A23 2.04721 0.00000 0.00000 0.00030 0.00029 2.04750 A24 2.12998 0.00004 0.00000 0.00052 0.00050 2.13049 A25 2.03692 0.00001 0.00000 0.00206 0.00193 2.03885 A26 2.14107 -0.00003 0.00000 -0.00039 -0.00032 2.14075 A27 2.10497 0.00002 0.00000 -0.00163 -0.00157 2.10340 A28 2.15860 0.00000 0.00000 0.00037 0.00037 2.15897 A29 2.15399 0.00001 0.00000 -0.00005 -0.00005 2.15393 A30 1.97058 -0.00001 0.00000 -0.00032 -0.00032 1.97027 A31 2.15168 0.00003 0.00000 -0.00043 -0.00043 2.15125 A32 2.16007 0.00000 0.00000 0.00022 0.00022 2.16029 A33 1.97137 -0.00002 0.00000 0.00017 0.00017 1.97154 D1 1.73138 0.00005 0.00000 0.09924 0.09897 1.83035 D2 -1.38906 -0.00003 0.00000 -0.04498 -0.04484 -1.43389 D3 1.47320 0.00001 0.00000 -0.05158 -0.05072 1.42247 D4 -0.70787 -0.00003 0.00000 -0.08622 -0.08674 -0.79461 D5 -2.99707 0.00005 0.00000 -0.12094 -0.12254 -3.11961 D6 0.03150 -0.00002 0.00000 -0.07648 -0.07707 -0.04557 D7 -2.12605 -0.00003 0.00000 -0.08519 -0.08532 -2.21137 D8 1.99920 0.00004 0.00000 -0.06078 -0.06074 1.93846 D9 -1.87637 -0.00003 0.00000 -0.06371 -0.06389 -1.94025 D10 0.01447 0.00000 0.00000 0.00026 0.00026 0.01472 D11 3.13918 0.00004 0.00000 0.00220 0.00215 3.14133 D12 1.26742 -0.00003 0.00000 -0.06380 -0.06394 1.20348 D13 -3.12494 0.00000 0.00000 0.00017 0.00020 -3.12473 D14 -0.00023 0.00005 0.00000 0.00211 0.00210 0.00187 D15 0.07814 -0.00001 0.00000 -0.00420 -0.00425 0.07389 D16 -3.06372 -0.00001 0.00000 -0.00533 -0.00532 -3.06904 D17 -3.06555 -0.00001 0.00000 -0.00411 -0.00419 -3.06974 D18 0.07579 -0.00001 0.00000 -0.00524 -0.00527 0.07051 D19 0.23328 0.00007 0.00000 0.04743 0.04570 0.27898 D20 2.19343 0.00002 0.00000 0.07824 0.07705 2.27048 D21 -0.96757 0.00002 0.00000 0.07906 0.07805 -0.88952 D22 -2.14449 0.00006 0.00000 -0.02182 -0.02234 -2.16683 D23 -0.18433 0.00001 0.00000 0.00899 0.00900 -0.17533 D24 2.93785 0.00001 0.00000 0.00981 0.01001 2.94786 D25 1.01315 0.00002 0.00000 -0.02372 -0.02422 0.98893 D26 2.97330 -0.00003 0.00000 0.00708 0.00713 2.98043 D27 -0.18770 -0.00003 0.00000 0.00790 0.00813 -0.17957 D28 2.37885 0.00003 0.00000 -0.03058 -0.03046 2.34839 D29 -0.73983 0.00002 0.00000 -0.03251 -0.03236 -0.77218 D30 0.25881 -0.00002 0.00000 -0.01384 -0.01385 0.24495 D31 -2.85987 -0.00002 0.00000 -0.01577 -0.01575 -2.87562 D32 -2.86288 -0.00002 0.00000 -0.01471 -0.01490 -2.87778 D33 0.30163 -0.00002 0.00000 -0.01663 -0.01680 0.28483 D34 -1.76286 -0.00005 0.00000 0.05030 0.05088 -1.71198 D35 1.39200 -0.00004 0.00000 0.05370 0.05427 1.44628 D36 0.01779 0.00001 0.00000 -0.00430 -0.00469 0.01310 D37 -3.11053 0.00001 0.00000 -0.00090 -0.00129 -3.11182 D38 3.13878 0.00001 0.00000 -0.00345 -0.00364 3.13514 D39 0.01046 0.00001 0.00000 -0.00005 -0.00024 0.01022 D40 3.13970 0.00000 0.00000 -0.00137 -0.00132 3.13839 D41 -0.00162 0.00000 0.00000 -0.00018 -0.00019 -0.00181 D42 0.01170 0.00000 0.00000 -0.00142 -0.00138 0.01031 D43 -3.12963 0.00000 0.00000 -0.00024 -0.00025 -3.12988 D44 -0.18153 0.00002 0.00000 0.01019 0.01024 -0.17129 D45 2.93765 0.00003 0.00000 0.01209 0.01211 2.94976 D46 2.97297 0.00002 0.00000 0.01014 0.01017 2.98314 D47 -0.19104 0.00002 0.00000 0.01203 0.01205 -0.17899 D48 0.00834 0.00000 0.00000 -0.00047 -0.00049 0.00785 D49 -3.13892 0.00000 0.00000 -0.00047 -0.00049 -3.13940 D50 -3.10947 0.00000 0.00000 -0.00252 -0.00250 -3.11197 D51 0.02646 -0.00001 0.00000 -0.00252 -0.00250 0.02397 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.350731 0.001800 NO RMS Displacement 0.064671 0.001200 NO Predicted change in Energy=-1.028686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.797339 -0.781131 0.818679 2 8 0 -2.578336 -0.049076 2.002355 3 8 0 -2.809685 -2.127481 0.414061 4 6 0 1.419014 2.133712 0.238695 5 6 0 0.896722 1.154819 1.001488 6 6 0 1.005546 -0.265836 0.628859 7 6 0 2.153285 0.550676 -1.463568 8 6 0 2.104563 1.817440 -1.009785 9 1 0 1.352764 3.183171 0.520673 10 1 0 0.379966 1.367117 1.939037 11 1 0 2.657815 0.295075 -2.394979 12 1 0 2.566493 2.642691 -1.548944 13 6 0 1.514020 -0.560973 -0.737620 14 6 0 1.386507 -1.767348 -1.313255 15 1 0 0.903627 -2.609949 -0.839136 16 6 0 0.676344 -1.228020 1.505807 17 1 0 0.311626 -1.022235 2.502621 18 1 0 0.760998 -2.284817 1.297805 19 1 0 1.752541 -1.995475 -2.303072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408885 0.000000 3 O 1.405890 2.626017 0.000000 4 C 5.158520 4.884043 6.005865 0.000000 5 C 4.174615 3.811447 4.985581 1.346431 0.000000 6 C 3.842330 3.844176 4.250629 2.465972 1.472738 7 C 5.611688 5.895809 5.943828 2.437798 2.832039 8 C 5.841618 5.872514 6.460617 1.459009 2.437861 9 H 5.746986 5.300599 6.748361 1.088699 2.133863 10 H 3.995678 3.280421 4.971080 2.135054 1.091377 11 H 6.422190 6.846332 6.607045 3.442593 3.921300 12 H 6.789616 6.806365 7.450585 2.184358 3.392139 13 C 4.588938 4.951452 4.740753 2.867672 2.519820 14 C 4.798160 5.446624 4.552071 4.198556 3.759918 15 H 4.448604 5.172641 3.948666 4.891796 4.190635 16 C 3.569080 3.497058 3.762092 3.668566 2.445572 17 H 3.543933 3.090176 3.914874 4.038772 2.708376 18 H 3.892608 4.079961 3.681784 4.591089 3.455042 19 H 5.649900 6.409498 5.311699 4.860247 4.645094 6 7 8 9 10 6 C 0.000000 7 C 2.522349 0.000000 8 C 2.869326 1.346472 0.000000 9 H 3.468128 3.392356 2.184657 0.000000 10 H 2.185052 3.922876 3.445660 2.501229 0.000000 11 H 3.491161 1.089682 2.131301 4.306423 5.012141 12 H 3.954606 2.134141 1.088628 2.459385 4.309757 13 C 1.487587 1.473575 2.465697 3.953216 3.488280 14 C 2.484245 2.446176 3.668570 5.279401 4.627677 15 H 2.767717 3.455591 4.590549 5.967499 4.879499 16 C 1.342836 3.763283 4.200338 4.570190 2.647690 17 H 2.136504 4.647194 4.859565 4.764192 2.455870 18 H 2.140929 4.195672 4.894757 5.554549 3.727329 19 H 3.485092 2.710765 4.041637 5.911999 5.584485 11 12 13 14 15 11 H 0.000000 12 H 2.497081 0.000000 13 C 2.188132 3.468344 0.000000 14 C 2.653289 4.571254 1.342742 0.000000 15 H 3.733228 5.555104 2.140371 1.080712 0.000000 16 C 4.632729 5.280774 2.485883 2.956741 2.731326 17 H 5.588058 5.910270 3.486786 4.033791 3.746817 18 H 4.887782 5.970270 2.771576 2.734350 2.166234 19 H 2.464668 4.769047 2.136663 1.079704 1.800373 16 17 18 19 16 C 0.000000 17 H 1.081206 0.000000 18 H 1.080394 1.802118 0.000000 19 H 4.031717 5.110589 3.746090 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 16 0 2.719328 -0.200691 -0.597697 2 8 0 2.673392 -1.367895 0.190010 3 8 0 3.065002 1.152333 -0.435337 4 6 0 -2.179782 -1.763528 -0.189538 5 6 0 -1.121515 -1.371283 0.544691 6 6 0 -0.844655 0.049499 0.816139 7 6 0 -2.843346 0.537990 -0.642920 8 6 0 -3.091110 -0.779889 -0.764553 9 1 0 -2.394363 -2.814080 -0.378112 10 1 0 -0.426614 -2.088544 0.984865 11 1 0 -3.510302 1.287650 -1.067876 12 1 0 -3.966848 -1.157301 -1.289675 13 6 0 -1.648940 1.043838 0.056318 14 6 0 -1.309947 2.340599 -0.024001 15 1 0 -0.431927 2.761030 0.445315 16 6 0 0.078011 0.402838 1.725561 17 1 0 0.662643 -0.313336 2.286192 18 1 0 0.304230 1.426918 1.985051 19 1 0 -1.885512 3.072848 -0.570167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5460269 0.5194835 0.4499383 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 318.7746731065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.006358 0.000692 -0.007456 Ang= 1.13 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) = -0.141050934915E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9996 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 16 0.000309257 0.001404575 0.001610530 2 8 -0.000187612 -0.001095244 -0.001652871 3 8 0.000005742 -0.000271238 0.000011464 4 6 -0.000063753 0.000231693 0.000122690 5 6 -0.000484680 0.000133451 0.000898212 6 6 0.000302207 -0.000507034 -0.000710127 7 6 0.000034161 -0.000385318 -0.000179338 8 6 0.000041740 0.000374125 -0.000012817 9 1 -0.000010728 -0.000008820 0.000028400 10 1 0.000069489 0.000440153 -0.000045804 11 1 0.000002647 -0.000022302 -0.000003002 12 1 0.000021832 -0.000000235 0.000007551 13 6 -0.000092821 -0.000351643 0.000007930 14 6 -0.000023156 -0.000090395 -0.000014840 15 1 0.000042572 0.000040543 -0.000016804 16 6 0.000118114 0.000090953 -0.000098885 17 1 -0.000105418 0.000003031 0.000035245 18 1 0.000013761 0.000020960 0.000005322 19 1 0.000006648 -0.000007255 0.000007143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652871 RMS 0.000447298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001827880 RMS 0.000228738 Search for a saddle point. Step number 47 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00039 0.00012 0.00058 0.00147 0.00160 Eigenvalues --- 0.00319 0.00699 0.00911 0.01290 0.01639 Eigenvalues --- 0.01819 0.01832 0.01929 0.02127 0.02212 Eigenvalues --- 0.02444 0.02630 0.03224 0.04470 0.04690 Eigenvalues --- 0.07654 0.08578 0.08655 0.09844 0.10770 Eigenvalues --- 0.10904 0.11134 0.11308 0.11560 0.11813 Eigenvalues --- 0.13799 0.14871 0.18038 0.26024 0.26777 Eigenvalues --- 0.26998 0.27037 0.27430 0.27790 0.27926 Eigenvalues --- 0.28413 0.32945 0.35937 0.39241 0.41737 Eigenvalues --- 0.46501 0.51400 0.53011 0.63846 0.76288 Eigenvalues --- 0.78262 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D35 1 -0.57056 0.45877 -0.24610 -0.24499 0.23581 D34 A13 A14 A9 A8 1 0.23432 -0.18829 0.17922 -0.15834 0.13654 RFO step: Lambda0=1.934284731D-05 Lambda=-3.54875979D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05587624 RMS(Int)= 0.00510037 Iteration 2 RMS(Cart)= 0.00530398 RMS(Int)= 0.00027806 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00027791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66241 -0.00183 0.00000 -0.00334 -0.00310 2.65931 R2 2.65675 0.00038 0.00000 0.00160 0.00165 2.65840 R3 7.20259 -0.00009 0.00000 -0.04248 -0.04239 7.16020 R4 8.03252 -0.00010 0.00000 -0.24747 -0.24763 7.78489 R5 2.54439 0.00008 0.00000 0.00034 0.00041 2.54480 R6 2.75713 0.00030 0.00000 0.00059 0.00063 2.75775 R7 2.05734 0.00000 0.00000 -0.00008 -0.00008 2.05726 R8 2.78307 0.00070 0.00000 0.00143 0.00141 2.78448 R9 2.06240 0.00001 0.00000 -0.00059 -0.00059 2.06182 R10 2.81113 -0.00001 0.00000 -0.00043 -0.00046 2.81067 R11 2.53759 -0.00013 0.00000 -0.00023 -0.00023 2.53736 R12 2.54446 0.00062 0.00000 0.00069 0.00066 2.54512 R13 2.05920 0.00001 0.00000 -0.00017 -0.00017 2.05903 R14 2.78465 0.00010 0.00000 0.00018 0.00010 2.78476 R15 2.05721 0.00001 0.00000 -0.00005 -0.00005 2.05716 R16 2.53742 0.00006 0.00000 -0.00017 -0.00017 2.53724 R17 2.04225 -0.00006 0.00000 0.00025 0.00025 2.04250 R18 2.04035 0.00000 0.00000 -0.00009 -0.00009 2.04026 R19 2.04318 0.00007 0.00000 -0.00010 -0.00010 2.04308 R20 2.04165 -0.00002 0.00000 0.00034 0.00034 2.04199 A1 2.40499 -0.00003 0.00000 -0.00250 -0.00211 2.40288 A2 1.65613 0.00017 0.00000 0.00197 0.00185 1.65798 A3 1.11314 0.00007 0.00000 0.04228 0.04167 1.15481 A4 2.10534 -0.00013 0.00000 0.00014 0.00028 2.10562 A5 2.12997 0.00003 0.00000 -0.00010 -0.00017 2.12980 A6 2.04787 0.00010 0.00000 -0.00004 -0.00011 2.04776 A7 2.39217 -0.00005 0.00000 -0.03080 -0.03157 2.36060 A8 1.39907 0.00003 0.00000 -0.01513 -0.01590 1.38317 A9 0.93248 0.00025 0.00000 0.05007 0.05091 0.98339 A10 2.12859 -0.00011 0.00000 -0.00222 -0.00259 2.12600 A11 2.12813 -0.00022 0.00000 -0.00281 -0.00195 2.12618 A12 2.02638 0.00033 0.00000 0.00504 0.00454 2.03092 A13 1.94867 -0.00023 0.00000 0.04430 0.04422 1.99289 A14 1.74517 0.00009 0.00000 -0.04890 -0.04850 1.69666 A15 1.04620 -0.00002 0.00000 0.00856 0.00859 1.05480 A16 2.03651 0.00029 0.00000 0.00139 0.00168 2.03819 A17 2.10347 -0.00023 0.00000 -0.00041 -0.00074 2.10274 A18 2.14305 -0.00006 0.00000 -0.00098 -0.00095 2.14210 A19 2.12410 -0.00001 0.00000 0.00043 0.00046 2.12456 A20 2.12704 0.00006 0.00000 -0.00052 -0.00058 2.12646 A21 2.03197 -0.00005 0.00000 0.00009 0.00012 2.03209 A22 2.10520 0.00010 0.00000 0.00054 0.00059 2.10579 A23 2.04750 -0.00005 0.00000 -0.00031 -0.00033 2.04717 A24 2.13049 -0.00005 0.00000 -0.00023 -0.00026 2.13023 A25 2.03885 -0.00020 0.00000 -0.00165 -0.00174 2.03711 A26 2.14075 0.00011 0.00000 0.00028 0.00032 2.14107 A27 2.10340 0.00009 0.00000 0.00136 0.00140 2.10480 A28 2.15897 -0.00001 0.00000 -0.00021 -0.00021 2.15877 A29 2.15393 0.00001 0.00000 0.00019 0.00019 2.15413 A30 1.97027 0.00000 0.00000 0.00001 0.00001 1.97028 A31 2.15125 0.00002 0.00000 0.00059 0.00059 2.15184 A32 2.16029 -0.00001 0.00000 -0.00014 -0.00014 2.16015 A33 1.97154 0.00000 0.00000 -0.00042 -0.00042 1.97112 D1 1.83035 0.00005 0.00000 -0.08264 -0.08277 1.74759 D2 -1.43389 -0.00011 0.00000 0.04112 0.04117 -1.39272 D3 1.42247 -0.00014 0.00000 0.02341 0.02396 1.44644 D4 -0.79461 0.00003 0.00000 0.06360 0.06301 -0.73160 D5 -3.11961 -0.00022 0.00000 0.08469 0.08379 -3.03582 D6 -0.04557 0.00013 0.00000 0.05355 0.05298 0.00741 D7 -2.21137 -0.00015 0.00000 0.05985 0.06001 -2.15136 D8 1.93846 -0.00004 0.00000 0.03432 0.03439 1.97285 D9 -1.94025 0.00012 0.00000 0.06497 0.06473 -1.87552 D10 0.01472 -0.00004 0.00000 -0.00011 -0.00006 0.01467 D11 3.14133 -0.00004 0.00000 0.00072 0.00070 -3.14115 D12 1.20348 0.00012 0.00000 0.06493 0.06471 1.26819 D13 -3.12473 -0.00004 0.00000 -0.00014 -0.00007 -3.12481 D14 0.00187 -0.00004 0.00000 0.00068 0.00069 0.00256 D15 0.07389 0.00001 0.00000 0.00419 0.00410 0.07799 D16 -3.06904 0.00002 0.00000 0.00432 0.00430 -3.06474 D17 -3.06974 0.00001 0.00000 0.00422 0.00412 -3.06563 D18 0.07051 0.00002 0.00000 0.00435 0.00432 0.07483 D19 0.27898 -0.00024 0.00000 -0.02933 -0.03023 0.24875 D20 2.27048 -0.00010 0.00000 -0.05968 -0.06028 2.21020 D21 -0.88952 -0.00007 0.00000 -0.06022 -0.06073 -0.95024 D22 -2.16683 -0.00015 0.00000 0.02248 0.02218 -2.14465 D23 -0.17533 -0.00001 0.00000 -0.00788 -0.00787 -0.18320 D24 2.94786 0.00002 0.00000 -0.00841 -0.00832 2.93955 D25 0.98893 -0.00014 0.00000 0.02176 0.02151 1.01044 D26 2.98043 0.00000 0.00000 -0.00859 -0.00854 2.97189 D27 -0.17957 0.00003 0.00000 -0.00913 -0.00899 -0.18855 D28 2.34839 -0.00005 0.00000 0.03288 0.03314 2.38153 D29 -0.77218 -0.00006 0.00000 0.03363 0.03391 -0.73828 D30 0.24495 0.00002 0.00000 0.01147 0.01141 0.25637 D31 -2.87562 0.00001 0.00000 0.01222 0.01218 -2.86345 D32 -2.87778 -0.00001 0.00000 0.01201 0.01187 -2.86591 D33 0.28483 -0.00002 0.00000 0.01276 0.01263 0.29746 D34 -1.71198 0.00016 0.00000 -0.05698 -0.05672 -1.76871 D35 1.44628 0.00012 0.00000 -0.05960 -0.05935 1.38693 D36 0.01310 -0.00002 0.00000 0.00346 0.00328 0.01639 D37 -3.11182 -0.00007 0.00000 0.00083 0.00065 -3.11117 D38 3.13514 0.00001 0.00000 0.00291 0.00283 3.13797 D39 0.01022 -0.00003 0.00000 0.00028 0.00021 0.01042 D40 3.13839 0.00001 0.00000 -0.00017 -0.00010 3.13829 D41 -0.00181 0.00000 0.00000 -0.00031 -0.00031 -0.00212 D42 0.01031 0.00001 0.00000 0.00006 0.00008 0.01039 D43 -3.12988 0.00000 0.00000 -0.00008 -0.00013 -3.13001 D44 -0.17129 0.00000 0.00000 -0.00773 -0.00763 -0.17892 D45 2.94976 0.00000 0.00000 -0.00847 -0.00838 2.94137 D46 2.98314 0.00000 0.00000 -0.00751 -0.00746 2.97568 D47 -0.17899 0.00000 0.00000 -0.00825 -0.00822 -0.18721 D48 0.00785 -0.00001 0.00000 0.00089 0.00088 0.00873 D49 -3.13940 0.00001 0.00000 0.00065 0.00064 -3.13876 D50 -3.11197 -0.00002 0.00000 0.00170 0.00171 -3.11026 D51 0.02397 0.00001 0.00000 0.00146 0.00147 0.02544 Item Value Threshold Converged? Maximum Force 0.001828 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.330783 0.001800 NO RMS Displacement 0.058615 0.001200 NO Predicted change in Energy=-8.883234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.731471 -0.811795 0.723548 2 8 0 -2.584683 -0.022240 1.879142 3 8 0 -2.634642 -2.170789 0.373208 4 6 0 1.431142 2.135235 0.255481 5 6 0 0.912519 1.161599 1.027834 6 6 0 1.004406 -0.260071 0.651583 7 6 0 2.120154 0.545223 -1.460576 8 6 0 2.093637 1.812018 -1.004005 9 1 0 1.378782 3.185414 0.537530 10 1 0 0.412950 1.381441 1.972570 11 1 0 2.607047 0.284751 -2.399885 12 1 0 2.557443 2.632361 -1.548963 13 6 0 1.478320 -0.559391 -0.726095 14 6 0 1.317645 -1.761183 -1.302805 15 1 0 0.829531 -2.596750 -0.821347 16 6 0 0.690928 -1.220305 1.536208 17 1 0 0.348782 -1.013087 2.540640 18 1 0 0.764987 -2.277706 1.326304 19 1 0 1.658995 -1.992365 -2.300650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407246 0.000000 3 O 1.406762 2.624233 0.000000 4 C 5.121662 4.839197 5.923369 0.000000 5 C 4.155182 3.789013 4.910773 1.346650 0.000000 6 C 3.777083 3.800661 4.119588 2.465054 1.473484 7 C 5.490916 5.797518 5.774735 2.438796 2.833811 8 C 5.757647 5.793420 6.333727 1.459341 2.438536 9 H 5.736416 5.272383 6.695035 1.088655 2.133923 10 H 4.032086 3.311321 4.946121 2.133850 1.091066 11 H 6.281562 6.734863 6.418335 3.443546 3.922951 12 H 6.708139 6.726089 7.329580 2.184424 3.392462 13 C 4.459542 4.856314 4.552091 2.868227 2.521548 14 C 4.626314 5.326994 4.312466 4.198001 3.760141 15 H 4.272412 5.057431 3.689024 4.890110 4.189456 16 C 3.541203 3.504653 3.649028 3.667128 2.445611 17 H 3.581941 3.166161 3.865082 4.037992 2.708438 18 H 3.838937 4.075911 3.532323 4.589605 3.455383 19 H 5.460377 6.273823 5.061291 4.860329 4.645806 6 7 8 9 10 6 C 0.000000 7 C 2.520835 0.000000 8 C 2.867220 1.346822 0.000000 9 H 3.467642 3.393033 2.184850 0.000000 10 H 2.188467 3.924321 3.445302 2.499299 0.000000 11 H 3.489519 1.089592 2.131810 4.307074 5.013497 12 H 3.952277 2.134287 1.088604 2.459383 4.308694 13 C 1.487341 1.473630 2.465650 3.953508 3.490650 14 C 2.484167 2.447125 3.668679 5.278200 4.628459 15 H 2.767701 3.456344 4.590050 5.965036 4.879089 16 C 1.342714 3.760385 4.197054 4.569559 2.652690 17 H 2.136682 4.644977 4.856979 4.764531 2.461825 18 H 2.140892 4.191910 4.890960 5.553791 3.732418 19 H 3.484968 2.712516 4.042713 5.911276 5.585302 11 12 13 14 15 11 H 0.000000 12 H 2.497559 0.000000 13 C 2.188189 3.468271 0.000000 14 C 2.655558 4.571752 1.342652 0.000000 15 H 3.735558 5.555061 2.140288 1.080847 0.000000 16 C 4.629205 5.276855 2.484916 2.957248 2.733474 17 H 5.585063 5.906972 3.486151 4.033659 3.747274 18 H 4.883017 5.965636 2.770161 2.735771 2.172179 19 H 2.468584 4.770779 2.136651 1.079657 1.800453 16 17 18 19 16 C 0.000000 17 H 1.081150 0.000000 18 H 1.080574 1.801971 0.000000 19 H 4.031713 5.110159 3.746394 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 16 0 2.659910 -0.200994 -0.617186 2 8 0 2.612756 -1.420571 0.083349 3 8 0 2.967624 1.144218 -0.343878 4 6 0 -2.208981 -1.730528 -0.186087 5 6 0 -1.145627 -1.380725 0.562500 6 6 0 -0.818695 0.029713 0.836238 7 6 0 -2.772749 0.595966 -0.652264 8 6 0 -3.072949 -0.711399 -0.773122 9 1 0 -2.462651 -2.771705 -0.377847 10 1 0 -0.486871 -2.126452 1.010114 11 1 0 -3.403610 1.371228 -1.086077 12 1 0 -3.957977 -1.054043 -1.306394 13 6 0 -1.565759 1.053934 0.058387 14 6 0 -1.165780 2.332713 -0.027943 15 1 0 -0.274504 2.715585 0.448782 16 6 0 0.097557 0.348651 1.764485 17 1 0 0.643382 -0.388140 2.337285 18 1 0 0.358394 1.363885 2.026980 19 1 0 -1.699869 3.086424 -0.586807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5378740 0.5391515 0.4658146 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 320.1234859119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.010143 -0.001222 0.008106 Ang= -1.49 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) = -0.141128843849E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9996 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 16 0.000158711 -0.000099260 0.000156300 2 8 -0.000035207 -0.000154686 -0.000224737 3 8 -0.000058973 0.000271409 0.000063916 4 6 0.000002651 0.000050137 0.000007479 5 6 -0.000095523 0.000078294 0.000080459 6 6 -0.000002381 -0.000161114 -0.000074451 7 6 -0.000012135 -0.000043103 -0.000010380 8 6 -0.000005846 0.000030780 -0.000004653 9 1 0.000003664 -0.000000298 0.000009363 10 1 0.000025552 0.000041036 -0.000009099 11 1 0.000001569 0.000006638 -0.000000237 12 1 0.000003893 -0.000002655 0.000000551 13 6 0.000012034 -0.000005347 -0.000018085 14 6 0.000003626 -0.000018196 -0.000008635 15 1 -0.000000151 0.000001657 -0.000001046 16 6 -0.000006436 -0.000007466 0.000028204 17 1 -0.000008001 0.000007826 0.000002512 18 1 0.000009892 0.000001437 0.000002636 19 1 0.000003060 0.000002912 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271409 RMS 0.000070083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247683 RMS 0.000041835 Search for a saddle point. Step number 48 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00024 0.00014 0.00048 0.00147 0.00157 Eigenvalues --- 0.00319 0.00704 0.00911 0.01292 0.01640 Eigenvalues --- 0.01820 0.01841 0.01930 0.02127 0.02221 Eigenvalues --- 0.02445 0.02635 0.03224 0.04533 0.04698 Eigenvalues --- 0.07716 0.08579 0.08656 0.09985 0.10787 Eigenvalues --- 0.10945 0.11135 0.11314 0.11562 0.11858 Eigenvalues --- 0.13862 0.14868 0.18041 0.26031 0.26777 Eigenvalues --- 0.26998 0.27037 0.27438 0.27790 0.27926 Eigenvalues --- 0.28414 0.32965 0.35947 0.39282 0.41897 Eigenvalues --- 0.46585 0.51429 0.53015 0.63853 0.76290 Eigenvalues --- 0.78263 Eigenvectors required to have negative eigenvalues: R4 R3 D12 D9 D35 1 0.51937 -0.50267 -0.24213 -0.24173 0.23573 D34 A14 A13 A9 A8 1 0.23449 0.18662 -0.18502 -0.16490 0.13311 RFO step: Lambda0=1.251603115D-06 Lambda=-1.86566771D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01717157 RMS(Int)= 0.00009897 Iteration 2 RMS(Cart)= 0.00009579 RMS(Int)= 0.00001504 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65931 -0.00025 0.00000 -0.00027 -0.00027 2.65904 R2 2.65840 -0.00025 0.00000 -0.00057 -0.00057 2.65783 R3 7.16020 -0.00003 0.00000 -0.00839 -0.00838 7.15182 R4 7.78489 -0.00004 0.00000 -0.07653 -0.07653 7.70836 R5 2.54480 0.00002 0.00000 0.00010 0.00010 2.54490 R6 2.75775 0.00002 0.00000 0.00021 0.00021 2.75797 R7 2.05726 0.00000 0.00000 -0.00005 -0.00005 2.05721 R8 2.78448 0.00013 0.00000 0.00019 0.00019 2.78467 R9 2.06182 -0.00001 0.00000 -0.00015 -0.00015 2.06166 R10 2.81067 0.00002 0.00000 -0.00002 -0.00003 2.81064 R11 2.53736 0.00002 0.00000 -0.00009 -0.00009 2.53727 R12 2.54512 0.00006 0.00000 0.00001 0.00001 2.54514 R13 2.05903 0.00000 0.00000 -0.00005 -0.00005 2.05898 R14 2.78476 0.00001 0.00000 0.00004 0.00004 2.78480 R15 2.05716 0.00000 0.00000 -0.00002 -0.00002 2.05714 R16 2.53724 0.00002 0.00000 -0.00010 -0.00010 2.53715 R17 2.04250 0.00000 0.00000 0.00014 0.00014 2.04264 R18 2.04026 0.00000 0.00000 0.00000 0.00000 2.04025 R19 2.04308 0.00001 0.00000 -0.00004 -0.00004 2.04304 R20 2.04199 0.00000 0.00000 0.00009 0.00009 2.04208 A1 2.40288 0.00003 0.00000 -0.00011 -0.00007 2.40281 A2 1.65798 0.00004 0.00000 -0.00429 -0.00430 1.65368 A3 1.15481 -0.00001 0.00000 0.01121 0.01118 1.16600 A4 2.10562 -0.00003 0.00000 -0.00014 -0.00014 2.10548 A5 2.12980 0.00001 0.00000 0.00007 0.00007 2.12986 A6 2.04776 0.00002 0.00000 0.00007 0.00007 2.04784 A7 2.36060 0.00001 0.00000 -0.00438 -0.00442 2.35618 A8 1.38317 -0.00003 0.00000 -0.00589 -0.00591 1.37726 A9 0.98339 0.00004 0.00000 0.01164 0.01165 0.99505 A10 2.12600 0.00001 0.00000 -0.00034 -0.00036 2.12564 A11 2.12618 -0.00003 0.00000 0.00002 0.00006 2.12624 A12 2.03092 0.00002 0.00000 0.00031 0.00030 2.03122 A13 1.99289 -0.00005 0.00000 0.01217 0.01217 2.00506 A14 1.69666 0.00003 0.00000 -0.01510 -0.01508 1.68158 A15 1.05480 0.00001 0.00000 0.00541 0.00541 1.06021 A16 2.03819 0.00000 0.00000 -0.00032 -0.00030 2.03789 A17 2.10274 -0.00003 0.00000 -0.00002 -0.00006 2.10267 A18 2.14210 0.00004 0.00000 0.00033 0.00035 2.14245 A19 2.12456 -0.00002 0.00000 0.00014 0.00014 2.12470 A20 2.12646 0.00002 0.00000 -0.00025 -0.00026 2.12621 A21 2.03209 0.00000 0.00000 0.00011 0.00011 2.03220 A22 2.10579 0.00002 0.00000 0.00003 0.00003 2.10582 A23 2.04717 -0.00001 0.00000 -0.00004 -0.00005 2.04712 A24 2.13023 -0.00001 0.00000 0.00002 0.00002 2.13024 A25 2.03711 -0.00002 0.00000 -0.00052 -0.00054 2.03657 A26 2.14107 0.00002 0.00000 -0.00005 -0.00004 2.14103 A27 2.10480 0.00000 0.00000 0.00055 0.00056 2.10536 A28 2.15877 0.00000 0.00000 -0.00008 -0.00008 2.15869 A29 2.15413 -0.00001 0.00000 0.00004 0.00004 2.15417 A30 1.97028 0.00000 0.00000 0.00004 0.00004 1.97032 A31 2.15184 -0.00001 0.00000 0.00006 0.00006 2.15190 A32 2.16015 0.00000 0.00000 -0.00010 -0.00010 2.16005 A33 1.97112 0.00001 0.00000 0.00005 0.00004 1.97116 D1 1.74759 0.00008 0.00000 -0.01825 -0.01825 1.72933 D2 -1.39272 -0.00005 0.00000 0.00772 0.00773 -1.38499 D3 1.44644 0.00000 0.00000 0.00179 0.00180 1.44824 D4 -0.73160 0.00001 0.00000 0.01082 0.01078 -0.72082 D5 -3.03582 -0.00002 0.00000 0.01403 0.01400 -3.02182 D6 0.00741 -0.00001 0.00000 0.00605 0.00600 0.01341 D7 -2.15136 0.00000 0.00000 0.01036 0.01038 -2.14097 D8 1.97285 -0.00003 0.00000 0.00217 0.00221 1.97506 D9 -1.87552 0.00003 0.00000 0.01517 0.01516 -1.86037 D10 0.01467 0.00000 0.00000 0.00022 0.00023 0.01490 D11 -3.14115 -0.00001 0.00000 -0.00037 -0.00037 -3.14152 D12 1.26819 0.00003 0.00000 0.01527 0.01526 1.28345 D13 -3.12481 0.00000 0.00000 0.00033 0.00033 -3.12448 D14 0.00256 -0.00001 0.00000 -0.00027 -0.00027 0.00229 D15 0.07799 0.00000 0.00000 0.00207 0.00207 0.08005 D16 -3.06474 0.00000 0.00000 0.00240 0.00240 -3.06234 D17 -3.06563 0.00000 0.00000 0.00198 0.00197 -3.06366 D18 0.07483 0.00000 0.00000 0.00230 0.00230 0.07713 D19 0.24875 -0.00002 0.00000 -0.00344 -0.00345 0.24530 D20 2.21020 -0.00001 0.00000 -0.01466 -0.01468 2.19552 D21 -0.95024 -0.00001 0.00000 -0.01541 -0.01542 -0.96566 D22 -2.14465 -0.00001 0.00000 0.00628 0.00629 -2.13836 D23 -0.18320 0.00000 0.00000 -0.00494 -0.00494 -0.18813 D24 2.93955 0.00000 0.00000 -0.00568 -0.00568 2.93387 D25 1.01044 -0.00001 0.00000 0.00685 0.00686 1.01730 D26 2.97189 0.00000 0.00000 -0.00437 -0.00437 2.96752 D27 -0.18855 0.00000 0.00000 -0.00511 -0.00511 -0.19366 D28 2.38153 -0.00003 0.00000 0.01170 0.01175 2.39328 D29 -0.73828 -0.00003 0.00000 0.01277 0.01281 -0.72547 D30 0.25637 0.00000 0.00000 0.00726 0.00725 0.26361 D31 -2.86345 0.00000 0.00000 0.00832 0.00831 -2.85513 D32 -2.86591 0.00000 0.00000 0.00802 0.00801 -2.85790 D33 0.29746 0.00000 0.00000 0.00909 0.00908 0.30653 D34 -1.76871 0.00003 0.00000 -0.01682 -0.01680 -1.78551 D35 1.38693 0.00003 0.00000 -0.01704 -0.01703 1.36990 D36 0.01639 -0.00001 0.00000 0.00093 0.00092 0.01731 D37 -3.11117 -0.00001 0.00000 0.00071 0.00070 -3.11047 D38 3.13797 -0.00001 0.00000 0.00013 0.00013 3.13810 D39 0.01042 0.00000 0.00000 -0.00009 -0.00009 0.01033 D40 3.13829 0.00000 0.00000 0.00041 0.00042 3.13871 D41 -0.00212 0.00000 0.00000 0.00007 0.00007 -0.00204 D42 0.01039 0.00000 0.00000 0.00068 0.00068 0.01107 D43 -3.13001 0.00000 0.00000 0.00034 0.00033 -3.12968 D44 -0.17892 -0.00001 0.00000 -0.00536 -0.00534 -0.18426 D45 2.94137 -0.00001 0.00000 -0.00641 -0.00639 2.93498 D46 2.97568 0.00000 0.00000 -0.00510 -0.00510 2.97058 D47 -0.18721 0.00000 0.00000 -0.00615 -0.00615 -0.19336 D48 0.00873 0.00000 0.00000 0.00031 0.00031 0.00904 D49 -3.13876 0.00000 0.00000 0.00001 0.00001 -3.13875 D50 -3.11026 0.00000 0.00000 0.00143 0.00142 -3.10883 D51 0.02544 0.00000 0.00000 0.00113 0.00113 0.02656 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.099021 0.001800 NO RMS Displacement 0.017168 0.001200 NO Predicted change in Energy=-3.035001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.708936 -0.821722 0.698642 2 8 0 -2.584594 -0.023639 1.850834 3 8 0 -2.582242 -2.179887 0.355897 4 6 0 1.433508 2.135975 0.258561 5 6 0 0.914450 1.164220 1.033084 6 6 0 1.003039 -0.258024 0.657824 7 6 0 2.113382 0.542800 -1.458386 8 6 0 2.092643 1.809796 -1.002054 9 1 0 1.384091 3.186548 0.539579 10 1 0 0.417689 1.386017 1.978750 11 1 0 2.597947 0.279997 -2.398219 12 1 0 2.559039 2.628128 -1.547799 13 6 0 1.467579 -0.558738 -0.722724 14 6 0 1.294190 -1.758120 -1.300648 15 1 0 0.801396 -2.590436 -0.818166 16 6 0 0.695781 -1.217002 1.545918 17 1 0 0.360387 -1.008459 2.552329 18 1 0 0.768513 -2.274718 1.336884 19 1 0 1.628612 -1.990375 -2.300586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407105 0.000000 3 O 1.406462 2.623785 0.000000 4 C 5.108961 4.831605 5.895964 0.000000 5 C 4.145448 3.784578 4.885539 1.346705 0.000000 6 C 3.754754 3.788050 4.079088 2.464943 1.473583 7 C 5.456138 5.774320 5.723071 2.438922 2.833906 8 C 5.733447 5.777284 6.294137 1.459453 2.438585 9 H 5.731004 5.270215 6.675640 1.088631 2.133992 10 H 4.035910 3.319217 4.934462 2.133864 1.090986 11 H 6.242382 6.708604 6.361646 3.443697 3.922990 12 H 6.685771 6.711151 7.292040 2.184485 3.392442 13 C 4.419583 4.830076 4.493617 2.868023 2.521388 14 C 4.571544 5.290107 4.236597 4.196966 3.759067 15 H 4.213251 5.017662 3.604994 4.888544 4.187762 16 C 3.530753 3.503990 3.617835 3.666604 2.445615 17 H 3.590511 3.183533 3.854300 4.037378 2.708436 18 H 3.822460 4.071220 3.492691 4.589032 3.455414 19 H 5.401429 6.233253 4.982380 4.859431 4.644874 6 7 8 9 10 6 C 0.000000 7 C 2.520422 0.000000 8 C 2.866760 1.346828 0.000000 9 H 3.467602 3.393101 2.184977 0.000000 10 H 2.188688 3.924321 3.445323 2.499412 0.000000 11 H 3.488924 1.089566 2.131875 4.307219 5.013448 12 H 3.951682 2.134291 1.088591 2.459569 4.308686 13 C 1.487326 1.473651 2.465499 3.953169 3.490316 14 C 2.484083 2.447487 3.668339 5.276767 4.626912 15 H 2.767553 3.456640 4.589463 5.962932 4.876695 16 C 1.342668 3.759301 4.195818 4.569217 2.653373 17 H 2.136657 4.643838 4.855606 4.764160 2.462883 18 H 2.140836 4.190539 4.889500 5.553383 3.733103 19 H 3.484906 2.713168 4.042625 5.909896 5.583823 11 12 13 14 15 11 H 0.000000 12 H 2.497688 0.000000 13 C 2.188262 3.468163 0.000000 14 C 2.656758 4.571663 1.342601 0.000000 15 H 3.736783 5.554736 2.140258 1.080918 0.000000 16 C 4.627684 5.275211 2.485100 2.958690 2.736123 17 H 5.583432 5.905073 3.486272 4.034776 3.749317 18 H 4.881024 5.963664 2.770427 2.738574 2.178303 19 H 2.470574 4.771054 2.136625 1.079655 1.800535 16 17 18 19 16 C 0.000000 17 H 1.081130 0.000000 18 H 1.080624 1.802023 0.000000 19 H 4.032850 5.111099 3.748574 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 16 0 2.641033 -0.200283 -0.621955 2 8 0 2.599037 -1.432266 0.056571 3 8 0 2.935612 1.142044 -0.322759 4 6 0 -2.217700 -1.719465 -0.190358 5 6 0 -1.151470 -1.384461 0.561000 6 6 0 -0.809922 0.021402 0.840897 7 6 0 -2.753767 0.615076 -0.649588 8 6 0 -3.069580 -0.688256 -0.774232 9 1 0 -2.482689 -2.756944 -0.386664 10 1 0 -0.501756 -2.139135 1.006634 11 1 0 -3.375499 1.399196 -1.080586 12 1 0 -3.958888 -1.018731 -1.308039 13 6 0 -1.540721 1.056110 0.061506 14 6 0 -1.120718 2.328287 -0.026490 15 1 0 -0.223399 2.697653 0.449715 16 6 0 0.103772 0.326974 1.776069 17 1 0 0.637735 -0.417718 2.349793 18 1 0 0.374210 1.338435 2.043576 19 1 0 -1.642792 3.089552 -0.586463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5375644 0.5451140 0.4707443 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 320.5560796740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003776 -0.000506 0.002409 Ang= -0.52 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) = -0.141133491650E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9996 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 16 0.000133718 0.000152345 0.000160722 2 8 -0.000049058 -0.000059124 -0.000112731 3 8 -0.000043667 -0.000085801 -0.000051939 4 6 -0.000010243 -0.000022870 -0.000005104 5 6 -0.000022827 0.000113193 -0.000004177 6 6 0.000001589 -0.000081605 -0.000008768 7 6 -0.000003058 -0.000045152 -0.000006786 8 6 -0.000004471 0.000036726 0.000038896 9 1 0.000005798 -0.000000852 0.000004808 10 1 0.000010110 0.000028315 -0.000003934 11 1 -0.000009087 0.000002681 -0.000005473 12 1 -0.000003740 0.000000918 -0.000002414 13 6 -0.000022894 0.000010553 -0.000001462 14 6 0.000016445 -0.000005888 0.000003720 15 1 -0.000004364 -0.000003476 0.000004073 16 6 0.000006557 -0.000044219 -0.000007701 17 1 -0.000004552 0.000000961 -0.000002789 18 1 0.000003817 0.000000872 -0.000001094 19 1 -0.000000074 0.000002422 0.000002152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160722 RMS 0.000047287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120589 RMS 0.000024440 Search for a saddle point. Step number 49 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00025 0.00012 0.00040 0.00147 0.00157 Eigenvalues --- 0.00316 0.00706 0.00911 0.01292 0.01640 Eigenvalues --- 0.01820 0.01843 0.01930 0.02127 0.02206 Eigenvalues --- 0.02445 0.02637 0.03224 0.04535 0.04699 Eigenvalues --- 0.07725 0.08580 0.08656 0.10003 0.10790 Eigenvalues --- 0.10959 0.11135 0.11315 0.11562 0.11874 Eigenvalues --- 0.13874 0.14863 0.18041 0.26031 0.26777 Eigenvalues --- 0.26998 0.27037 0.27438 0.27790 0.27926 Eigenvalues --- 0.28414 0.32959 0.35948 0.39291 0.41923 Eigenvalues --- 0.46600 0.51426 0.53011 0.63853 0.76290 Eigenvalues --- 0.78262 Eigenvectors required to have negative eigenvalues: R4 R3 D12 D9 D35 1 0.54662 -0.46207 -0.24022 -0.23914 0.22705 D34 A14 A9 A13 D21 1 0.22533 0.19906 -0.17146 -0.16988 0.14166 RFO step: Lambda0=3.499475122D-07 Lambda=-8.34445689D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00873771 RMS(Int)= 0.00005441 Iteration 2 RMS(Cart)= 0.00005314 RMS(Int)= 0.00001272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65904 -0.00012 0.00000 -0.00049 -0.00047 2.65857 R2 2.65783 0.00010 0.00000 0.00020 0.00020 2.65803 R3 7.15182 -0.00002 0.00000 -0.00058 -0.00058 7.15124 R4 7.70836 -0.00002 0.00000 0.03368 0.03367 7.74203 R5 2.54490 -0.00003 0.00000 0.00004 0.00004 2.54495 R6 2.75797 -0.00002 0.00000 -0.00006 -0.00005 2.75791 R7 2.05721 0.00000 0.00000 -0.00002 -0.00002 2.05720 R8 2.78467 0.00011 0.00000 0.00015 0.00014 2.78481 R9 2.06166 0.00000 0.00000 0.00003 0.00003 2.06170 R10 2.81064 -0.00002 0.00000 0.00000 0.00000 2.81064 R11 2.53727 0.00002 0.00000 0.00000 0.00000 2.53727 R12 2.54514 0.00004 0.00000 0.00006 0.00006 2.54520 R13 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R14 2.78480 -0.00001 0.00000 -0.00001 -0.00001 2.78479 R15 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R16 2.53715 0.00000 0.00000 0.00000 0.00000 2.53715 R17 2.04264 0.00001 0.00000 -0.00004 -0.00004 2.04260 R18 2.04025 0.00000 0.00000 0.00001 0.00001 2.04026 R19 2.04304 0.00000 0.00000 0.00010 0.00010 2.04314 R20 2.04208 0.00000 0.00000 -0.00006 -0.00006 2.04203 A1 2.40281 0.00005 0.00000 -0.00013 -0.00011 2.40270 A2 1.65368 -0.00001 0.00000 0.00069 0.00067 1.65435 A3 1.16600 -0.00003 0.00000 -0.00828 -0.00830 1.15769 A4 2.10548 0.00000 0.00000 -0.00008 -0.00008 2.10540 A5 2.12986 0.00000 0.00000 0.00002 0.00003 2.12989 A6 2.04784 0.00000 0.00000 0.00006 0.00006 2.04789 A7 2.35618 0.00000 0.00000 0.00952 0.00951 2.36569 A8 1.37726 -0.00001 0.00000 -0.00038 -0.00042 1.37685 A9 0.99505 0.00002 0.00000 -0.00743 -0.00737 0.98767 A10 2.12564 0.00000 0.00000 0.00010 0.00010 2.12574 A11 2.12624 -0.00002 0.00000 -0.00057 -0.00053 2.12571 A12 2.03122 0.00002 0.00000 0.00046 0.00042 2.03164 A13 2.00506 0.00000 0.00000 -0.00497 -0.00499 2.00008 A14 1.68158 0.00000 0.00000 0.00532 0.00534 1.68692 A15 1.06021 0.00000 0.00000 -0.00098 -0.00098 1.05923 A16 2.03789 -0.00002 0.00000 -0.00015 -0.00014 2.03775 A17 2.10267 0.00004 0.00000 0.00007 0.00005 2.10273 A18 2.14245 -0.00003 0.00000 0.00008 0.00009 2.14254 A19 2.12470 0.00000 0.00000 -0.00005 -0.00005 2.12465 A20 2.12621 0.00000 0.00000 0.00001 0.00001 2.12621 A21 2.03220 0.00000 0.00000 0.00004 0.00004 2.03225 A22 2.10582 0.00001 0.00000 0.00001 0.00001 2.10583 A23 2.04712 0.00000 0.00000 0.00004 0.00004 2.04717 A24 2.13024 0.00000 0.00000 -0.00005 -0.00005 2.13019 A25 2.03657 0.00000 0.00000 0.00000 -0.00001 2.03656 A26 2.14103 -0.00001 0.00000 0.00001 0.00002 2.14105 A27 2.10536 0.00001 0.00000 -0.00001 -0.00001 2.10534 A28 2.15869 0.00000 0.00000 0.00001 0.00001 2.15870 A29 2.15417 0.00000 0.00000 -0.00005 -0.00005 2.15411 A30 1.97032 0.00000 0.00000 0.00004 0.00004 1.97036 A31 2.15190 0.00000 0.00000 -0.00013 -0.00013 2.15177 A32 2.16005 0.00000 0.00000 0.00001 0.00001 2.16006 A33 1.97116 0.00000 0.00000 0.00012 0.00012 1.97128 D1 1.72933 0.00005 0.00000 0.01486 0.01486 1.74419 D2 -1.38499 -0.00006 0.00000 -0.00517 -0.00516 -1.39015 D3 1.44824 0.00001 0.00000 -0.01023 -0.01021 1.43803 D4 -0.72082 0.00002 0.00000 -0.01421 -0.01422 -0.73504 D5 -3.02182 0.00000 0.00000 -0.02154 -0.02158 -3.04340 D6 0.01341 -0.00004 0.00000 -0.01280 -0.01280 0.00061 D7 -2.14097 -0.00002 0.00000 -0.01378 -0.01379 -2.15476 D8 1.97506 0.00001 0.00000 -0.01092 -0.01093 1.96414 D9 -1.86037 0.00002 0.00000 -0.00892 -0.00892 -1.86928 D10 0.01490 0.00000 0.00000 -0.00026 -0.00026 0.01464 D11 -3.14152 0.00000 0.00000 -0.00093 -0.00094 3.14073 D12 1.28345 0.00002 0.00000 -0.00882 -0.00882 1.27463 D13 -3.12448 0.00000 0.00000 -0.00016 -0.00016 -3.12464 D14 0.00229 0.00000 0.00000 -0.00083 -0.00083 0.00145 D15 0.08005 0.00000 0.00000 0.00021 0.00021 0.08027 D16 -3.06234 -0.00001 0.00000 0.00026 0.00026 -3.06208 D17 -3.06366 0.00001 0.00000 0.00012 0.00012 -3.06354 D18 0.07713 0.00000 0.00000 0.00017 0.00017 0.07730 D19 0.24530 0.00000 0.00000 0.00810 0.00805 0.25335 D20 2.19552 -0.00002 0.00000 0.01140 0.01138 2.20690 D21 -0.96566 -0.00001 0.00000 0.01150 0.01148 -0.95418 D22 -2.13836 0.00001 0.00000 -0.00342 -0.00343 -2.14179 D23 -0.18813 0.00000 0.00000 -0.00011 -0.00011 -0.18825 D24 2.93387 0.00000 0.00000 -0.00002 -0.00001 2.93386 D25 1.01730 0.00001 0.00000 -0.00277 -0.00279 1.01451 D26 2.96752 -0.00001 0.00000 0.00054 0.00054 2.96806 D27 -0.19366 0.00000 0.00000 0.00063 0.00064 -0.19303 D28 2.39328 -0.00001 0.00000 -0.00201 -0.00201 2.39127 D29 -0.72547 -0.00001 0.00000 -0.00185 -0.00185 -0.72732 D30 0.26361 0.00000 0.00000 0.00051 0.00052 0.26413 D31 -2.85513 0.00000 0.00000 0.00067 0.00067 -2.85446 D32 -2.85790 0.00000 0.00000 0.00042 0.00041 -2.85749 D33 0.30653 -0.00001 0.00000 0.00057 0.00057 0.30710 D34 -1.78551 0.00001 0.00000 0.00678 0.00680 -1.77871 D35 1.36990 0.00001 0.00000 0.00701 0.00702 1.37692 D36 0.01731 -0.00001 0.00000 0.00014 0.00013 0.01743 D37 -3.11047 -0.00001 0.00000 0.00036 0.00035 -3.11012 D38 3.13810 0.00000 0.00000 0.00024 0.00023 3.13833 D39 0.01033 0.00000 0.00000 0.00046 0.00046 0.01078 D40 3.13871 -0.00001 0.00000 0.00007 0.00007 3.13878 D41 -0.00204 0.00000 0.00000 0.00002 0.00002 -0.00202 D42 0.01107 -0.00001 0.00000 0.00023 0.00023 0.01130 D43 -3.12968 0.00000 0.00000 0.00018 0.00018 -3.12950 D44 -0.18426 0.00000 0.00000 -0.00061 -0.00061 -0.18487 D45 2.93498 0.00000 0.00000 -0.00076 -0.00076 2.93422 D46 2.97058 0.00000 0.00000 -0.00046 -0.00046 2.97012 D47 -0.19336 0.00001 0.00000 -0.00061 -0.00061 -0.19397 D48 0.00904 0.00000 0.00000 -0.00017 -0.00017 0.00887 D49 -3.13875 0.00000 0.00000 -0.00014 -0.00014 -3.13889 D50 -3.10883 0.00000 0.00000 -0.00001 -0.00001 -3.10884 D51 0.02656 0.00000 0.00000 0.00002 0.00002 0.02659 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.044018 0.001800 NO RMS Displacement 0.008742 0.001200 NO Predicted change in Energy=-2.483102D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.715064 -0.820409 0.713703 2 8 0 -2.576883 -0.035911 1.873321 3 8 0 -2.605536 -2.176479 0.356608 4 6 0 1.432110 2.136680 0.255379 5 6 0 0.910962 1.164907 1.028516 6 6 0 1.001921 -0.257571 0.654414 7 6 0 2.119698 0.542945 -1.457984 8 6 0 2.096326 1.810220 -1.002460 9 1 0 1.380762 3.187368 0.535583 10 1 0 0.411231 1.387325 1.972490 11 1 0 2.608146 0.279976 -2.395755 12 1 0 2.564325 2.628516 -1.546887 13 6 0 1.471563 -0.558567 -0.724343 14 6 0 1.300492 -1.758120 -1.302605 15 1 0 0.806217 -2.590435 -0.821691 16 6 0 0.692142 -1.216286 1.541915 17 1 0 0.352838 -1.007288 2.546979 18 1 0 0.766691 -2.274034 1.333844 19 1 0 1.638531 -1.990476 -2.301307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406856 0.000000 3 O 1.406570 2.623599 0.000000 4 C 5.114048 4.838379 5.908991 0.000000 5 C 4.145919 3.784273 4.897150 1.346729 0.000000 6 C 3.759824 3.787177 4.096907 2.465101 1.473659 7 C 5.472648 5.787101 5.745941 2.438930 2.833825 8 C 5.745859 5.789404 6.312554 1.459424 2.438521 9 H 5.733218 5.276554 6.685316 1.088621 2.134020 10 H 4.028939 3.311233 4.940917 2.133588 1.091003 11 H 6.262279 6.723788 6.386873 3.443679 3.922904 12 H 6.699052 6.725252 7.310180 2.184486 3.392413 13 C 4.434454 4.838486 4.517613 2.868060 2.521340 14 C 4.590151 5.299675 4.264395 4.196916 3.758983 15 H 4.229639 5.023351 3.633153 4.888500 4.187701 16 C 3.528697 3.491367 3.633401 3.666757 2.445719 17 H 3.578804 3.159217 3.862215 4.037423 2.708443 18 H 3.823639 4.059522 3.512324 4.589147 3.455482 19 H 5.423387 6.246404 5.011108 4.859287 4.644731 6 7 8 9 10 6 C 0.000000 7 C 2.520412 0.000000 8 C 2.866830 1.346861 0.000000 9 H 3.467743 3.393126 2.184981 0.000000 10 H 2.189045 3.924282 3.445100 2.498969 0.000000 11 H 3.488904 1.089564 2.131873 4.307220 5.013405 12 H 3.951750 2.134292 1.088591 2.459638 4.308409 13 C 1.487325 1.473647 2.465529 3.953187 3.490517 14 C 2.484093 2.447476 3.668309 5.276668 4.627187 15 H 2.767570 3.456613 4.589426 5.962827 4.877093 16 C 1.342667 3.759282 4.195869 4.569362 2.653883 17 H 2.136629 4.643785 4.855576 4.764187 2.463253 18 H 2.140814 4.190502 4.889518 5.553487 3.733600 19 H 3.484900 2.713106 4.042509 5.909692 5.584009 11 12 13 14 15 11 H 0.000000 12 H 2.497627 0.000000 13 C 2.188285 3.468170 0.000000 14 C 2.656834 4.571599 1.342601 0.000000 15 H 3.736828 5.554665 2.140245 1.080896 0.000000 16 C 4.627647 5.275250 2.485160 2.958880 2.736409 17 H 5.583375 5.905038 3.486322 4.034984 3.749646 18 H 4.880967 5.963648 2.770525 2.738974 2.178992 19 H 2.470633 4.770884 2.136600 1.079660 1.800544 16 17 18 19 16 C 0.000000 17 H 1.081185 0.000000 18 H 1.080593 1.802115 0.000000 19 H 4.033036 5.111315 3.748978 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 16 0 2.647637 -0.200533 -0.619502 2 8 0 2.605239 -1.423679 0.074300 3 8 0 2.948772 1.144373 -0.338458 4 6 0 -2.216364 -1.722190 -0.195783 5 6 0 -1.148497 -1.385558 0.552560 6 6 0 -0.811676 0.020675 0.836690 7 6 0 -2.764320 0.611890 -0.643215 8 6 0 -3.075113 -0.692299 -0.771798 9 1 0 -2.477655 -2.759998 -0.395224 10 1 0 -0.494427 -2.139622 0.992863 11 1 0 -3.391308 1.395038 -1.068323 12 1 0 -3.965326 -1.024368 -1.303100 13 6 0 -1.549977 1.055237 0.064209 14 6 0 -1.135367 2.329360 -0.021164 15 1 0 -0.237498 2.700626 0.452468 16 6 0 0.104524 0.326433 1.769345 17 1 0 0.643999 -0.418383 2.337831 18 1 0 0.371554 1.337938 2.039965 19 1 0 -1.662888 3.090459 -0.576245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5408252 0.5426761 0.4686755 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 320.4159000987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000172 -0.000043 -0.000766 Ang= 0.09 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) = -0.141135511818E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9996 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 16 0.000106069 -0.000128147 -0.000085055 2 8 -0.000018064 0.000107362 0.000106505 3 8 -0.000047768 0.000037138 -0.000025226 4 6 -0.000015888 -0.000067566 -0.000008986 5 6 0.000009991 0.000122919 0.000010609 6 6 -0.000014627 -0.000010572 0.000011887 7 6 -0.000008953 -0.000005835 -0.000000515 8 6 -0.000002254 0.000004665 0.000001767 9 1 0.000012406 0.000000389 0.000007990 10 1 -0.000020633 -0.000031298 -0.000005123 11 1 -0.000008176 -0.000001575 -0.000005707 12 1 -0.000002160 0.000001716 -0.000000965 13 6 -0.000021649 0.000011090 0.000000280 14 6 0.000020100 -0.000009545 0.000013543 15 1 0.000001878 -0.000000731 -0.000001225 16 6 0.000007380 -0.000031282 -0.000019454 17 1 -0.000002382 -0.000001287 -0.000003610 18 1 0.000006092 0.000003041 0.000002950 19 1 -0.000001362 -0.000000481 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128147 RMS 0.000039238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139359 RMS 0.000020478 Search for a saddle point. Step number 50 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00028 0.00008 0.00046 0.00147 0.00156 Eigenvalues --- 0.00317 0.00712 0.00911 0.01290 0.01640 Eigenvalues --- 0.01819 0.01842 0.01930 0.02127 0.02154 Eigenvalues --- 0.02444 0.02636 0.03224 0.04507 0.04695 Eigenvalues --- 0.07707 0.08579 0.08656 0.09963 0.10787 Eigenvalues --- 0.10955 0.11135 0.11313 0.11562 0.11870 Eigenvalues --- 0.13861 0.14861 0.18040 0.26028 0.26777 Eigenvalues --- 0.26998 0.27037 0.27435 0.27790 0.27926 Eigenvalues --- 0.28414 0.32929 0.35944 0.39296 0.41895 Eigenvalues --- 0.46582 0.51411 0.53007 0.63852 0.76288 Eigenvalues --- 0.78261 Eigenvectors required to have negative eigenvalues: R3 R4 D12 D9 D35 1 -0.52578 0.50367 -0.23265 -0.23182 0.22362 D34 A14 A13 A9 A2 1 0.22275 0.19995 -0.16587 -0.15686 0.14971 RFO step: Lambda0=1.676327126D-08 Lambda=-1.38783270D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01040212 RMS(Int)= 0.00011649 Iteration 2 RMS(Cart)= 0.00011280 RMS(Int)= 0.00002950 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65857 0.00014 0.00000 0.00114 0.00119 2.65976 R2 2.65803 -0.00003 0.00000 0.00004 0.00007 2.65810 R3 7.15124 -0.00003 0.00000 0.02692 0.02692 7.17816 R4 7.74203 -0.00001 0.00000 0.03108 0.03106 7.77309 R5 2.54495 -0.00004 0.00000 -0.00025 -0.00026 2.54469 R6 2.75791 0.00000 0.00000 0.00000 0.00000 2.75791 R7 2.05720 0.00000 0.00000 0.00010 0.00010 2.05730 R8 2.78481 0.00004 0.00000 -0.00034 -0.00037 2.78444 R9 2.06170 0.00000 0.00000 -0.00001 -0.00001 2.06168 R10 2.81064 -0.00001 0.00000 0.00000 0.00000 2.81064 R11 2.53727 0.00001 0.00000 0.00000 0.00000 2.53728 R12 2.54520 0.00000 0.00000 -0.00013 -0.00013 2.54507 R13 2.05898 0.00000 0.00000 0.00005 0.00005 2.05903 R14 2.78479 -0.00001 0.00000 -0.00005 -0.00004 2.78475 R15 2.05714 0.00000 0.00000 0.00001 0.00001 2.05715 R16 2.53715 0.00000 0.00000 -0.00001 -0.00001 2.53714 R17 2.04260 0.00000 0.00000 -0.00002 -0.00002 2.04257 R18 2.04026 0.00000 0.00000 0.00003 0.00003 2.04030 R19 2.04314 0.00000 0.00000 0.00005 0.00005 2.04320 R20 2.04203 0.00000 0.00000 -0.00006 -0.00006 2.04197 A1 2.40270 0.00005 0.00000 0.00024 0.00020 2.40290 A2 1.65435 -0.00003 0.00000 -0.01069 -0.01072 1.64363 A3 1.15769 -0.00002 0.00000 -0.00669 -0.00676 1.15094 A4 2.10540 0.00002 0.00000 0.00035 0.00033 2.10573 A5 2.12989 -0.00001 0.00000 -0.00004 -0.00003 2.12986 A6 2.04789 -0.00001 0.00000 -0.00031 -0.00030 2.04759 A7 2.36569 0.00000 0.00000 0.01034 0.01033 2.37602 A8 1.37685 0.00001 0.00000 -0.00112 -0.00121 1.37563 A9 0.98767 -0.00002 0.00000 -0.00887 -0.00877 0.97890 A10 2.12574 -0.00002 0.00000 -0.00023 -0.00020 2.12555 A11 2.12571 0.00003 0.00000 0.00135 0.00138 2.12709 A12 2.03164 -0.00001 0.00000 -0.00112 -0.00118 2.03046 A13 2.00008 0.00000 0.00000 -0.00586 -0.00593 1.99414 A14 1.68692 -0.00002 0.00000 0.00119 0.00127 1.68819 A15 1.05923 0.00001 0.00000 0.00432 0.00431 1.06354 A16 2.03775 0.00000 0.00000 0.00021 0.00020 2.03795 A17 2.10273 0.00004 0.00000 0.00013 0.00013 2.10285 A18 2.14254 -0.00004 0.00000 -0.00034 -0.00032 2.14221 A19 2.12465 0.00001 0.00000 0.00018 0.00018 2.12483 A20 2.12621 -0.00001 0.00000 -0.00005 -0.00005 2.12617 A21 2.03225 0.00000 0.00000 -0.00014 -0.00014 2.03211 A22 2.10583 0.00000 0.00000 -0.00010 -0.00010 2.10572 A23 2.04717 0.00000 0.00000 -0.00007 -0.00006 2.04710 A24 2.13019 0.00000 0.00000 0.00017 0.00017 2.13036 A25 2.03656 0.00001 0.00000 0.00016 0.00016 2.03672 A26 2.14105 -0.00001 0.00000 -0.00001 0.00000 2.14104 A27 2.10534 0.00000 0.00000 -0.00015 -0.00014 2.10520 A28 2.15870 0.00000 0.00000 0.00013 0.00013 2.15883 A29 2.15411 0.00000 0.00000 0.00008 0.00008 2.15419 A30 1.97036 0.00000 0.00000 -0.00021 -0.00021 1.97015 A31 2.15177 0.00000 0.00000 0.00015 0.00015 2.15192 A32 2.16006 0.00000 0.00000 0.00001 0.00001 2.16007 A33 1.97128 0.00000 0.00000 -0.00016 -0.00016 1.97112 D1 1.74419 0.00004 0.00000 0.02322 0.02318 1.76737 D2 -1.39015 -0.00005 0.00000 -0.01541 -0.01542 -1.40557 D3 1.43803 0.00000 0.00000 -0.01928 -0.01925 1.41877 D4 -0.73504 0.00002 0.00000 -0.02249 -0.02247 -0.75751 D5 -3.04340 0.00003 0.00000 -0.02969 -0.02972 -3.07312 D6 0.00061 -0.00003 0.00000 -0.02466 -0.02470 -0.02410 D7 -2.15476 -0.00002 0.00000 -0.02306 -0.02311 -2.17787 D8 1.96414 0.00001 0.00000 -0.02093 -0.02097 1.94317 D9 -1.86928 0.00002 0.00000 -0.00704 -0.00700 -1.87628 D10 0.01464 0.00000 0.00000 0.00088 0.00087 0.01550 D11 3.14073 0.00002 0.00000 0.00130 0.00130 -3.14116 D12 1.27463 0.00001 0.00000 -0.00700 -0.00696 1.26767 D13 -3.12464 0.00000 0.00000 0.00092 0.00091 -3.12373 D14 0.00145 0.00001 0.00000 0.00134 0.00133 0.00279 D15 0.08027 0.00000 0.00000 -0.00082 -0.00081 0.07946 D16 -3.06208 0.00000 0.00000 -0.00097 -0.00096 -3.06304 D17 -3.06354 0.00000 0.00000 -0.00086 -0.00084 -3.06438 D18 0.07730 0.00000 0.00000 -0.00100 -0.00100 0.07630 D19 0.25335 0.00002 0.00000 0.01476 0.01467 0.26802 D20 2.20690 0.00000 0.00000 0.01222 0.01217 2.21906 D21 -0.95418 0.00000 0.00000 0.01225 0.01222 -0.94197 D22 -2.14179 0.00002 0.00000 0.00285 0.00280 -2.13899 D23 -0.18825 0.00000 0.00000 0.00030 0.00030 -0.18795 D24 2.93386 0.00000 0.00000 0.00034 0.00035 2.93421 D25 1.01451 0.00001 0.00000 0.00242 0.00237 1.01688 D26 2.96806 -0.00001 0.00000 -0.00012 -0.00013 2.96793 D27 -0.19303 -0.00001 0.00000 -0.00008 -0.00008 -0.19310 D28 2.39127 -0.00001 0.00000 -0.00767 -0.00770 2.38357 D29 -0.72732 -0.00002 0.00000 -0.00813 -0.00816 -0.73548 D30 0.26413 0.00000 0.00000 -0.00148 -0.00147 0.26266 D31 -2.85446 -0.00001 0.00000 -0.00195 -0.00193 -2.85640 D32 -2.85749 0.00000 0.00000 -0.00152 -0.00152 -2.85901 D33 0.30710 -0.00001 0.00000 -0.00199 -0.00199 0.30511 D34 -1.77871 0.00001 0.00000 0.00508 0.00513 -1.77358 D35 1.37692 0.00001 0.00000 0.00549 0.00554 1.38246 D36 0.01743 0.00000 0.00000 -0.00020 -0.00023 0.01720 D37 -3.11012 0.00000 0.00000 0.00021 0.00018 -3.10994 D38 3.13833 0.00000 0.00000 -0.00016 -0.00018 3.13816 D39 0.01078 0.00000 0.00000 0.00025 0.00024 0.01102 D40 3.13878 0.00000 0.00000 -0.00036 -0.00037 3.13841 D41 -0.00202 0.00000 0.00000 -0.00020 -0.00020 -0.00223 D42 0.01130 0.00000 0.00000 -0.00049 -0.00049 0.01081 D43 -3.12950 0.00000 0.00000 -0.00034 -0.00033 -3.12983 D44 -0.18487 0.00001 0.00000 0.00165 0.00164 -0.18324 D45 2.93422 0.00001 0.00000 0.00211 0.00209 2.93631 D46 2.97012 0.00001 0.00000 0.00152 0.00152 2.97164 D47 -0.19397 0.00001 0.00000 0.00198 0.00198 -0.19199 D48 0.00887 0.00000 0.00000 0.00011 0.00011 0.00898 D49 -3.13889 0.00000 0.00000 -0.00013 -0.00013 -3.13902 D50 -3.10884 0.00000 0.00000 -0.00037 -0.00037 -3.10922 D51 0.02659 0.00000 0.00000 -0.00062 -0.00062 0.02597 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.059379 0.001800 NO RMS Displacement 0.010416 0.001200 NO Predicted change in Energy=-6.759100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.721438 -0.813669 0.727321 2 8 0 -2.578211 -0.055920 1.904743 3 8 0 -2.629469 -2.163182 0.341450 4 6 0 1.431488 2.137013 0.252111 5 6 0 0.909214 1.165667 1.024785 6 6 0 1.002189 -0.256818 0.651983 7 6 0 2.123447 0.542929 -1.458984 8 6 0 2.098083 1.810448 -1.004443 9 1 0 1.379451 3.187888 0.531693 10 1 0 0.406466 1.387140 1.967369 11 1 0 2.613328 0.279621 -2.395945 12 1 0 2.565957 2.628958 -1.548661 13 6 0 1.475745 -0.558736 -0.725234 14 6 0 1.308937 -1.759567 -1.302075 15 1 0 0.815524 -2.592401 -0.821203 16 6 0 0.690679 -1.215250 1.539186 17 1 0 0.348633 -1.006076 2.543313 18 1 0 0.766730 -2.273035 1.332004 19 1 0 1.649718 -1.992649 -2.299694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407486 0.000000 3 O 1.406606 2.624322 0.000000 4 C 5.116556 4.859818 5.915322 0.000000 5 C 4.145828 3.798518 4.906166 1.346591 0.000000 6 C 3.765787 3.798556 4.113343 2.464675 1.473462 7 C 5.485726 5.811958 5.758021 2.438802 2.833950 8 C 5.754371 5.815017 6.320673 1.459425 2.438631 9 H 5.733063 5.298173 6.688914 1.088674 2.133926 10 H 4.020580 3.315817 4.946241 2.134266 1.090995 11 H 6.277723 6.749858 6.399027 3.443668 3.923070 12 H 6.707334 6.752558 7.316391 2.184448 3.392440 13 C 4.448736 4.858412 4.534848 2.867791 2.521327 14 C 4.610542 5.319400 4.286621 4.196886 3.759129 15 H 4.251108 5.038051 3.661143 4.888638 4.188022 16 C 3.530288 3.487595 3.654658 3.666473 2.445635 17 H 3.572140 3.142767 3.880230 4.037473 2.708624 18 H 3.829191 4.053672 3.539411 4.588746 3.455337 19 H 5.446083 6.269258 5.031517 4.859366 4.644940 6 7 8 9 10 6 C 0.000000 7 C 2.520515 0.000000 8 C 2.866761 1.346794 0.000000 9 H 3.467390 3.392953 2.184831 0.000000 10 H 2.188087 3.924361 3.445639 2.500111 0.000000 11 H 3.489041 1.089593 2.131944 4.307149 5.013517 12 H 3.951697 2.134332 1.088595 2.459283 4.309058 13 C 1.487325 1.473626 2.465420 3.953015 3.489972 14 C 2.484088 2.447353 3.668289 5.276835 4.626606 15 H 2.767684 3.456548 4.589512 5.963228 4.876496 16 C 1.342669 3.759394 4.195913 4.569143 2.652650 17 H 2.136739 4.644110 4.855920 4.764297 2.462222 18 H 2.140794 4.190459 4.889409 5.553161 3.732340 19 H 3.484939 2.713000 4.042555 5.909971 5.583590 11 12 13 14 15 11 H 0.000000 12 H 2.497903 0.000000 13 C 2.188199 3.468139 0.000000 14 C 2.656366 4.571658 1.342596 0.000000 15 H 3.736366 5.554801 2.140303 1.080882 0.000000 16 C 4.627794 5.275359 2.484942 2.958258 2.735612 17 H 5.583738 5.905443 3.486244 4.034469 3.748918 18 H 4.880941 5.963639 2.770153 2.737883 2.177309 19 H 2.470024 4.771037 2.136656 1.079678 1.800422 16 17 18 19 16 C 0.000000 17 H 1.081212 0.000000 18 H 1.080563 1.802016 0.000000 19 H 4.032507 5.110858 3.748001 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 16 0 2.652909 -0.199619 -0.617012 2 8 0 2.626952 -1.410781 0.099529 3 8 0 2.952496 1.151457 -0.365254 4 6 0 -2.213078 -1.726387 -0.204340 5 6 0 -1.145460 -1.388487 0.543540 6 6 0 -0.815220 0.017769 0.834186 7 6 0 -2.773149 0.606965 -0.639706 8 6 0 -3.077679 -0.698025 -0.774305 9 1 0 -2.470159 -2.764480 -0.408014 10 1 0 -0.485751 -2.140529 0.978841 11 1 0 -3.404211 1.389244 -1.060434 12 1 0 -3.966786 -1.032037 -1.306246 13 6 0 -1.560438 1.052751 0.068941 14 6 0 -1.153531 2.329838 -0.008769 15 1 0 -0.257419 2.703571 0.466221 16 6 0 0.101578 0.323528 1.766255 17 1 0 0.646211 -0.421263 2.329887 18 1 0 0.363858 1.334982 2.041549 19 1 0 -1.686014 3.091303 -0.558621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5413402 0.5400037 0.4666818 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 320.2228505019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000108 0.000066 -0.001438 Ang= -0.17 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) = -0.141133541745E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9996 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 16 0.000138698 0.000155642 0.000363130 2 8 -0.000048595 -0.000256900 -0.000415461 3 8 -0.000038059 0.000117556 0.000041763 4 6 0.000015872 0.000137731 -0.000008386 5 6 -0.000101942 0.000016290 0.000089217 6 6 -0.000002197 -0.000210524 -0.000078468 7 6 -0.000002227 -0.000064879 -0.000030941 8 6 0.000005851 0.000056453 0.000030345 9 1 -0.000007905 -0.000003474 0.000005479 10 1 0.000046640 0.000110369 0.000006201 11 1 -0.000003486 0.000016642 -0.000002175 12 1 -0.000001020 -0.000005514 -0.000005727 13 6 -0.000008308 -0.000010521 -0.000003776 14 6 0.000006849 -0.000037113 -0.000013029 15 1 0.000000307 0.000007760 0.000003314 16 6 -0.000005435 -0.000052532 0.000019623 17 1 -0.000012472 0.000012413 -0.000001564 18 1 0.000011108 0.000002626 -0.000000258 19 1 0.000006319 0.000007976 0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415461 RMS 0.000098359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448624 RMS 0.000056550 Search for a saddle point. Step number 51 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00021 0.00006 0.00043 0.00147 0.00156 Eigenvalues --- 0.00296 0.00713 0.00910 0.01288 0.01641 Eigenvalues --- 0.01819 0.01840 0.01930 0.02081 0.02127 Eigenvalues --- 0.02443 0.02635 0.03224 0.04461 0.04690 Eigenvalues --- 0.07687 0.08579 0.08656 0.09919 0.10783 Eigenvalues --- 0.10955 0.11135 0.11312 0.11562 0.11874 Eigenvalues --- 0.13855 0.14862 0.18040 0.26027 0.26777 Eigenvalues --- 0.26998 0.27037 0.27433 0.27790 0.27926 Eigenvalues --- 0.28414 0.32907 0.35945 0.39286 0.41852 Eigenvalues --- 0.46561 0.51398 0.53008 0.63851 0.76287 Eigenvalues --- 0.78261 Eigenvectors required to have negative eigenvalues: R4 R3 D12 D9 D35 1 0.59934 -0.38283 -0.23641 -0.23627 0.21827 D34 A14 A9 A13 D21 1 0.21606 0.18814 -0.17069 -0.16371 0.15801 RFO step: Lambda0=1.514312348D-07 Lambda=-1.85486736D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00784821 RMS(Int)= 0.00003007 Iteration 2 RMS(Cart)= 0.00002949 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65976 -0.00045 0.00000 -0.00078 -0.00077 2.65899 R2 2.65810 -0.00009 0.00000 -0.00004 -0.00004 2.65807 R3 7.17816 -0.00003 0.00000 -0.02766 -0.02766 7.15050 R4 7.77309 -0.00004 0.00000 -0.03639 -0.03640 7.73670 R5 2.54469 0.00007 0.00000 0.00018 0.00018 2.54487 R6 2.75791 0.00001 0.00000 0.00007 0.00007 2.75798 R7 2.05730 0.00000 0.00000 -0.00007 -0.00007 2.05723 R8 2.78444 0.00021 0.00000 0.00027 0.00027 2.78471 R9 2.06168 0.00001 0.00000 0.00000 0.00000 2.06168 R10 2.81064 0.00002 0.00000 -0.00002 -0.00002 2.81062 R11 2.53728 0.00004 0.00000 -0.00003 -0.00003 2.53724 R12 2.54507 0.00010 0.00000 0.00007 0.00007 2.54514 R13 2.05903 0.00000 0.00000 -0.00005 -0.00005 2.05898 R14 2.78475 0.00004 0.00000 0.00005 0.00005 2.78480 R15 2.05715 0.00000 0.00000 -0.00001 -0.00001 2.05713 R16 2.53714 0.00002 0.00000 -0.00003 -0.00003 2.53711 R17 2.04257 0.00000 0.00000 0.00004 0.00004 2.04261 R18 2.04030 0.00000 0.00000 -0.00002 -0.00002 2.04028 R19 2.04320 0.00000 0.00000 -0.00002 -0.00002 2.04317 R20 2.04197 0.00000 0.00000 0.00004 0.00004 2.04201 A1 2.40290 0.00004 0.00000 -0.00011 -0.00012 2.40278 A2 1.64363 0.00007 0.00000 0.00360 0.00359 1.64723 A3 1.15094 -0.00001 0.00000 0.00485 0.00483 1.15577 A4 2.10573 -0.00005 0.00000 -0.00020 -0.00020 2.10552 A5 2.12986 0.00002 0.00000 0.00003 0.00003 2.12989 A6 2.04759 0.00004 0.00000 0.00017 0.00017 2.04777 A7 2.37602 -0.00001 0.00000 -0.00587 -0.00589 2.37014 A8 1.37563 -0.00004 0.00000 0.00119 0.00118 1.37681 A9 0.97890 0.00008 0.00000 0.00466 0.00468 0.98358 A10 2.12555 0.00003 0.00000 -0.00005 -0.00005 2.12550 A11 2.12709 -0.00009 0.00000 -0.00076 -0.00075 2.12634 A12 2.03046 0.00006 0.00000 0.00081 0.00079 2.03125 A13 1.99414 -0.00004 0.00000 0.00284 0.00283 1.99697 A14 1.68819 0.00005 0.00000 -0.00367 -0.00365 1.68454 A15 1.06354 0.00000 0.00000 0.00166 0.00165 1.06519 A16 2.03795 -0.00002 0.00000 -0.00024 -0.00024 2.03771 A17 2.10285 0.00000 0.00000 0.00004 0.00004 2.10289 A18 2.14221 0.00003 0.00000 0.00019 0.00019 2.14241 A19 2.12483 -0.00003 0.00000 -0.00002 -0.00002 2.12480 A20 2.12617 0.00004 0.00000 -0.00009 -0.00009 2.12608 A21 2.03211 0.00000 0.00000 0.00011 0.00011 2.03222 A22 2.10572 0.00002 0.00000 0.00006 0.00006 2.10578 A23 2.04710 0.00000 0.00000 0.00002 0.00002 2.04712 A24 2.13036 -0.00002 0.00000 -0.00008 -0.00008 2.13028 A25 2.03672 -0.00002 0.00000 -0.00027 -0.00027 2.03645 A26 2.14104 0.00002 0.00000 -0.00001 -0.00001 2.14104 A27 2.10520 0.00000 0.00000 0.00027 0.00027 2.10547 A28 2.15883 0.00000 0.00000 -0.00010 -0.00010 2.15873 A29 2.15419 -0.00001 0.00000 -0.00003 -0.00003 2.15416 A30 1.97015 0.00001 0.00000 0.00013 0.00013 1.97028 A31 2.15192 -0.00001 0.00000 -0.00007 -0.00007 2.15185 A32 2.16007 0.00000 0.00000 -0.00004 -0.00004 2.16002 A33 1.97112 0.00001 0.00000 0.00012 0.00012 1.97124 D1 1.76737 0.00006 0.00000 -0.01299 -0.01300 1.75437 D2 -1.40557 -0.00005 0.00000 0.00866 0.00866 -1.39691 D3 1.41877 0.00001 0.00000 0.00836 0.00837 1.42714 D4 -0.75751 0.00001 0.00000 0.00992 0.00992 -0.74759 D5 -3.07312 -0.00004 0.00000 0.01416 0.01415 -3.05898 D6 -0.02410 -0.00001 0.00000 0.01041 0.01039 -0.01370 D7 -2.17787 0.00000 0.00000 0.01171 0.01170 -2.16617 D8 1.94317 0.00000 0.00000 0.00971 0.00970 1.95287 D9 -1.87628 0.00003 0.00000 0.00349 0.00349 -1.87279 D10 0.01550 -0.00001 0.00000 -0.00037 -0.00037 0.01514 D11 -3.14116 -0.00001 0.00000 -0.00082 -0.00082 3.14120 D12 1.26767 0.00003 0.00000 0.00351 0.00351 1.27118 D13 -3.12373 -0.00001 0.00000 -0.00035 -0.00035 -3.12408 D14 0.00279 -0.00001 0.00000 -0.00080 -0.00080 0.00199 D15 0.07946 0.00001 0.00000 0.00128 0.00128 0.08074 D16 -3.06304 0.00000 0.00000 0.00140 0.00140 -3.06164 D17 -3.06438 0.00001 0.00000 0.00126 0.00126 -3.06312 D18 0.07630 0.00000 0.00000 0.00138 0.00138 0.07768 D19 0.26802 -0.00004 0.00000 -0.00564 -0.00567 0.26235 D20 2.21906 -0.00003 0.00000 -0.00857 -0.00859 2.21047 D21 -0.94197 -0.00002 0.00000 -0.00893 -0.00894 -0.95091 D22 -2.13899 -0.00002 0.00000 0.00083 0.00082 -2.13818 D23 -0.18795 0.00000 0.00000 -0.00211 -0.00211 -0.19005 D24 2.93421 0.00001 0.00000 -0.00246 -0.00246 2.93175 D25 1.01688 -0.00001 0.00000 0.00127 0.00126 1.01814 D26 2.96793 0.00001 0.00000 -0.00166 -0.00166 2.96627 D27 -0.19310 0.00001 0.00000 -0.00202 -0.00202 -0.19512 D28 2.38357 -0.00003 0.00000 0.00448 0.00448 2.38806 D29 -0.73548 -0.00003 0.00000 0.00503 0.00503 -0.73045 D30 0.26266 0.00000 0.00000 0.00360 0.00360 0.26626 D31 -2.85640 0.00000 0.00000 0.00415 0.00415 -2.85225 D32 -2.85901 -0.00001 0.00000 0.00397 0.00397 -2.85505 D33 0.30511 -0.00001 0.00000 0.00452 0.00451 0.30963 D34 -1.77358 0.00004 0.00000 -0.00376 -0.00375 -1.77733 D35 1.38246 0.00004 0.00000 -0.00407 -0.00405 1.37841 D36 0.01720 -0.00001 0.00000 0.00054 0.00053 0.01773 D37 -3.10994 -0.00001 0.00000 0.00023 0.00023 -3.10971 D38 3.13816 -0.00001 0.00000 0.00015 0.00015 3.13831 D39 0.01102 -0.00001 0.00000 -0.00015 -0.00015 0.01087 D40 3.13841 -0.00001 0.00000 0.00023 0.00023 3.13864 D41 -0.00223 0.00000 0.00000 0.00010 0.00010 -0.00212 D42 0.01081 0.00000 0.00000 0.00045 0.00045 0.01126 D43 -3.12983 0.00001 0.00000 0.00032 0.00032 -3.12951 D44 -0.18324 -0.00001 0.00000 -0.00290 -0.00290 -0.18614 D45 2.93631 -0.00001 0.00000 -0.00344 -0.00344 2.93287 D46 2.97164 0.00000 0.00000 -0.00269 -0.00269 2.96895 D47 -0.19199 0.00000 0.00000 -0.00323 -0.00323 -0.19522 D48 0.00898 0.00000 0.00000 0.00008 0.00008 0.00907 D49 -3.13902 0.00000 0.00000 0.00007 0.00007 -3.13895 D50 -3.10922 0.00000 0.00000 0.00066 0.00066 -3.10856 D51 0.02597 0.00000 0.00000 0.00064 0.00064 0.02661 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.042139 0.001800 NO RMS Displacement 0.007847 0.001200 NO Predicted change in Energy=-8.542415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.711014 -0.813896 0.715746 2 8 0 -2.573144 -0.044154 1.885515 3 8 0 -2.607170 -2.166071 0.342481 4 6 0 1.429507 2.136291 0.253957 5 6 0 0.908175 1.164778 1.027225 6 6 0 1.001549 -0.257849 0.654499 7 6 0 2.120326 0.541971 -1.457522 8 6 0 2.095706 1.809472 -1.002782 9 1 0 1.376948 3.187191 0.533208 10 1 0 0.406513 1.386952 1.970223 11 1 0 2.610084 0.278539 -2.394484 12 1 0 2.564038 2.627737 -1.546965 13 6 0 1.471648 -0.559304 -0.723993 14 6 0 1.300413 -1.758914 -1.302039 15 1 0 0.805513 -2.590921 -0.821219 16 6 0 0.693835 -1.216391 1.542879 17 1 0 0.354218 -1.007270 2.547829 18 1 0 0.770615 -2.274152 1.335738 19 1 0 1.638712 -1.991648 -2.300575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407079 0.000000 3 O 1.406587 2.623861 0.000000 4 C 5.104975 4.841233 5.900247 0.000000 5 C 4.136508 3.783882 4.890918 1.346688 0.000000 6 C 3.754473 3.786753 4.094084 2.464850 1.473604 7 C 5.468392 5.792072 5.737832 2.438903 2.833931 8 C 5.739335 5.794511 6.303311 1.459461 2.438604 9 H 5.723063 5.279541 6.675851 1.088639 2.134000 10 H 4.017016 3.306599 4.935160 2.133915 1.090995 11 H 6.259475 6.729664 6.378623 3.443726 3.923010 12 H 6.692598 6.731386 7.300136 2.184490 3.392430 13 C 4.430838 4.840997 4.511742 2.867821 2.521255 14 C 4.588689 5.301448 4.259041 4.196476 3.758630 15 H 4.229189 5.022724 3.630578 4.887935 4.187190 16 C 3.526918 3.487792 3.638610 3.666472 2.445774 17 H 3.576251 3.152095 3.869910 4.037334 2.708670 18 H 3.826026 4.056583 3.522452 4.588725 3.455480 19 H 5.422675 6.249465 5.004366 4.858938 4.644455 6 7 8 9 10 6 C 0.000000 7 C 2.520319 0.000000 8 C 2.866632 1.346831 0.000000 9 H 3.467554 3.393053 2.184946 0.000000 10 H 2.188736 3.924358 3.445382 2.499523 0.000000 11 H 3.488753 1.089567 2.131942 4.307234 5.013479 12 H 3.951508 2.134315 1.088589 2.459531 4.308720 13 C 1.487316 1.473654 2.465416 3.952942 3.490161 14 C 2.484061 2.447550 3.668164 5.276168 4.626362 15 H 2.767562 3.456679 4.589229 5.962180 4.875943 16 C 1.342651 3.758873 4.195413 4.569203 2.653785 17 H 2.136671 4.643503 4.855271 4.764260 2.463465 18 H 2.140770 4.189818 4.888817 5.553193 3.733473 19 H 3.484896 2.713285 4.042477 5.909248 5.583275 11 12 13 14 15 11 H 0.000000 12 H 2.497827 0.000000 13 C 2.188277 3.468116 0.000000 14 C 2.657044 4.571590 1.342580 0.000000 15 H 3.737036 5.554593 2.140247 1.080903 0.000000 16 C 4.627057 5.274667 2.485049 2.959025 2.736926 17 H 5.582892 5.904566 3.486279 4.035063 3.749947 18 H 4.880004 5.962789 2.770315 2.739348 2.180373 19 H 2.471058 4.771045 2.136616 1.079668 1.800512 16 17 18 19 16 C 0.000000 17 H 1.081201 0.000000 18 H 1.080583 1.802093 0.000000 19 H 4.033107 5.111354 3.749156 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 16 0 2.643420 -0.200309 -0.619296 2 8 0 2.612034 -1.417654 0.085655 3 8 0 2.940854 1.148361 -0.352626 4 6 0 -2.210999 -1.723639 -0.201155 5 6 0 -1.143417 -1.387255 0.547633 6 6 0 -0.810239 0.018755 0.836834 7 6 0 -2.764466 0.610638 -0.640556 8 6 0 -3.072595 -0.693764 -0.773024 9 1 0 -2.470115 -2.761340 -0.404060 10 1 0 -0.486708 -2.140879 0.984731 11 1 0 -3.393381 1.393925 -1.062556 12 1 0 -3.962592 -1.026116 -1.304505 13 6 0 -1.550329 1.054115 0.067154 14 6 0 -1.137391 2.328933 -0.015581 15 1 0 -0.239606 2.700248 0.458187 16 6 0 0.104071 0.323761 1.771563 17 1 0 0.644924 -0.421504 2.338179 18 1 0 0.368005 1.335046 2.045971 19 1 0 -1.666155 3.090649 -0.568646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5401237 0.5434182 0.4693585 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 320.4580375117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000162 -0.000208 0.000846 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) = -0.141144474137E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 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 16 0.000110917 -0.000036868 0.000061072 2 8 -0.000026386 -0.000015744 -0.000069442 3 8 -0.000046686 0.000065591 0.000000699 4 6 -0.000006454 0.000000849 -0.000006103 5 6 -0.000022212 0.000084533 0.000021165 6 6 -0.000003553 -0.000078345 -0.000010511 7 6 -0.000009795 -0.000037321 -0.000012246 8 6 -0.000001714 0.000030949 0.000023983 9 1 0.000004222 -0.000001366 0.000006359 10 1 0.000008170 0.000021380 -0.000001239 11 1 -0.000007442 0.000006107 -0.000004948 12 1 -0.000002428 -0.000000979 -0.000003133 13 6 -0.000015944 0.000010053 -0.000004417 14 6 0.000018437 -0.000018158 0.000004062 15 1 -0.000000055 0.000001556 0.000001423 16 6 -0.000002743 -0.000042130 -0.000005400 17 1 -0.000004919 0.000004111 -0.000002799 18 1 0.000007125 0.000002381 0.000000820 19 1 0.000001460 0.000003402 0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110917 RMS 0.000029900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097476 RMS 0.000017565 Search for a saddle point. Step number 52 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00028 0.00009 0.00034 0.00148 0.00155 Eigenvalues --- 0.00275 0.00719 0.00908 0.01282 0.01640 Eigenvalues --- 0.01819 0.01842 0.01929 0.02003 0.02127 Eigenvalues --- 0.02443 0.02635 0.03224 0.04444 0.04688 Eigenvalues --- 0.07698 0.08579 0.08656 0.09939 0.10783 Eigenvalues --- 0.10960 0.11135 0.11313 0.11562 0.11880 Eigenvalues --- 0.13861 0.14859 0.18040 0.26022 0.26777 Eigenvalues --- 0.26998 0.27037 0.27434 0.27790 0.27926 Eigenvalues --- 0.28414 0.32853 0.35940 0.39290 0.41864 Eigenvalues --- 0.46571 0.51397 0.53004 0.63849 0.76285 Eigenvalues --- 0.78259 Eigenvectors required to have negative eigenvalues: R4 R3 D9 D12 D35 1 0.50972 -0.46396 -0.24209 -0.24156 0.21640 D34 D5 A14 A9 A13 1 0.21431 -0.19333 0.17863 -0.17558 -0.16610 RFO step: Lambda0=9.950240591D-08 Lambda=-1.84315960D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01353037 RMS(Int)= 0.00003406 Iteration 2 RMS(Cart)= 0.00004505 RMS(Int)= 0.00000866 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65899 -0.00006 0.00000 0.00037 0.00037 2.65937 R2 2.65807 -0.00005 0.00000 0.00007 0.00006 2.65813 R3 7.15050 -0.00003 0.00000 -0.05737 -0.05737 7.09313 R4 7.73670 -0.00002 0.00000 -0.06218 -0.06218 7.67452 R5 2.54487 -0.00001 0.00000 -0.00008 -0.00008 2.54479 R6 2.75798 -0.00001 0.00000 0.00019 0.00019 2.75817 R7 2.05723 0.00000 0.00000 0.00000 0.00000 2.05723 R8 2.78471 0.00010 0.00000 -0.00008 -0.00008 2.78463 R9 2.06168 0.00000 0.00000 0.00002 0.00002 2.06170 R10 2.81062 0.00000 0.00000 -0.00002 -0.00002 2.81060 R11 2.53724 0.00002 0.00000 -0.00010 -0.00010 2.53714 R12 2.54514 0.00004 0.00000 -0.00003 -0.00003 2.54511 R13 2.05898 0.00000 0.00000 -0.00006 -0.00006 2.05893 R14 2.78480 0.00000 0.00000 0.00006 0.00006 2.78487 R15 2.05713 0.00000 0.00000 -0.00002 -0.00002 2.05711 R16 2.53711 0.00001 0.00000 -0.00012 -0.00012 2.53699 R17 2.04261 0.00000 0.00000 0.00009 0.00009 2.04270 R18 2.04028 0.00000 0.00000 -0.00002 -0.00002 2.04026 R19 2.04317 0.00000 0.00000 -0.00007 -0.00007 2.04310 R20 2.04201 0.00000 0.00000 0.00005 0.00005 2.04205 A1 2.40278 0.00005 0.00000 0.00015 0.00013 2.40291 A2 1.64723 0.00001 0.00000 -0.00102 -0.00104 1.64619 A3 1.15577 -0.00002 0.00000 0.00663 0.00662 1.16239 A4 2.10552 -0.00001 0.00000 0.00004 0.00003 2.10555 A5 2.12989 0.00000 0.00000 0.00005 0.00005 2.12994 A6 2.04777 0.00001 0.00000 -0.00008 -0.00008 2.04769 A7 2.37014 0.00000 0.00000 -0.01026 -0.01029 2.35985 A8 1.37681 -0.00001 0.00000 0.00772 0.00774 1.38455 A9 0.98358 0.00002 0.00000 0.00008 0.00011 0.98368 A10 2.12550 0.00000 0.00000 -0.00049 -0.00048 2.12502 A11 2.12634 -0.00002 0.00000 0.00059 0.00059 2.12693 A12 2.03125 0.00002 0.00000 -0.00010 -0.00011 2.03114 A13 1.99697 -0.00001 0.00000 -0.00398 -0.00399 1.99298 A14 1.68454 0.00000 0.00000 -0.00625 -0.00625 1.67828 A15 1.06519 0.00000 0.00000 0.01157 0.01157 1.07676 A16 2.03771 -0.00001 0.00000 -0.00040 -0.00043 2.03728 A17 2.10289 0.00003 0.00000 0.00043 0.00045 2.10335 A18 2.14241 -0.00001 0.00000 -0.00004 -0.00004 2.14237 A19 2.12480 -0.00001 0.00000 0.00033 0.00033 2.12513 A20 2.12608 0.00001 0.00000 -0.00041 -0.00041 2.12566 A21 2.03222 0.00000 0.00000 0.00008 0.00008 2.03230 A22 2.10578 0.00001 0.00000 -0.00006 -0.00007 2.10571 A23 2.04712 0.00000 0.00000 -0.00005 -0.00004 2.04708 A24 2.13028 -0.00001 0.00000 0.00011 0.00011 2.13040 A25 2.03645 0.00000 0.00000 -0.00051 -0.00051 2.03593 A26 2.14104 0.00000 0.00000 -0.00006 -0.00006 2.14098 A27 2.10547 0.00000 0.00000 0.00056 0.00056 2.10603 A28 2.15873 0.00000 0.00000 -0.00012 -0.00012 2.15861 A29 2.15416 0.00000 0.00000 0.00009 0.00009 2.15425 A30 1.97028 0.00000 0.00000 0.00003 0.00003 1.97031 A31 2.15185 0.00000 0.00000 0.00011 0.00011 2.15196 A32 2.16002 0.00000 0.00000 -0.00012 -0.00012 2.15990 A33 1.97124 0.00000 0.00000 0.00001 0.00001 1.97125 D1 1.75437 0.00005 0.00000 -0.01205 -0.01206 1.74231 D2 -1.39691 -0.00004 0.00000 0.00742 0.00742 -1.38949 D3 1.42714 0.00001 0.00000 0.00866 0.00864 1.43578 D4 -0.74759 0.00002 0.00000 0.00564 0.00564 -0.74195 D5 -3.05898 0.00000 0.00000 0.01420 0.01421 -3.04477 D6 -0.01370 -0.00002 0.00000 0.00601 0.00601 -0.00769 D7 -2.16617 -0.00001 0.00000 0.01208 0.01205 -2.15413 D8 1.95287 0.00001 0.00000 0.01116 0.01115 1.96402 D9 -1.87279 0.00002 0.00000 -0.00202 -0.00202 -1.87481 D10 0.01514 0.00000 0.00000 0.00064 0.00065 0.01578 D11 3.14120 0.00001 0.00000 0.00073 0.00073 -3.14125 D12 1.27118 0.00002 0.00000 -0.00213 -0.00214 1.26905 D13 -3.12408 0.00000 0.00000 0.00053 0.00053 -3.12355 D14 0.00199 0.00000 0.00000 0.00061 0.00062 0.00260 D15 0.08074 0.00000 0.00000 0.00255 0.00255 0.08329 D16 -3.06164 0.00000 0.00000 0.00242 0.00242 -3.05922 D17 -3.06312 0.00000 0.00000 0.00266 0.00266 -3.06046 D18 0.07768 0.00000 0.00000 0.00253 0.00253 0.08021 D19 0.26235 0.00000 0.00000 -0.00220 -0.00222 0.26013 D20 2.21047 -0.00001 0.00000 -0.01356 -0.01357 2.19691 D21 -0.95091 -0.00001 0.00000 -0.01426 -0.01426 -0.96518 D22 -2.13818 0.00001 0.00000 0.00527 0.00525 -2.13293 D23 -0.19005 0.00000 0.00000 -0.00609 -0.00609 -0.19615 D24 2.93175 0.00000 0.00000 -0.00679 -0.00679 2.92495 D25 1.01814 0.00001 0.00000 0.00518 0.00517 1.02331 D26 2.96627 0.00000 0.00000 -0.00618 -0.00618 2.96009 D27 -0.19512 0.00000 0.00000 -0.00688 -0.00688 -0.20200 D28 2.38806 -0.00002 0.00000 -0.00080 -0.00079 2.38727 D29 -0.73045 -0.00002 0.00000 -0.00019 -0.00018 -0.73063 D30 0.26626 0.00000 0.00000 0.00830 0.00830 0.27457 D31 -2.85225 -0.00001 0.00000 0.00892 0.00891 -2.84333 D32 -2.85505 -0.00001 0.00000 0.00901 0.00901 -2.84604 D33 0.30963 -0.00001 0.00000 0.00963 0.00963 0.31925 D34 -1.77733 0.00002 0.00000 0.00015 0.00015 -1.77719 D35 1.37841 0.00002 0.00000 -0.00025 -0.00025 1.37816 D36 0.01773 -0.00001 0.00000 0.00056 0.00057 0.01830 D37 -3.10971 0.00000 0.00000 0.00016 0.00017 -3.10954 D38 3.13831 0.00000 0.00000 -0.00018 -0.00018 3.13813 D39 0.01087 0.00000 0.00000 -0.00058 -0.00058 0.01029 D40 3.13864 -0.00001 0.00000 -0.00022 -0.00022 3.13842 D41 -0.00212 0.00000 0.00000 -0.00008 -0.00008 -0.00220 D42 0.01126 0.00000 0.00000 0.00012 0.00012 0.01138 D43 -3.12951 0.00000 0.00000 0.00026 0.00026 -3.12925 D44 -0.18614 0.00000 0.00000 -0.00556 -0.00556 -0.19170 D45 2.93287 0.00000 0.00000 -0.00617 -0.00617 2.92670 D46 2.96895 0.00000 0.00000 -0.00525 -0.00525 2.96371 D47 -0.19522 0.00001 0.00000 -0.00585 -0.00585 -0.20108 D48 0.00907 0.00000 0.00000 0.00049 0.00049 0.00956 D49 -3.13895 0.00000 0.00000 0.00010 0.00010 -3.13885 D50 -3.10856 0.00000 0.00000 0.00114 0.00114 -3.10742 D51 0.02661 0.00000 0.00000 0.00076 0.00075 0.02737 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.055073 0.001800 NO RMS Displacement 0.013525 0.001200 NO Predicted change in Energy=-8.767015D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.692165 -0.798506 0.697761 2 8 0 -2.562388 -0.020195 1.863015 3 8 0 -2.578026 -2.152282 0.333278 4 6 0 1.419961 2.132778 0.256027 5 6 0 0.901986 1.160228 1.030171 6 6 0 1.001795 -0.262293 0.658876 7 6 0 2.114752 0.539631 -1.454972 8 6 0 2.087841 1.807063 -1.000223 9 1 0 1.363355 3.183805 0.534004 10 1 0 0.398489 1.381011 1.972529 11 1 0 2.605461 0.276652 -2.391527 12 1 0 2.555292 2.626129 -1.543931 13 6 0 1.466734 -0.562239 -0.721684 14 6 0 1.290858 -1.760345 -1.301311 15 1 0 0.795179 -2.591911 -0.820423 16 6 0 0.705090 -1.221807 1.549865 17 1 0 0.369460 -1.013926 2.556368 18 1 0 0.787388 -2.279272 1.343205 19 1 0 1.625409 -1.992158 -2.301310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407276 0.000000 3 O 1.406622 2.624144 0.000000 4 C 5.069234 4.803833 5.861024 0.000000 5 C 4.106709 3.753521 4.854778 1.346644 0.000000 6 C 3.732878 3.769876 4.061181 2.464450 1.473563 7 C 5.434272 5.761777 5.697929 2.438928 2.834056 8 C 5.702683 5.758614 6.262982 1.459560 2.438677 9 H 5.686199 5.238640 6.636912 1.088638 2.133988 10 H 3.990923 3.277524 4.902137 2.134230 1.091006 11 H 6.226115 6.700441 6.339780 3.443858 3.923079 12 H 6.655007 6.693353 7.260033 2.184542 3.392387 13 C 4.400805 4.817500 4.472277 2.867268 2.520879 14 C 4.559155 5.280964 4.218265 4.195042 3.757230 15 H 4.205086 5.008774 3.592048 4.885876 4.185052 16 C 3.527975 3.495476 3.622806 3.665829 2.446005 17 H 3.588088 3.172377 3.863374 4.036938 2.709208 18 H 3.836217 4.073651 3.515977 4.587842 3.455616 19 H 5.390796 6.226386 4.963422 4.857703 4.643236 6 7 8 9 10 6 C 0.000000 7 C 2.519941 0.000000 8 C 2.866066 1.346813 0.000000 9 H 3.467262 3.392975 2.184983 0.000000 10 H 2.188632 3.924441 3.445676 2.500077 0.000000 11 H 3.488146 1.089536 2.132092 4.307331 5.013514 12 H 3.950784 2.134354 1.088577 2.459580 4.309015 13 C 1.487307 1.473688 2.465147 3.952251 3.489434 14 C 2.483959 2.447918 3.667729 5.274302 4.624118 15 H 2.767334 3.456947 4.588494 5.959547 4.872582 16 C 1.342596 3.757506 4.193924 4.568885 2.654678 17 H 2.136651 4.642244 4.853879 4.764318 2.465245 18 H 2.140674 4.187828 4.886815 5.552635 3.734296 19 H 3.484828 2.713982 4.042369 5.907476 5.581156 11 12 13 14 15 11 H 0.000000 12 H 2.498196 0.000000 13 C 2.188336 3.467960 0.000000 14 C 2.658215 4.571522 1.342519 0.000000 15 H 3.738201 5.554225 2.140165 1.080950 0.000000 16 C 4.625079 5.272707 2.484968 2.960127 2.739263 17 H 5.580946 5.902569 3.486209 4.035815 3.751532 18 H 4.877126 5.960202 2.770105 2.741575 2.186113 19 H 2.473083 4.771466 2.136601 1.079657 1.800559 16 17 18 19 16 C 0.000000 17 H 1.081162 0.000000 18 H 1.080608 1.802090 0.000000 19 H 4.033853 5.111886 3.750627 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 16 0 2.623516 -0.201674 -0.622545 2 8 0 2.593921 -1.422343 0.077109 3 8 0 2.914228 1.147101 -0.348909 4 6 0 -2.192586 -1.724950 -0.196014 5 6 0 -1.128750 -1.383650 0.555796 6 6 0 -0.802012 0.024145 0.843449 7 6 0 -2.750273 0.606541 -0.644905 8 6 0 -3.055446 -0.698955 -0.773181 9 1 0 -2.447725 -2.763867 -0.397730 10 1 0 -0.470494 -2.133810 0.996534 11 1 0 -3.379733 1.387199 -1.070865 12 1 0 -3.943712 -1.035207 -1.305082 13 6 0 -1.538049 1.054538 0.063309 14 6 0 -1.122688 2.327896 -0.028299 15 1 0 -0.225402 2.701241 0.444931 16 6 0 0.102121 0.335245 1.785959 17 1 0 0.639876 -0.406239 2.360356 18 1 0 0.360274 1.348368 2.059183 19 1 0 -1.648446 3.086166 -0.588893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5338229 0.5500452 0.4747382 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 320.8598598678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001649 -0.000231 -0.000068 Ang= 0.19 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) = -0.141152636271E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 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 16 0.000131662 0.000045239 0.000196458 2 8 -0.000046126 -0.000132113 -0.000221556 3 8 -0.000063215 0.000086451 0.000016708 4 6 0.000009146 0.000061145 -0.000027075 5 6 -0.000039312 0.000072815 0.000041519 6 6 0.000006877 -0.000123347 -0.000025179 7 6 -0.000012991 -0.000067430 -0.000015404 8 6 -0.000005403 0.000051223 0.000045470 9 1 0.000000983 -0.000002347 0.000006601 10 1 0.000026980 0.000054160 0.000001438 11 1 -0.000009423 0.000011073 -0.000005345 12 1 -0.000002767 -0.000002617 -0.000004094 13 6 -0.000008301 0.000007466 -0.000007690 14 6 0.000018430 -0.000023907 0.000002904 15 1 0.000000302 0.000003544 0.000002930 16 6 -0.000012373 -0.000057100 -0.000004569 17 1 -0.000005569 0.000005822 -0.000003241 18 1 0.000007921 0.000003722 -0.000000140 19 1 0.000003180 0.000006202 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221556 RMS 0.000057099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232655 RMS 0.000033736 Search for a saddle point. Step number 53 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00033 0.00016 0.00028 0.00153 0.00157 Eigenvalues --- 0.00246 0.00721 0.00907 0.01275 0.01639 Eigenvalues --- 0.01819 0.01842 0.01923 0.01949 0.02127 Eigenvalues --- 0.02443 0.02636 0.03224 0.04427 0.04687 Eigenvalues --- 0.07725 0.08579 0.08656 0.09978 0.10784 Eigenvalues --- 0.10976 0.11135 0.11315 0.11562 0.11903 Eigenvalues --- 0.13879 0.14855 0.18041 0.26020 0.26777 Eigenvalues --- 0.26998 0.27037 0.27436 0.27790 0.27926 Eigenvalues --- 0.28414 0.32819 0.35939 0.39296 0.41876 Eigenvalues --- 0.46581 0.51402 0.52998 0.63848 0.76283 Eigenvalues --- 0.78258 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D35 1 -0.60340 0.39152 -0.24720 -0.24691 0.22700 D34 A13 A9 A14 D5 1 0.22589 -0.18478 -0.17294 0.17235 -0.13070 RFO step: Lambda0=5.593135872D-07 Lambda=-9.30875482D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00860230 RMS(Int)= 0.00002869 Iteration 2 RMS(Cart)= 0.00002783 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65937 -0.00023 0.00000 -0.00053 -0.00054 2.65883 R2 2.65813 -0.00007 0.00000 -0.00011 -0.00011 2.65802 R3 7.09313 -0.00002 0.00000 0.01944 0.01944 7.11257 R4 7.67452 -0.00001 0.00000 -0.02211 -0.02211 7.65241 R5 2.54479 0.00003 0.00000 0.00007 0.00008 2.54487 R6 2.75817 -0.00002 0.00000 -0.00011 -0.00011 2.75806 R7 2.05723 0.00000 0.00000 -0.00001 -0.00001 2.05722 R8 2.78463 0.00015 0.00000 0.00017 0.00018 2.78481 R9 2.06170 0.00000 0.00000 -0.00010 -0.00010 2.06160 R10 2.81060 0.00000 0.00000 0.00001 0.00001 2.81061 R11 2.53714 0.00003 0.00000 0.00001 0.00001 2.53715 R12 2.54511 0.00007 0.00000 0.00011 0.00011 2.54522 R13 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R14 2.78487 0.00000 0.00000 -0.00010 -0.00011 2.78476 R15 2.05711 0.00000 0.00000 -0.00001 -0.00001 2.05711 R16 2.53699 0.00001 0.00000 0.00001 0.00001 2.53700 R17 2.04270 0.00000 0.00000 0.00008 0.00008 2.04278 R18 2.04026 0.00000 0.00000 0.00001 0.00001 2.04026 R19 2.04310 0.00000 0.00000 -0.00003 -0.00003 2.04307 R20 2.04205 0.00000 0.00000 0.00003 0.00003 2.04208 A1 2.40291 0.00005 0.00000 0.00027 0.00027 2.40318 A2 1.64619 0.00004 0.00000 -0.00581 -0.00581 1.64038 A3 1.16239 -0.00002 0.00000 0.00268 0.00268 1.16507 A4 2.10555 -0.00003 0.00000 -0.00006 -0.00006 2.10550 A5 2.12994 0.00001 0.00000 -0.00002 -0.00002 2.12992 A6 2.04769 0.00002 0.00000 0.00008 0.00008 2.04777 A7 2.35985 0.00000 0.00000 -0.00095 -0.00096 2.35889 A8 1.38455 -0.00003 0.00000 -0.00680 -0.00680 1.37775 A9 0.98368 0.00005 0.00000 0.00928 0.00927 0.99296 A10 2.12502 0.00002 0.00000 0.00015 0.00013 2.12515 A11 2.12693 -0.00005 0.00000 -0.00061 -0.00060 2.12633 A12 2.03114 0.00003 0.00000 0.00046 0.00047 2.03161 A13 1.99298 -0.00002 0.00000 0.00770 0.00770 2.00068 A14 1.67828 0.00002 0.00000 -0.01023 -0.01023 1.66806 A15 1.07676 0.00000 0.00000 0.00348 0.00349 1.08024 A16 2.03728 -0.00002 0.00000 -0.00013 -0.00012 2.03716 A17 2.10335 0.00003 0.00000 0.00028 0.00026 2.10361 A18 2.14237 -0.00001 0.00000 -0.00015 -0.00014 2.14223 A19 2.12513 -0.00002 0.00000 -0.00011 -0.00011 2.12502 A20 2.12566 0.00002 0.00000 0.00004 0.00004 2.12570 A21 2.03230 0.00000 0.00000 0.00007 0.00007 2.03237 A22 2.10571 0.00001 0.00000 -0.00001 -0.00001 2.10570 A23 2.04708 0.00000 0.00000 0.00007 0.00007 2.04715 A24 2.13040 -0.00001 0.00000 -0.00006 -0.00006 2.13034 A25 2.03593 -0.00001 0.00000 0.00009 0.00009 2.03602 A26 2.14098 0.00001 0.00000 -0.00007 -0.00007 2.14091 A27 2.10603 0.00000 0.00000 -0.00003 -0.00003 2.10600 A28 2.15861 0.00000 0.00000 -0.00001 -0.00001 2.15860 A29 2.15425 -0.00001 0.00000 -0.00001 -0.00001 2.15424 A30 1.97031 0.00001 0.00000 0.00002 0.00002 1.97033 A31 2.15196 -0.00001 0.00000 0.00001 0.00001 2.15197 A32 2.15990 0.00000 0.00000 -0.00005 -0.00005 2.15985 A33 1.97125 0.00001 0.00000 0.00004 0.00004 1.97129 D1 1.74231 0.00006 0.00000 -0.00024 -0.00023 1.74208 D2 -1.38949 -0.00005 0.00000 -0.00279 -0.00278 -1.39227 D3 1.43578 0.00001 0.00000 -0.00875 -0.00874 1.42704 D4 -0.74195 0.00002 0.00000 -0.00108 -0.00108 -0.74303 D5 -3.04477 -0.00002 0.00000 -0.00109 -0.00108 -3.04585 D6 -0.00769 -0.00002 0.00000 -0.00528 -0.00530 -0.01300 D7 -2.15413 0.00000 0.00000 -0.00217 -0.00216 -2.15629 D8 1.96402 0.00002 0.00000 -0.00709 -0.00707 1.95695 D9 -1.87481 0.00003 0.00000 0.01180 0.01180 -1.86301 D10 0.01578 0.00000 0.00000 -0.00070 -0.00070 0.01509 D11 -3.14125 0.00000 0.00000 -0.00089 -0.00088 3.14105 D12 1.26905 0.00003 0.00000 0.01193 0.01193 1.28097 D13 -3.12355 -0.00001 0.00000 -0.00057 -0.00057 -3.12411 D14 0.00260 0.00000 0.00000 -0.00076 -0.00075 0.00185 D15 0.08329 0.00000 0.00000 0.00018 0.00018 0.08347 D16 -3.05922 0.00000 0.00000 0.00026 0.00026 -3.05896 D17 -3.06046 0.00001 0.00000 0.00005 0.00005 -3.06041 D18 0.08021 0.00000 0.00000 0.00013 0.00014 0.08034 D19 0.26013 -0.00002 0.00000 0.00284 0.00286 0.26299 D20 2.19691 -0.00002 0.00000 -0.00514 -0.00513 2.19178 D21 -0.96518 -0.00001 0.00000 -0.00496 -0.00495 -0.97012 D22 -2.13293 0.00000 0.00000 0.00876 0.00877 -2.12415 D23 -0.19615 0.00000 0.00000 0.00079 0.00079 -0.19536 D24 2.92495 0.00001 0.00000 0.00097 0.00097 2.92592 D25 1.02331 0.00000 0.00000 0.00895 0.00896 1.03227 D26 2.96009 0.00000 0.00000 0.00097 0.00097 2.96106 D27 -0.20200 0.00001 0.00000 0.00116 0.00115 -0.20085 D28 2.38727 -0.00002 0.00000 0.00214 0.00216 2.38943 D29 -0.73063 -0.00003 0.00000 0.00244 0.00245 -0.72818 D30 0.27457 -0.00001 0.00000 -0.00036 -0.00036 0.27421 D31 -2.84333 -0.00001 0.00000 -0.00006 -0.00007 -2.84340 D32 -2.84604 -0.00001 0.00000 -0.00055 -0.00055 -2.84658 D33 0.31925 -0.00001 0.00000 -0.00025 -0.00026 0.31900 D34 -1.77719 0.00003 0.00000 -0.01064 -0.01064 -1.78783 D35 1.37816 0.00003 0.00000 -0.01073 -0.01073 1.36743 D36 0.01830 -0.00001 0.00000 0.00041 0.00041 0.01870 D37 -3.10954 -0.00001 0.00000 0.00032 0.00032 -3.10922 D38 3.13813 -0.00001 0.00000 0.00060 0.00060 3.13873 D39 0.01029 -0.00001 0.00000 0.00051 0.00051 0.01080 D40 3.13842 -0.00001 0.00000 0.00014 0.00014 3.13857 D41 -0.00220 0.00000 0.00000 0.00006 0.00006 -0.00215 D42 0.01138 0.00000 0.00000 0.00024 0.00024 0.01162 D43 -3.12925 0.00000 0.00000 0.00016 0.00016 -3.12909 D44 -0.19170 0.00000 0.00000 -0.00016 -0.00016 -0.19186 D45 2.92670 0.00000 0.00000 -0.00045 -0.00044 2.92626 D46 2.96371 0.00000 0.00000 -0.00006 -0.00006 2.96365 D47 -0.20108 0.00001 0.00000 -0.00035 -0.00035 -0.20142 D48 0.00956 0.00000 0.00000 0.00015 0.00016 0.00971 D49 -3.13885 0.00000 0.00000 -0.00005 -0.00005 -3.13889 D50 -3.10742 0.00000 0.00000 0.00046 0.00046 -3.10696 D51 0.02737 0.00000 0.00000 0.00025 0.00025 0.02762 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.035945 0.001800 NO RMS Displacement 0.008605 0.001200 NO Predicted change in Energy=-1.854402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.683369 -0.804408 0.685337 2 8 0 -2.566397 -0.031742 1.855349 3 8 0 -2.559283 -2.155453 0.314256 4 6 0 1.423936 2.134142 0.257399 5 6 0 0.906985 1.162861 1.033888 6 6 0 1.002249 -0.260106 0.662739 7 6 0 2.109835 0.538773 -1.455106 8 6 0 2.086864 1.806544 -1.000913 9 1 0 1.370168 3.185393 0.535070 10 1 0 0.407980 1.385572 1.978120 11 1 0 2.596977 0.274480 -2.393151 12 1 0 2.554071 2.624393 -1.546657 13 6 0 1.462051 -0.561441 -0.719243 14 6 0 1.281558 -1.759321 -1.297927 15 1 0 0.785403 -2.589593 -0.815198 16 6 0 0.706024 -1.218869 1.554707 17 1 0 0.373593 -1.010150 2.562083 18 1 0 0.785528 -2.276537 1.347919 19 1 0 1.612297 -1.992176 -2.298955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406991 0.000000 3 O 1.406564 2.623959 0.000000 4 C 5.068349 4.813238 5.854049 0.000000 5 C 4.108805 3.763809 4.852225 1.346685 0.000000 6 C 3.725662 3.769577 4.049480 2.464659 1.473656 7 C 5.418527 5.757755 5.673637 2.438920 2.833976 8 C 5.693473 5.761109 6.246101 1.459501 2.438618 9 H 5.689662 5.252584 6.634303 1.088632 2.134009 10 H 4.002966 3.297086 4.910392 2.133871 1.090954 11 H 6.206701 6.693576 6.310439 3.443804 3.922995 12 H 6.645994 6.696857 7.242672 2.184529 3.392370 13 C 4.383650 4.810146 4.447485 2.867307 2.520869 14 C 4.534957 5.266349 4.184269 4.195040 3.757234 15 H 4.179817 4.990890 3.556834 4.885884 4.185070 16 C 3.523574 3.494052 3.616371 3.666209 2.446278 17 H 3.592983 3.178097 3.868618 4.037495 2.709588 18 H 3.826151 4.065955 3.502982 4.588124 3.455839 19 H 5.363724 6.209914 4.925201 4.857667 4.643228 6 7 8 9 10 6 C 0.000000 7 C 2.519964 0.000000 8 C 2.866212 1.346871 0.000000 9 H 3.467438 3.393007 2.184976 0.000000 10 H 2.188982 3.924337 3.445360 2.499511 0.000000 11 H 3.488181 1.089536 2.132080 4.307314 5.013407 12 H 3.950938 2.134370 1.088574 2.459661 4.308646 13 C 1.487311 1.473632 2.465174 3.952279 3.489655 14 C 2.483922 2.447853 3.667715 5.274270 4.624497 15 H 2.767278 3.456917 4.588498 5.959499 4.873091 16 C 1.342603 3.757521 4.194167 4.569274 2.655414 17 H 2.136653 4.642360 4.854278 4.764927 2.466107 18 H 2.140662 4.187685 4.886925 5.552946 3.735069 19 H 3.484804 2.713914 4.042327 5.907414 5.581481 11 12 13 14 15 11 H 0.000000 12 H 2.498096 0.000000 13 C 2.188331 3.467947 0.000000 14 C 2.658231 4.571444 1.342523 0.000000 15 H 3.738268 5.554175 2.140201 1.080994 0.000000 16 C 4.625082 5.272987 2.484882 2.959873 2.738911 17 H 5.581045 5.903061 3.486141 4.035509 3.751034 18 H 4.876950 5.960321 2.769909 2.741178 2.185652 19 H 2.473095 4.771331 2.136602 1.079661 1.800610 16 17 18 19 16 C 0.000000 17 H 1.081148 0.000000 18 H 1.080622 1.802116 0.000000 19 H 4.033615 5.111600 3.750213 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 16 0 2.615815 -0.201314 -0.624633 2 8 0 2.594867 -1.425268 0.068995 3 8 0 2.900857 1.147558 -0.345855 4 6 0 -2.201765 -1.718208 -0.202597 5 6 0 -1.137450 -1.387691 0.553412 6 6 0 -0.800170 0.016598 0.846462 7 6 0 -2.740206 0.619094 -0.644671 8 6 0 -3.055110 -0.683602 -0.778388 9 1 0 -2.464265 -2.754428 -0.408660 10 1 0 -0.487012 -2.144863 0.993644 11 1 0 -3.362628 1.406010 -1.069458 12 1 0 -3.944572 -1.011042 -1.313772 13 6 0 -1.526365 1.055245 0.068036 14 6 0 -1.100787 2.325589 -0.018440 15 1 0 -0.201561 2.690275 0.457947 16 6 0 0.104416 0.317742 1.791775 17 1 0 0.635527 -0.429661 2.364655 18 1 0 0.369580 1.328011 2.068882 19 1 0 -1.619271 3.089794 -0.577756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5332563 0.5518825 0.4765154 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 320.9891694630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002883 -0.000139 0.001329 Ang= -0.36 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) = -0.141156545039E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 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 16 0.000103499 -0.000036203 0.000006488 2 8 -0.000034885 0.000019992 -0.000005685 3 8 -0.000053829 0.000012687 -0.000007708 4 6 0.000003082 0.000010417 -0.000009063 5 6 -0.000022657 0.000059420 0.000024475 6 6 0.000012592 -0.000042736 -0.000008543 7 6 0.000002028 0.000016195 -0.000008136 8 6 -0.000000113 -0.000007590 -0.000008027 9 1 0.000011052 -0.000001150 0.000010007 10 1 0.000001627 -0.000003760 0.000009153 11 1 -0.000007883 0.000005101 -0.000005728 12 1 -0.000002528 -0.000001302 -0.000002656 13 6 -0.000024466 -0.000004449 -0.000000121 14 6 0.000018991 -0.000020788 0.000001908 15 1 0.000000532 0.000000567 -0.000000443 16 6 -0.000007375 -0.000014824 0.000002638 17 1 0.000000147 0.000004153 0.000001421 18 1 -0.000000203 0.000002202 -0.000000590 19 1 0.000000386 0.000002068 0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103499 RMS 0.000021510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057090 RMS 0.000011253 Search for a saddle point. Step number 54 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00036 0.00016 0.00035 0.00152 0.00158 Eigenvalues --- 0.00229 0.00724 0.00906 0.01269 0.01638 Eigenvalues --- 0.01818 0.01842 0.01903 0.01936 0.02127 Eigenvalues --- 0.02443 0.02637 0.03224 0.04411 0.04686 Eigenvalues --- 0.07717 0.08580 0.08655 0.09985 0.10784 Eigenvalues --- 0.10981 0.11135 0.11316 0.11563 0.11912 Eigenvalues --- 0.13885 0.14855 0.18041 0.26018 0.26778 Eigenvalues --- 0.26998 0.27037 0.27436 0.27790 0.27926 Eigenvalues --- 0.28414 0.32793 0.35940 0.39296 0.41878 Eigenvalues --- 0.46585 0.51402 0.53000 0.63849 0.76282 Eigenvalues --- 0.78258 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D35 1 -0.59959 0.36386 -0.25717 -0.25623 0.21908 D34 A14 A9 A13 D5 1 0.21735 0.18451 -0.18447 -0.16624 -0.15741 RFO step: Lambda0=1.950774849D-07 Lambda=-6.05711320D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00555420 RMS(Int)= 0.00001027 Iteration 2 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65883 0.00001 0.00000 -0.00005 -0.00005 2.65878 R2 2.65802 -0.00002 0.00000 -0.00004 -0.00004 2.65798 R3 7.11257 -0.00002 0.00000 -0.02507 -0.02507 7.08750 R4 7.65241 0.00000 0.00000 -0.00192 -0.00192 7.65049 R5 2.54487 0.00001 0.00000 0.00005 0.00005 2.54491 R6 2.75806 0.00001 0.00000 0.00003 0.00003 2.75808 R7 2.05722 0.00000 0.00000 -0.00002 -0.00002 2.05720 R8 2.78481 0.00006 0.00000 0.00007 0.00007 2.78488 R9 2.06160 0.00001 0.00000 0.00005 0.00005 2.06166 R10 2.81061 0.00001 0.00000 0.00000 0.00000 2.81061 R11 2.53715 0.00001 0.00000 -0.00002 -0.00002 2.53714 R12 2.54522 0.00000 0.00000 -0.00003 -0.00003 2.54519 R13 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05892 R14 2.78476 0.00002 0.00000 0.00003 0.00004 2.78480 R15 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R16 2.53700 0.00001 0.00000 -0.00002 -0.00002 2.53698 R17 2.04278 0.00000 0.00000 -0.00002 -0.00002 2.04276 R18 2.04026 0.00000 0.00000 0.00000 0.00000 2.04027 R19 2.04307 0.00000 0.00000 0.00001 0.00001 2.04309 R20 2.04208 0.00000 0.00000 -0.00003 -0.00003 2.04205 A1 2.40318 0.00003 0.00000 0.00007 0.00007 2.40325 A2 1.64038 0.00000 0.00000 -0.00008 -0.00009 1.64029 A3 1.16507 -0.00002 0.00000 -0.00228 -0.00228 1.16279 A4 2.10550 0.00000 0.00000 -0.00004 -0.00004 2.10545 A5 2.12992 0.00000 0.00000 0.00001 0.00001 2.12993 A6 2.04777 0.00000 0.00000 0.00003 0.00004 2.04780 A7 2.35889 0.00000 0.00000 -0.00252 -0.00253 2.35636 A8 1.37775 0.00000 0.00000 0.00485 0.00486 1.38261 A9 0.99296 0.00001 0.00000 -0.00325 -0.00325 0.98971 A10 2.12515 0.00000 0.00000 -0.00006 -0.00005 2.12510 A11 2.12633 0.00000 0.00000 0.00002 0.00002 2.12634 A12 2.03161 0.00000 0.00000 0.00003 0.00003 2.03164 A13 2.00068 0.00000 0.00000 -0.00652 -0.00652 1.99416 A14 1.66806 0.00000 0.00000 0.00090 0.00090 1.66896 A15 1.08024 0.00000 0.00000 0.00557 0.00557 1.08582 A16 2.03716 0.00000 0.00000 -0.00008 -0.00008 2.03707 A17 2.10361 0.00000 0.00000 -0.00004 -0.00003 2.10358 A18 2.14223 0.00000 0.00000 0.00011 0.00011 2.14233 A19 2.12502 -0.00001 0.00000 0.00003 0.00003 2.12505 A20 2.12570 0.00001 0.00000 -0.00003 -0.00003 2.12567 A21 2.03237 0.00000 0.00000 0.00000 0.00000 2.03237 A22 2.10570 0.00001 0.00000 0.00002 0.00002 2.10572 A23 2.04715 0.00000 0.00000 -0.00001 -0.00001 2.04713 A24 2.13034 -0.00001 0.00000 -0.00001 -0.00001 2.13033 A25 2.03602 0.00000 0.00000 -0.00011 -0.00010 2.03592 A26 2.14091 0.00001 0.00000 0.00003 0.00003 2.14094 A27 2.10600 0.00000 0.00000 0.00007 0.00007 2.10607 A28 2.15860 0.00000 0.00000 -0.00001 -0.00001 2.15858 A29 2.15424 0.00000 0.00000 0.00000 0.00000 2.15424 A30 1.97033 0.00000 0.00000 0.00002 0.00002 1.97035 A31 2.15197 0.00000 0.00000 -0.00001 -0.00001 2.15196 A32 2.15985 0.00000 0.00000 -0.00002 -0.00002 2.15983 A33 1.97129 0.00000 0.00000 0.00003 0.00003 1.97132 D1 1.74208 0.00004 0.00000 0.00433 0.00433 1.74641 D2 -1.39227 -0.00004 0.00000 -0.00097 -0.00097 -1.39324 D3 1.42704 0.00001 0.00000 -0.00088 -0.00089 1.42615 D4 -0.74303 0.00002 0.00000 -0.00492 -0.00493 -0.74795 D5 -3.04585 0.00002 0.00000 -0.00262 -0.00261 -3.04847 D6 -0.01300 -0.00001 0.00000 -0.00333 -0.00332 -0.01632 D7 -2.15629 0.00000 0.00000 -0.00110 -0.00110 -2.15739 D8 1.95695 0.00000 0.00000 0.00066 0.00065 1.95760 D9 -1.86301 0.00002 0.00000 -0.00561 -0.00561 -1.86862 D10 0.01509 0.00001 0.00000 0.00021 0.00021 0.01530 D11 3.14105 0.00001 0.00000 -0.00002 -0.00002 3.14103 D12 1.28097 0.00002 0.00000 -0.00558 -0.00558 1.27539 D13 -3.12411 0.00000 0.00000 0.00024 0.00024 -3.12388 D14 0.00185 0.00000 0.00000 0.00001 0.00001 0.00186 D15 0.08347 0.00000 0.00000 0.00025 0.00025 0.08372 D16 -3.05896 -0.00001 0.00000 0.00034 0.00034 -3.05863 D17 -3.06041 0.00000 0.00000 0.00023 0.00023 -3.06018 D18 0.08034 0.00000 0.00000 0.00031 0.00031 0.08066 D19 0.26299 0.00000 0.00000 0.00273 0.00273 0.26572 D20 2.19178 -0.00001 0.00000 -0.00076 -0.00075 2.19103 D21 -0.97012 -0.00001 0.00000 -0.00088 -0.00087 -0.97099 D22 -2.12415 0.00001 0.00000 0.00249 0.00248 -2.12167 D23 -0.19536 0.00000 0.00000 -0.00100 -0.00100 -0.19636 D24 2.92592 0.00000 0.00000 -0.00112 -0.00112 2.92480 D25 1.03227 0.00001 0.00000 0.00271 0.00270 1.03497 D26 2.96106 0.00000 0.00000 -0.00079 -0.00079 2.96027 D27 -0.20085 0.00000 0.00000 -0.00091 -0.00091 -0.20175 D28 2.38943 -0.00001 0.00000 -0.00592 -0.00593 2.38350 D29 -0.72818 -0.00001 0.00000 -0.00577 -0.00577 -0.73395 D30 0.27421 -0.00001 0.00000 0.00132 0.00132 0.27553 D31 -2.84340 -0.00001 0.00000 0.00147 0.00147 -2.84193 D32 -2.84658 -0.00001 0.00000 0.00144 0.00144 -2.84514 D33 0.31900 -0.00001 0.00000 0.00159 0.00159 0.32059 D34 -1.78783 0.00000 0.00000 0.00548 0.00548 -1.78235 D35 1.36743 0.00000 0.00000 0.00538 0.00537 1.37280 D36 0.01870 0.00000 0.00000 0.00014 0.00014 0.01885 D37 -3.10922 0.00000 0.00000 0.00004 0.00004 -3.10918 D38 3.13873 0.00000 0.00000 0.00001 0.00002 3.13874 D39 0.01080 0.00000 0.00000 -0.00009 -0.00009 0.01071 D40 3.13857 0.00000 0.00000 0.00008 0.00008 3.13865 D41 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D42 0.01162 0.00000 0.00000 0.00014 0.00014 0.01176 D43 -3.12909 0.00000 0.00000 0.00005 0.00005 -3.12904 D44 -0.19186 0.00001 0.00000 -0.00093 -0.00094 -0.19279 D45 2.92626 0.00001 0.00000 -0.00108 -0.00109 2.92518 D46 2.96365 0.00001 0.00000 -0.00088 -0.00088 2.96276 D47 -0.20142 0.00001 0.00000 -0.00103 -0.00103 -0.20245 D48 0.00971 0.00000 0.00000 0.00008 0.00008 0.00979 D49 -3.13889 0.00000 0.00000 -0.00003 -0.00003 -3.13892 D50 -3.10696 0.00000 0.00000 0.00024 0.00024 -3.10672 D51 0.02762 0.00000 0.00000 0.00013 0.00013 0.02776 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.023107 0.001800 NO RMS Displacement 0.005556 0.001200 NO Predicted change in Energy=-2.046308D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.680668 -0.792372 0.684574 2 8 0 -2.559166 -0.023312 1.856466 3 8 0 -2.565004 -2.143225 0.310161 4 6 0 1.418253 2.132309 0.257140 5 6 0 0.903435 1.159880 1.033650 6 6 0 1.002936 -0.262975 0.663036 7 6 0 2.109043 0.538238 -1.454622 8 6 0 2.082734 1.806027 -1.000711 9 1 0 1.361577 3.183489 0.534468 10 1 0 0.403322 1.381539 1.977575 11 1 0 2.597449 0.274888 -2.392272 12 1 0 2.548366 2.624872 -1.546305 13 6 0 1.463300 -0.563342 -0.718969 14 6 0 1.284891 -1.761428 -1.297849 15 1 0 0.790081 -2.592589 -0.815294 16 6 0 0.709991 -1.222249 1.555525 17 1 0 0.377175 -1.014105 2.562901 18 1 0 0.792701 -2.279740 1.349159 19 1 0 1.616055 -1.993543 -2.298910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406964 0.000000 3 O 1.406544 2.623953 0.000000 4 C 5.053475 4.798375 5.843743 0.000000 5 C 4.096210 3.750543 4.843966 1.346709 0.000000 6 C 3.721513 3.764344 4.048463 2.464676 1.473693 7 C 5.411840 5.750723 5.670222 2.438931 2.833977 8 C 5.681713 5.749538 6.238305 1.459515 2.438622 9 H 5.671838 5.234832 6.621347 1.088624 2.134027 10 H 3.988576 3.280946 4.900530 2.133925 1.090981 11 H 6.201978 6.688152 6.308830 3.443820 3.922988 12 H 6.633037 6.684206 7.233794 2.184534 3.392369 13 C 4.381194 4.806739 4.447738 2.867290 2.520836 14 C 4.538141 5.267592 4.189649 4.194874 3.757052 15 H 4.187658 4.995692 3.567236 4.885629 4.184789 16 C 3.527027 3.495055 3.622806 3.666129 2.446286 17 H 3.595509 3.178494 3.873780 4.037363 2.709570 18 H 3.836434 4.072327 3.517433 4.588028 3.455835 19 H 5.367105 6.211396 4.930610 4.857487 4.643044 6 7 8 9 10 6 C 0.000000 7 C 2.519899 0.000000 8 C 2.866146 1.346854 0.000000 9 H 3.467459 3.393013 2.185005 0.000000 10 H 2.189059 3.924362 3.445403 2.499566 0.000000 11 H 3.488076 1.089532 2.132078 4.307337 5.013425 12 H 3.950849 2.134351 1.088574 2.459703 4.308691 13 C 1.487311 1.473650 2.465154 3.952239 3.489622 14 C 2.483935 2.447911 3.667640 5.274038 4.624263 15 H 2.767285 3.456946 4.588371 5.959156 4.872719 16 C 1.342594 3.757345 4.193951 4.569207 2.655539 17 H 2.136647 4.642157 4.854010 4.764806 2.466252 18 H 2.140632 4.187474 4.886673 5.552856 3.735169 19 H 3.484811 2.713996 4.042257 5.907153 5.581239 11 12 13 14 15 11 H 0.000000 12 H 2.498098 0.000000 13 C 2.188347 3.467933 0.000000 14 C 2.658412 4.571404 1.342514 0.000000 15 H 3.738430 5.554084 2.140174 1.080983 0.000000 16 C 4.624826 5.272695 2.484946 2.960231 2.739530 17 H 5.580758 5.902694 3.486191 4.035819 3.751574 18 H 4.876632 5.959974 2.769997 2.741815 2.186947 19 H 2.473384 4.771308 2.136592 1.079662 1.800613 16 17 18 19 16 C 0.000000 17 H 1.081156 0.000000 18 H 1.080609 1.802128 0.000000 19 H 4.033921 5.111882 3.750764 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 16 0 2.611231 -0.202397 -0.624610 2 8 0 2.591286 -1.421654 0.077218 3 8 0 2.898238 1.148057 -0.355785 4 6 0 -2.189568 -1.722411 -0.200949 5 6 0 -1.128323 -1.385408 0.556555 6 6 0 -0.799002 0.021038 0.848499 7 6 0 -2.739006 0.611515 -0.647365 8 6 0 -3.047144 -0.692925 -0.779662 9 1 0 -2.446382 -2.760233 -0.406069 10 1 0 -0.474789 -2.138640 0.999019 11 1 0 -3.364693 1.394689 -1.074255 12 1 0 -3.934115 -1.025608 -1.315942 13 6 0 -1.528421 1.054761 0.066542 14 6 0 -1.108310 2.326767 -0.022058 15 1 0 -0.211479 2.696447 0.454969 16 6 0 0.101355 0.328115 1.795927 17 1 0 0.634706 -0.415777 2.371304 18 1 0 0.360573 1.340107 2.072323 19 1 0 -1.629203 3.087418 -0.583975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5299649 0.5532296 0.4776713 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 321.0451132130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001761 0.000058 -0.000851 Ang= 0.22 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) = -0.141160603190E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9996 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 16 0.000095153 -0.000057301 -0.000023234 2 8 -0.000026123 0.000043394 0.000024324 3 8 -0.000056383 0.000008927 -0.000006932 4 6 -0.000013165 -0.000022588 0.000003385 5 6 0.000004068 0.000070451 0.000011526 6 6 0.000007146 -0.000014080 -0.000002995 7 6 -0.000000810 -0.000009649 -0.000012384 8 6 0.000004773 0.000012890 0.000004682 9 1 0.000009217 -0.000000019 0.000008580 10 1 -0.000001190 -0.000007930 0.000002391 11 1 -0.000009615 0.000004126 -0.000007267 12 1 -0.000003389 0.000000382 -0.000003444 13 6 -0.000025153 0.000003767 0.000004507 14 6 0.000020243 -0.000020130 0.000006713 15 1 0.000003376 0.000001517 -0.000000070 16 6 -0.000008495 -0.000022348 -0.000008988 17 1 -0.000000493 0.000003919 -0.000000710 18 1 0.000000780 0.000002681 -0.000000462 19 1 0.000000060 0.000001992 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095153 RMS 0.000022361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044395 RMS 0.000011394 Search for a saddle point. Step number 55 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00034 0.00013 0.00037 0.00140 0.00158 Eigenvalues --- 0.00203 0.00727 0.00904 0.01260 0.01633 Eigenvalues --- 0.01808 0.01828 0.01857 0.01933 0.02127 Eigenvalues --- 0.02443 0.02637 0.03224 0.04383 0.04685 Eigenvalues --- 0.07724 0.08579 0.08655 0.09994 0.10783 Eigenvalues --- 0.10985 0.11136 0.11317 0.11563 0.11921 Eigenvalues --- 0.13891 0.14856 0.18042 0.26017 0.26778 Eigenvalues --- 0.26998 0.27037 0.27437 0.27790 0.27926 Eigenvalues --- 0.28415 0.32766 0.35940 0.39295 0.41870 Eigenvalues --- 0.46581 0.51405 0.52998 0.63849 0.76281 Eigenvalues --- 0.78256 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D35 1 -0.54965 0.42857 -0.25512 -0.25441 0.22566 D34 A14 A9 A13 D20 1 0.22388 0.19405 -0.18260 -0.16920 0.15646 RFO step: Lambda0=3.945630805D-09 Lambda=-2.00389010D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01987088 RMS(Int)= 0.00009047 Iteration 2 RMS(Cart)= 0.00011032 RMS(Int)= 0.00002720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65878 0.00004 0.00000 0.00060 0.00060 2.65937 R2 2.65798 -0.00002 0.00000 0.00006 0.00004 2.65803 R3 7.08750 -0.00002 0.00000 -0.05545 -0.05546 7.03204 R4 7.65049 0.00001 0.00000 -0.04669 -0.04667 7.60381 R5 2.54491 -0.00002 0.00000 -0.00018 -0.00018 2.54473 R6 2.75808 0.00001 0.00000 0.00004 0.00003 2.75811 R7 2.05720 0.00000 0.00000 0.00006 0.00006 2.05726 R8 2.78488 0.00004 0.00000 -0.00014 -0.00011 2.78477 R9 2.06166 0.00000 0.00000 0.00006 0.00006 2.06171 R10 2.81061 0.00000 0.00000 -0.00001 0.00001 2.81062 R11 2.53714 0.00001 0.00000 -0.00002 -0.00002 2.53712 R12 2.54519 0.00001 0.00000 -0.00011 -0.00013 2.54506 R13 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R14 2.78480 0.00001 0.00000 0.00000 -0.00001 2.78479 R15 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R16 2.53698 0.00001 0.00000 -0.00002 -0.00002 2.53696 R17 2.04276 0.00000 0.00000 0.00004 0.00004 2.04280 R18 2.04027 0.00000 0.00000 0.00000 0.00000 2.04026 R19 2.04309 0.00000 0.00000 -0.00012 -0.00012 2.04297 R20 2.04205 0.00000 0.00000 0.00001 0.00001 2.04206 A1 2.40325 0.00003 0.00000 0.00079 0.00077 2.40402 A2 1.64029 -0.00001 0.00000 -0.00548 -0.00550 1.63479 A3 1.16279 -0.00002 0.00000 0.00269 0.00270 1.16550 A4 2.10545 0.00001 0.00000 0.00024 0.00025 2.10571 A5 2.12993 -0.00001 0.00000 -0.00007 -0.00008 2.12985 A6 2.04780 0.00000 0.00000 -0.00017 -0.00017 2.04763 A7 2.35636 0.00000 0.00000 -0.02177 -0.02182 2.33454 A8 1.38261 0.00000 0.00000 0.01169 0.01175 1.39436 A9 0.98971 0.00000 0.00000 0.00531 0.00542 0.99513 A10 2.12510 0.00000 0.00000 -0.00025 -0.00024 2.12486 A11 2.12634 0.00000 0.00000 0.00071 0.00077 2.12711 A12 2.03164 0.00000 0.00000 -0.00045 -0.00052 2.03112 A13 1.99416 0.00000 0.00000 -0.00985 -0.00988 1.98428 A14 1.66896 -0.00001 0.00000 -0.00995 -0.01001 1.65895 A15 1.08582 0.00000 0.00000 0.02052 0.02054 1.10636 A16 2.03707 0.00000 0.00000 0.00000 -0.00005 2.03703 A17 2.10358 0.00001 0.00000 0.00023 0.00029 2.10387 A18 2.14233 -0.00001 0.00000 -0.00023 -0.00024 2.14209 A19 2.12505 0.00000 0.00000 0.00017 0.00017 2.12522 A20 2.12567 0.00000 0.00000 -0.00014 -0.00014 2.12553 A21 2.03237 0.00000 0.00000 -0.00003 -0.00003 2.03234 A22 2.10572 0.00000 0.00000 -0.00008 -0.00009 2.10563 A23 2.04713 0.00000 0.00000 -0.00003 -0.00003 2.04710 A24 2.13033 0.00000 0.00000 0.00011 0.00012 2.13045 A25 2.03592 0.00000 0.00000 0.00001 0.00004 2.03596 A26 2.14094 0.00000 0.00000 -0.00003 -0.00005 2.14090 A27 2.10607 0.00000 0.00000 0.00002 0.00000 2.10608 A28 2.15858 0.00000 0.00000 -0.00002 -0.00002 2.15856 A29 2.15424 0.00000 0.00000 0.00010 0.00010 2.15433 A30 1.97035 0.00000 0.00000 -0.00008 -0.00008 1.97027 A31 2.15196 0.00000 0.00000 0.00018 0.00018 2.15214 A32 2.15983 0.00000 0.00000 -0.00007 -0.00007 2.15976 A33 1.97132 0.00000 0.00000 -0.00010 -0.00010 1.97123 D1 1.74641 0.00004 0.00000 -0.00020 -0.00021 1.74620 D2 -1.39324 -0.00004 0.00000 -0.00268 -0.00270 -1.39594 D3 1.42615 0.00001 0.00000 0.00383 0.00383 1.42998 D4 -0.74795 0.00002 0.00000 0.00151 0.00156 -0.74640 D5 -3.04847 0.00002 0.00000 0.01894 0.01888 -3.02959 D6 -0.01632 -0.00001 0.00000 0.00224 0.00232 -0.01400 D7 -2.15739 0.00000 0.00000 0.01220 0.01212 -2.14526 D8 1.95760 0.00001 0.00000 0.01170 0.01168 1.96927 D9 -1.86862 0.00002 0.00000 0.00183 0.00179 -1.86683 D10 0.01530 0.00000 0.00000 0.00038 0.00039 0.01569 D11 3.14103 0.00001 0.00000 0.00096 0.00097 -3.14119 D12 1.27539 0.00001 0.00000 0.00184 0.00180 1.27719 D13 -3.12388 0.00000 0.00000 0.00039 0.00040 -3.12347 D14 0.00186 0.00001 0.00000 0.00097 0.00098 0.00283 D15 0.08372 0.00000 0.00000 0.00021 0.00020 0.08393 D16 -3.05863 -0.00001 0.00000 0.00016 0.00015 -3.05848 D17 -3.06018 0.00000 0.00000 0.00021 0.00020 -3.05998 D18 0.08066 0.00000 0.00000 0.00015 0.00014 0.08080 D19 0.26572 0.00000 0.00000 0.00014 0.00012 0.26584 D20 2.19103 0.00000 0.00000 -0.01976 -0.01975 2.17128 D21 -0.97099 0.00000 0.00000 -0.01978 -0.01978 -0.99078 D22 -2.12167 0.00001 0.00000 0.01895 0.01892 -2.10275 D23 -0.19636 0.00000 0.00000 -0.00096 -0.00095 -0.19732 D24 2.92480 0.00000 0.00000 -0.00098 -0.00098 2.92382 D25 1.03497 0.00000 0.00000 0.01839 0.01836 1.05333 D26 2.96027 0.00000 0.00000 -0.00151 -0.00151 2.95876 D27 -0.20175 0.00000 0.00000 -0.00154 -0.00154 -0.20329 D28 2.38350 -0.00001 0.00000 -0.01721 -0.01720 2.36631 D29 -0.73395 -0.00001 0.00000 -0.01727 -0.01725 -0.75120 D30 0.27553 -0.00001 0.00000 0.00097 0.00096 0.27648 D31 -2.84193 -0.00001 0.00000 0.00091 0.00090 -2.84103 D32 -2.84514 -0.00001 0.00000 0.00098 0.00098 -2.84416 D33 0.32059 -0.00001 0.00000 0.00093 0.00092 0.32151 D34 -1.78235 0.00000 0.00000 0.00271 0.00266 -1.77969 D35 1.37280 0.00000 0.00000 0.00198 0.00194 1.37474 D36 0.01885 0.00000 0.00000 0.00040 0.00043 0.01927 D37 -3.10918 0.00000 0.00000 -0.00033 -0.00030 -3.10948 D38 3.13874 0.00000 0.00000 0.00038 0.00040 3.13914 D39 0.01071 0.00000 0.00000 -0.00035 -0.00033 0.01038 D40 3.13865 0.00000 0.00000 -0.00009 -0.00009 3.13856 D41 -0.00215 0.00000 0.00000 -0.00003 -0.00003 -0.00218 D42 0.01176 0.00000 0.00000 -0.00018 -0.00018 0.01158 D43 -3.12904 0.00000 0.00000 -0.00012 -0.00012 -3.12916 D44 -0.19279 0.00001 0.00000 -0.00041 -0.00040 -0.19320 D45 2.92518 0.00001 0.00000 -0.00035 -0.00035 2.92483 D46 2.96276 0.00001 0.00000 -0.00049 -0.00049 2.96227 D47 -0.20245 0.00001 0.00000 -0.00043 -0.00044 -0.20289 D48 0.00979 0.00000 0.00000 0.00047 0.00047 0.01026 D49 -3.13892 0.00000 0.00000 0.00005 0.00005 -3.13886 D50 -3.10672 0.00000 0.00000 0.00041 0.00041 -3.10631 D51 0.02776 0.00000 0.00000 -0.00001 -0.00001 0.02775 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.065687 0.001800 NO RMS Displacement 0.019881 0.001200 NO Predicted change in Energy=-1.002292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.661961 -0.759092 0.655856 2 8 0 -2.552201 0.011448 1.828313 3 8 0 -2.549629 -2.111053 0.284351 4 6 0 1.405589 2.126401 0.261447 5 6 0 0.901649 1.151256 1.041515 6 6 0 1.007847 -0.270996 0.670670 7 6 0 2.094785 0.536404 -1.454591 8 6 0 2.063940 1.804005 -1.000639 9 1 0 1.344391 3.177330 0.538892 10 1 0 0.405393 1.369508 1.988299 11 1 0 2.578595 0.275657 -2.395349 12 1 0 2.521168 2.625598 -1.549201 13 6 0 1.460383 -0.568770 -0.714482 14 6 0 1.284828 -1.767889 -1.292066 15 1 0 0.797741 -2.601703 -0.806194 16 6 0 0.727635 -1.232112 1.565251 17 1 0 0.400251 -1.026297 2.574817 18 1 0 0.815672 -2.289040 1.358187 19 1 0 1.610394 -1.998294 -2.295354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407280 0.000000 3 O 1.406567 2.624659 0.000000 4 C 5.002659 4.753125 5.796576 0.000000 5 C 4.061709 3.721195 4.809083 1.346614 0.000000 6 C 3.702154 3.754178 4.023765 2.464382 1.473637 7 C 5.362735 5.713800 5.621701 2.438825 2.834107 8 C 5.625619 5.703068 6.185782 1.459529 2.438728 9 H 5.617826 5.183517 6.572304 1.088656 2.133923 10 H 3.964216 3.258417 4.873387 2.134315 1.091010 11 H 6.151747 6.650879 6.259062 3.443801 3.923118 12 H 6.571395 6.631776 7.177100 2.184527 3.392394 13 C 4.348306 4.785738 4.410952 2.866947 2.520754 14 C 4.515442 5.256006 4.160038 4.194459 3.756839 15 H 4.183580 4.999130 3.554562 4.885111 4.184439 16 C 3.541202 3.517523 3.626804 3.665943 2.446431 17 H 3.623665 3.217321 3.889051 4.037560 2.710010 18 H 3.863669 4.105586 3.536956 4.587697 3.455910 19 H 5.338377 6.194424 4.896262 4.857189 4.642917 6 7 8 9 10 6 C 0.000000 7 C 2.519933 0.000000 8 C 2.866049 1.346787 0.000000 9 H 3.467215 3.392869 2.184932 0.000000 10 H 2.188687 3.924487 3.445768 2.500144 0.000000 11 H 3.488058 1.089535 2.132120 4.307289 5.013551 12 H 3.950724 2.134358 1.088574 2.459542 4.309080 13 C 1.487314 1.473647 2.465000 3.951919 3.489262 14 C 2.483896 2.447899 3.667475 5.273628 4.623577 15 H 2.767213 3.456944 4.588173 5.958634 4.871719 16 C 1.342586 3.757153 4.193746 4.569133 2.655416 17 H 2.136686 4.642156 4.854107 4.765173 2.466559 18 H 2.140587 4.187002 4.886230 5.552656 3.735016 19 H 3.484813 2.714076 4.042211 5.906843 5.580663 11 12 13 14 15 11 H 0.000000 12 H 2.498297 0.000000 13 C 2.188325 3.467853 0.000000 14 C 2.658411 4.571366 1.342502 0.000000 15 H 3.738457 5.554002 2.140169 1.081005 0.000000 16 C 4.624476 5.272428 2.484779 2.960031 2.739425 17 H 5.580575 5.902724 3.486072 4.035495 3.751151 18 H 4.875920 5.959470 2.769646 2.741449 2.186921 19 H 2.473513 4.771439 2.136632 1.079660 1.800585 16 17 18 19 16 C 0.000000 17 H 1.081093 0.000000 18 H 1.080613 1.802022 0.000000 19 H 4.033680 5.111535 3.750263 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 16 0 2.585930 -0.205377 -0.628187 2 8 0 2.576362 -1.422579 0.078044 3 8 0 2.870651 1.147185 -0.367534 4 6 0 -2.159200 -1.728598 -0.192146 5 6 0 -1.110915 -1.378972 0.577419 6 6 0 -0.794605 0.031835 0.862336 7 6 0 -2.716161 0.597919 -0.666465 8 6 0 -3.014677 -0.709375 -0.791787 9 1 0 -2.406927 -2.769669 -0.392086 10 1 0 -0.458344 -2.123957 1.035078 11 1 0 -3.340222 1.373751 -1.108868 12 1 0 -3.891957 -1.052102 -1.337600 13 6 0 -1.518478 1.054369 0.060752 14 6 0 -1.104266 2.327917 -0.033130 15 1 0 -0.216254 2.706816 0.453123 16 6 0 0.089413 0.352805 1.820474 17 1 0 0.619024 -0.382505 2.410045 18 1 0 0.338229 1.368805 2.091689 19 1 0 -1.621195 3.080655 -0.609181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5145018 0.5608026 0.4844189 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 321.3957348011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003887 0.000359 -0.001042 Ang= 0.46 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) = -0.141165236334E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9996 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 16 0.000114388 0.000089808 0.000203331 2 8 -0.000038246 -0.000178922 -0.000253091 3 8 -0.000067170 0.000066944 0.000047967 4 6 0.000009734 0.000119355 0.000001565 5 6 -0.000047453 -0.000034986 0.000054695 6 6 0.000021563 -0.000088690 -0.000059269 7 6 0.000008234 -0.000078130 -0.000030402 8 6 0.000008230 0.000070724 0.000034415 9 1 -0.000001973 -0.000000703 0.000007246 10 1 0.000028291 0.000065627 -0.000003632 11 1 -0.000009362 0.000011274 -0.000006650 12 1 -0.000003071 -0.000001482 -0.000004638 13 6 -0.000011262 -0.000017879 0.000001724 14 6 0.000011499 -0.000029087 -0.000006273 15 1 0.000000144 0.000004301 0.000001922 16 6 -0.000028365 -0.000016753 0.000014138 17 1 0.000003495 0.000009534 0.000001294 18 1 -0.000001719 0.000003058 -0.000004232 19 1 0.000003042 0.000006008 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253091 RMS 0.000062932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284219 RMS 0.000037391 Search for a saddle point. Step number 56 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00029 0.00016 0.00022 0.00136 0.00166 Eigenvalues --- 0.00188 0.00728 0.00904 0.01255 0.01631 Eigenvalues --- 0.01782 0.01824 0.01854 0.01933 0.02127 Eigenvalues --- 0.02444 0.02638 0.03224 0.04374 0.04685 Eigenvalues --- 0.07771 0.08580 0.08655 0.10085 0.10790 Eigenvalues --- 0.11005 0.11136 0.11321 0.11563 0.11958 Eigenvalues --- 0.13935 0.14863 0.18044 0.26023 0.26778 Eigenvalues --- 0.26998 0.27037 0.27443 0.27790 0.27927 Eigenvalues --- 0.28416 0.32788 0.35951 0.39296 0.41880 Eigenvalues --- 0.46596 0.51439 0.53003 0.63852 0.76284 Eigenvalues --- 0.78257 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D35 1 -0.59184 0.40976 -0.23937 -0.23924 0.23622 D34 A13 A14 A9 D29 1 0.23533 -0.19738 0.17405 -0.16668 -0.14974 RFO step: Lambda0=7.465508425D-07 Lambda=-1.16545279D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01081407 RMS(Int)= 0.00003559 Iteration 2 RMS(Cart)= 0.00003843 RMS(Int)= 0.00001163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65937 -0.00028 0.00000 -0.00064 -0.00065 2.65873 R2 2.65803 -0.00008 0.00000 -0.00010 -0.00011 2.65792 R3 7.03204 -0.00001 0.00000 0.03852 0.03851 7.07055 R4 7.60381 0.00000 0.00000 -0.00647 -0.00646 7.59736 R5 2.54473 0.00006 0.00000 0.00021 0.00021 2.54494 R6 2.75811 0.00001 0.00000 -0.00005 -0.00005 2.75806 R7 2.05726 0.00000 0.00000 -0.00005 -0.00005 2.05721 R8 2.78477 0.00010 0.00000 0.00012 0.00013 2.78490 R9 2.06171 0.00000 0.00000 -0.00010 -0.00010 2.06161 R10 2.81062 0.00001 0.00000 -0.00002 -0.00002 2.81059 R11 2.53712 0.00002 0.00000 0.00003 0.00003 2.53715 R12 2.54506 0.00011 0.00000 0.00014 0.00014 2.54520 R13 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05892 R14 2.78479 0.00003 0.00000 -0.00004 -0.00003 2.78476 R15 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R16 2.53696 0.00002 0.00000 0.00003 0.00003 2.53699 R17 2.04280 0.00000 0.00000 0.00006 0.00006 2.04286 R18 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R19 2.04297 0.00000 0.00000 0.00001 0.00001 2.04298 R20 2.04206 0.00000 0.00000 0.00004 0.00004 2.04210 A1 2.40402 0.00000 0.00000 -0.00021 -0.00020 2.40382 A2 1.63479 0.00005 0.00000 -0.00020 -0.00023 1.63456 A3 1.16550 -0.00002 0.00000 0.00320 0.00320 1.16870 A4 2.10571 -0.00005 0.00000 -0.00019 -0.00019 2.10551 A5 2.12985 0.00002 0.00000 0.00001 0.00001 2.12986 A6 2.04763 0.00003 0.00000 0.00018 0.00018 2.04781 A7 2.33454 0.00000 0.00000 0.00425 0.00423 2.33877 A8 1.39436 -0.00004 0.00000 -0.01088 -0.01087 1.38349 A9 0.99513 0.00005 0.00000 0.00947 0.00946 1.00459 A10 2.12486 0.00004 0.00000 0.00018 0.00018 2.12505 A11 2.12711 -0.00006 0.00000 -0.00084 -0.00086 2.12625 A12 2.03112 0.00002 0.00000 0.00066 0.00067 2.03179 A13 1.98428 -0.00001 0.00000 0.01343 0.01343 1.99771 A14 1.65895 0.00003 0.00000 -0.00566 -0.00566 1.65329 A15 1.10636 -0.00001 0.00000 -0.00718 -0.00716 1.09921 A16 2.03703 0.00000 0.00000 0.00010 0.00009 2.03712 A17 2.10387 -0.00002 0.00000 -0.00025 -0.00022 2.10366 A18 2.14209 0.00002 0.00000 0.00016 0.00013 2.14222 A19 2.12522 -0.00002 0.00000 -0.00018 -0.00019 2.12504 A20 2.12553 0.00002 0.00000 0.00012 0.00013 2.12566 A21 2.03234 0.00000 0.00000 0.00006 0.00006 2.03240 A22 2.10563 0.00001 0.00000 0.00008 0.00008 2.10571 A23 2.04710 0.00000 0.00000 0.00005 0.00005 2.04715 A24 2.13045 -0.00001 0.00000 -0.00012 -0.00012 2.13032 A25 2.03596 -0.00002 0.00000 0.00001 0.00001 2.03597 A26 2.14090 0.00002 0.00000 0.00001 0.00001 2.14091 A27 2.10608 0.00000 0.00000 -0.00003 -0.00003 2.10605 A28 2.15856 0.00000 0.00000 0.00000 0.00000 2.15856 A29 2.15433 -0.00001 0.00000 -0.00005 -0.00005 2.15428 A30 1.97027 0.00001 0.00000 0.00006 0.00006 1.97033 A31 2.15214 -0.00001 0.00000 -0.00008 -0.00008 2.15206 A32 2.15976 0.00000 0.00000 0.00000 0.00000 2.15976 A33 1.97123 0.00001 0.00000 0.00008 0.00008 1.97130 D1 1.74620 0.00006 0.00000 -0.00636 -0.00637 1.73983 D2 -1.39594 -0.00004 0.00000 0.00171 0.00171 -1.39423 D3 1.42998 0.00002 0.00000 -0.00256 -0.00259 1.42739 D4 -0.74640 0.00000 0.00000 0.00662 0.00660 -0.73979 D5 -3.02959 -0.00003 0.00000 0.00220 0.00223 -3.02736 D6 -0.01400 0.00001 0.00000 0.00310 0.00312 -0.01088 D7 -2.14526 0.00001 0.00000 0.00114 0.00117 -2.14409 D8 1.96927 -0.00001 0.00000 -0.00382 -0.00385 1.96543 D9 -1.86683 0.00002 0.00000 0.01343 0.01343 -1.85340 D10 0.01569 0.00000 0.00000 -0.00061 -0.00061 0.01508 D11 -3.14119 -0.00001 0.00000 -0.00095 -0.00095 3.14105 D12 1.27719 0.00002 0.00000 0.01344 0.01345 1.29064 D13 -3.12347 -0.00001 0.00000 -0.00059 -0.00059 -3.12407 D14 0.00283 -0.00001 0.00000 -0.00093 -0.00094 0.00190 D15 0.08393 0.00000 0.00000 -0.00022 -0.00021 0.08371 D16 -3.05848 0.00000 0.00000 -0.00014 -0.00014 -3.05861 D17 -3.05998 0.00000 0.00000 -0.00023 -0.00023 -3.06021 D18 0.08080 0.00000 0.00000 -0.00015 -0.00015 0.08065 D19 0.26584 -0.00003 0.00000 -0.00294 -0.00293 0.26291 D20 2.17128 -0.00001 0.00000 -0.00097 -0.00094 2.17033 D21 -0.99078 -0.00001 0.00000 -0.00073 -0.00070 -0.99148 D22 -2.10275 -0.00002 0.00000 -0.00061 -0.00063 -2.10339 D23 -0.19732 0.00000 0.00000 0.00136 0.00136 -0.19596 D24 2.92382 0.00001 0.00000 0.00160 0.00160 2.92541 D25 1.05333 -0.00002 0.00000 -0.00028 -0.00030 1.05303 D26 2.95876 0.00001 0.00000 0.00169 0.00169 2.96045 D27 -0.20329 0.00001 0.00000 0.00193 0.00193 -0.20136 D28 2.36631 -0.00001 0.00000 0.01108 0.01108 2.37738 D29 -0.75120 -0.00001 0.00000 0.01124 0.01123 -0.73997 D30 0.27648 -0.00001 0.00000 -0.00131 -0.00131 0.27517 D31 -2.84103 -0.00001 0.00000 -0.00115 -0.00115 -2.84218 D32 -2.84416 -0.00001 0.00000 -0.00156 -0.00155 -2.84572 D33 0.32151 -0.00001 0.00000 -0.00140 -0.00140 0.32012 D34 -1.77969 0.00001 0.00000 -0.01306 -0.01308 -1.79277 D35 1.37474 0.00001 0.00000 -0.01293 -0.01295 1.36179 D36 0.01927 -0.00001 0.00000 -0.00008 -0.00007 0.01920 D37 -3.10948 -0.00001 0.00000 0.00005 0.00006 -3.10943 D38 3.13914 0.00000 0.00000 0.00018 0.00019 3.13933 D39 0.01038 0.00000 0.00000 0.00031 0.00031 0.01070 D40 3.13856 -0.00001 0.00000 0.00017 0.00017 3.13873 D41 -0.00218 0.00000 0.00000 0.00008 0.00008 -0.00210 D42 0.01158 0.00000 0.00000 0.00021 0.00021 0.01179 D43 -3.12916 0.00000 0.00000 0.00013 0.00013 -3.12903 D44 -0.19320 0.00000 0.00000 0.00056 0.00056 -0.19264 D45 2.92483 0.00000 0.00000 0.00041 0.00041 2.92523 D46 2.96227 0.00001 0.00000 0.00061 0.00060 2.96288 D47 -0.20289 0.00001 0.00000 0.00045 0.00045 -0.20244 D48 0.01026 0.00000 0.00000 -0.00005 -0.00005 0.01021 D49 -3.13886 0.00000 0.00000 0.00004 0.00004 -3.13883 D50 -3.10631 0.00000 0.00000 0.00012 0.00012 -3.10620 D51 0.02775 0.00000 0.00000 0.00020 0.00020 0.02795 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.041476 0.001800 NO RMS Displacement 0.010826 0.001200 NO Predicted change in Energy=-2.063371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.660783 -0.781040 0.651426 2 8 0 -2.560953 -0.007154 1.822155 3 8 0 -2.532851 -2.132410 0.283049 4 6 0 1.415668 2.130030 0.262433 5 6 0 0.908551 1.157004 1.043276 6 6 0 1.006584 -0.265729 0.671759 7 6 0 2.094299 0.536783 -1.454934 8 6 0 2.070105 1.804567 -1.000869 9 1 0 1.359944 3.181147 0.540214 10 1 0 0.416024 1.378208 1.991263 11 1 0 2.575311 0.274028 -2.396565 12 1 0 2.530146 2.623982 -1.550337 13 6 0 1.456094 -0.565567 -0.713919 14 6 0 1.274516 -1.763930 -1.291251 15 1 0 0.784350 -2.595593 -0.804724 16 6 0 0.721661 -1.225448 1.566375 17 1 0 0.396266 -1.017917 2.576236 18 1 0 0.803661 -2.282835 1.359051 19 1 0 1.597880 -1.995766 -2.294921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406937 0.000000 3 O 1.406509 2.624186 0.000000 4 C 5.024251 4.776380 5.810303 0.000000 5 C 4.080405 3.741573 4.820937 1.346723 0.000000 6 C 3.703450 3.757338 4.020347 2.464661 1.473704 7 C 5.365092 5.718964 5.617445 2.438919 2.834030 8 C 5.638861 5.718260 6.191562 1.459502 2.438663 9 H 5.646020 5.213642 6.591955 1.088630 2.134006 10 H 3.990521 3.287889 4.892678 2.133864 1.090960 11 H 6.149805 6.652658 6.250167 3.443803 3.923040 12 H 6.586933 6.649501 7.184601 2.184533 3.392407 13 C 4.342727 4.783321 4.400070 2.867253 2.520872 14 C 4.497404 5.243127 4.136452 4.194851 3.757100 15 H 4.157152 4.979112 3.521591 4.885580 4.184796 16 C 3.532076 3.510729 3.614049 3.666217 2.446353 17 H 3.620298 3.214875 3.883365 4.037627 2.709739 18 H 3.841678 4.088253 3.508948 4.588082 3.455894 19 H 5.319091 6.180678 4.871092 4.857515 4.643134 6 7 8 9 10 6 C 0.000000 7 C 2.519915 0.000000 8 C 2.866163 1.346862 0.000000 9 H 3.467437 3.393016 2.185003 0.000000 10 H 2.189151 3.924395 3.445377 2.499423 0.000000 11 H 3.488102 1.089532 2.132076 4.307334 5.013458 12 H 3.950871 2.134354 1.088574 2.459717 4.308642 13 C 1.487302 1.473629 2.465134 3.952210 3.489702 14 C 2.483909 2.447880 3.667622 5.274026 4.624385 15 H 2.767247 3.456952 4.588360 5.959102 4.872812 16 C 1.342602 3.757380 4.194048 4.569300 2.655743 17 H 2.136658 4.642278 4.854260 4.765103 2.466577 18 H 2.140622 4.187422 4.886712 5.552931 3.735397 19 H 3.484803 2.714003 4.042288 5.907202 5.581385 11 12 13 14 15 11 H 0.000000 12 H 2.498084 0.000000 13 C 2.188347 3.467911 0.000000 14 C 2.658394 4.571379 1.342518 0.000000 15 H 3.738479 5.554071 2.140208 1.081034 0.000000 16 C 4.624861 5.272820 2.484870 2.960006 2.739222 17 H 5.580870 5.903006 3.486112 4.035507 3.751074 18 H 4.876570 5.960045 2.769816 2.741362 2.186346 19 H 2.473391 4.771330 2.136618 1.079660 1.800642 16 17 18 19 16 C 0.000000 17 H 1.081097 0.000000 18 H 1.080635 1.802089 0.000000 19 H 4.033703 5.111579 3.750294 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 16 0 2.588494 -0.204042 -0.629367 2 8 0 2.577804 -1.429772 0.061245 3 8 0 2.870613 1.145339 -0.350356 4 6 0 -2.182764 -1.718227 -0.198731 5 6 0 -1.128719 -1.384370 0.570159 6 6 0 -0.794637 0.021332 0.860322 7 6 0 -2.713308 0.617010 -0.660811 8 6 0 -3.027372 -0.686165 -0.791716 9 1 0 -2.443098 -2.755378 -0.402841 10 1 0 -0.484993 -2.139673 1.023289 11 1 0 -3.329342 1.402049 -1.098184 12 1 0 -3.909771 -1.015874 -1.337296 13 6 0 -1.508823 1.056112 0.065818 14 6 0 -1.080388 2.325353 -0.022648 15 1 0 -0.186909 2.691668 0.463297 16 6 0 0.096562 0.327131 1.816791 17 1 0 0.619272 -0.417330 2.401018 18 1 0 0.358513 1.338796 2.091905 19 1 0 -1.590223 3.086820 -0.593527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5198794 0.5598390 0.4836524 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 321.3979776143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004300 -0.000219 0.002210 Ang= -0.55 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) = -0.141169109398E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 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 16 0.000094213 -0.000003175 -0.000014403 2 8 -0.000036080 0.000019739 0.000018713 3 8 -0.000054005 -0.000034824 -0.000004684 4 6 -0.000014842 -0.000020128 0.000017247 5 6 0.000022556 0.000066751 -0.000016442 6 6 0.000000403 -0.000006409 0.000002569 7 6 0.000009135 0.000004598 -0.000007218 8 6 0.000003382 0.000005311 0.000000493 9 1 0.000010762 0.000000267 0.000007296 10 1 -0.000003936 -0.000014324 -0.000001808 11 1 -0.000009384 0.000002362 -0.000006230 12 1 -0.000003667 0.000000982 -0.000001646 13 6 -0.000021880 -0.000004337 0.000002840 14 6 0.000015912 -0.000009834 0.000004482 15 1 -0.000000895 -0.000001755 0.000000465 16 6 -0.000011063 -0.000008980 -0.000001283 17 1 0.000005468 0.000001152 0.000000749 18 1 -0.000004899 0.000001655 -0.000001735 19 1 -0.000001181 0.000000950 0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094213 RMS 0.000020253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044061 RMS 0.000009785 Search for a saddle point. Step number 57 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00038 0.00019 0.00034 0.00124 0.00163 Eigenvalues --- 0.00181 0.00729 0.00903 0.01249 0.01624 Eigenvalues --- 0.01759 0.01823 0.01854 0.01933 0.02127 Eigenvalues --- 0.02444 0.02638 0.03224 0.04370 0.04685 Eigenvalues --- 0.07752 0.08580 0.08655 0.10068 0.10788 Eigenvalues --- 0.11000 0.11136 0.11320 0.11563 0.11949 Eigenvalues --- 0.13924 0.14861 0.18044 0.26019 0.26778 Eigenvalues --- 0.26998 0.27037 0.27442 0.27790 0.27927 Eigenvalues --- 0.28416 0.32761 0.35947 0.39298 0.41893 Eigenvalues --- 0.46601 0.51428 0.53004 0.63851 0.76282 Eigenvalues --- 0.78256 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D34 1 -0.65988 0.31638 -0.24473 -0.24385 0.22570 D35 A13 A14 A9 A8 1 0.22565 -0.19069 0.16891 -0.16764 0.13795 RFO step: Lambda0=2.231588569D-07 Lambda=-4.49041010D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00529112 RMS(Int)= 0.00001038 Iteration 2 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65873 0.00003 0.00000 0.00004 0.00004 2.65876 R2 2.65792 0.00002 0.00000 0.00002 0.00002 2.65794 R3 7.07055 -0.00001 0.00000 -0.01389 -0.01389 7.05666 R4 7.59736 0.00001 0.00000 0.01329 0.01329 7.61064 R5 2.54494 -0.00003 0.00000 -0.00004 -0.00004 2.54489 R6 2.75806 0.00000 0.00000 -0.00003 -0.00003 2.75803 R7 2.05721 0.00000 0.00000 0.00001 0.00001 2.05722 R8 2.78490 0.00003 0.00000 0.00000 0.00000 2.78490 R9 2.06161 0.00000 0.00000 0.00005 0.00005 2.06167 R10 2.81059 0.00000 0.00000 0.00002 0.00001 2.81061 R11 2.53715 0.00001 0.00000 0.00002 0.00002 2.53717 R12 2.54520 0.00001 0.00000 -0.00002 -0.00002 2.54518 R13 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R14 2.78476 0.00002 0.00000 0.00000 0.00001 2.78476 R15 2.05711 0.00000 0.00000 0.00001 0.00001 2.05711 R16 2.53699 0.00001 0.00000 0.00002 0.00002 2.53701 R17 2.04286 0.00000 0.00000 -0.00004 -0.00004 2.04281 R18 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R19 2.04298 0.00000 0.00000 0.00000 0.00000 2.04297 R20 2.04210 0.00000 0.00000 -0.00002 -0.00002 2.04208 A1 2.40382 0.00001 0.00000 0.00007 0.00007 2.40389 A2 1.63456 -0.00001 0.00000 0.00258 0.00257 1.63713 A3 1.16870 -0.00003 0.00000 -0.00261 -0.00261 1.16608 A4 2.10551 0.00000 0.00000 0.00002 0.00002 2.10553 A5 2.12986 0.00000 0.00000 -0.00002 -0.00001 2.12985 A6 2.04781 0.00000 0.00000 -0.00001 -0.00001 2.04780 A7 2.33877 0.00000 0.00000 -0.00283 -0.00283 2.33593 A8 1.38349 -0.00001 0.00000 0.00473 0.00474 1.38822 A9 1.00459 0.00000 0.00000 -0.00316 -0.00316 1.00143 A10 2.12505 0.00001 0.00000 0.00009 0.00010 2.12514 A11 2.12625 0.00000 0.00000 0.00004 0.00004 2.12628 A12 2.03179 -0.00001 0.00000 -0.00013 -0.00013 2.03166 A13 1.99771 0.00001 0.00000 -0.00542 -0.00542 1.99229 A14 1.65329 -0.00001 0.00000 0.00471 0.00471 1.65800 A15 1.09921 -0.00001 0.00000 0.00011 0.00011 1.09932 A16 2.03712 -0.00001 0.00000 0.00005 0.00005 2.03717 A17 2.10366 0.00001 0.00000 -0.00002 -0.00002 2.10363 A18 2.14222 0.00000 0.00000 -0.00002 -0.00002 2.14220 A19 2.12504 0.00000 0.00000 -0.00003 -0.00003 2.12500 A20 2.12566 0.00000 0.00000 0.00007 0.00007 2.12573 A21 2.03240 0.00000 0.00000 -0.00003 -0.00003 2.03237 A22 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A23 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A24 2.13032 0.00000 0.00000 0.00000 0.00000 2.13033 A25 2.03597 0.00000 0.00000 0.00011 0.00011 2.03608 A26 2.14091 0.00000 0.00000 0.00001 0.00001 2.14092 A27 2.10605 0.00000 0.00000 -0.00012 -0.00012 2.10593 A28 2.15856 0.00000 0.00000 0.00001 0.00001 2.15857 A29 2.15428 0.00000 0.00000 -0.00001 -0.00001 2.15427 A30 1.97033 0.00000 0.00000 0.00000 0.00000 1.97033 A31 2.15206 0.00000 0.00000 -0.00001 -0.00001 2.15205 A32 2.15976 0.00000 0.00000 0.00003 0.00003 2.15979 A33 1.97130 0.00000 0.00000 -0.00002 -0.00002 1.97128 D1 1.73983 0.00004 0.00000 0.00275 0.00275 1.74258 D2 -1.39423 -0.00004 0.00000 -0.00075 -0.00075 -1.39498 D3 1.42739 0.00001 0.00000 0.00439 0.00438 1.43177 D4 -0.73979 0.00001 0.00000 0.00055 0.00055 -0.73925 D5 -3.02736 0.00002 0.00000 0.00296 0.00297 -3.02439 D6 -0.01088 0.00000 0.00000 0.00305 0.00305 -0.00784 D7 -2.14409 0.00000 0.00000 0.00230 0.00231 -2.14178 D8 1.96543 0.00000 0.00000 0.00500 0.00500 1.97043 D9 -1.85340 0.00001 0.00000 -0.00540 -0.00539 -1.85879 D10 0.01508 0.00000 0.00000 0.00000 0.00000 0.01508 D11 3.14105 0.00001 0.00000 0.00015 0.00015 3.14120 D12 1.29064 0.00001 0.00000 -0.00538 -0.00538 1.28526 D13 -3.12407 0.00000 0.00000 0.00001 0.00001 -3.12406 D14 0.00190 0.00001 0.00000 0.00016 0.00016 0.00206 D15 0.08371 0.00000 0.00000 -0.00048 -0.00048 0.08323 D16 -3.05861 -0.00001 0.00000 -0.00049 -0.00049 -3.05910 D17 -3.06021 0.00000 0.00000 -0.00049 -0.00049 -3.06071 D18 0.08065 0.00000 0.00000 -0.00050 -0.00050 0.08015 D19 0.26291 0.00000 0.00000 -0.00157 -0.00157 0.26135 D20 2.17033 0.00000 0.00000 0.00082 0.00083 2.17116 D21 -0.99148 0.00000 0.00000 0.00086 0.00087 -0.99061 D22 -2.10339 0.00000 0.00000 -0.00139 -0.00140 -2.10478 D23 -0.19596 0.00000 0.00000 0.00100 0.00100 -0.19496 D24 2.92541 0.00000 0.00000 0.00104 0.00104 2.92645 D25 1.05303 0.00000 0.00000 -0.00154 -0.00154 1.05149 D26 2.96045 0.00000 0.00000 0.00085 0.00085 2.96130 D27 -0.20136 0.00000 0.00000 0.00089 0.00089 -0.20047 D28 2.37738 0.00000 0.00000 -0.00492 -0.00492 2.37246 D29 -0.73997 0.00000 0.00000 -0.00513 -0.00512 -0.74509 D30 0.27517 -0.00001 0.00000 -0.00149 -0.00149 0.27368 D31 -2.84218 -0.00001 0.00000 -0.00170 -0.00170 -2.84388 D32 -2.84572 -0.00001 0.00000 -0.00153 -0.00153 -2.84725 D33 0.32012 -0.00001 0.00000 -0.00174 -0.00174 0.31838 D34 -1.79277 -0.00001 0.00000 0.00642 0.00642 -1.78635 D35 1.36179 -0.00001 0.00000 0.00640 0.00640 1.36819 D36 0.01920 0.00000 0.00000 -0.00014 -0.00014 0.01906 D37 -3.10943 0.00000 0.00000 -0.00016 -0.00016 -3.10958 D38 3.13933 0.00000 0.00000 -0.00010 -0.00010 3.13923 D39 0.01070 0.00000 0.00000 -0.00011 -0.00012 0.01058 D40 3.13873 0.00000 0.00000 -0.00001 -0.00001 3.13872 D41 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D42 0.01179 0.00000 0.00000 -0.00010 -0.00010 0.01169 D43 -3.12903 0.00000 0.00000 -0.00009 -0.00009 -3.12913 D44 -0.19264 0.00001 0.00000 0.00108 0.00108 -0.19155 D45 2.92523 0.00001 0.00000 0.00128 0.00128 2.92652 D46 2.96288 0.00001 0.00000 0.00100 0.00100 2.96388 D47 -0.20244 0.00001 0.00000 0.00120 0.00120 -0.20124 D48 0.01021 0.00000 0.00000 -0.00009 -0.00009 0.01012 D49 -3.13883 0.00000 0.00000 0.00001 0.00001 -3.13882 D50 -3.10620 0.00000 0.00000 -0.00030 -0.00030 -3.10650 D51 0.02795 0.00000 0.00000 -0.00021 -0.00021 0.02774 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.023395 0.001800 NO RMS Displacement 0.005293 0.001200 NO Predicted change in Energy=-1.126139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.664391 -0.773378 0.654855 2 8 0 -2.558581 0.003034 1.823409 3 8 0 -2.545231 -2.126489 0.289904 4 6 0 1.412410 2.128701 0.262275 5 6 0 0.906798 1.154508 1.042599 6 6 0 1.007319 -0.267943 0.670663 7 6 0 2.094715 0.537271 -1.455284 8 6 0 2.067719 1.804902 -1.000985 9 1 0 1.354794 3.179612 0.540473 10 1 0 0.413512 1.374463 1.990513 11 1 0 2.576429 0.275773 -2.396911 12 1 0 2.526062 2.625418 -1.550235 13 6 0 1.458922 -0.566684 -0.714580 14 6 0 1.281442 -1.765694 -1.291865 15 1 0 0.793440 -2.598757 -0.805610 16 6 0 0.722647 -1.228393 1.564587 17 1 0 0.395829 -1.021678 2.574154 18 1 0 0.806259 -2.285584 1.356973 19 1 0 1.606378 -1.996721 -2.295214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406958 0.000000 3 O 1.406519 2.624249 0.000000 4 C 5.019611 4.767008 5.811224 0.000000 5 C 4.076822 3.734221 4.821617 1.346700 0.000000 6 C 3.706369 3.757379 4.027379 2.464708 1.473705 7 C 5.368387 5.717377 5.627646 2.438893 2.833999 8 C 5.637571 5.711969 6.196898 1.459488 2.438645 9 H 5.638534 5.201065 6.589969 1.088635 2.133982 10 H 3.983804 3.277511 4.889058 2.133888 1.090987 11 H 6.154689 6.652355 6.262686 3.443771 3.923018 12 H 6.584454 6.641684 7.189210 2.184523 3.392400 13 C 4.349688 4.786052 4.413073 2.867318 2.520917 14 C 4.510434 5.251582 4.156392 4.195095 3.757348 15 H 4.173915 4.991703 3.545407 4.885935 4.185179 16 C 3.536479 3.514237 3.620831 3.666316 2.446345 17 H 3.620816 3.215927 3.884358 4.037711 2.709711 18 H 3.850344 4.096033 3.520857 4.588212 3.455889 19 H 5.332818 6.189423 4.892395 4.857724 4.643344 6 7 8 9 10 6 C 0.000000 7 C 2.520010 0.000000 8 C 2.866277 1.346850 0.000000 9 H 3.467467 3.393007 2.184991 0.000000 10 H 2.189088 3.924392 3.445394 2.499438 0.000000 11 H 3.488230 1.089537 2.132049 4.307308 5.013464 12 H 3.951013 2.134346 1.088577 2.459687 4.308671 13 C 1.487310 1.473633 2.465174 3.952308 3.489765 14 C 2.483932 2.447809 3.667697 5.274363 4.624705 15 H 2.767276 3.456887 4.588483 5.959581 4.873307 16 C 1.342610 3.757628 4.194313 4.569347 2.655530 17 H 2.136660 4.642511 4.854523 4.765114 2.466260 18 H 2.140635 4.187770 4.887057 5.553011 3.735179 19 H 3.484820 2.713866 4.042301 5.907524 5.581690 11 12 13 14 15 11 H 0.000000 12 H 2.498046 0.000000 13 C 2.188331 3.467942 0.000000 14 C 2.658139 4.571400 1.342528 0.000000 15 H 3.738210 5.554138 2.140204 1.081011 0.000000 16 C 4.625202 5.273166 2.484867 2.959774 2.738748 17 H 5.581208 5.903371 3.486110 4.035341 3.750744 18 H 4.877058 5.960496 2.769822 2.740880 2.185178 19 H 2.472967 4.771266 2.136621 1.079660 1.800621 16 17 18 19 16 C 0.000000 17 H 1.081095 0.000000 18 H 1.080623 1.802066 0.000000 19 H 4.033531 5.111446 3.749947 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 16 0 2.590277 -0.204790 -0.628413 2 8 0 2.576251 -1.427809 0.066970 3 8 0 2.877334 1.144721 -0.355073 4 6 0 -2.174459 -1.722979 -0.193797 5 6 0 -1.122948 -1.381258 0.575068 6 6 0 -0.795903 0.027043 0.860618 7 6 0 -2.716107 0.607968 -0.664437 8 6 0 -3.023382 -0.697195 -0.791460 9 1 0 -2.429525 -2.762117 -0.394449 10 1 0 -0.475972 -2.131783 1.031559 11 1 0 -3.335470 1.388399 -1.105356 12 1 0 -3.903287 -1.033180 -1.337244 13 6 0 -1.515029 1.055678 0.062584 14 6 0 -1.093897 2.327190 -0.028449 15 1 0 -0.203306 2.699948 0.457846 16 6 0 0.093623 0.340408 1.816206 17 1 0 0.619825 -0.399528 2.403040 18 1 0 0.350635 1.354237 2.087943 19 1 0 -1.607403 3.084242 -0.601903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5179338 0.5593563 0.4832128 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 321.3367624770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002191 0.000178 -0.000898 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) = -0.141172102462E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 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 16 0.000095709 -0.000018399 -0.000010530 2 8 -0.000029431 0.000005777 0.000004427 3 8 -0.000057625 -0.000004127 0.000006708 4 6 -0.000007865 -0.000001106 0.000012211 5 6 0.000004440 0.000038656 0.000005482 6 6 0.000009490 -0.000007533 -0.000012151 7 6 0.000007760 -0.000009535 -0.000010467 8 6 0.000004770 0.000014102 0.000003318 9 1 0.000008019 0.000000439 0.000006969 10 1 -0.000003960 -0.000005257 -0.000003357 11 1 -0.000008611 0.000002690 -0.000006193 12 1 -0.000003174 0.000000898 -0.000002069 13 6 -0.000019458 -0.000004948 0.000001975 14 6 0.000012293 -0.000014184 0.000002440 15 1 0.000002246 0.000000489 -0.000000276 16 6 -0.000014569 -0.000003293 0.000001729 17 1 0.000005316 0.000002425 0.000001065 18 1 -0.000004988 0.000001531 -0.000001861 19 1 -0.000000363 0.000001372 0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095709 RMS 0.000017683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046450 RMS 0.000008908 Search for a saddle point. Step number 58 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00035 0.00018 0.00030 0.00100 0.00163 Eigenvalues --- 0.00176 0.00728 0.00902 0.01228 0.01565 Eigenvalues --- 0.01684 0.01822 0.01852 0.01932 0.02127 Eigenvalues --- 0.02444 0.02636 0.03224 0.04351 0.04684 Eigenvalues --- 0.07760 0.08580 0.08654 0.10073 0.10788 Eigenvalues --- 0.10999 0.11136 0.11320 0.11563 0.11947 Eigenvalues --- 0.13925 0.14863 0.18044 0.26019 0.26778 Eigenvalues --- 0.26998 0.27037 0.27442 0.27790 0.27927 Eigenvalues --- 0.28416 0.32751 0.35946 0.39292 0.41894 Eigenvalues --- 0.46601 0.51425 0.53005 0.63849 0.76281 Eigenvalues --- 0.78253 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D35 1 -0.64014 0.36057 -0.22881 -0.22858 0.22128 D34 A13 A14 A9 D29 1 0.22066 -0.19032 0.16113 -0.15656 -0.15397 RFO step: Lambda0=1.104325636D-07 Lambda=-1.43853796D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00779518 RMS(Int)= 0.00003833 Iteration 2 RMS(Cart)= 0.00003640 RMS(Int)= 0.00001054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65876 0.00001 0.00000 0.00033 0.00034 2.65910 R2 2.65794 -0.00001 0.00000 0.00016 0.00017 2.65811 R3 7.05666 -0.00001 0.00000 0.03469 0.03469 7.09135 R4 7.61064 0.00001 0.00000 0.02984 0.02984 7.64048 R5 2.54489 -0.00001 0.00000 -0.00016 -0.00016 2.54474 R6 2.75803 0.00001 0.00000 -0.00010 -0.00009 2.75794 R7 2.05722 0.00000 0.00000 0.00006 0.00006 2.05729 R8 2.78490 0.00003 0.00000 -0.00016 -0.00017 2.78473 R9 2.06167 0.00000 0.00000 -0.00001 -0.00001 2.06166 R10 2.81061 0.00000 0.00000 0.00004 0.00004 2.81065 R11 2.53717 0.00000 0.00000 0.00007 0.00007 2.53724 R12 2.54518 0.00002 0.00000 -0.00011 -0.00010 2.54507 R13 2.05893 0.00000 0.00000 0.00005 0.00005 2.05898 R14 2.78476 0.00001 0.00000 -0.00009 -0.00009 2.78467 R15 2.05711 0.00000 0.00000 0.00003 0.00003 2.05714 R16 2.53701 0.00001 0.00000 0.00008 0.00008 2.53709 R17 2.04281 0.00000 0.00000 -0.00003 -0.00003 2.04279 R18 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R19 2.04297 0.00000 0.00000 -0.00009 -0.00009 2.04289 R20 2.04208 0.00000 0.00000 0.00002 0.00002 2.04210 A1 2.40389 0.00001 0.00000 0.00076 0.00078 2.40467 A2 1.63713 0.00000 0.00000 0.00108 0.00105 1.63818 A3 1.16608 -0.00003 0.00000 -0.00031 -0.00033 1.16575 A4 2.10553 0.00000 0.00000 0.00020 0.00020 2.10573 A5 2.12985 0.00000 0.00000 -0.00008 -0.00008 2.12977 A6 2.04780 0.00000 0.00000 -0.00012 -0.00012 2.04769 A7 2.33593 0.00000 0.00000 -0.00698 -0.00696 2.32898 A8 1.38822 -0.00001 0.00000 0.00071 0.00066 1.38888 A9 1.00143 0.00000 0.00000 0.00477 0.00480 1.00622 A10 2.12514 0.00001 0.00000 0.00017 0.00017 2.12531 A11 2.12628 0.00000 0.00000 0.00032 0.00034 2.12662 A12 2.03166 -0.00001 0.00000 -0.00048 -0.00050 2.03116 A13 1.99229 0.00001 0.00000 0.00256 0.00253 1.99482 A14 1.65800 0.00000 0.00000 0.00397 0.00397 1.66197 A15 1.09932 -0.00001 0.00000 -0.00734 -0.00732 1.09199 A16 2.03717 0.00000 0.00000 0.00037 0.00037 2.03754 A17 2.10363 0.00000 0.00000 -0.00025 -0.00026 2.10337 A18 2.14220 0.00000 0.00000 -0.00011 -0.00010 2.14210 A19 2.12500 0.00000 0.00000 -0.00009 -0.00009 2.12491 A20 2.12573 0.00000 0.00000 0.00022 0.00021 2.12594 A21 2.03237 0.00000 0.00000 -0.00012 -0.00012 2.03225 A22 2.10571 0.00000 0.00000 -0.00002 -0.00002 2.10569 A23 2.04715 0.00000 0.00000 -0.00002 -0.00002 2.04714 A24 2.13033 0.00000 0.00000 0.00003 0.00003 2.13036 A25 2.03608 -0.00001 0.00000 0.00045 0.00044 2.03652 A26 2.14092 0.00000 0.00000 -0.00003 -0.00002 2.14090 A27 2.10593 0.00000 0.00000 -0.00041 -0.00040 2.10553 A28 2.15857 0.00000 0.00000 0.00009 0.00009 2.15866 A29 2.15427 0.00000 0.00000 0.00001 0.00001 2.15428 A30 1.97033 0.00000 0.00000 -0.00010 -0.00010 1.97023 A31 2.15205 0.00000 0.00000 0.00011 0.00011 2.15216 A32 2.15979 0.00000 0.00000 0.00008 0.00008 2.15987 A33 1.97128 0.00000 0.00000 -0.00019 -0.00019 1.97110 D1 1.74258 0.00005 0.00000 0.00030 0.00029 1.74286 D2 -1.39498 -0.00004 0.00000 -0.00683 -0.00681 -1.40180 D3 1.43177 0.00001 0.00000 0.01352 0.01354 1.44531 D4 -0.73925 0.00001 0.00000 0.01557 0.01559 -0.72366 D5 -3.02439 0.00001 0.00000 0.02078 0.02076 -3.00363 D6 -0.00784 0.00000 0.00000 0.01611 0.01612 0.00828 D7 -2.14178 0.00000 0.00000 0.01236 0.01236 -2.12942 D8 1.97043 0.00000 0.00000 0.01292 0.01293 1.98336 D9 -1.85879 0.00001 0.00000 0.00515 0.00516 -1.85363 D10 0.01508 0.00000 0.00000 -0.00009 -0.00009 0.01498 D11 3.14120 0.00001 0.00000 0.00059 0.00059 -3.14140 D12 1.28526 0.00001 0.00000 0.00509 0.00510 1.29036 D13 -3.12406 0.00000 0.00000 -0.00015 -0.00015 -3.12421 D14 0.00206 0.00000 0.00000 0.00053 0.00053 0.00259 D15 0.08323 0.00000 0.00000 -0.00188 -0.00188 0.08135 D16 -3.05910 0.00000 0.00000 -0.00198 -0.00198 -3.06108 D17 -3.06071 0.00000 0.00000 -0.00183 -0.00182 -3.06253 D18 0.08015 0.00000 0.00000 -0.00192 -0.00192 0.07823 D19 0.26135 0.00000 0.00000 -0.01110 -0.01109 0.25025 D20 2.17116 0.00000 0.00000 -0.00394 -0.00393 2.16723 D21 -0.99061 0.00000 0.00000 -0.00348 -0.00347 -0.99408 D22 -2.10478 0.00000 0.00000 -0.00305 -0.00305 -2.10783 D23 -0.19496 0.00000 0.00000 0.00411 0.00411 -0.19085 D24 2.92645 0.00000 0.00000 0.00457 0.00457 2.93102 D25 1.05149 0.00000 0.00000 -0.00369 -0.00370 1.04779 D26 2.96130 0.00000 0.00000 0.00347 0.00346 2.96476 D27 -0.20047 0.00000 0.00000 0.00392 0.00392 -0.19655 D28 2.37246 0.00000 0.00000 -0.00038 -0.00040 2.37206 D29 -0.74509 0.00000 0.00000 -0.00108 -0.00110 -0.74620 D30 0.27368 -0.00001 0.00000 -0.00609 -0.00608 0.26760 D31 -2.84388 -0.00001 0.00000 -0.00679 -0.00678 -2.85066 D32 -2.84725 -0.00001 0.00000 -0.00655 -0.00655 -2.85380 D33 0.31838 -0.00001 0.00000 -0.00725 -0.00725 0.31113 D34 -1.78635 -0.00001 0.00000 -0.00027 -0.00026 -1.78660 D35 1.36819 -0.00001 0.00000 -0.00015 -0.00014 1.36805 D36 0.01906 0.00000 0.00000 -0.00059 -0.00060 0.01846 D37 -3.10958 0.00000 0.00000 -0.00048 -0.00048 -3.11007 D38 3.13923 0.00000 0.00000 -0.00010 -0.00011 3.13912 D39 0.01058 0.00000 0.00000 0.00001 0.00001 0.01059 D40 3.13872 0.00000 0.00000 -0.00008 -0.00008 3.13864 D41 -0.00210 0.00000 0.00000 0.00002 0.00002 -0.00208 D42 0.01169 0.00000 0.00000 -0.00046 -0.00046 0.01124 D43 -3.12913 0.00000 0.00000 -0.00036 -0.00036 -3.12948 D44 -0.19155 0.00001 0.00000 0.00447 0.00446 -0.18709 D45 2.92652 0.00001 0.00000 0.00516 0.00515 2.93167 D46 2.96388 0.00001 0.00000 0.00410 0.00410 2.96798 D47 -0.20124 0.00001 0.00000 0.00480 0.00480 -0.19644 D48 0.01012 0.00000 0.00000 -0.00024 -0.00024 0.00988 D49 -3.13882 0.00000 0.00000 0.00012 0.00012 -3.13871 D50 -3.10650 0.00000 0.00000 -0.00099 -0.00099 -3.10748 D51 0.02774 0.00000 0.00000 -0.00063 -0.00063 0.02712 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.035376 0.001800 NO RMS Displacement 0.007800 0.001200 NO Predicted change in Energy=-6.602671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.675251 -0.779939 0.653948 2 8 0 -2.577301 0.011567 1.813241 3 8 0 -2.556107 -2.137770 0.306599 4 6 0 1.417769 2.129134 0.264094 5 6 0 0.913334 1.154597 1.044605 6 6 0 1.009935 -0.267391 0.670227 7 6 0 2.093336 0.539393 -1.457541 8 6 0 2.068081 1.806556 -1.002002 9 1 0 1.362803 3.179709 0.544223 10 1 0 0.423246 1.373539 1.994404 11 1 0 2.571311 0.278878 -2.401376 12 1 0 2.524126 2.627643 -1.552336 13 6 0 1.461127 -0.565526 -0.715302 14 6 0 1.287069 -1.765552 -1.291614 15 1 0 0.802578 -2.600026 -0.804300 16 6 0 0.721640 -1.228373 1.562473 17 1 0 0.395179 -1.022342 2.572246 18 1 0 0.801769 -2.285525 1.353233 19 1 0 1.611831 -1.996208 -2.295103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407137 0.000000 3 O 1.406610 2.624894 0.000000 4 C 5.036617 4.779595 5.830949 0.000000 5 C 4.095484 3.752580 4.839562 1.346616 0.000000 6 C 3.720695 3.775256 4.043167 2.464672 1.473615 7 C 5.379447 5.726383 5.647717 2.438790 2.834010 8 C 5.650781 5.720765 6.217174 1.459438 2.438665 9 H 5.656566 5.212672 6.609834 1.088669 2.133889 10 H 4.004369 3.300162 4.904541 2.134004 1.090982 11 H 6.162996 6.659028 6.282017 3.443667 3.923080 12 H 6.596426 6.647971 7.209269 2.184480 3.392435 13 C 4.362390 4.799528 4.433328 2.867454 2.521145 14 C 4.522900 5.266082 4.178855 4.195937 3.758306 15 H 4.187421 5.009542 3.567708 4.887216 4.186634 16 C 3.544768 3.533178 3.625996 3.666503 2.446115 17 H 3.628521 3.237390 3.884254 4.037953 2.709472 18 H 3.852980 4.111733 3.520314 4.588562 3.455740 19 H 5.343715 6.201490 4.915343 4.858559 4.644256 6 7 8 9 10 6 C 0.000000 7 C 2.520329 0.000000 8 C 2.866580 1.346795 0.000000 9 H 3.467405 3.392935 2.184897 0.000000 10 H 2.188675 3.924402 3.445495 2.499609 0.000000 11 H 3.488704 1.089566 2.131969 4.307188 5.013517 12 H 3.951428 2.134328 1.088591 2.459472 4.308809 13 C 1.487330 1.473585 2.465231 3.952576 3.489940 14 C 2.483970 2.447523 3.667943 5.275570 4.625797 15 H 2.767383 3.456693 4.588959 5.961350 4.875023 16 C 1.342648 3.758594 4.195262 4.569367 2.654345 17 H 2.136715 4.643483 4.855565 4.765124 2.464738 18 H 2.140723 4.189124 4.888334 5.553201 3.734050 19 H 3.484863 2.713416 4.042436 5.908799 5.582813 11 12 13 14 15 11 H 0.000000 12 H 2.497958 0.000000 13 C 2.188235 3.467986 0.000000 14 C 2.657169 4.571482 1.342569 0.000000 15 H 3.737266 5.554440 2.140279 1.080996 0.000000 16 C 4.626575 5.274453 2.484847 2.958730 2.736712 17 H 5.582620 5.904827 3.486101 4.034506 3.749149 18 H 4.878990 5.962220 2.769835 2.738814 2.180335 19 H 2.471419 4.771162 2.136664 1.079659 1.800550 16 17 18 19 16 C 0.000000 17 H 1.081049 0.000000 18 H 1.080635 1.801926 0.000000 19 H 4.032729 5.110748 3.748368 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 16 0 2.599504 -0.203959 -0.626932 2 8 0 2.582497 -1.434268 0.055773 3 8 0 2.894032 1.141580 -0.341749 4 6 0 -2.182215 -1.723289 -0.186129 5 6 0 -1.132353 -1.378969 0.583681 6 6 0 -0.802662 0.030263 0.861009 7 6 0 -2.718481 0.605634 -0.672172 8 6 0 -3.027028 -0.699738 -0.793250 9 1 0 -2.438995 -2.763189 -0.380739 10 1 0 -0.488020 -2.127694 1.046808 11 1 0 -3.334825 1.384392 -1.120289 12 1 0 -3.904944 -1.037591 -1.341109 13 6 0 -1.520406 1.056043 0.058034 14 6 0 -1.101003 2.328098 -0.034009 15 1 0 -0.213070 2.703468 0.455097 16 6 0 0.088652 0.347114 1.813829 17 1 0 0.613883 -0.390506 2.404351 18 1 0 0.348216 1.361890 2.079592 19 1 0 -1.613570 3.083142 -0.610937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5169929 0.5561518 0.4806900 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 321.0861073658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000899 0.000523 0.000141 Ang= 0.12 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) = -0.141176079479E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9996 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 16 0.000118355 0.000032598 0.000121705 2 8 -0.000028671 -0.000177833 -0.000192177 3 8 -0.000054765 0.000130803 0.000070571 4 6 0.000017499 0.000114920 0.000001561 5 6 -0.000059825 -0.000031073 0.000049302 6 6 0.000010757 -0.000085663 -0.000045801 7 6 0.000021697 -0.000051627 -0.000037297 8 6 0.000004689 0.000061769 0.000021043 9 1 0.000000364 -0.000000116 0.000006110 10 1 0.000016314 0.000053977 -0.000006893 11 1 -0.000005359 0.000008091 -0.000004129 12 1 -0.000001909 -0.000001269 -0.000002521 13 6 -0.000024027 -0.000040318 0.000011373 14 6 -0.000000941 -0.000025085 -0.000005915 15 1 0.000003808 0.000005089 0.000000664 16 6 -0.000020310 -0.000007542 0.000014680 17 1 0.000009063 0.000006418 0.000002762 18 1 -0.000008634 0.000002293 -0.000004691 19 1 0.000001896 0.000004566 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192177 RMS 0.000054703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234991 RMS 0.000035003 Search for a saddle point. Step number 59 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00028 0.00010 0.00034 0.00063 0.00164 Eigenvalues --- 0.00179 0.00730 0.00901 0.01206 0.01503 Eigenvalues --- 0.01667 0.01822 0.01853 0.01932 0.02127 Eigenvalues --- 0.02444 0.02636 0.03224 0.04341 0.04683 Eigenvalues --- 0.07769 0.08580 0.08654 0.10096 0.10787 Eigenvalues --- 0.10992 0.11136 0.11320 0.11563 0.11934 Eigenvalues --- 0.13921 0.14867 0.18044 0.26018 0.26778 Eigenvalues --- 0.26998 0.27037 0.27444 0.27789 0.27927 Eigenvalues --- 0.28416 0.32745 0.35946 0.39289 0.41920 Eigenvalues --- 0.46613 0.51434 0.53010 0.63847 0.76281 Eigenvalues --- 0.78252 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D34 1 -0.54375 0.38042 -0.27717 -0.27569 0.25177 D35 A13 A9 A14 A8 1 0.25098 -0.20721 -0.20205 0.18973 0.15759 RFO step: Lambda0=4.583712490D-07 Lambda=-1.98524613D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01671481 RMS(Int)= 0.00007595 Iteration 2 RMS(Cart)= 0.00009183 RMS(Int)= 0.00001732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65910 -0.00023 0.00000 -0.00092 -0.00092 2.65819 R2 2.65811 -0.00014 0.00000 -0.00046 -0.00046 2.65765 R3 7.09135 -0.00001 0.00000 -0.06537 -0.06538 7.02597 R4 7.64048 -0.00002 0.00000 -0.00494 -0.00493 7.63555 R5 2.54474 0.00007 0.00000 0.00034 0.00033 2.54507 R6 2.75794 0.00002 0.00000 -0.00015 -0.00016 2.75778 R7 2.05729 0.00000 0.00000 -0.00008 -0.00008 2.05720 R8 2.78473 0.00008 0.00000 0.00023 0.00023 2.78496 R9 2.06166 0.00000 0.00000 0.00011 0.00011 2.06176 R10 2.81065 0.00001 0.00000 -0.00003 -0.00002 2.81062 R11 2.53724 0.00001 0.00000 0.00007 0.00007 2.53731 R12 2.54507 0.00010 0.00000 0.00021 0.00021 2.54528 R13 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R14 2.78467 0.00005 0.00000 0.00003 0.00003 2.78470 R15 2.05714 0.00000 0.00000 0.00001 0.00001 2.05715 R16 2.53709 0.00002 0.00000 0.00007 0.00007 2.53716 R17 2.04279 -0.00001 0.00000 -0.00010 -0.00010 2.04269 R18 2.04026 0.00000 0.00000 0.00001 0.00001 2.04027 R19 2.04289 0.00000 0.00000 -0.00003 -0.00003 2.04286 R20 2.04210 0.00000 0.00000 -0.00004 -0.00004 2.04206 A1 2.40467 -0.00002 0.00000 -0.00072 -0.00071 2.40395 A2 1.63818 0.00004 0.00000 0.00521 0.00520 1.64338 A3 1.16575 -0.00002 0.00000 -0.00573 -0.00572 1.16003 A4 2.10573 -0.00005 0.00000 -0.00035 -0.00036 2.10537 A5 2.12977 0.00002 0.00000 -0.00002 -0.00001 2.12976 A6 2.04769 0.00003 0.00000 0.00036 0.00037 2.04805 A7 2.32898 0.00001 0.00000 -0.01950 -0.01953 2.30945 A8 1.38888 -0.00004 0.00000 0.01143 0.01147 1.40035 A9 1.00622 0.00004 0.00000 0.00493 0.00500 1.01122 A10 2.12531 0.00004 0.00000 0.00054 0.00056 2.12588 A11 2.12662 -0.00005 0.00000 -0.00132 -0.00129 2.12533 A12 2.03116 0.00001 0.00000 0.00078 0.00072 2.03189 A13 1.99482 -0.00001 0.00000 -0.01211 -0.01214 1.98268 A14 1.66197 0.00002 0.00000 -0.00075 -0.00075 1.66122 A15 1.09199 -0.00001 0.00000 0.01206 0.01208 1.10407 A16 2.03754 0.00000 0.00000 0.00018 0.00015 2.03769 A17 2.10337 -0.00002 0.00000 -0.00042 -0.00037 2.10301 A18 2.14210 0.00002 0.00000 0.00025 0.00023 2.14232 A19 2.12491 -0.00002 0.00000 -0.00034 -0.00035 2.12456 A20 2.12594 0.00002 0.00000 0.00033 0.00033 2.12627 A21 2.03225 0.00000 0.00000 0.00002 0.00002 2.03227 A22 2.10569 0.00001 0.00000 0.00013 0.00013 2.10582 A23 2.04714 0.00000 0.00000 0.00008 0.00008 2.04722 A24 2.13036 -0.00001 0.00000 -0.00021 -0.00021 2.13015 A25 2.03652 -0.00002 0.00000 0.00018 0.00018 2.03670 A26 2.14090 0.00002 0.00000 0.00013 0.00012 2.14102 A27 2.10553 0.00001 0.00000 -0.00030 -0.00030 2.10523 A28 2.15866 0.00000 0.00000 -0.00001 -0.00001 2.15864 A29 2.15428 0.00000 0.00000 -0.00010 -0.00010 2.15418 A30 1.97023 0.00001 0.00000 0.00011 0.00011 1.97034 A31 2.15216 -0.00001 0.00000 -0.00010 -0.00010 2.15205 A32 2.15987 0.00000 0.00000 0.00002 0.00002 2.15989 A33 1.97110 0.00001 0.00000 0.00009 0.00009 1.97118 D1 1.74286 0.00007 0.00000 0.00536 0.00534 1.74821 D2 -1.40180 -0.00004 0.00000 -0.00029 -0.00031 -1.40211 D3 1.44531 0.00000 0.00000 0.00526 0.00523 1.45054 D4 -0.72366 -0.00001 0.00000 0.00106 0.00112 -0.72254 D5 -3.00363 -0.00004 0.00000 0.01517 0.01512 -2.98851 D6 0.00828 0.00002 0.00000 0.00731 0.00735 0.01564 D7 -2.12942 0.00001 0.00000 0.01234 0.01233 -2.11709 D8 1.98336 0.00000 0.00000 0.01458 0.01454 1.99790 D9 -1.85363 0.00002 0.00000 -0.00255 -0.00255 -1.85618 D10 0.01498 0.00000 0.00000 -0.00118 -0.00118 0.01381 D11 -3.14140 -0.00001 0.00000 -0.00128 -0.00128 3.14050 D12 1.29036 0.00002 0.00000 -0.00232 -0.00232 1.28804 D13 -3.12421 0.00000 0.00000 -0.00094 -0.00094 -3.12515 D14 0.00259 -0.00001 0.00000 -0.00104 -0.00104 0.00155 D15 0.08135 0.00000 0.00000 -0.00120 -0.00120 0.08016 D16 -3.06108 0.00000 0.00000 -0.00080 -0.00080 -3.06187 D17 -3.06253 0.00000 0.00000 -0.00142 -0.00142 -3.06395 D18 0.07823 0.00000 0.00000 -0.00103 -0.00103 0.07720 D19 0.25025 -0.00002 0.00000 -0.00253 -0.00254 0.24771 D20 2.16723 -0.00001 0.00000 -0.01184 -0.01182 2.15541 D21 -0.99408 0.00000 0.00000 -0.01112 -0.01110 -1.00518 D22 -2.10783 -0.00002 0.00000 0.01336 0.01332 -2.09451 D23 -0.19085 0.00000 0.00000 0.00405 0.00404 -0.18681 D24 2.93102 0.00000 0.00000 0.00477 0.00476 2.93579 D25 1.04779 -0.00001 0.00000 0.01347 0.01344 1.06123 D26 2.96476 0.00000 0.00000 0.00416 0.00416 2.96893 D27 -0.19655 0.00001 0.00000 0.00488 0.00488 -0.19166 D28 2.37206 -0.00001 0.00000 -0.01941 -0.01943 2.35264 D29 -0.74620 -0.00001 0.00000 -0.01950 -0.01952 -0.76571 D30 0.26760 0.00000 0.00000 -0.00459 -0.00459 0.26301 D31 -2.85066 0.00000 0.00000 -0.00468 -0.00467 -2.85533 D32 -2.85380 -0.00001 0.00000 -0.00532 -0.00532 -2.85911 D33 0.31113 -0.00001 0.00000 -0.00541 -0.00540 0.30572 D34 -1.78660 0.00000 0.00000 0.00819 0.00818 -1.77842 D35 1.36805 0.00000 0.00000 0.00763 0.00761 1.37566 D36 0.01846 -0.00001 0.00000 -0.00068 -0.00067 0.01780 D37 -3.11007 -0.00001 0.00000 -0.00124 -0.00123 -3.11130 D38 3.13912 -0.00001 0.00000 0.00009 0.00009 3.13922 D39 0.01059 -0.00001 0.00000 -0.00048 -0.00047 0.01012 D40 3.13864 -0.00001 0.00000 0.00066 0.00066 3.13929 D41 -0.00208 0.00000 0.00000 0.00024 0.00024 -0.00184 D42 0.01124 0.00000 0.00000 0.00045 0.00045 0.01168 D43 -3.12948 0.00000 0.00000 0.00003 0.00003 -3.12945 D44 -0.18709 0.00000 0.00000 0.00246 0.00245 -0.18464 D45 2.93167 0.00000 0.00000 0.00255 0.00255 2.93422 D46 2.96798 0.00000 0.00000 0.00226 0.00225 2.97023 D47 -0.19644 0.00000 0.00000 0.00235 0.00235 -0.19409 D48 0.00988 0.00000 0.00000 -0.00019 -0.00019 0.00969 D49 -3.13871 0.00000 0.00000 -0.00009 -0.00009 -3.13880 D50 -3.10748 0.00000 0.00000 -0.00029 -0.00029 -3.10777 D51 0.02712 0.00000 0.00000 -0.00019 -0.00019 0.02693 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.065307 0.001800 NO RMS Displacement 0.016719 0.001200 NO Predicted change in Energy=-7.766667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.665592 -0.749066 0.636949 2 8 0 -2.561154 0.046125 1.792559 3 8 0 -2.566151 -2.110286 0.297743 4 6 0 1.405649 2.124159 0.267347 5 6 0 0.912056 1.145726 1.050214 6 6 0 1.014107 -0.275605 0.674307 7 6 0 2.082569 0.539050 -1.458184 8 6 0 2.050600 1.806145 -1.002545 9 1 0 1.345628 3.174115 0.548588 10 1 0 0.427291 1.362159 2.003379 11 1 0 2.557375 0.282280 -2.404638 12 1 0 2.497558 2.630355 -1.555666 13 6 0 1.462789 -0.570718 -0.712671 14 6 0 1.297316 -1.772630 -1.287667 15 1 0 0.822240 -2.611091 -0.798049 16 6 0 0.731764 -1.238329 1.566636 17 1 0 0.407114 -1.034142 2.577352 18 1 0 0.814906 -2.295012 1.356316 19 1 0 1.620406 -2.000874 -2.292251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406652 0.000000 3 O 1.406367 2.623854 0.000000 4 C 4.996702 4.730753 5.805743 0.000000 5 C 4.069470 3.717981 4.823458 1.346792 0.000000 6 C 3.710221 3.759852 4.040557 2.465318 1.473737 7 C 5.347322 5.689856 5.631417 2.438903 2.833763 8 C 5.608878 5.672613 6.192218 1.459356 2.438494 9 H 5.611510 5.157008 6.579501 1.088625 2.134005 10 H 3.986268 3.272185 4.891602 2.133457 1.091038 11 H 6.131420 6.623562 6.267197 3.443617 3.922833 12 H 6.548754 6.593893 7.179830 2.184462 3.392426 13 C 4.347047 4.780041 4.429850 2.868112 2.521359 14 C 4.522883 5.261507 4.189740 4.196995 3.759111 15 H 4.206106 5.021892 3.596215 4.888562 4.187818 16 C 3.556082 3.541775 3.639594 3.667233 2.445999 17 H 3.645265 3.254765 3.898078 4.038325 2.709048 18 H 3.875733 4.131466 3.547711 4.589543 3.455692 19 H 5.340132 6.193651 4.924155 4.859378 4.644881 6 7 8 9 10 6 C 0.000000 7 C 2.520474 0.000000 8 C 2.867025 1.346906 0.000000 9 H 3.467893 3.393196 2.185026 0.000000 10 H 2.189305 3.924267 3.444972 2.498588 0.000000 11 H 3.488957 1.089563 2.131865 4.307271 5.013384 12 H 3.951963 2.134309 1.088594 2.459777 4.308263 13 C 1.487318 1.473601 2.465568 3.953261 3.490731 14 C 2.484076 2.447358 3.668291 5.276784 4.627616 15 H 2.767515 3.456530 4.589407 5.962883 4.877571 16 C 1.342686 3.759426 4.196289 4.569782 2.654427 17 H 2.136680 4.644096 4.856330 4.765094 2.464165 18 H 2.140752 4.190499 4.889851 5.553866 3.734144 19 H 3.484913 2.713020 4.042499 5.909854 5.584438 11 12 13 14 15 11 H 0.000000 12 H 2.497556 0.000000 13 C 2.188259 3.468178 0.000000 14 C 2.656695 4.571508 1.342607 0.000000 15 H 3.736767 5.554587 2.140261 1.080945 0.000000 16 C 4.627757 5.275748 2.485024 2.958441 2.735763 17 H 5.583621 5.905958 3.486182 4.034377 3.748657 18 H 4.880922 5.964075 2.770135 2.737927 2.177440 19 H 2.470493 4.770768 2.136647 1.079663 1.800576 16 17 18 19 16 C 0.000000 17 H 1.081035 0.000000 18 H 1.080614 1.801948 0.000000 19 H 4.032638 5.110742 3.747984 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 16 0 2.583383 -0.208364 -0.628606 2 8 0 2.561473 -1.432134 0.064630 3 8 0 2.890644 1.136736 -0.356274 4 6 0 -2.153729 -1.731692 -0.174434 5 6 0 -1.116523 -1.370159 0.604890 6 6 0 -0.800938 0.044627 0.870764 7 6 0 -2.703995 0.587696 -0.690082 8 6 0 -2.999251 -0.721625 -0.802589 9 1 0 -2.399197 -2.775729 -0.361077 10 1 0 -0.473109 -2.109434 1.084321 11 1 0 -3.321755 1.356273 -1.153559 12 1 0 -3.866949 -1.072417 -1.358542 13 6 0 -1.519704 1.056358 0.051075 14 6 0 -1.112925 2.332173 -0.045985 15 1 0 -0.235257 2.720990 0.450967 16 6 0 0.079808 0.378034 1.827808 17 1 0 0.605557 -0.349539 2.430189 18 1 0 0.329718 1.397400 2.085030 19 1 0 -1.626541 3.076984 -0.635161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5046426 0.5609316 0.4849798 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 321.2775584923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005092 0.000451 -0.001248 Ang= 0.60 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) = -0.141179660409E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9996 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 16 0.000073060 -0.000056804 -0.000184884 2 8 -0.000002258 0.000176670 0.000244162 3 8 -0.000046203 -0.000134857 -0.000045988 4 6 -0.000032229 -0.000136330 0.000055577 5 6 0.000060274 0.000119405 -0.000028943 6 6 -0.000010030 0.000063426 -0.000000776 7 6 0.000012434 0.000056057 0.000012699 8 6 0.000013393 -0.000045507 -0.000033188 9 1 0.000010926 0.000002468 0.000005628 10 1 -0.000049285 -0.000047054 -0.000016322 11 1 -0.000010096 -0.000004533 -0.000007287 12 1 -0.000003495 0.000003467 -0.000000794 13 6 -0.000022541 0.000003095 0.000006791 14 6 0.000008661 -0.000003459 0.000003918 15 1 0.000004262 -0.000002673 -0.000001759 16 6 -0.000004381 0.000007343 -0.000012911 17 1 0.000001315 0.000000002 0.000000976 18 1 -0.000001529 0.000001744 0.000001362 19 1 -0.000002278 -0.000002460 0.000001740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244162 RMS 0.000061361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274033 RMS 0.000035259 Search for a saddle point. Step number 60 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00030 0.00011 0.00036 0.00051 0.00163 Eigenvalues --- 0.00178 0.00732 0.00900 0.01196 0.01472 Eigenvalues --- 0.01665 0.01822 0.01855 0.01932 0.02127 Eigenvalues --- 0.02444 0.02636 0.03224 0.04338 0.04683 Eigenvalues --- 0.07812 0.08580 0.08654 0.10170 0.10795 Eigenvalues --- 0.11003 0.11137 0.11324 0.11563 0.11954 Eigenvalues --- 0.13952 0.14878 0.18046 0.26024 0.26778 Eigenvalues --- 0.26998 0.27037 0.27450 0.27790 0.27927 Eigenvalues --- 0.28417 0.32774 0.35955 0.39292 0.41936 Eigenvalues --- 0.46622 0.51471 0.53016 0.63850 0.76284 Eigenvalues --- 0.78253 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D35 1 -0.56947 0.41562 -0.25268 -0.25175 0.24220 D34 A13 A14 A9 A8 1 0.24169 -0.19866 0.18673 -0.18018 0.14948 RFO step: Lambda0=4.482110648D-07 Lambda=-1.49662186D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00969615 RMS(Int)= 0.00004245 Iteration 2 RMS(Cart)= 0.00005382 RMS(Int)= 0.00001235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65819 0.00027 0.00000 0.00051 0.00052 2.65871 R2 2.65765 0.00011 0.00000 0.00027 0.00028 2.65793 R3 7.02597 -0.00003 0.00000 0.05104 0.05103 7.07700 R4 7.63555 0.00002 0.00000 0.00774 0.00774 7.64329 R5 2.54507 -0.00011 0.00000 -0.00016 -0.00017 2.54490 R6 2.75778 0.00002 0.00000 0.00003 0.00003 2.75781 R7 2.05720 0.00000 0.00000 0.00006 0.00006 2.05726 R8 2.78496 -0.00003 0.00000 -0.00012 -0.00014 2.78482 R9 2.06176 0.00000 0.00000 -0.00009 -0.00009 2.06168 R10 2.81062 -0.00001 0.00000 0.00001 0.00001 2.81064 R11 2.53731 -0.00001 0.00000 -0.00001 -0.00001 2.53730 R12 2.54528 -0.00006 0.00000 -0.00014 -0.00013 2.54515 R13 2.05898 0.00000 0.00000 0.00003 0.00003 2.05900 R14 2.78470 0.00000 0.00000 -0.00006 -0.00005 2.78466 R15 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R16 2.53716 0.00000 0.00000 -0.00001 -0.00001 2.53715 R17 2.04269 0.00000 0.00000 0.00006 0.00006 2.04275 R18 2.04027 0.00000 0.00000 0.00001 0.00001 2.04028 R19 2.04286 0.00000 0.00000 0.00004 0.00004 2.04290 R20 2.04206 0.00000 0.00000 0.00001 0.00001 2.04208 A1 2.40395 0.00001 0.00000 0.00011 0.00007 2.40403 A2 1.64338 -0.00005 0.00000 -0.00854 -0.00855 1.63483 A3 1.16003 -0.00003 0.00000 -0.00051 -0.00051 1.15951 A4 2.10537 0.00004 0.00000 0.00026 0.00024 2.10561 A5 2.12976 -0.00002 0.00000 -0.00003 -0.00002 2.12973 A6 2.04805 -0.00002 0.00000 -0.00023 -0.00022 2.04784 A7 2.30945 0.00002 0.00000 0.01069 0.01068 2.32012 A8 1.40035 0.00002 0.00000 -0.00999 -0.00998 1.39037 A9 1.01122 -0.00004 0.00000 0.00172 0.00174 1.01296 A10 2.12588 -0.00003 0.00000 -0.00026 -0.00023 2.12565 A11 2.12533 0.00004 0.00000 0.00044 0.00042 2.12575 A12 2.03189 -0.00002 0.00000 -0.00018 -0.00019 2.03170 A13 1.98268 0.00003 0.00000 0.00838 0.00836 1.99103 A14 1.66122 -0.00003 0.00000 -0.00526 -0.00523 1.65599 A15 1.10407 -0.00001 0.00000 -0.00251 -0.00251 1.10157 A16 2.03769 0.00001 0.00000 0.00007 0.00005 2.03774 A17 2.10301 0.00001 0.00000 0.00006 0.00007 2.10308 A18 2.14232 -0.00002 0.00000 -0.00012 -0.00012 2.14220 A19 2.12456 0.00002 0.00000 0.00012 0.00012 2.12468 A20 2.12627 -0.00002 0.00000 -0.00009 -0.00009 2.12619 A21 2.03227 0.00000 0.00000 -0.00003 -0.00003 2.03224 A22 2.10582 -0.00001 0.00000 -0.00007 -0.00007 2.10575 A23 2.04722 0.00000 0.00000 -0.00003 -0.00003 2.04719 A24 2.13015 0.00001 0.00000 0.00010 0.00010 2.13025 A25 2.03670 0.00000 0.00000 0.00006 0.00006 2.03676 A26 2.14102 0.00000 0.00000 -0.00005 -0.00005 2.14097 A27 2.10523 0.00000 0.00000 -0.00001 -0.00001 2.10522 A28 2.15864 0.00000 0.00000 0.00007 0.00007 2.15871 A29 2.15418 0.00000 0.00000 0.00004 0.00004 2.15423 A30 1.97034 0.00000 0.00000 -0.00011 -0.00011 1.97023 A31 2.15205 0.00000 0.00000 0.00005 0.00005 2.15211 A32 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A33 1.97118 0.00000 0.00000 -0.00006 -0.00006 1.97112 D1 1.74821 0.00003 0.00000 0.00887 0.00885 1.75706 D2 -1.40211 -0.00003 0.00000 -0.00920 -0.00922 -1.41132 D3 1.45054 0.00000 0.00000 -0.01338 -0.01341 1.43713 D4 -0.72254 0.00002 0.00000 -0.00763 -0.00759 -0.73013 D5 -2.98851 0.00002 0.00000 -0.01567 -0.01565 -3.00416 D6 0.01564 0.00000 0.00000 -0.01241 -0.01244 0.00320 D7 -2.11709 -0.00001 0.00000 -0.01267 -0.01267 -2.12976 D8 1.99790 -0.00001 0.00000 -0.01599 -0.01602 1.98188 D9 -1.85618 0.00000 0.00000 0.00713 0.00716 -1.84902 D10 0.01381 0.00001 0.00000 0.00039 0.00038 0.01419 D11 3.14050 0.00002 0.00000 0.00033 0.00033 3.14083 D12 1.28804 -0.00001 0.00000 0.00709 0.00712 1.29516 D13 -3.12515 0.00001 0.00000 0.00035 0.00034 -3.12481 D14 0.00155 0.00002 0.00000 0.00029 0.00029 0.00183 D15 0.08016 -0.00001 0.00000 -0.00007 -0.00007 0.08009 D16 -3.06187 -0.00001 0.00000 -0.00021 -0.00021 -3.06208 D17 -3.06395 0.00000 0.00000 -0.00004 -0.00003 -3.06398 D18 0.07720 0.00000 0.00000 -0.00017 -0.00016 0.07704 D19 0.24771 0.00003 0.00000 0.00668 0.00668 0.25439 D20 2.15541 0.00002 0.00000 0.00569 0.00570 2.16111 D21 -1.00518 0.00002 0.00000 0.00566 0.00568 -0.99950 D22 -2.09451 0.00000 0.00000 0.00057 0.00055 -2.09395 D23 -0.18681 0.00000 0.00000 -0.00042 -0.00042 -0.18723 D24 2.93579 0.00000 0.00000 -0.00044 -0.00044 2.93534 D25 1.06123 -0.00001 0.00000 0.00062 0.00060 1.06183 D26 2.96893 -0.00001 0.00000 -0.00037 -0.00038 2.96855 D27 -0.19166 -0.00002 0.00000 -0.00039 -0.00040 -0.19206 D28 2.35264 0.00002 0.00000 0.00681 0.00680 2.35944 D29 -0.76571 0.00002 0.00000 0.00679 0.00678 -0.75893 D30 0.26301 -0.00001 0.00000 0.00017 0.00018 0.26319 D31 -2.85533 -0.00001 0.00000 0.00015 0.00016 -2.85518 D32 -2.85911 0.00000 0.00000 0.00020 0.00020 -2.85891 D33 0.30572 -0.00001 0.00000 0.00017 0.00018 0.30590 D34 -1.77842 -0.00002 0.00000 -0.00864 -0.00863 -1.78705 D35 1.37566 -0.00002 0.00000 -0.00832 -0.00830 1.36736 D36 0.01780 0.00001 0.00000 0.00034 0.00033 0.01813 D37 -3.11130 0.00001 0.00000 0.00067 0.00066 -3.11064 D38 3.13922 0.00001 0.00000 0.00032 0.00031 3.13953 D39 0.01012 0.00001 0.00000 0.00065 0.00064 0.01076 D40 3.13929 0.00000 0.00000 -0.00021 -0.00022 3.13908 D41 -0.00184 0.00000 0.00000 -0.00007 -0.00007 -0.00191 D42 0.01168 0.00000 0.00000 -0.00019 -0.00020 0.01149 D43 -3.12945 0.00000 0.00000 -0.00006 -0.00005 -3.12950 D44 -0.18464 0.00001 0.00000 0.00015 0.00015 -0.18449 D45 2.93422 0.00002 0.00000 0.00017 0.00017 2.93439 D46 2.97023 0.00001 0.00000 0.00017 0.00016 2.97040 D47 -0.19409 0.00001 0.00000 0.00019 0.00019 -0.19391 D48 0.00969 0.00000 0.00000 0.00006 0.00006 0.00975 D49 -3.13880 0.00000 0.00000 -0.00004 -0.00004 -3.13883 D50 -3.10777 -0.00001 0.00000 0.00003 0.00003 -3.10774 D51 0.02693 0.00000 0.00000 -0.00006 -0.00006 0.02687 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.053708 0.001800 NO RMS Displacement 0.009718 0.001200 NO Predicted change in Energy=-5.224803D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.667049 -0.764669 0.640363 2 8 0 -2.571914 0.017704 1.805819 3 8 0 -2.561958 -2.121794 0.286170 4 6 0 1.414015 2.127364 0.266089 5 6 0 0.916239 1.151451 1.049298 6 6 0 1.013082 -0.270360 0.674115 7 6 0 2.085010 0.539043 -1.458669 8 6 0 2.058001 1.806369 -1.003560 9 1 0 1.358219 3.177732 0.546784 10 1 0 0.431833 1.369952 2.002121 11 1 0 2.558798 0.279910 -2.405007 12 1 0 2.508223 2.628662 -1.556893 13 6 0 1.460825 -0.567884 -0.712658 14 6 0 1.290778 -1.769449 -1.287029 15 1 0 0.812348 -2.605852 -0.797089 16 6 0 0.727130 -1.231661 1.566823 17 1 0 0.402841 -1.025911 2.577360 18 1 0 0.806983 -2.288732 1.357144 19 1 0 1.613068 -1.999516 -2.291463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406928 0.000000 3 O 1.406515 2.624287 0.000000 4 C 5.015877 4.765403 5.819287 0.000000 5 C 4.083956 3.744986 4.836771 1.346701 0.000000 6 C 3.713333 3.770402 4.044653 2.465018 1.473665 7 C 5.356087 5.711009 5.631947 2.438809 2.833896 8 C 5.624840 5.703337 6.199830 1.459371 2.438598 9 H 5.635074 5.197777 6.597020 1.088657 2.133935 10 H 4.001757 3.299941 4.909130 2.133580 1.090993 11 H 6.137988 6.642591 6.263605 3.443598 3.922984 12 H 6.567044 6.628177 7.188216 2.184457 3.392461 13 C 4.348418 4.790473 4.426633 2.867839 2.521344 14 C 4.515398 5.261180 4.176443 4.196727 3.759037 15 H 4.190755 5.011129 3.576829 4.888322 4.187752 16 C 3.549206 3.535778 3.640124 3.666984 2.445980 17 H 3.639290 3.245548 3.903913 4.038266 2.709144 18 H 3.860756 4.115568 3.539013 4.589204 3.455657 19 H 5.332903 6.194431 4.908155 4.859201 4.644873 6 7 8 9 10 6 C 0.000000 7 C 2.520503 0.000000 8 C 2.866924 1.346836 0.000000 9 H 3.467660 3.393043 2.184925 0.000000 10 H 2.189081 3.924344 3.445142 2.498852 0.000000 11 H 3.488987 1.089578 2.131884 4.307183 5.013477 12 H 3.951857 2.134306 1.088597 2.459561 4.308402 13 C 1.487325 1.473576 2.465425 3.953019 3.490567 14 C 2.484043 2.447325 3.668169 5.276553 4.627325 15 H 2.767537 3.456548 4.589333 5.962702 4.877232 16 C 1.342682 3.759366 4.196155 4.569627 2.654256 17 H 2.136724 4.644169 4.856372 4.765144 2.464123 18 H 2.140754 4.190283 4.889562 5.553626 3.733993 19 H 3.484913 2.713035 4.042452 5.909694 5.584218 11 12 13 14 15 11 H 0.000000 12 H 2.497698 0.000000 13 C 2.188228 3.468095 0.000000 14 C 2.656618 4.571475 1.342601 0.000000 15 H 3.736724 5.554587 2.140319 1.080975 0.000000 16 C 4.627665 5.275603 2.484943 2.958274 2.735643 17 H 5.583663 5.905979 3.486163 4.034201 3.748441 18 H 4.880630 5.963773 2.770001 2.737766 2.177456 19 H 2.470441 4.770841 2.136673 1.079671 1.800541 16 17 18 19 16 C 0.000000 17 H 1.081055 0.000000 18 H 1.080620 1.801936 0.000000 19 H 4.032475 5.110576 3.747766 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 16 0 2.587627 -0.205992 -0.628306 2 8 0 2.577491 -1.431350 0.062953 3 8 0 2.889918 1.140381 -0.355937 4 6 0 -2.172324 -1.724772 -0.186500 5 6 0 -1.129580 -1.377522 0.591771 6 6 0 -0.802575 0.032636 0.867834 7 6 0 -2.706803 0.602586 -0.682006 8 6 0 -3.012426 -0.703461 -0.803685 9 1 0 -2.426563 -2.765397 -0.380503 10 1 0 -0.489809 -2.125189 1.062888 11 1 0 -3.320154 1.379546 -1.137324 12 1 0 -3.884661 -1.043376 -1.359298 13 6 0 -1.516450 1.056271 0.058706 14 6 0 -1.100287 2.329687 -0.029603 15 1 0 -0.217947 2.707904 0.467322 16 6 0 0.083776 0.351906 1.824517 17 1 0 0.606355 -0.384274 2.419186 18 1 0 0.341662 1.367333 2.089364 19 1 0 -1.610168 3.083093 -0.611058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5097282 0.5586910 0.4832777 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 321.1776963635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004205 -0.000185 0.001067 Ang= -0.50 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) = -0.141187287437E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 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 16 0.000089131 -0.000011192 -0.000010399 2 8 -0.000017758 -0.000006115 0.000005246 3 8 -0.000040884 0.000004421 0.000013441 4 6 -0.000002828 0.000005597 0.000024110 5 6 0.000008085 0.000050499 0.000004868 6 6 -0.000014193 -0.000015140 -0.000016189 7 6 0.000022011 -0.000006393 -0.000018449 8 6 0.000009271 0.000022182 -0.000006348 9 1 0.000006706 0.000001575 0.000006439 10 1 -0.000022179 -0.000015707 -0.000008996 11 1 -0.000007234 0.000001607 -0.000005746 12 1 -0.000001986 0.000001242 -0.000001179 13 6 -0.000024048 -0.000022895 0.000011541 14 6 0.000004188 -0.000013953 0.000000149 15 1 0.000001719 0.000000541 -0.000001126 16 6 -0.000010868 -0.000001762 0.000003422 17 1 0.000007170 0.000002690 0.000000216 18 1 -0.000005571 0.000001989 -0.000001272 19 1 -0.000000733 0.000000816 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089131 RMS 0.000018041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047701 RMS 0.000010523 Search for a saddle point. Step number 61 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00030 0.00017 0.00035 0.00043 0.00165 Eigenvalues --- 0.00182 0.00734 0.00900 0.01183 0.01444 Eigenvalues --- 0.01663 0.01822 0.01855 0.01932 0.02127 Eigenvalues --- 0.02444 0.02636 0.03224 0.04331 0.04683 Eigenvalues --- 0.07786 0.08580 0.08654 0.10132 0.10791 Eigenvalues --- 0.11001 0.11137 0.11322 0.11563 0.11950 Eigenvalues --- 0.13940 0.14875 0.18045 0.26022 0.26778 Eigenvalues --- 0.26998 0.27037 0.27447 0.27790 0.27927 Eigenvalues --- 0.28417 0.32761 0.35954 0.39288 0.41930 Eigenvalues --- 0.46614 0.51452 0.53017 0.63848 0.76283 Eigenvalues --- 0.78251 Eigenvectors required to have negative eigenvalues: R3 R4 D34 D35 D9 1 -0.57267 0.42698 0.24210 0.24132 -0.23889 D12 A13 A14 D29 D28 1 -0.23786 -0.20823 0.17260 -0.16860 -0.16437 RFO step: Lambda0=2.321650267D-10 Lambda=-1.02776604D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00483234 RMS(Int)= 0.00002609 Iteration 2 RMS(Cart)= 0.00002204 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65871 0.00000 0.00000 0.00009 0.00010 2.65881 R2 2.65793 -0.00002 0.00000 0.00006 0.00006 2.65799 R3 7.07700 -0.00002 0.00000 0.01855 0.01855 7.09555 R4 7.64329 0.00000 0.00000 0.01943 0.01943 7.66272 R5 2.54490 0.00000 0.00000 -0.00002 -0.00002 2.54488 R6 2.75781 0.00002 0.00000 -0.00008 -0.00008 2.75773 R7 2.05726 0.00000 0.00000 0.00003 0.00003 2.05729 R8 2.78482 0.00003 0.00000 0.00001 0.00000 2.78483 R9 2.06168 0.00000 0.00000 0.00001 0.00001 2.06169 R10 2.81064 0.00000 0.00000 0.00002 0.00002 2.81066 R11 2.53730 0.00000 0.00000 0.00006 0.00006 2.53736 R12 2.54515 0.00003 0.00000 -0.00002 -0.00002 2.54513 R13 2.05900 0.00000 0.00000 0.00004 0.00004 2.05905 R14 2.78466 0.00003 0.00000 0.00000 0.00000 2.78466 R15 2.05715 0.00000 0.00000 0.00001 0.00001 2.05716 R16 2.53715 0.00001 0.00000 0.00006 0.00006 2.53721 R17 2.04275 0.00000 0.00000 -0.00003 -0.00003 2.04272 R18 2.04028 0.00000 0.00000 0.00003 0.00003 2.04031 R19 2.04290 0.00000 0.00000 0.00004 0.00004 2.04293 R20 2.04208 0.00000 0.00000 -0.00003 -0.00003 2.04205 A1 2.40403 0.00000 0.00000 -0.00029 -0.00035 2.40368 A2 1.63483 0.00000 0.00000 -0.00644 -0.00643 1.62840 A3 1.15951 -0.00002 0.00000 -0.00713 -0.00714 1.15237 A4 2.10561 -0.00001 0.00000 0.00006 0.00005 2.10567 A5 2.12973 0.00000 0.00000 -0.00005 -0.00004 2.12969 A6 2.04784 0.00001 0.00000 -0.00001 -0.00001 2.04783 A7 2.32012 0.00001 0.00000 0.00154 0.00154 2.32166 A8 1.39037 -0.00002 0.00000 -0.00281 -0.00282 1.38755 A9 1.01296 -0.00001 0.00000 0.00165 0.00167 1.01463 A10 2.12565 0.00001 0.00000 0.00023 0.00024 2.12589 A11 2.12575 0.00001 0.00000 -0.00005 -0.00006 2.12569 A12 2.03170 -0.00002 0.00000 -0.00018 -0.00018 2.03152 A13 1.99103 0.00001 0.00000 -0.00013 -0.00014 1.99089 A14 1.65599 0.00000 0.00000 -0.00184 -0.00182 1.65416 A15 1.10157 -0.00001 0.00000 0.00179 0.00179 1.10335 A16 2.03774 0.00000 0.00000 0.00017 0.00016 2.03790 A17 2.10308 -0.00001 0.00000 -0.00006 -0.00005 2.10302 A18 2.14220 0.00000 0.00000 -0.00010 -0.00010 2.14210 A19 2.12468 0.00000 0.00000 -0.00014 -0.00014 2.12454 A20 2.12619 0.00000 0.00000 0.00020 0.00020 2.12638 A21 2.03224 0.00000 0.00000 -0.00006 -0.00006 2.03218 A22 2.10575 0.00000 0.00000 -0.00001 -0.00002 2.10573 A23 2.04719 0.00000 0.00000 0.00003 0.00003 2.04722 A24 2.13025 0.00000 0.00000 -0.00002 -0.00002 2.13024 A25 2.03676 -0.00001 0.00000 0.00031 0.00031 2.03707 A26 2.14097 0.00000 0.00000 0.00003 0.00003 2.14100 A27 2.10522 0.00001 0.00000 -0.00033 -0.00033 2.10488 A28 2.15871 0.00000 0.00000 0.00011 0.00011 2.15882 A29 2.15423 0.00000 0.00000 -0.00003 -0.00003 2.15420 A30 1.97023 0.00000 0.00000 -0.00008 -0.00008 1.97015 A31 2.15211 0.00000 0.00000 -0.00003 -0.00003 2.15208 A32 2.15989 0.00000 0.00000 0.00006 0.00006 2.15995 A33 1.97112 0.00000 0.00000 -0.00004 -0.00004 1.97108 D1 1.75706 0.00005 0.00000 0.01891 0.01891 1.77597 D2 -1.41132 -0.00003 0.00000 -0.01496 -0.01496 -1.42629 D3 1.43713 0.00001 0.00000 -0.00956 -0.00955 1.42757 D4 -0.73013 0.00000 0.00000 -0.00772 -0.00770 -0.73783 D5 -3.00416 0.00001 0.00000 -0.00893 -0.00891 -3.01308 D6 0.00320 0.00001 0.00000 -0.00843 -0.00846 -0.00526 D7 -2.12976 0.00000 0.00000 -0.00750 -0.00753 -2.13729 D8 1.98188 -0.00001 0.00000 -0.00798 -0.00799 1.97388 D9 -1.84902 0.00001 0.00000 0.00290 0.00292 -1.84610 D10 0.01419 0.00000 0.00000 -0.00004 -0.00005 0.01414 D11 3.14083 0.00001 0.00000 0.00002 0.00002 3.14085 D12 1.29516 0.00000 0.00000 0.00295 0.00296 1.29812 D13 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D14 0.00183 0.00001 0.00000 0.00006 0.00006 0.00189 D15 0.08009 0.00000 0.00000 -0.00143 -0.00143 0.07866 D16 -3.06208 0.00000 0.00000 -0.00144 -0.00144 -3.06352 D17 -3.06398 0.00000 0.00000 -0.00147 -0.00147 -3.06544 D18 0.07704 0.00000 0.00000 -0.00148 -0.00148 0.07556 D19 0.25439 0.00000 0.00000 0.00535 0.00534 0.25973 D20 2.16111 0.00001 0.00000 0.00299 0.00298 2.16409 D21 -0.99950 0.00001 0.00000 0.00329 0.00328 -0.99622 D22 -2.09395 -0.00001 0.00000 0.00532 0.00531 -2.08864 D23 -0.18723 0.00000 0.00000 0.00295 0.00295 -0.18428 D24 2.93534 0.00000 0.00000 0.00326 0.00326 2.93860 D25 1.06183 -0.00001 0.00000 0.00526 0.00525 1.06708 D26 2.96855 -0.00001 0.00000 0.00290 0.00289 2.97144 D27 -0.19206 -0.00001 0.00000 0.00320 0.00320 -0.18887 D28 2.35944 0.00001 0.00000 -0.00560 -0.00560 2.35384 D29 -0.75893 0.00001 0.00000 -0.00601 -0.00602 -0.76495 D30 0.26319 0.00000 0.00000 -0.00434 -0.00434 0.25886 D31 -2.85518 0.00000 0.00000 -0.00476 -0.00476 -2.85994 D32 -2.85891 0.00000 0.00000 -0.00465 -0.00465 -2.86357 D33 0.30590 -0.00001 0.00000 -0.00507 -0.00507 0.30082 D34 -1.78705 -0.00001 0.00000 -0.00087 -0.00085 -1.78791 D35 1.36736 -0.00001 0.00000 -0.00063 -0.00061 1.36675 D36 0.01813 0.00000 0.00000 -0.00013 -0.00014 0.01799 D37 -3.11064 0.00000 0.00000 0.00011 0.00010 -3.11054 D38 3.13953 0.00000 0.00000 0.00019 0.00019 3.13972 D39 0.01076 0.00000 0.00000 0.00043 0.00043 0.01119 D40 3.13908 0.00000 0.00000 -0.00004 -0.00004 3.13904 D41 -0.00191 0.00000 0.00000 -0.00003 -0.00003 -0.00194 D42 0.01149 0.00000 0.00000 -0.00021 -0.00021 0.01127 D43 -3.12950 0.00000 0.00000 -0.00020 -0.00020 -3.12970 D44 -0.18449 0.00000 0.00000 0.00310 0.00309 -0.18140 D45 2.93439 0.00001 0.00000 0.00351 0.00351 2.93790 D46 2.97040 0.00001 0.00000 0.00293 0.00293 2.97333 D47 -0.19391 0.00001 0.00000 0.00335 0.00335 -0.19056 D48 0.00975 0.00000 0.00000 -0.00006 -0.00006 0.00969 D49 -3.13883 0.00000 0.00000 -0.00004 -0.00004 -3.13887 D50 -3.10774 0.00000 0.00000 -0.00051 -0.00051 -3.10825 D51 0.02687 0.00000 0.00000 -0.00048 -0.00048 0.02638 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.021598 0.001800 NO RMS Displacement 0.004833 0.001200 NO Predicted change in Energy=-5.142413D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.666007 -0.762268 0.640293 2 8 0 -2.574624 0.008314 1.813943 3 8 0 -2.573387 -2.117475 0.275305 4 6 0 1.415783 2.127851 0.265975 5 6 0 0.919215 1.152065 1.050090 6 6 0 1.013978 -0.269794 0.674550 7 6 0 2.083034 0.539416 -1.460048 8 6 0 2.056518 1.806859 -1.005270 9 1 0 1.361382 3.178177 0.547160 10 1 0 0.437222 1.370695 2.004116 11 1 0 2.554434 0.280403 -2.407636 12 1 0 2.504767 2.629234 -1.560094 13 6 0 1.461815 -0.567865 -0.712087 14 6 0 1.294858 -1.770666 -1.284847 15 1 0 0.819127 -2.607862 -0.793667 16 6 0 0.725783 -1.230859 1.566835 17 1 0 0.401237 -1.024789 2.577244 18 1 0 0.804085 -2.288007 1.357045 19 1 0 1.617252 -2.001067 -2.289188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406983 0.000000 3 O 1.406549 2.624193 0.000000 4 C 5.015367 4.776189 5.825492 0.000000 5 C 4.084901 3.754803 4.846488 1.346690 0.000000 6 C 3.712949 3.775397 4.054936 2.465174 1.473667 7 C 5.353430 5.717943 5.634960 2.438751 2.833833 8 C 5.622325 5.712285 6.202926 1.459330 2.438590 9 H 5.635214 5.210078 6.603048 1.088673 2.133913 10 H 4.004944 3.311113 4.921370 2.133541 1.091000 11 H 6.134333 6.648534 6.264387 3.443515 3.922959 12 H 6.563603 6.637285 7.189407 2.184445 3.392501 13 C 4.348062 4.796421 4.433857 2.868033 2.521476 14 C 4.517906 5.266893 4.185411 4.197393 3.759707 15 H 4.196262 5.016129 3.590589 4.889358 4.188855 16 C 3.547153 3.534020 3.652213 3.667325 2.445970 17 H 3.637125 3.241247 3.916793 4.038614 2.709094 18 H 3.857868 4.110660 3.550571 4.589598 3.455658 19 H 5.335053 6.200413 4.914431 4.859775 4.645457 6 7 8 9 10 6 C 0.000000 7 C 2.520757 0.000000 8 C 2.867260 1.346825 0.000000 9 H 3.467770 3.393041 2.184895 0.000000 10 H 2.188972 3.924302 3.445107 2.498756 0.000000 11 H 3.489355 1.089600 2.131811 4.307121 5.013469 12 H 3.952272 2.134293 1.088603 2.459509 4.308393 13 C 1.487336 1.473578 2.465551 3.953305 3.490782 14 C 2.484099 2.447121 3.668375 5.277473 4.628279 15 H 2.767704 3.456427 4.589736 5.964068 4.878765 16 C 1.342712 3.760057 4.196941 4.569828 2.653784 17 H 2.136752 4.644880 4.857221 4.765296 2.463355 18 H 2.140803 4.191187 4.890506 5.553887 3.733550 19 H 3.484966 2.712652 4.042487 5.910576 5.585132 11 12 13 14 15 11 H 0.000000 12 H 2.497560 0.000000 13 C 2.188210 3.468185 0.000000 14 C 2.655950 4.571517 1.342632 0.000000 15 H 3.736075 5.554815 2.140395 1.080960 0.000000 16 C 4.628639 5.276627 2.484913 2.957588 2.734377 17 H 5.584694 5.907139 3.486159 4.033688 3.747505 18 H 4.881933 5.965004 2.769982 2.736438 2.174418 19 H 2.469300 4.770634 2.136697 1.079687 1.800496 16 17 18 19 16 C 0.000000 17 H 1.081074 0.000000 18 H 1.080604 1.801914 0.000000 19 H 4.031978 5.110183 3.746810 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 16 0 2.585696 -0.205720 -0.627631 2 8 0 2.585702 -1.427461 0.070187 3 8 0 2.894427 1.141563 -0.367068 4 6 0 -2.174099 -1.724658 -0.190497 5 6 0 -1.132596 -1.379354 0.590279 6 6 0 -0.804263 0.030062 0.868555 7 6 0 -2.705880 0.603787 -0.683509 8 6 0 -3.011774 -0.701877 -0.808448 9 1 0 -2.429101 -2.764834 -0.385992 10 1 0 -0.494678 -2.128259 1.061959 11 1 0 -3.317521 1.381771 -1.139431 12 1 0 -3.882461 -1.040354 -1.367368 13 6 0 -1.517804 1.055848 0.061841 14 6 0 -1.103586 2.330351 -0.020164 15 1 0 -0.223223 2.708127 0.480556 16 6 0 0.083334 0.346883 1.824940 17 1 0 0.605850 -0.390829 2.417795 18 1 0 0.342253 1.361581 2.091500 19 1 0 -1.613286 3.085262 -0.599852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5088366 0.5578905 0.4828575 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 321.1000585006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000683 0.000061 -0.000112 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) = -0.141194169033E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9996 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 16 0.000073329 -0.000013927 0.000015818 2 8 -0.000012053 -0.000018327 -0.000026742 3 8 -0.000029643 0.000023547 0.000019271 4 6 -0.000000510 0.000014508 0.000027787 5 6 -0.000013319 0.000015653 0.000026149 6 6 -0.000002222 -0.000015901 -0.000044088 7 6 0.000017969 -0.000018158 -0.000016420 8 6 0.000007321 0.000027543 -0.000004796 9 1 0.000004143 0.000001158 0.000004868 10 1 -0.000016565 -0.000006802 -0.000009937 11 1 -0.000003938 -0.000000411 -0.000003626 12 1 -0.000000729 0.000001389 0.000000050 13 6 -0.000013150 -0.000024586 0.000002047 14 6 -0.000000922 -0.000009287 -0.000003226 15 1 0.000001401 0.000000805 -0.000000713 16 6 -0.000011376 0.000019949 0.000014939 17 1 0.000008960 0.000001940 0.000000807 18 1 -0.000007982 0.000000641 -0.000002709 19 1 -0.000000713 0.000000267 0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073329 RMS 0.000017347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043548 RMS 0.000011198 Search for a saddle point. Step number 62 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00031 0.00019 0.00032 0.00047 0.00166 Eigenvalues --- 0.00183 0.00735 0.00900 0.01169 0.01418 Eigenvalues --- 0.01660 0.01822 0.01854 0.01932 0.02127 Eigenvalues --- 0.02444 0.02636 0.03224 0.04318 0.04683 Eigenvalues --- 0.07775 0.08580 0.08654 0.10128 0.10790 Eigenvalues --- 0.11001 0.11137 0.11322 0.11563 0.11952 Eigenvalues --- 0.13940 0.14878 0.18046 0.26023 0.26779 Eigenvalues --- 0.26998 0.27037 0.27447 0.27790 0.27927 Eigenvalues --- 0.28417 0.32761 0.35957 0.39282 0.41915 Eigenvalues --- 0.46608 0.51453 0.53022 0.63848 0.76284 Eigenvalues --- 0.78251 Eigenvectors required to have negative eigenvalues: R3 R4 D35 D34 D9 1 -0.56632 0.42718 0.24286 0.24283 -0.23996 D12 A13 A14 A9 D29 1 -0.23969 -0.20212 0.18008 -0.16815 -0.16023 RFO step: Lambda0=1.389659502D-08 Lambda=-5.04756110D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00346748 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65881 -0.00003 0.00000 -0.00009 -0.00008 2.65873 R2 2.65799 -0.00004 0.00000 -0.00007 -0.00006 2.65793 R3 7.09555 -0.00002 0.00000 0.01663 0.01663 7.11218 R4 7.66272 -0.00001 0.00000 0.01052 0.01052 7.67324 R5 2.54488 0.00000 0.00000 0.00004 0.00004 2.54491 R6 2.75773 0.00002 0.00000 -0.00002 -0.00002 2.75771 R7 2.05729 0.00000 0.00000 0.00001 0.00001 2.05730 R8 2.78483 0.00002 0.00000 0.00005 0.00005 2.78488 R9 2.06169 0.00000 0.00000 -0.00002 -0.00002 2.06167 R10 2.81066 0.00001 0.00000 -0.00001 -0.00001 2.81065 R11 2.53736 -0.00001 0.00000 0.00003 0.00003 2.53739 R12 2.54513 0.00004 0.00000 0.00004 0.00004 2.54517 R13 2.05905 0.00000 0.00000 0.00002 0.00002 2.05906 R14 2.78466 0.00002 0.00000 0.00000 0.00000 2.78466 R15 2.05716 0.00000 0.00000 0.00001 0.00001 2.05717 R16 2.53721 0.00001 0.00000 0.00002 0.00002 2.53723 R17 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 R18 2.04031 0.00000 0.00000 0.00002 0.00002 2.04033 R19 2.04293 0.00000 0.00000 0.00003 0.00003 2.04296 R20 2.04205 0.00000 0.00000 0.00000 0.00000 2.04204 A1 2.40368 -0.00001 0.00000 -0.00009 -0.00011 2.40357 A2 1.62840 0.00001 0.00000 -0.00391 -0.00391 1.62449 A3 1.15237 -0.00002 0.00000 -0.00427 -0.00428 1.14809 A4 2.10567 -0.00001 0.00000 0.00000 0.00000 2.10566 A5 2.12969 0.00000 0.00000 -0.00002 -0.00002 2.12967 A6 2.04783 0.00001 0.00000 0.00002 0.00002 2.04784 A7 2.32166 0.00001 0.00000 0.00390 0.00390 2.32556 A8 1.38755 -0.00001 0.00000 -0.00364 -0.00364 1.38391 A9 1.01463 0.00000 0.00000 0.00076 0.00077 1.01539 A10 2.12589 0.00001 0.00000 0.00004 0.00005 2.12593 A11 2.12569 0.00000 0.00000 -0.00013 -0.00014 2.12555 A12 2.03152 -0.00001 0.00000 0.00009 0.00009 2.03161 A13 1.99089 0.00000 0.00000 0.00229 0.00228 1.99317 A14 1.65416 0.00000 0.00000 -0.00065 -0.00065 1.65351 A15 1.10335 -0.00001 0.00000 -0.00168 -0.00168 1.10168 A16 2.03790 0.00001 0.00000 0.00015 0.00015 2.03805 A17 2.10302 -0.00003 0.00000 -0.00020 -0.00019 2.10283 A18 2.14210 0.00001 0.00000 0.00005 0.00005 2.14215 A19 2.12454 0.00000 0.00000 -0.00008 -0.00008 2.12447 A20 2.12638 0.00000 0.00000 0.00009 0.00009 2.12647 A21 2.03218 0.00000 0.00000 -0.00001 -0.00001 2.03217 A22 2.10573 0.00000 0.00000 0.00003 0.00003 2.10576 A23 2.04722 0.00000 0.00000 0.00001 0.00001 2.04723 A24 2.13024 0.00000 0.00000 -0.00004 -0.00004 2.13020 A25 2.03707 -0.00001 0.00000 0.00007 0.00007 2.03715 A26 2.14100 0.00001 0.00000 0.00003 0.00003 2.14103 A27 2.10488 0.00001 0.00000 -0.00010 -0.00010 2.10479 A28 2.15882 0.00000 0.00000 0.00005 0.00005 2.15887 A29 2.15420 0.00000 0.00000 -0.00003 -0.00003 2.15417 A30 1.97015 0.00000 0.00000 -0.00002 -0.00002 1.97013 A31 2.15208 0.00000 0.00000 -0.00002 -0.00002 2.15207 A32 2.15995 0.00000 0.00000 0.00003 0.00003 2.15998 A33 1.97108 0.00000 0.00000 -0.00001 -0.00001 1.97107 D1 1.77597 0.00004 0.00000 0.01108 0.01108 1.78705 D2 -1.42629 -0.00003 0.00000 -0.00936 -0.00936 -1.43565 D3 1.42757 0.00001 0.00000 -0.00522 -0.00522 1.42235 D4 -0.73783 0.00001 0.00000 -0.00323 -0.00322 -0.74105 D5 -3.01308 0.00000 0.00000 -0.00631 -0.00630 -3.01938 D6 -0.00526 0.00002 0.00000 -0.00443 -0.00444 -0.00971 D7 -2.13729 0.00000 0.00000 -0.00509 -0.00510 -2.14239 D8 1.97388 -0.00002 0.00000 -0.00592 -0.00593 1.96795 D9 -1.84610 0.00000 0.00000 0.00241 0.00242 -1.84369 D10 0.01414 0.00000 0.00000 0.00007 0.00007 0.01421 D11 3.14085 0.00000 0.00000 -0.00005 -0.00005 3.14080 D12 1.29812 0.00000 0.00000 0.00239 0.00240 1.30052 D13 -3.12481 0.00000 0.00000 0.00005 0.00005 -3.12477 D14 0.00189 0.00000 0.00000 -0.00007 -0.00007 0.00182 D15 0.07866 0.00000 0.00000 -0.00063 -0.00063 0.07804 D16 -3.06352 0.00000 0.00000 -0.00063 -0.00063 -3.06415 D17 -3.06544 0.00000 0.00000 -0.00061 -0.00061 -3.06605 D18 0.07556 0.00000 0.00000 -0.00061 -0.00061 0.07495 D19 0.25973 -0.00001 0.00000 0.00263 0.00263 0.26235 D20 2.16409 0.00000 0.00000 0.00346 0.00346 2.16755 D21 -0.99622 0.00000 0.00000 0.00360 0.00361 -0.99261 D22 -2.08864 -0.00002 0.00000 0.00032 0.00032 -2.08832 D23 -0.18428 0.00000 0.00000 0.00115 0.00115 -0.18313 D24 2.93860 0.00000 0.00000 0.00130 0.00130 2.93990 D25 1.06708 -0.00002 0.00000 0.00043 0.00043 1.06751 D26 2.97144 -0.00001 0.00000 0.00126 0.00126 2.97270 D27 -0.18887 0.00000 0.00000 0.00141 0.00141 -0.18746 D28 2.35384 0.00001 0.00000 0.00056 0.00056 2.35440 D29 -0.76495 0.00001 0.00000 0.00036 0.00036 -0.76459 D30 0.25886 0.00000 0.00000 -0.00179 -0.00179 0.25706 D31 -2.85994 0.00000 0.00000 -0.00199 -0.00199 -2.86193 D32 -2.86357 0.00000 0.00000 -0.00195 -0.00194 -2.86551 D33 0.30082 0.00000 0.00000 -0.00214 -0.00214 0.29868 D34 -1.78791 -0.00001 0.00000 -0.00235 -0.00235 -1.79025 D35 1.36675 -0.00001 0.00000 -0.00206 -0.00206 1.36469 D36 0.01799 0.00000 0.00000 -0.00030 -0.00030 0.01769 D37 -3.11054 0.00000 0.00000 -0.00001 -0.00001 -3.11055 D38 3.13972 0.00000 0.00000 -0.00014 -0.00014 3.13957 D39 0.01119 0.00000 0.00000 0.00015 0.00015 0.01134 D40 3.13904 0.00000 0.00000 -0.00003 -0.00003 3.13901 D41 -0.00194 0.00000 0.00000 -0.00002 -0.00002 -0.00196 D42 0.01127 0.00000 0.00000 -0.00012 -0.00012 0.01115 D43 -3.12970 0.00000 0.00000 -0.00012 -0.00012 -3.12982 D44 -0.18140 0.00000 0.00000 0.00134 0.00134 -0.18006 D45 2.93790 0.00000 0.00000 0.00153 0.00153 2.93943 D46 2.97333 0.00000 0.00000 0.00125 0.00125 2.97458 D47 -0.19056 0.00000 0.00000 0.00144 0.00144 -0.18912 D48 0.00969 0.00000 0.00000 -0.00006 -0.00006 0.00962 D49 -3.13887 0.00000 0.00000 -0.00001 -0.00001 -3.13888 D50 -3.10825 0.00000 0.00000 -0.00027 -0.00027 -3.10852 D51 0.02638 0.00000 0.00000 -0.00022 -0.00022 0.02617 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.019516 0.001800 NO RMS Displacement 0.003470 0.001200 NO Predicted change in Energy=-2.457240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.664969 -0.766572 0.642600 2 8 0 -2.576881 -0.002013 1.820381 3 8 0 -2.577453 -2.120561 0.272007 4 6 0 1.418701 2.129003 0.265570 5 6 0 0.920953 1.153838 1.049743 6 6 0 1.013459 -0.268155 0.674044 7 6 0 2.083518 0.539700 -1.460632 8 6 0 2.058451 1.807231 -1.005963 9 1 0 1.365976 3.179368 0.546938 10 1 0 0.439731 1.373197 2.003980 11 1 0 2.554176 0.280223 -2.408472 12 1 0 2.507204 2.629099 -1.561138 13 6 0 1.461802 -0.567024 -0.712254 14 6 0 1.295088 -1.770160 -1.284410 15 1 0 0.819263 -2.607139 -0.792965 16 6 0 0.722641 -1.228670 1.566093 17 1 0 0.397825 -1.021948 2.576299 18 1 0 0.799120 -2.285972 1.356417 19 1 0 1.617867 -2.001084 -2.288517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406939 0.000000 3 O 1.406515 2.624064 0.000000 4 C 5.020246 4.787833 5.833359 0.000000 5 C 4.088102 3.763605 4.854422 1.346709 0.000000 6 C 3.712174 3.778288 4.060503 2.465246 1.473694 7 C 5.355190 5.725192 5.639475 2.438778 2.833850 8 C 5.626093 5.722578 6.209055 1.459320 2.438597 9 H 5.641641 5.223885 6.611768 1.088676 2.133924 10 H 4.008881 3.320371 4.930464 2.133470 1.090990 11 H 6.135495 6.655119 6.267563 3.443515 3.922993 12 H 6.567984 6.648710 7.195375 2.184444 3.392534 13 C 4.348067 4.800462 4.438223 2.868198 2.521610 14 C 4.516925 5.268607 4.188292 4.197760 3.760055 15 H 4.193853 5.014983 3.592854 4.889874 4.189375 16 C 3.541507 3.529334 3.655236 3.667400 2.445872 17 H 3.631131 3.234279 3.920330 4.038582 2.708889 18 H 3.849419 4.102331 3.550289 4.589753 3.455602 19 H 5.334618 6.202841 4.916428 4.860107 4.645772 6 7 8 9 10 6 C 0.000000 7 C 2.520813 0.000000 8 C 2.867344 1.346843 0.000000 9 H 3.467830 3.393089 2.184899 0.000000 10 H 2.189047 3.924320 3.445054 2.498631 0.000000 11 H 3.489475 1.089609 2.131790 4.307124 5.013502 12 H 3.952391 2.134291 1.088606 2.459509 4.308341 13 C 1.487332 1.473580 2.465632 3.953505 3.490990 14 C 2.484125 2.447066 3.668513 5.277944 4.628805 15 H 2.767792 3.456402 4.589948 5.964722 4.879551 16 C 1.342727 3.760343 4.197209 4.569831 2.653581 17 H 2.136769 4.645117 4.857421 4.765153 2.462930 18 H 2.140831 4.191642 4.890917 5.553965 3.733365 19 H 3.484985 2.712528 4.042564 5.911035 5.585633 11 12 13 14 15 11 H 0.000000 12 H 2.497479 0.000000 13 C 2.188210 3.468237 0.000000 14 C 2.655727 4.571573 1.342644 0.000000 15 H 3.735859 5.554946 2.140430 1.080954 0.000000 16 C 4.629087 5.276990 2.484955 2.957410 2.733984 17 H 5.585109 5.907453 3.486199 4.033605 3.747316 18 H 4.882619 5.965534 2.770077 2.736057 2.173338 19 H 2.468891 4.770596 2.136700 1.079696 1.800485 16 17 18 19 16 C 0.000000 17 H 1.081090 0.000000 18 H 1.080602 1.801917 0.000000 19 H 4.031882 5.110151 3.746605 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 16 0 2.585680 -0.204952 -0.626999 2 8 0 2.591224 -1.426342 0.071324 3 8 0 2.898388 1.142052 -0.369941 4 6 0 -2.180039 -1.722702 -0.194304 5 6 0 -1.136755 -1.381675 0.586007 6 6 0 -0.804644 0.026315 0.867141 7 6 0 -2.707142 0.608184 -0.680899 8 6 0 -3.015943 -0.696511 -0.808968 9 1 0 -2.437788 -2.761821 -0.391818 10 1 0 -0.500220 -2.133286 1.055224 11 1 0 -3.317490 1.388599 -1.134413 12 1 0 -3.887786 -1.031638 -1.368115 13 6 0 -1.517650 1.055905 0.064817 14 6 0 -1.101945 2.330201 -0.012971 15 1 0 -0.220702 2.705153 0.488310 16 6 0 0.086026 0.338457 1.822227 17 1 0 0.608068 -0.402108 2.411964 18 1 0 0.347979 1.351804 2.090947 19 1 0 -1.611280 3.087807 -0.589472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5107744 0.5570206 0.4821593 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 321.0534205466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001310 -0.000123 0.000309 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141197719402E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 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 16 0.000052393 -0.000001157 -0.000012266 2 8 -0.000006402 0.000015777 0.000014356 3 8 -0.000017530 -0.000019275 0.000004846 4 6 -0.000007365 -0.000009384 0.000029685 5 6 0.000007076 0.000021808 0.000000726 6 6 -0.000014422 0.000002287 -0.000022475 7 6 0.000014589 0.000000333 -0.000004331 8 6 0.000005422 0.000007603 -0.000008783 9 1 0.000004061 0.000001467 0.000003134 10 1 -0.000017335 -0.000018606 -0.000009362 11 1 -0.000003301 -0.000001667 -0.000002730 12 1 -0.000000939 0.000001736 0.000000591 13 6 -0.000010382 -0.000013916 0.000001477 14 6 -0.000001247 -0.000002853 -0.000002095 15 1 0.000000362 -0.000000639 -0.000000640 16 6 -0.000004741 0.000015757 0.000008560 17 1 0.000006316 0.000000714 0.000000114 18 1 -0.000005503 0.000000760 -0.000001221 19 1 -0.000001052 -0.000000747 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052393 RMS 0.000012056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025151 RMS 0.000007563 Search for a saddle point. Step number 63 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00028 0.00022 0.00033 0.00049 0.00166 Eigenvalues --- 0.00185 0.00735 0.00900 0.01138 0.01378 Eigenvalues --- 0.01658 0.01822 0.01854 0.01932 0.02127 Eigenvalues --- 0.02444 0.02635 0.03224 0.04308 0.04682 Eigenvalues --- 0.07762 0.08580 0.08654 0.10113 0.10788 Eigenvalues --- 0.10997 0.11137 0.11321 0.11563 0.11946 Eigenvalues --- 0.13931 0.14878 0.18045 0.26022 0.26778 Eigenvalues --- 0.26998 0.27037 0.27446 0.27790 0.27927 Eigenvalues --- 0.28417 0.32755 0.35957 0.39278 0.41904 Eigenvalues --- 0.46601 0.51446 0.53023 0.63844 0.76283 Eigenvalues --- 0.78250 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D34 1 -0.56512 0.42458 -0.24384 -0.24334 0.24056 D35 A13 A14 A9 D29 1 0.24049 -0.20171 0.17734 -0.17059 -0.15588 RFO step: Lambda0=1.673190918D-10 Lambda=-3.91142345D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261915 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65873 0.00001 0.00000 0.00010 0.00010 2.65883 R2 2.65793 0.00001 0.00000 0.00009 0.00009 2.65802 R3 7.11218 -0.00002 0.00000 0.01141 0.01141 7.12359 R4 7.67324 0.00000 0.00000 0.01243 0.01243 7.68567 R5 2.54491 -0.00002 0.00000 -0.00006 -0.00006 2.54485 R6 2.75771 0.00001 0.00000 -0.00001 -0.00002 2.75770 R7 2.05730 0.00000 0.00000 0.00003 0.00003 2.05733 R8 2.78488 0.00000 0.00000 -0.00001 -0.00001 2.78487 R9 2.06167 0.00000 0.00000 0.00000 0.00000 2.06168 R10 2.81065 0.00000 0.00000 0.00001 0.00001 2.81066 R11 2.53739 -0.00001 0.00000 0.00003 0.00003 2.53741 R12 2.54517 0.00001 0.00000 -0.00005 -0.00005 2.54512 R13 2.05906 0.00000 0.00000 0.00003 0.00003 2.05909 R14 2.78466 0.00001 0.00000 0.00000 0.00000 2.78466 R15 2.05717 0.00000 0.00000 0.00001 0.00001 2.05718 R16 2.53723 0.00001 0.00000 0.00002 0.00002 2.53725 R17 2.04271 0.00000 0.00000 -0.00001 -0.00001 2.04269 R18 2.04033 0.00000 0.00000 0.00002 0.00002 2.04035 R19 2.04296 0.00000 0.00000 0.00002 0.00002 2.04298 R20 2.04204 0.00000 0.00000 -0.00001 -0.00001 2.04204 A1 2.40357 -0.00001 0.00000 0.00001 -0.00002 2.40355 A2 1.62449 0.00000 0.00000 -0.00325 -0.00325 1.62124 A3 1.14809 -0.00002 0.00000 -0.00479 -0.00479 1.14330 A4 2.10566 0.00000 0.00000 0.00006 0.00006 2.10572 A5 2.12967 0.00000 0.00000 -0.00002 -0.00002 2.12966 A6 2.04784 0.00000 0.00000 -0.00004 -0.00004 2.04780 A7 2.32556 0.00001 0.00000 0.00207 0.00207 2.32763 A8 1.38391 -0.00001 0.00000 -0.00147 -0.00147 1.38244 A9 1.01539 -0.00001 0.00000 -0.00037 -0.00036 1.01503 A10 2.12593 0.00000 0.00000 0.00006 0.00006 2.12599 A11 2.12555 0.00001 0.00000 0.00010 0.00009 2.12565 A12 2.03161 -0.00001 0.00000 -0.00015 -0.00015 2.03146 A13 1.99317 0.00001 0.00000 0.00077 0.00077 1.99394 A14 1.65351 0.00000 0.00000 0.00137 0.00137 1.65488 A15 1.10168 -0.00001 0.00000 -0.00229 -0.00229 1.09938 A16 2.03805 0.00001 0.00000 0.00012 0.00011 2.03816 A17 2.10283 -0.00002 0.00000 -0.00010 -0.00009 2.10274 A18 2.14215 0.00001 0.00000 -0.00002 -0.00002 2.14213 A19 2.12447 0.00000 0.00000 -0.00004 -0.00004 2.12442 A20 2.12647 0.00000 0.00000 0.00009 0.00009 2.12657 A21 2.03217 0.00000 0.00000 -0.00005 -0.00005 2.03212 A22 2.10576 0.00000 0.00000 -0.00001 -0.00001 2.10575 A23 2.04723 0.00000 0.00000 -0.00001 -0.00001 2.04722 A24 2.13020 0.00000 0.00000 0.00001 0.00001 2.13021 A25 2.03715 -0.00001 0.00000 0.00013 0.00013 2.03728 A26 2.14103 0.00000 0.00000 0.00001 0.00001 2.14104 A27 2.10479 0.00001 0.00000 -0.00013 -0.00013 2.10465 A28 2.15887 0.00000 0.00000 0.00006 0.00006 2.15893 A29 2.15417 0.00000 0.00000 -0.00001 -0.00001 2.15416 A30 1.97013 0.00000 0.00000 -0.00005 -0.00005 1.97008 A31 2.15207 0.00000 0.00000 0.00000 0.00000 2.15206 A32 2.15998 0.00000 0.00000 0.00005 0.00005 2.16003 A33 1.97107 0.00000 0.00000 -0.00005 -0.00005 1.97102 D1 1.78705 0.00003 0.00000 0.01141 0.01141 1.79845 D2 -1.43565 -0.00002 0.00000 -0.01037 -0.01037 -1.44601 D3 1.42235 0.00001 0.00000 -0.00083 -0.00083 1.42153 D4 -0.74105 0.00001 0.00000 -0.00027 -0.00026 -0.74131 D5 -3.01938 0.00001 0.00000 -0.00178 -0.00177 -3.02116 D6 -0.00971 0.00001 0.00000 -0.00068 -0.00069 -0.01039 D7 -2.14239 0.00000 0.00000 -0.00191 -0.00192 -2.14431 D8 1.96795 -0.00001 0.00000 -0.00169 -0.00169 1.96626 D9 -1.84369 0.00000 0.00000 0.00062 0.00062 -1.84306 D10 0.01421 0.00000 0.00000 0.00016 0.00016 0.01437 D11 3.14080 0.00000 0.00000 0.00028 0.00028 3.14108 D12 1.30052 0.00000 0.00000 0.00058 0.00059 1.30111 D13 -3.12477 0.00000 0.00000 0.00013 0.00013 -3.12464 D14 0.00182 0.00000 0.00000 0.00024 0.00024 0.00206 D15 0.07804 0.00000 0.00000 -0.00073 -0.00073 0.07731 D16 -3.06415 0.00000 0.00000 -0.00080 -0.00080 -3.06495 D17 -3.06605 0.00000 0.00000 -0.00069 -0.00069 -3.06674 D18 0.07495 0.00000 0.00000 -0.00076 -0.00076 0.07418 D19 0.26235 0.00000 0.00000 0.00043 0.00043 0.26278 D20 2.16755 0.00000 0.00000 0.00281 0.00281 2.17036 D21 -0.99261 0.00000 0.00000 0.00283 0.00283 -0.98978 D22 -2.08832 -0.00001 0.00000 -0.00112 -0.00112 -2.08944 D23 -0.18313 0.00000 0.00000 0.00126 0.00126 -0.18187 D24 2.93990 0.00000 0.00000 0.00128 0.00128 2.94118 D25 1.06751 -0.00001 0.00000 -0.00123 -0.00123 1.06628 D26 2.97270 0.00000 0.00000 0.00115 0.00115 2.97385 D27 -0.18746 -0.00001 0.00000 0.00117 0.00117 -0.18628 D28 2.35440 0.00001 0.00000 -0.00027 -0.00027 2.35413 D29 -0.76459 0.00001 0.00000 -0.00058 -0.00058 -0.76517 D30 0.25706 0.00000 0.00000 -0.00210 -0.00209 0.25497 D31 -2.86193 0.00000 0.00000 -0.00240 -0.00240 -2.86433 D32 -2.86551 0.00000 0.00000 -0.00212 -0.00211 -2.86763 D33 0.29868 0.00000 0.00000 -0.00242 -0.00242 0.29626 D34 -1.79025 -0.00001 0.00000 -0.00008 -0.00008 -1.79033 D35 1.36469 -0.00001 0.00000 0.00023 0.00024 1.36493 D36 0.01769 0.00000 0.00000 -0.00021 -0.00021 0.01747 D37 -3.11055 0.00000 0.00000 0.00010 0.00010 -3.11045 D38 3.13957 0.00000 0.00000 -0.00019 -0.00019 3.13938 D39 0.01134 0.00000 0.00000 0.00013 0.00013 0.01146 D40 3.13901 0.00000 0.00000 -0.00013 -0.00013 3.13888 D41 -0.00196 0.00000 0.00000 -0.00005 -0.00005 -0.00201 D42 0.01115 0.00000 0.00000 -0.00023 -0.00023 0.01091 D43 -3.12982 0.00000 0.00000 -0.00016 -0.00016 -3.12998 D44 -0.18006 0.00000 0.00000 0.00165 0.00165 -0.17841 D45 2.93943 0.00000 0.00000 0.00195 0.00195 2.94138 D46 2.97458 0.00000 0.00000 0.00154 0.00154 2.97612 D47 -0.18912 0.00000 0.00000 0.00185 0.00185 -0.18727 D48 0.00962 0.00000 0.00000 -0.00007 -0.00007 0.00955 D49 -3.13888 0.00000 0.00000 0.00003 0.00003 -3.13885 D50 -3.10852 0.00000 0.00000 -0.00039 -0.00040 -3.10891 D51 0.02617 0.00000 0.00000 -0.00029 -0.00029 0.02588 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.012265 0.001800 NO RMS Displacement 0.002620 0.001200 NO Predicted change in Energy=-1.960135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.664426 -0.768735 0.645487 2 8 0 -2.579534 -0.006326 1.824959 3 8 0 -2.583943 -2.122894 0.273739 4 6 0 1.420534 2.129561 0.265334 5 6 0 0.921982 1.154643 1.049249 6 6 0 1.013070 -0.267339 0.673170 7 6 0 2.084067 0.540215 -1.461275 8 6 0 2.059656 1.807687 -1.006480 9 1 0 1.368920 3.179888 0.547108 10 1 0 0.440973 1.374063 2.003580 11 1 0 2.554166 0.280713 -2.409403 12 1 0 2.508432 2.629465 -1.561780 13 6 0 1.462527 -0.566484 -0.712714 14 6 0 1.297268 -1.770064 -1.284389 15 1 0 0.821986 -2.607289 -0.792856 16 6 0 0.719996 -1.227702 1.564664 17 1 0 0.394513 -1.020802 2.574628 18 1 0 0.795386 -2.285059 1.354885 19 1 0 1.620901 -2.001180 -2.288186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406993 0.000000 3 O 1.406563 2.624150 0.000000 4 C 5.023101 4.795310 5.841171 0.000000 5 C 4.089588 3.769641 4.861602 1.346679 0.000000 6 C 3.711622 3.781739 4.067079 2.465256 1.473691 7 C 5.357237 5.731250 5.647366 2.438745 2.833848 8 C 5.628845 5.729728 6.217028 1.459312 2.438604 9 H 5.645280 5.232127 6.619619 1.088691 2.133897 10 H 4.009926 3.325785 4.936717 2.133499 1.090991 11 H 6.137377 6.660862 6.275089 3.443483 3.923015 12 H 6.571016 6.656185 7.203217 2.184438 3.392550 13 C 4.349409 4.805396 4.446282 2.868275 2.521702 14 C 4.519082 5.273368 4.197148 4.198085 3.760401 15 H 4.195734 5.018795 3.601752 4.890376 4.189926 16 C 3.536927 3.527948 3.658397 3.667456 2.445817 17 H 3.625222 3.230499 3.921721 4.038608 2.708794 18 H 3.843538 4.099229 3.551765 4.589859 3.455574 19 H 5.337545 6.208145 4.925341 4.860415 4.646093 6 7 8 9 10 6 C 0.000000 7 C 2.520920 0.000000 8 C 2.867455 1.346819 0.000000 9 H 3.467837 3.393069 2.184878 0.000000 10 H 2.188946 3.924320 3.445087 2.498679 0.000000 11 H 3.489641 1.089623 2.131756 4.307085 5.013523 12 H 3.952541 2.134281 1.088612 2.459443 4.308388 13 C 1.487338 1.473580 2.465674 3.953634 3.491068 14 C 2.484147 2.446984 3.668620 5.278404 4.629203 15 H 2.767872 3.456359 4.590150 5.965406 4.880204 16 C 1.342740 3.760656 4.197506 4.569833 2.653240 17 H 2.136788 4.645415 4.857714 4.765093 2.462445 18 H 2.140868 4.192092 4.891318 5.554016 3.733040 19 H 3.485010 2.712378 4.042616 5.911502 5.586032 11 12 13 14 15 11 H 0.000000 12 H 2.497438 0.000000 13 C 2.188188 3.468274 0.000000 14 C 2.655397 4.571622 1.342657 0.000000 15 H 3.735536 5.555083 2.140468 1.080946 0.000000 16 C 4.629547 5.277395 2.484958 2.957111 2.733416 17 H 5.585571 5.907874 3.486213 4.033407 3.746948 18 H 4.883273 5.966072 2.770116 2.735484 2.171942 19 H 2.468342 4.770561 2.136714 1.079704 1.800457 16 17 18 19 16 C 0.000000 17 H 1.081098 0.000000 18 H 1.080599 1.801893 0.000000 19 H 4.031669 5.110003 3.746202 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 16 0 2.585727 -0.204287 -0.625971 2 8 0 2.595646 -1.425970 0.071897 3 8 0 2.904604 1.141873 -0.371823 4 6 0 -2.183051 -1.722348 -0.194944 5 6 0 -1.138736 -1.382442 0.584423 6 6 0 -0.805165 0.025155 0.865788 7 6 0 -2.709130 0.609087 -0.679844 8 6 0 -3.018684 -0.695337 -0.808586 9 1 0 -2.441877 -2.761211 -0.392478 10 1 0 -0.502203 -2.134653 1.052683 11 1 0 -3.319235 1.390087 -1.132713 12 1 0 -3.890922 -1.029664 -1.367606 13 6 0 -1.519250 1.055847 0.065830 14 6 0 -1.104382 2.330563 -0.009743 15 1 0 -0.223152 2.705175 0.491799 16 6 0 0.087844 0.335991 1.819133 17 1 0 0.610578 -0.405366 2.407276 18 1 0 0.351024 1.348942 2.088134 19 1 0 -1.614535 3.088959 -0.584495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5121106 0.5561440 0.4813895 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 320.9943461571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000375 -0.000078 0.000036 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) = -0.141200299288E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9996 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 16 0.000038751 -0.000009834 0.000007114 2 8 -0.000001633 -0.000017618 -0.000026699 3 8 -0.000010333 0.000026197 0.000024057 4 6 0.000002120 0.000024079 0.000019375 5 6 -0.000015539 -0.000015246 0.000013956 6 6 -0.000004509 -0.000007894 -0.000028495 7 6 0.000013080 -0.000026279 -0.000012973 8 6 0.000003004 0.000029927 0.000002566 9 1 0.000000524 0.000001158 0.000001933 10 1 -0.000008147 -0.000004055 -0.000007398 11 1 -0.000000803 -0.000000810 -0.000001341 12 1 -0.000000005 0.000001129 0.000000587 13 6 -0.000006713 -0.000016068 0.000000631 14 6 -0.000005480 -0.000003297 -0.000003937 15 1 0.000000244 0.000000225 -0.000000300 16 6 -0.000004818 0.000016903 0.000012010 17 1 0.000006486 0.000001013 0.000000905 18 1 -0.000005787 0.000000419 -0.000002249 19 1 -0.000000444 0.000000053 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038751 RMS 0.000012947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042899 RMS 0.000009038 Search for a saddle point. Step number 64 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00028 0.00027 0.00031 0.00051 0.00164 Eigenvalues --- 0.00186 0.00732 0.00896 0.01048 0.01328 Eigenvalues --- 0.01654 0.01822 0.01853 0.01932 0.02127 Eigenvalues --- 0.02444 0.02635 0.03224 0.04291 0.04682 Eigenvalues --- 0.07749 0.08580 0.08654 0.10103 0.10786 Eigenvalues --- 0.10990 0.11136 0.11320 0.11563 0.11935 Eigenvalues --- 0.13918 0.14876 0.18045 0.26021 0.26778 Eigenvalues --- 0.26998 0.27037 0.27445 0.27790 0.27927 Eigenvalues --- 0.28416 0.32752 0.35956 0.39272 0.41901 Eigenvalues --- 0.46594 0.51434 0.53023 0.63838 0.76282 Eigenvalues --- 0.78248 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D35 1 -0.57600 0.41122 -0.24564 -0.24518 0.24091 D34 A13 A14 A9 D29 1 0.24091 -0.20173 0.17696 -0.17174 -0.15286 RFO step: Lambda0=6.246226737D-10 Lambda=-2.15553742D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119815 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65883 -0.00003 0.00000 -0.00008 -0.00008 2.65875 R2 2.65802 -0.00003 0.00000 -0.00007 -0.00006 2.65795 R3 7.12359 -0.00002 0.00000 0.00455 0.00455 7.12814 R4 7.68567 -0.00001 0.00000 0.00423 0.00423 7.68990 R5 2.54485 0.00001 0.00000 0.00004 0.00004 2.54490 R6 2.75770 0.00001 0.00000 -0.00001 -0.00001 2.75769 R7 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R8 2.78487 0.00000 0.00000 0.00002 0.00002 2.78489 R9 2.06168 0.00000 0.00000 -0.00001 -0.00001 2.06167 R10 2.81066 0.00000 0.00000 0.00000 0.00000 2.81066 R11 2.53741 -0.00001 0.00000 0.00001 0.00001 2.53743 R12 2.54512 0.00004 0.00000 0.00006 0.00006 2.54518 R13 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R14 2.78466 0.00001 0.00000 -0.00001 -0.00001 2.78465 R15 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R16 2.53725 0.00001 0.00000 0.00001 0.00001 2.53726 R17 2.04269 0.00000 0.00000 -0.00001 -0.00001 2.04269 R18 2.04035 0.00000 0.00000 0.00001 0.00001 2.04035 R19 2.04298 0.00000 0.00000 0.00001 0.00001 2.04299 R20 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 A1 2.40355 -0.00001 0.00000 -0.00006 -0.00007 2.40348 A2 1.62124 0.00001 0.00000 -0.00188 -0.00188 1.61936 A3 1.14330 -0.00001 0.00000 -0.00292 -0.00292 1.14038 A4 2.10572 -0.00001 0.00000 -0.00003 -0.00003 2.10569 A5 2.12966 0.00000 0.00000 0.00000 0.00000 2.12965 A6 2.04780 0.00001 0.00000 0.00004 0.00004 2.04784 A7 2.32763 0.00001 0.00000 0.00092 0.00092 2.32854 A8 1.38244 -0.00001 0.00000 -0.00104 -0.00104 1.38140 A9 1.01503 0.00000 0.00000 0.00044 0.00044 1.01547 A10 2.12599 0.00001 0.00000 0.00003 0.00003 2.12602 A11 2.12565 0.00000 0.00000 -0.00012 -0.00012 2.12553 A12 2.03146 -0.00001 0.00000 0.00009 0.00009 2.03155 A13 1.99394 0.00000 0.00000 0.00095 0.00095 1.99488 A14 1.65488 0.00000 0.00000 0.00028 0.00028 1.65516 A15 1.09938 0.00000 0.00000 -0.00128 -0.00128 1.09810 A16 2.03816 0.00001 0.00000 0.00006 0.00006 2.03822 A17 2.10274 -0.00002 0.00000 -0.00011 -0.00011 2.10262 A18 2.14213 0.00001 0.00000 0.00005 0.00005 2.14218 A19 2.12442 0.00000 0.00000 -0.00005 -0.00005 2.12438 A20 2.12657 0.00000 0.00000 0.00004 0.00004 2.12661 A21 2.03212 0.00000 0.00000 0.00001 0.00001 2.03213 A22 2.10575 0.00000 0.00000 0.00002 0.00002 2.10577 A23 2.04722 0.00000 0.00000 0.00001 0.00001 2.04723 A24 2.13021 0.00000 0.00000 -0.00003 -0.00003 2.13018 A25 2.03728 -0.00001 0.00000 0.00001 0.00001 2.03729 A26 2.14104 0.00001 0.00000 0.00001 0.00001 2.14105 A27 2.10465 0.00001 0.00000 -0.00002 -0.00002 2.10464 A28 2.15893 0.00000 0.00000 0.00002 0.00002 2.15895 A29 2.15416 0.00000 0.00000 -0.00002 -0.00002 2.15414 A30 1.97008 0.00000 0.00000 0.00000 0.00000 1.97008 A31 2.15206 0.00000 0.00000 -0.00001 -0.00001 2.15206 A32 2.16003 0.00000 0.00000 0.00001 0.00001 2.16004 A33 1.97102 0.00000 0.00000 -0.00001 -0.00001 1.97102 D1 1.79845 0.00002 0.00000 0.00672 0.00672 1.80517 D2 -1.44601 -0.00001 0.00000 -0.00636 -0.00636 -1.45238 D3 1.42153 0.00001 0.00000 0.00017 0.00017 1.42170 D4 -0.74131 0.00000 0.00000 0.00080 0.00081 -0.74051 D5 -3.02116 0.00000 0.00000 0.00001 0.00001 -3.02114 D6 -0.01039 0.00002 0.00000 0.00057 0.00057 -0.00982 D7 -2.14431 0.00000 0.00000 -0.00003 -0.00003 -2.14434 D8 1.96626 -0.00001 0.00000 -0.00025 -0.00025 1.96601 D9 -1.84306 0.00000 0.00000 0.00086 0.00087 -1.84220 D10 0.01437 0.00000 0.00000 0.00003 0.00003 0.01440 D11 3.14108 0.00000 0.00000 -0.00002 -0.00002 3.14106 D12 1.30111 0.00000 0.00000 0.00084 0.00084 1.30194 D13 -3.12464 0.00000 0.00000 0.00000 0.00000 -3.12464 D14 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00202 D15 0.07731 0.00000 0.00000 -0.00021 -0.00021 0.07711 D16 -3.06495 0.00000 0.00000 -0.00021 -0.00021 -3.06516 D17 -3.06674 0.00000 0.00000 -0.00018 -0.00018 -3.06692 D18 0.07418 0.00000 0.00000 -0.00018 -0.00018 0.07400 D19 0.26278 -0.00001 0.00000 -0.00025 -0.00025 0.26253 D20 2.17036 0.00000 0.00000 0.00081 0.00081 2.17116 D21 -0.98978 0.00000 0.00000 0.00086 0.00086 -0.98892 D22 -2.08944 -0.00001 0.00000 -0.00067 -0.00067 -2.09012 D23 -0.18187 0.00000 0.00000 0.00038 0.00038 -0.18148 D24 2.94118 0.00000 0.00000 0.00044 0.00044 2.94162 D25 1.06628 -0.00001 0.00000 -0.00063 -0.00063 1.06565 D26 2.97385 0.00000 0.00000 0.00043 0.00043 2.97428 D27 -0.18628 0.00000 0.00000 0.00048 0.00048 -0.18580 D28 2.35413 0.00001 0.00000 0.00071 0.00071 2.35484 D29 -0.76517 0.00001 0.00000 0.00062 0.00062 -0.76455 D30 0.25497 0.00000 0.00000 -0.00062 -0.00062 0.25435 D31 -2.86433 0.00000 0.00000 -0.00070 -0.00070 -2.86503 D32 -2.86763 0.00000 0.00000 -0.00067 -0.00067 -2.86830 D33 0.29626 0.00000 0.00000 -0.00076 -0.00075 0.29551 D34 -1.79033 -0.00001 0.00000 -0.00083 -0.00083 -1.79116 D35 1.36493 -0.00001 0.00000 -0.00062 -0.00061 1.36432 D36 0.01747 0.00000 0.00000 -0.00025 -0.00025 0.01723 D37 -3.11045 0.00000 0.00000 -0.00003 -0.00003 -3.11048 D38 3.13938 0.00000 0.00000 -0.00019 -0.00019 3.13920 D39 0.01146 0.00000 0.00000 0.00003 0.00003 0.01149 D40 3.13888 0.00000 0.00000 -0.00001 -0.00001 3.13887 D41 -0.00201 0.00000 0.00000 -0.00001 -0.00001 -0.00202 D42 0.01091 0.00000 0.00000 -0.00006 -0.00006 0.01086 D43 -3.12998 0.00000 0.00000 -0.00006 -0.00006 -3.13003 D44 -0.17841 0.00000 0.00000 0.00047 0.00047 -0.17794 D45 2.94138 0.00000 0.00000 0.00056 0.00056 2.94194 D46 2.97612 0.00000 0.00000 0.00043 0.00043 2.97655 D47 -0.18727 0.00000 0.00000 0.00051 0.00051 -0.18676 D48 0.00955 0.00000 0.00000 -0.00006 -0.00006 0.00949 D49 -3.13885 0.00000 0.00000 0.00001 0.00001 -3.13884 D50 -3.10891 0.00000 0.00000 -0.00015 -0.00015 -3.10906 D51 0.02588 0.00000 0.00000 -0.00008 -0.00008 0.02580 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004301 0.001800 NO RMS Displacement 0.001198 0.001200 YES Predicted change in Energy=-1.075409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.662409 -0.770677 0.645929 2 8 0 -2.580488 -0.008556 1.825746 3 8 0 -2.585499 -2.125170 0.274772 4 6 0 1.421567 2.129959 0.265343 5 6 0 0.922505 1.155191 1.049161 6 6 0 1.012743 -0.266809 0.672903 7 6 0 2.084224 0.540384 -1.461439 8 6 0 2.060385 1.807869 -1.006560 9 1 0 1.370560 3.180272 0.547278 10 1 0 0.441741 1.374864 2.003553 11 1 0 2.554097 0.280795 -2.409657 12 1 0 2.509432 2.629475 -1.561899 13 6 0 1.462412 -0.566148 -0.712869 14 6 0 1.297197 -1.769794 -1.284430 15 1 0 0.821852 -2.606968 -0.792878 16 6 0 0.718654 -1.226999 1.564260 17 1 0 0.393174 -1.019896 2.574188 18 1 0 0.793322 -2.284406 1.354467 19 1 0 1.621003 -2.001026 -2.288150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406950 0.000000 3 O 1.406529 2.624043 0.000000 4 C 5.023683 4.798390 5.844894 0.000000 5 C 4.089397 3.772049 4.864826 1.346702 0.000000 6 C 3.709629 3.782467 4.069319 2.465307 1.473701 7 C 5.356342 5.732928 5.650302 2.438779 2.833848 8 C 5.628890 5.732283 6.220518 1.459304 2.438596 9 H 5.646643 5.235828 6.623623 1.088690 2.133916 10 H 4.010266 3.328563 4.939950 2.133449 1.090988 11 H 6.136296 6.662306 6.277760 3.443495 3.923020 12 H 6.571413 6.659027 7.206825 2.184441 3.392564 13 C 4.347679 4.806300 4.448771 2.868373 2.521757 14 C 4.516968 5.273671 4.199135 4.198255 3.760529 15 H 4.193114 5.018452 3.603061 4.890601 4.190117 16 C 3.533150 3.526659 3.658814 3.667484 2.445754 17 H 3.621723 3.228876 3.921917 4.038557 2.708671 18 H 3.838682 4.096852 3.550708 4.589935 3.455536 19 H 5.335747 6.208591 4.927335 4.860570 4.646208 6 7 8 9 10 6 C 0.000000 7 C 2.520922 0.000000 8 C 2.867479 1.346849 0.000000 9 H 3.467879 3.393122 2.184894 0.000000 10 H 2.189010 3.924319 3.445038 2.498588 0.000000 11 H 3.489673 1.089625 2.131757 4.307109 5.013528 12 H 3.952579 2.134291 1.088614 2.459479 4.308346 13 C 1.487336 1.473574 2.465722 3.953742 3.491167 14 C 2.484156 2.446970 3.668697 5.278607 4.629418 15 H 2.767906 3.456353 4.590252 5.965673 4.880523 16 C 1.342748 3.760755 4.197593 4.569822 2.653178 17 H 2.136794 4.645472 4.857736 4.764982 2.462287 18 H 2.140882 4.192278 4.891484 5.554050 3.732986 19 H 3.485014 2.712339 4.042674 5.911702 5.586234 11 12 13 14 15 11 H 0.000000 12 H 2.497396 0.000000 13 C 2.188191 3.468301 0.000000 14 C 2.655343 4.571659 1.342662 0.000000 15 H 3.735481 5.555147 2.140482 1.080942 0.000000 16 C 4.629720 5.277513 2.484998 2.957088 2.733325 17 H 5.585704 5.907933 3.486244 4.033427 3.746959 18 H 4.883565 5.966276 2.770193 2.735414 2.171624 19 H 2.468225 4.770564 2.136711 1.079709 1.800457 16 17 18 19 16 C 0.000000 17 H 1.081103 0.000000 18 H 1.080601 1.801895 0.000000 19 H 4.031676 5.110040 3.746200 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 16 0 2.584380 -0.203919 -0.625532 2 8 0 2.596676 -1.426602 0.070458 3 8 0 2.907568 1.141201 -0.371512 4 6 0 -2.185258 -1.721476 -0.195451 5 6 0 -1.140080 -1.382931 0.583392 6 6 0 -0.804889 0.024211 0.865160 7 6 0 -2.709378 0.610749 -0.678842 8 6 0 -3.020219 -0.693347 -0.808119 9 1 0 -2.445240 -2.759999 -0.393254 10 1 0 -0.504088 -2.136063 1.050898 11 1 0 -3.319008 1.392520 -1.131024 12 1 0 -3.893056 -1.026534 -1.366888 13 6 0 -1.518768 1.056063 0.066519 14 6 0 -1.103169 2.330602 -0.008124 15 1 0 -0.221483 2.704262 0.493318 16 6 0 0.089456 0.333552 1.817750 17 1 0 0.611901 -0.408703 2.405023 18 1 0 0.353974 1.346066 2.087089 19 1 0 -1.613192 3.089815 -0.581921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5130480 0.5559982 0.4812282 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 320.9865608934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000400 -0.000088 0.000197 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) = -0.141201911457E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9996 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 16 0.000022202 0.000004019 -0.000018798 2 8 0.000003323 0.000012116 0.000013199 3 8 -0.000002157 -0.000015136 0.000008883 4 6 -0.000006746 -0.000006126 0.000025885 5 6 0.000001741 0.000007619 -0.000005886 6 6 -0.000011045 0.000004918 -0.000012857 7 6 0.000012223 0.000008763 -0.000000624 8 6 0.000003508 -0.000001610 -0.000009169 9 1 0.000001254 0.000001303 0.000001001 10 1 -0.000010549 -0.000013348 -0.000006258 11 1 -0.000000851 -0.000001861 -0.000001075 12 1 -0.000000396 0.000001283 0.000000829 13 6 -0.000007566 -0.000012909 0.000002600 14 6 -0.000004873 0.000000169 -0.000002465 15 1 -0.000000035 -0.000000564 -0.000000690 16 6 0.000000493 0.000011798 0.000005699 17 1 0.000004460 -0.000000105 0.000000182 18 1 -0.000004226 0.000000432 -0.000000733 19 1 -0.000000760 -0.000000760 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025885 RMS 0.000008172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016559 RMS 0.000005437 Search for a saddle point. Step number 65 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00030 0.00027 0.00035 0.00063 0.00163 Eigenvalues --- 0.00190 0.00696 0.00856 0.00921 0.01296 Eigenvalues --- 0.01652 0.01822 0.01853 0.01931 0.02127 Eigenvalues --- 0.02443 0.02634 0.03224 0.04278 0.04682 Eigenvalues --- 0.07743 0.08580 0.08654 0.10096 0.10784 Eigenvalues --- 0.10981 0.11136 0.11319 0.11562 0.11921 Eigenvalues --- 0.13900 0.14873 0.18044 0.26020 0.26778 Eigenvalues --- 0.26998 0.27037 0.27443 0.27789 0.27927 Eigenvalues --- 0.28416 0.32749 0.35956 0.39267 0.41889 Eigenvalues --- 0.46583 0.51417 0.53020 0.63825 0.76280 Eigenvalues --- 0.78245 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D34 1 -0.59346 0.38576 -0.24725 -0.24667 0.23854 D35 A13 A9 A14 D29 1 0.23790 -0.20275 -0.17137 0.17052 -0.15215 RFO step: Lambda0=2.191714199D-09 Lambda=-2.90450777D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00241584 RMS(Int)= 0.00000750 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65875 0.00001 0.00000 0.00010 0.00010 2.65885 R2 2.65795 0.00001 0.00000 0.00010 0.00010 2.65805 R3 7.12814 -0.00001 0.00000 0.00267 0.00267 7.13081 R4 7.68990 -0.00001 0.00000 0.00910 0.00910 7.69900 R5 2.54490 -0.00002 0.00000 -0.00007 -0.00007 2.54483 R6 2.75769 0.00001 0.00000 0.00000 0.00000 2.75769 R7 2.05733 0.00000 0.00000 0.00002 0.00002 2.05735 R8 2.78489 -0.00001 0.00000 -0.00001 -0.00001 2.78488 R9 2.06167 0.00000 0.00000 0.00001 0.00001 2.06168 R10 2.81066 0.00000 0.00000 0.00001 0.00001 2.81067 R11 2.53743 -0.00001 0.00000 0.00001 0.00001 2.53744 R12 2.54518 0.00000 0.00000 -0.00006 -0.00006 2.54512 R13 2.05909 0.00000 0.00000 0.00002 0.00002 2.05911 R14 2.78465 0.00001 0.00000 0.00000 0.00000 2.78465 R15 2.05718 0.00000 0.00000 0.00001 0.00001 2.05720 R16 2.53726 0.00000 0.00000 0.00001 0.00001 2.53728 R17 2.04269 0.00000 0.00000 -0.00002 -0.00002 2.04267 R18 2.04035 0.00000 0.00000 0.00001 0.00001 2.04037 R19 2.04299 0.00000 0.00000 -0.00001 -0.00001 2.04298 R20 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 A1 2.40348 -0.00001 0.00000 -0.00002 -0.00004 2.40344 A2 1.61936 0.00000 0.00000 -0.00132 -0.00132 1.61804 A3 1.14038 -0.00001 0.00000 -0.00408 -0.00408 1.13630 A4 2.10569 0.00000 0.00000 0.00004 0.00004 2.10573 A5 2.12965 0.00000 0.00000 -0.00001 -0.00001 2.12964 A6 2.04784 0.00000 0.00000 -0.00003 -0.00003 2.04781 A7 2.32854 0.00000 0.00000 -0.00072 -0.00072 2.32782 A8 1.38140 0.00000 0.00000 0.00077 0.00077 1.38217 A9 1.01547 -0.00001 0.00000 -0.00041 -0.00041 1.01506 A10 2.12602 0.00000 0.00000 0.00001 0.00001 2.12603 A11 2.12553 0.00001 0.00000 0.00011 0.00011 2.12564 A12 2.03155 -0.00001 0.00000 -0.00012 -0.00012 2.03142 A13 1.99488 0.00001 0.00000 0.00003 0.00003 1.99491 A14 1.65516 0.00000 0.00000 0.00276 0.00276 1.65793 A15 1.09810 0.00000 0.00000 -0.00304 -0.00304 1.09507 A16 2.03822 0.00001 0.00000 0.00008 0.00008 2.03830 A17 2.10262 -0.00001 0.00000 -0.00005 -0.00005 2.10257 A18 2.14218 0.00001 0.00000 -0.00003 -0.00002 2.14216 A19 2.12438 0.00000 0.00000 -0.00001 -0.00001 2.12437 A20 2.12661 0.00000 0.00000 0.00005 0.00005 2.12666 A21 2.03213 0.00000 0.00000 -0.00004 -0.00004 2.03209 A22 2.10577 0.00000 0.00000 0.00000 0.00000 2.10578 A23 2.04723 0.00000 0.00000 -0.00002 -0.00002 2.04721 A24 2.13018 0.00000 0.00000 0.00002 0.00002 2.13019 A25 2.03729 -0.00001 0.00000 0.00006 0.00006 2.03735 A26 2.14105 0.00000 0.00000 0.00001 0.00001 2.14105 A27 2.10464 0.00000 0.00000 -0.00006 -0.00006 2.10457 A28 2.15895 0.00000 0.00000 0.00004 0.00004 2.15899 A29 2.15414 0.00000 0.00000 -0.00001 -0.00001 2.15413 A30 1.97008 0.00000 0.00000 -0.00003 -0.00003 1.97005 A31 2.15206 0.00000 0.00000 0.00001 0.00001 2.15207 A32 2.16004 0.00000 0.00000 0.00004 0.00004 2.16008 A33 1.97102 0.00000 0.00000 -0.00006 -0.00006 1.97096 D1 1.80517 0.00001 0.00000 0.00828 0.00828 1.81345 D2 -1.45238 -0.00001 0.00000 -0.00892 -0.00893 -1.46130 D3 1.42170 0.00001 0.00000 0.00562 0.00562 1.42732 D4 -0.74051 0.00000 0.00000 0.00511 0.00512 -0.73539 D5 -3.02114 0.00001 0.00000 0.00572 0.00572 -3.01542 D6 -0.00982 0.00001 0.00000 0.00582 0.00581 -0.00401 D7 -2.14434 0.00000 0.00000 0.00409 0.00408 -2.14026 D8 1.96601 0.00000 0.00000 0.00491 0.00491 1.97092 D9 -1.84220 0.00000 0.00000 -0.00046 -0.00046 -1.84265 D10 0.01440 0.00000 0.00000 0.00017 0.00017 0.01457 D11 3.14106 0.00000 0.00000 0.00032 0.00032 3.14138 D12 1.30194 0.00000 0.00000 -0.00053 -0.00052 1.30142 D13 -3.12464 0.00000 0.00000 0.00010 0.00010 -3.12455 D14 0.00202 0.00000 0.00000 0.00025 0.00025 0.00227 D15 0.07711 0.00000 0.00000 -0.00041 -0.00041 0.07669 D16 -3.06516 0.00000 0.00000 -0.00049 -0.00049 -3.06565 D17 -3.06692 0.00000 0.00000 -0.00035 -0.00035 -3.06727 D18 0.07400 0.00000 0.00000 -0.00043 -0.00042 0.07358 D19 0.26253 0.00000 0.00000 -0.00337 -0.00337 0.25916 D20 2.17116 0.00000 0.00000 0.00029 0.00029 2.17145 D21 -0.98892 0.00000 0.00000 0.00026 0.00026 -0.98866 D22 -2.09012 -0.00001 0.00000 -0.00302 -0.00302 -2.09313 D23 -0.18148 0.00000 0.00000 0.00064 0.00064 -0.18084 D24 2.94162 0.00000 0.00000 0.00061 0.00061 2.94223 D25 1.06565 -0.00001 0.00000 -0.00316 -0.00316 1.06249 D26 2.97428 0.00000 0.00000 0.00050 0.00050 2.97478 D27 -0.18580 0.00000 0.00000 0.00047 0.00047 -0.18534 D28 2.35484 0.00001 0.00000 0.00064 0.00064 2.35547 D29 -0.76455 0.00001 0.00000 0.00040 0.00040 -0.76415 D30 0.25435 0.00000 0.00000 -0.00118 -0.00118 0.25317 D31 -2.86503 0.00000 0.00000 -0.00142 -0.00142 -2.86645 D32 -2.86830 0.00000 0.00000 -0.00115 -0.00115 -2.86945 D33 0.29551 0.00000 0.00000 -0.00139 -0.00139 0.29412 D34 -1.79116 -0.00001 0.00000 0.00111 0.00112 -1.79005 D35 1.36432 -0.00001 0.00000 0.00142 0.00143 1.36574 D36 0.01723 0.00000 0.00000 -0.00029 -0.00029 0.01694 D37 -3.11048 0.00000 0.00000 0.00002 0.00002 -3.11046 D38 3.13920 0.00000 0.00000 -0.00032 -0.00032 3.13887 D39 0.01149 0.00000 0.00000 -0.00001 -0.00001 0.01147 D40 3.13887 0.00000 0.00000 -0.00012 -0.00012 3.13875 D41 -0.00202 0.00000 0.00000 -0.00004 -0.00004 -0.00206 D42 0.01086 0.00000 0.00000 -0.00020 -0.00020 0.01065 D43 -3.13003 0.00000 0.00000 -0.00012 -0.00012 -3.13015 D44 -0.17794 0.00000 0.00000 0.00100 0.00100 -0.17694 D45 2.94194 0.00000 0.00000 0.00123 0.00123 2.94316 D46 2.97655 0.00000 0.00000 0.00092 0.00092 2.97747 D47 -0.18676 0.00000 0.00000 0.00115 0.00115 -0.18561 D48 0.00949 0.00000 0.00000 -0.00011 -0.00011 0.00938 D49 -3.13884 0.00000 0.00000 0.00006 0.00006 -3.13878 D50 -3.10906 0.00000 0.00000 -0.00036 -0.00036 -3.10942 D51 0.02580 0.00000 0.00000 -0.00019 -0.00019 0.02561 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.015353 0.001800 NO RMS Displacement 0.002417 0.001200 NO Predicted change in Energy=-1.442051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.661246 -0.772106 0.647333 2 8 0 -2.583202 -0.005141 1.824336 3 8 0 -2.590276 -2.128800 0.282896 4 6 0 1.422264 2.129981 0.265578 5 6 0 0.922730 1.155088 1.048881 6 6 0 1.012505 -0.266786 0.672058 7 6 0 2.084726 0.540967 -1.461763 8 6 0 2.061006 1.808270 -1.006462 9 1 0 1.371665 3.180196 0.548001 10 1 0 0.441738 1.374430 2.003242 11 1 0 2.554453 0.281690 -2.410149 12 1 0 2.510030 2.630057 -1.561565 13 6 0 1.463096 -0.565860 -0.713478 14 6 0 1.299088 -1.769666 -1.285066 15 1 0 0.824236 -2.607227 -0.793717 16 6 0 0.717220 -1.227174 1.562819 17 1 0 0.391339 -1.020305 2.572662 18 1 0 0.791475 -2.284550 1.352713 19 1 0 1.623625 -2.000704 -2.288600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407005 0.000000 3 O 1.406581 2.624122 0.000000 4 C 5.024231 4.799191 5.851324 0.000000 5 C 4.089034 3.773463 4.869484 1.346668 0.000000 6 C 3.708423 3.784880 4.074135 2.465283 1.473696 7 C 5.356929 5.734652 5.659252 2.438755 2.833851 8 C 5.629657 5.733284 6.228756 1.459307 2.438597 9 H 5.647559 5.236065 6.629683 1.088703 2.133890 10 H 4.009316 3.329488 4.942198 2.133486 1.090994 11 H 6.136953 6.663981 6.287384 3.443479 3.923039 12 H 6.572369 6.659550 7.215392 2.184437 3.392564 13 C 4.347935 4.809100 4.457059 2.868410 2.521819 14 C 4.518134 5.277699 4.208876 4.198442 3.760737 15 H 4.194387 5.023514 3.612047 4.890898 4.190452 16 C 3.529764 3.529099 3.659326 3.667480 2.445718 17 H 3.617564 3.230858 3.919416 4.038533 2.708620 18 H 3.834883 4.099583 3.550353 4.589972 3.455525 19 H 5.337534 6.212561 4.938215 4.860754 4.646403 6 7 8 9 10 6 C 0.000000 7 C 2.520975 0.000000 8 C 2.867515 1.346817 0.000000 9 H 3.467862 3.393101 2.184887 0.000000 10 H 2.188929 3.924325 3.445078 2.498656 0.000000 11 H 3.489761 1.089635 2.131730 4.307085 5.013548 12 H 3.952639 2.134277 1.088621 2.459431 4.308397 13 C 1.487343 1.473574 2.465731 3.953811 3.491198 14 C 2.484172 2.446931 3.668755 5.278876 4.629617 15 H 2.767961 3.456335 4.590368 5.966084 4.880868 16 C 1.342756 3.760916 4.197723 4.569798 2.652961 17 H 2.136805 4.645613 4.857855 4.764924 2.462018 18 H 2.140915 4.192531 4.891686 5.554064 3.732778 19 H 3.485031 2.712262 4.042705 5.911981 5.586438 11 12 13 14 15 11 H 0.000000 12 H 2.497378 0.000000 13 C 2.188171 3.468315 0.000000 14 C 2.655148 4.571695 1.342669 0.000000 15 H 3.735284 5.555235 2.140505 1.080934 0.000000 16 C 4.629964 5.277705 2.484994 2.956910 2.732995 17 H 5.585934 5.908116 3.486245 4.033313 3.746763 18 H 4.883934 5.966558 2.770220 2.735079 2.170796 19 H 2.467901 4.770560 2.136716 1.079715 1.800436 16 17 18 19 16 C 0.000000 17 H 1.081100 0.000000 18 H 1.080603 1.801860 0.000000 19 H 4.031544 5.109950 3.745959 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 16 0 2.583673 -0.203454 -0.624511 2 8 0 2.597076 -1.428728 0.067001 3 8 0 2.914911 1.139397 -0.368580 4 6 0 -2.186120 -1.721809 -0.192567 5 6 0 -1.140384 -1.381973 0.584906 6 6 0 -0.805072 0.025623 0.864225 7 6 0 -2.710918 0.609571 -0.679171 8 6 0 -3.021557 -0.694745 -0.806376 9 1 0 -2.446221 -2.760676 -0.388468 10 1 0 -0.503810 -2.134240 1.053025 11 1 0 -3.320857 1.390548 -1.132332 12 1 0 -3.894543 -1.028949 -1.364318 13 6 0 -1.520212 1.056303 0.065187 14 6 0 -1.105795 2.331172 -0.010486 15 1 0 -0.224309 2.706029 0.490397 16 6 0 0.090534 0.336406 1.815170 17 1 0 0.613706 -0.404949 2.402930 18 1 0 0.355287 1.349314 2.082800 19 1 0 -1.616782 3.089546 -0.584546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5138817 0.5555370 0.4807217 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 320.9477494874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000407 -0.000044 0.000028 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) = -0.141203556710E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9996 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 16 0.000010207 -0.000004198 0.000003597 2 8 0.000008398 -0.000024100 -0.000028335 3 8 0.000003578 0.000031801 0.000025382 4 6 0.000003967 0.000029045 0.000011558 5 6 -0.000019075 -0.000026976 0.000010561 6 6 -0.000003880 -0.000008237 -0.000016092 7 6 0.000011858 -0.000025973 -0.000014796 8 6 0.000002050 0.000030894 0.000005183 9 1 -0.000001711 0.000001067 0.000000093 10 1 -0.000003086 0.000000855 -0.000005370 11 1 0.000000891 -0.000000645 -0.000000092 12 1 0.000000312 0.000000790 0.000000605 13 6 -0.000006136 -0.000015104 0.000002763 14 6 -0.000007109 -0.000001576 -0.000003949 15 1 -0.000000230 0.000000303 -0.000000178 16 6 0.000000210 0.000011360 0.000009853 17 1 0.000004183 0.000000384 0.000000742 18 1 -0.000004223 0.000000171 -0.000001758 19 1 -0.000000200 0.000000141 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031801 RMS 0.000012189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041918 RMS 0.000008332 Search for a saddle point. Step number 66 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00027 0.00024 0.00039 0.00053 0.00158 Eigenvalues --- 0.00186 0.00519 0.00782 0.00907 0.01281 Eigenvalues --- 0.01651 0.01822 0.01853 0.01931 0.02127 Eigenvalues --- 0.02443 0.02633 0.03224 0.04265 0.04681 Eigenvalues --- 0.07730 0.08580 0.08654 0.10093 0.10779 Eigenvalues --- 0.10969 0.11136 0.11317 0.11561 0.11901 Eigenvalues --- 0.13873 0.14867 0.18044 0.26017 0.26778 Eigenvalues --- 0.26998 0.27037 0.27442 0.27789 0.27926 Eigenvalues --- 0.28416 0.32747 0.35953 0.39260 0.41895 Eigenvalues --- 0.46567 0.51395 0.53015 0.63814 0.76275 Eigenvalues --- 0.78241 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D35 1 -0.63499 0.34636 -0.24669 -0.24655 0.23479 D34 A13 A9 A14 A8 1 0.23460 -0.19935 -0.17340 0.16724 0.14598 RFO step: Lambda0=2.383732755D-08 Lambda=-2.03716660D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00280953 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65885 -0.00004 0.00000 -0.00004 -0.00004 2.65882 R2 2.65805 -0.00003 0.00000 -0.00005 -0.00005 2.65801 R3 7.13081 -0.00001 0.00000 0.00113 0.00113 7.13194 R4 7.69900 -0.00001 0.00000 -0.00725 -0.00725 7.69175 R5 2.54483 0.00002 0.00000 0.00004 0.00004 2.54487 R6 2.75769 0.00001 0.00000 0.00000 0.00000 2.75769 R7 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R8 2.78488 0.00000 0.00000 -0.00001 -0.00001 2.78487 R9 2.06168 0.00000 0.00000 -0.00001 -0.00001 2.06167 R10 2.81067 0.00000 0.00000 0.00000 0.00000 2.81067 R11 2.53744 0.00000 0.00000 0.00000 0.00000 2.53744 R12 2.54512 0.00004 0.00000 0.00004 0.00004 2.54516 R13 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 R14 2.78465 0.00002 0.00000 -0.00001 -0.00001 2.78464 R15 2.05720 0.00000 0.00000 0.00000 0.00000 2.05720 R16 2.53728 0.00000 0.00000 0.00000 0.00000 2.53727 R17 2.04267 0.00000 0.00000 0.00002 0.00002 2.04268 R18 2.04037 0.00000 0.00000 0.00000 0.00000 2.04036 R19 2.04298 0.00000 0.00000 -0.00003 -0.00003 2.04296 R20 2.04204 0.00000 0.00000 0.00002 0.00002 2.04207 A1 2.40344 -0.00002 0.00000 0.00006 0.00006 2.40350 A2 1.61804 0.00001 0.00000 0.00056 0.00055 1.61860 A3 1.13630 0.00000 0.00000 0.00175 0.00174 1.13804 A4 2.10573 -0.00001 0.00000 -0.00001 -0.00002 2.10572 A5 2.12964 0.00001 0.00000 -0.00001 -0.00001 2.12964 A6 2.04781 0.00001 0.00000 0.00002 0.00002 2.04783 A7 2.32782 0.00000 0.00000 -0.00238 -0.00239 2.32544 A8 1.38217 -0.00001 0.00000 -0.00012 -0.00013 1.38204 A9 1.01506 0.00000 0.00000 0.00232 0.00233 1.01739 A10 2.12603 0.00001 0.00000 -0.00003 -0.00003 2.12601 A11 2.12564 0.00000 0.00000 -0.00001 -0.00001 2.12563 A12 2.03142 -0.00001 0.00000 0.00004 0.00004 2.03146 A13 1.99491 0.00000 0.00000 0.00218 0.00217 1.99708 A14 1.65793 0.00000 0.00000 -0.00068 -0.00068 1.65725 A15 1.09507 0.00000 0.00000 -0.00140 -0.00140 1.09366 A16 2.03830 0.00001 0.00000 0.00001 0.00001 2.03832 A17 2.10257 -0.00002 0.00000 0.00000 0.00000 2.10257 A18 2.14216 0.00001 0.00000 -0.00001 -0.00001 2.14215 A19 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A20 2.12666 0.00000 0.00000 -0.00002 -0.00002 2.12664 A21 2.03209 0.00000 0.00000 0.00002 0.00002 2.03211 A22 2.10578 0.00000 0.00000 0.00001 0.00001 2.10579 A23 2.04721 0.00000 0.00000 0.00001 0.00001 2.04722 A24 2.13019 0.00000 0.00000 -0.00002 -0.00002 2.13018 A25 2.03735 -0.00001 0.00000 -0.00003 -0.00003 2.03732 A26 2.14105 0.00000 0.00000 -0.00001 -0.00001 2.14104 A27 2.10457 0.00000 0.00000 0.00004 0.00004 2.10461 A28 2.15899 0.00000 0.00000 -0.00001 -0.00001 2.15898 A29 2.15413 0.00000 0.00000 0.00000 0.00000 2.15413 A30 1.97005 0.00000 0.00000 0.00001 0.00001 1.97006 A31 2.15207 0.00000 0.00000 0.00002 0.00002 2.15209 A32 2.16008 0.00000 0.00000 -0.00001 -0.00001 2.16007 A33 1.97096 0.00000 0.00000 -0.00001 -0.00001 1.97095 D1 1.81345 0.00001 0.00000 -0.00391 -0.00391 1.80953 D2 -1.46130 0.00000 0.00000 0.00078 0.00078 -1.46052 D3 1.42732 0.00000 0.00000 0.00513 0.00513 1.43244 D4 -0.73539 -0.00001 0.00000 0.00626 0.00626 -0.72914 D5 -3.01542 0.00000 0.00000 0.00790 0.00790 -3.00752 D6 -0.00401 0.00001 0.00000 0.00627 0.00627 0.00226 D7 -2.14026 0.00001 0.00000 0.00581 0.00581 -2.13445 D8 1.97092 0.00000 0.00000 0.00509 0.00509 1.97601 D9 -1.84265 0.00000 0.00000 0.00242 0.00242 -1.84023 D10 0.01457 0.00000 0.00000 -0.00002 -0.00002 0.01454 D11 3.14138 0.00000 0.00000 0.00002 0.00002 3.14140 D12 1.30142 0.00000 0.00000 0.00238 0.00238 1.30380 D13 -3.12455 0.00000 0.00000 -0.00006 -0.00006 -3.12460 D14 0.00227 0.00000 0.00000 -0.00002 -0.00002 0.00225 D15 0.07669 0.00000 0.00000 0.00014 0.00014 0.07683 D16 -3.06565 0.00000 0.00000 0.00014 0.00014 -3.06550 D17 -3.06727 0.00000 0.00000 0.00017 0.00018 -3.06709 D18 0.07358 0.00000 0.00000 0.00018 0.00018 0.07375 D19 0.25916 -0.00001 0.00000 -0.00388 -0.00389 0.25527 D20 2.17145 0.00000 0.00000 -0.00324 -0.00324 2.16821 D21 -0.98866 0.00000 0.00000 -0.00323 -0.00323 -0.99189 D22 -2.09313 -0.00001 0.00000 -0.00086 -0.00087 -2.09400 D23 -0.18084 0.00000 0.00000 -0.00022 -0.00022 -0.18106 D24 2.94223 0.00000 0.00000 -0.00021 -0.00021 2.94202 D25 1.06249 -0.00001 0.00000 -0.00090 -0.00090 1.06158 D26 2.97478 0.00000 0.00000 -0.00026 -0.00026 2.97452 D27 -0.18534 0.00000 0.00000 -0.00025 -0.00025 -0.18558 D28 2.35547 0.00000 0.00000 0.00250 0.00250 2.35797 D29 -0.76415 0.00001 0.00000 0.00253 0.00253 -0.76162 D30 0.25317 0.00000 0.00000 0.00034 0.00034 0.25351 D31 -2.86645 0.00000 0.00000 0.00037 0.00037 -2.86608 D32 -2.86945 0.00000 0.00000 0.00033 0.00033 -2.86912 D33 0.29412 0.00000 0.00000 0.00036 0.00036 0.29448 D34 -1.79005 -0.00001 0.00000 -0.00208 -0.00208 -1.79213 D35 1.36574 -0.00001 0.00000 -0.00208 -0.00207 1.36367 D36 0.01694 0.00000 0.00000 -0.00010 -0.00010 0.01684 D37 -3.11046 0.00000 0.00000 -0.00009 -0.00009 -3.11055 D38 3.13887 0.00000 0.00000 -0.00008 -0.00008 3.13879 D39 0.01147 0.00000 0.00000 -0.00007 -0.00008 0.01140 D40 3.13875 0.00000 0.00000 0.00002 0.00002 3.13877 D41 -0.00206 0.00000 0.00000 0.00001 0.00001 -0.00205 D42 0.01065 0.00000 0.00000 0.00000 0.00000 0.01065 D43 -3.13015 0.00000 0.00000 -0.00001 0.00000 -3.13016 D44 -0.17694 0.00000 0.00000 -0.00024 -0.00024 -0.17718 D45 2.94316 0.00000 0.00000 -0.00027 -0.00027 2.94290 D46 2.97747 0.00000 0.00000 -0.00025 -0.00025 2.97722 D47 -0.18561 0.00000 0.00000 -0.00028 -0.00028 -0.18589 D48 0.00938 0.00000 0.00000 -0.00001 -0.00001 0.00936 D49 -3.13878 0.00000 0.00000 0.00004 0.00004 -3.13874 D50 -3.10942 0.00000 0.00000 0.00002 0.00002 -3.10940 D51 0.02561 0.00000 0.00000 0.00007 0.00007 0.02568 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.014345 0.001800 NO RMS Displacement 0.002810 0.001200 NO Predicted change in Energy=-8.947578D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.659551 -0.774976 0.643768 2 8 0 -2.585892 -0.001473 1.816745 3 8 0 -2.583735 -2.133332 0.286666 4 6 0 1.423263 2.130092 0.266433 5 6 0 0.923715 1.155281 1.049865 6 6 0 1.012573 -0.266547 0.672678 7 6 0 2.083783 0.541056 -1.461672 8 6 0 2.061091 1.808285 -1.006044 9 1 0 1.373307 3.180278 0.549069 10 1 0 0.443387 1.374687 2.004536 11 1 0 2.552830 0.281721 -2.410373 12 1 0 2.510309 2.629922 -1.561212 13 6 0 1.461895 -0.565549 -0.713283 14 6 0 1.296516 -1.769057 -1.285100 15 1 0 0.821383 -2.606394 -0.793622 16 6 0 0.717595 -1.226989 1.563482 17 1 0 0.392706 -1.020213 2.573649 18 1 0 0.791150 -2.284365 1.353065 19 1 0 1.620146 -2.000065 -2.288931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406985 0.000000 3 O 1.406556 2.624113 0.000000 4 C 5.025054 4.797953 5.850917 0.000000 5 C 4.090306 3.774059 4.868230 1.346688 0.000000 6 C 3.707267 3.785248 4.070298 2.465274 1.473690 7 C 5.353880 5.731336 5.656392 2.438784 2.833875 8 C 5.628461 5.730428 6.227508 1.459309 2.438606 9 H 5.649508 5.235055 6.630346 1.088701 2.133902 10 H 4.012600 3.332508 4.941735 2.133494 1.090986 11 H 6.132969 6.659969 6.284172 3.443499 3.923056 12 H 6.571355 6.656282 7.214744 2.184441 3.392575 13 C 4.344164 4.806642 4.452524 2.868417 2.521822 14 C 4.512116 5.274361 4.202320 4.198414 3.760691 15 H 4.187730 5.020872 3.603559 4.890836 4.190360 16 C 3.529207 3.532571 3.653833 3.667464 2.445711 17 H 3.619510 3.237713 3.915166 4.038529 2.708628 18 H 3.832583 4.102561 3.542580 4.589963 3.455527 19 H 5.330795 6.208196 4.931945 4.860745 4.646373 6 7 8 9 10 6 C 0.000000 7 C 2.520945 0.000000 8 C 2.867477 1.346841 0.000000 9 H 3.467854 3.393132 2.184900 0.000000 10 H 2.188942 3.924339 3.445078 2.498659 0.000000 11 H 3.489727 1.089630 2.131747 4.307110 5.013556 12 H 3.952595 2.134290 1.088621 2.459461 4.308403 13 C 1.487340 1.473568 2.465731 3.953808 3.491191 14 C 2.484161 2.446955 3.668763 5.278824 4.629542 15 H 2.767937 3.456355 4.590359 5.965988 4.880735 16 C 1.342756 3.760852 4.197658 4.569791 2.653005 17 H 2.136806 4.645548 4.857789 4.764937 2.462114 18 H 2.140921 4.192451 4.891617 5.554064 3.732829 19 H 3.485019 2.712307 4.042741 5.911947 5.586374 11 12 13 14 15 11 H 0.000000 12 H 2.497384 0.000000 13 C 2.188177 3.468311 0.000000 14 C 2.655232 4.571712 1.342668 0.000000 15 H 3.735373 5.555238 2.140505 1.080942 0.000000 16 C 4.629884 5.277622 2.484984 2.956925 2.733033 17 H 5.585843 5.908028 3.486231 4.033309 3.746765 18 H 4.883828 5.966466 2.770202 2.735114 2.170917 19 H 2.468035 4.770612 2.136714 1.079712 1.800447 16 17 18 19 16 C 0.000000 17 H 1.081085 0.000000 18 H 1.080615 1.801850 0.000000 19 H 4.031542 5.109932 3.745957 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 16 0 2.582422 -0.203359 -0.624953 2 8 0 2.594322 -1.432570 0.059523 3 8 0 2.914009 1.137826 -0.360994 4 6 0 -2.188460 -1.720320 -0.190576 5 6 0 -1.142361 -1.381507 0.586889 6 6 0 -0.804634 0.025797 0.864736 7 6 0 -2.708798 0.611495 -0.680023 8 6 0 -3.021835 -0.692413 -0.805778 9 1 0 -2.450334 -2.758931 -0.385452 10 1 0 -0.507294 -2.134403 1.056024 11 1 0 -3.317185 1.393069 -1.134226 12 1 0 -3.895315 -1.025631 -1.363537 13 6 0 -1.517437 1.056852 0.064099 14 6 0 -1.100389 2.330768 -0.013155 15 1 0 -0.218285 2.704485 0.487507 16 6 0 0.091026 0.336060 1.815800 17 1 0 0.612466 -0.405528 2.404776 18 1 0 0.357540 1.348810 2.082327 19 1 0 -1.609669 3.089422 -0.588357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5139454 0.5559915 0.4810564 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 320.9782215189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000165 -0.000012 0.000424 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) = -0.141205136894E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 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 16 0.000009871 0.000021597 0.000003579 2 8 0.000006968 -0.000021350 -0.000018439 3 8 0.000005029 0.000002065 0.000015204 4 6 -0.000004073 0.000010226 0.000020732 5 6 -0.000005727 -0.000005898 -0.000006160 6 6 -0.000009066 -0.000011284 -0.000009136 7 6 0.000013022 0.000001174 -0.000004396 8 6 0.000002244 0.000006431 -0.000002057 9 1 -0.000000744 0.000000958 -0.000000016 10 1 -0.000003768 0.000001064 -0.000006762 11 1 -0.000000108 -0.000000884 -0.000000322 12 1 -0.000000562 0.000000817 0.000000752 13 6 -0.000007516 -0.000015173 0.000001606 14 6 -0.000005920 0.000000334 -0.000003761 15 1 -0.000001061 -0.000000281 -0.000000378 16 6 0.000002391 0.000009981 0.000009787 17 1 0.000004092 0.000000042 0.000000782 18 1 -0.000004607 0.000000330 -0.000001361 19 1 -0.000000465 -0.000000148 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021597 RMS 0.000007857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026764 RMS 0.000005635 Search for a saddle point. Step number 67 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00029 0.00020 0.00043 0.00056 0.00150 Eigenvalues --- 0.00185 0.00388 0.00774 0.00905 0.01277 Eigenvalues --- 0.01650 0.01822 0.01853 0.01931 0.02127 Eigenvalues --- 0.02443 0.02633 0.03224 0.04265 0.04682 Eigenvalues --- 0.07732 0.08580 0.08654 0.10098 0.10777 Eigenvalues --- 0.10963 0.11136 0.11317 0.11561 0.11893 Eigenvalues --- 0.13861 0.14864 0.18044 0.26016 0.26778 Eigenvalues --- 0.26998 0.27037 0.27441 0.27789 0.27926 Eigenvalues --- 0.28415 0.32747 0.35952 0.39260 0.41892 Eigenvalues --- 0.46562 0.51384 0.53013 0.63802 0.76273 Eigenvalues --- 0.78238 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D34 1 -0.55981 0.42694 -0.24412 -0.24370 0.24116 D35 A13 A14 A9 D29 1 0.24096 -0.20513 0.17379 -0.16989 -0.16189 RFO step: Lambda0=3.622180276D-08 Lambda=-3.73788470D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00389740 RMS(Int)= 0.00001525 Iteration 2 RMS(Cart)= 0.00001570 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65882 -0.00003 0.00000 -0.00010 -0.00009 2.65873 R2 2.65801 0.00000 0.00000 0.00004 0.00004 2.65805 R3 7.13194 -0.00001 0.00000 -0.01880 -0.01880 7.11314 R4 7.69175 -0.00001 0.00000 -0.00449 -0.00449 7.68726 R5 2.54487 -0.00001 0.00000 0.00001 0.00001 2.54488 R6 2.75769 0.00001 0.00000 0.00001 0.00001 2.75770 R7 2.05735 0.00000 0.00000 -0.00001 -0.00001 2.05734 R8 2.78487 0.00000 0.00000 0.00003 0.00002 2.78489 R9 2.06167 0.00000 0.00000 0.00003 0.00003 2.06170 R10 2.81067 0.00000 0.00000 0.00002 0.00002 2.81068 R11 2.53744 0.00000 0.00000 -0.00001 -0.00001 2.53743 R12 2.54516 0.00001 0.00000 -0.00001 -0.00001 2.54515 R13 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05909 R14 2.78464 0.00002 0.00000 0.00001 0.00002 2.78466 R15 2.05720 0.00000 0.00000 0.00000 0.00000 2.05720 R16 2.53727 0.00000 0.00000 -0.00001 -0.00001 2.53726 R17 2.04268 0.00000 0.00000 -0.00001 -0.00001 2.04268 R18 2.04036 0.00000 0.00000 -0.00001 -0.00001 2.04036 R19 2.04296 0.00000 0.00000 -0.00001 -0.00001 2.04294 R20 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 A1 2.40350 -0.00002 0.00000 -0.00013 -0.00013 2.40337 A2 1.61860 0.00000 0.00000 0.00266 0.00265 1.62125 A3 1.13804 0.00000 0.00000 -0.00069 -0.00070 1.13734 A4 2.10572 -0.00001 0.00000 -0.00006 -0.00006 2.10566 A5 2.12964 0.00000 0.00000 0.00001 0.00002 2.12965 A6 2.04783 0.00000 0.00000 0.00004 0.00005 2.04788 A7 2.32544 0.00000 0.00000 -0.00346 -0.00346 2.32197 A8 1.38204 -0.00001 0.00000 0.00385 0.00384 1.38588 A9 1.01739 0.00000 0.00000 -0.00123 -0.00122 1.01617 A10 2.12601 0.00001 0.00000 0.00001 0.00002 2.12603 A11 2.12563 0.00000 0.00000 -0.00015 -0.00016 2.12547 A12 2.03146 -0.00001 0.00000 0.00014 0.00014 2.03160 A13 1.99708 0.00000 0.00000 -0.00200 -0.00201 1.99508 A14 1.65725 0.00000 0.00000 0.00333 0.00334 1.66059 A15 1.09366 0.00000 0.00000 -0.00150 -0.00150 1.09216 A16 2.03832 0.00000 0.00000 -0.00012 -0.00012 2.03819 A17 2.10257 -0.00001 0.00000 0.00010 0.00010 2.10267 A18 2.14215 0.00001 0.00000 0.00002 0.00002 2.14217 A19 2.12437 0.00000 0.00000 0.00001 0.00001 2.12438 A20 2.12664 0.00000 0.00000 -0.00003 -0.00003 2.12661 A21 2.03211 0.00000 0.00000 0.00002 0.00002 2.03213 A22 2.10579 0.00000 0.00000 0.00000 0.00000 2.10579 A23 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 A24 2.13018 0.00000 0.00000 -0.00001 -0.00001 2.13017 A25 2.03732 -0.00001 0.00000 -0.00007 -0.00007 2.03725 A26 2.14104 0.00000 0.00000 -0.00001 -0.00001 2.14103 A27 2.10461 0.00000 0.00000 0.00008 0.00008 2.10470 A28 2.15898 0.00000 0.00000 -0.00002 -0.00002 2.15896 A29 2.15413 0.00000 0.00000 -0.00001 -0.00001 2.15412 A30 1.97006 0.00000 0.00000 0.00004 0.00004 1.97010 A31 2.15209 0.00000 0.00000 -0.00001 -0.00001 2.15208 A32 2.16007 0.00000 0.00000 0.00000 0.00000 2.16007 A33 1.97095 0.00000 0.00000 0.00001 0.00001 1.97095 D1 1.80953 0.00001 0.00000 -0.00155 -0.00155 1.80798 D2 -1.46052 0.00000 0.00000 0.00016 0.00015 -1.46037 D3 1.43244 0.00000 0.00000 0.00984 0.00983 1.44227 D4 -0.72914 -0.00001 0.00000 0.00734 0.00734 -0.72179 D5 -3.00752 0.00000 0.00000 0.00994 0.00995 -2.99758 D6 0.00226 0.00001 0.00000 0.00964 0.00963 0.01189 D7 -2.13445 0.00001 0.00000 0.00859 0.00859 -2.12586 D8 1.97601 0.00000 0.00000 0.01009 0.01008 1.98609 D9 -1.84023 0.00000 0.00000 -0.00315 -0.00314 -1.84337 D10 0.01454 0.00000 0.00000 0.00004 0.00003 0.01458 D11 3.14140 0.00000 0.00000 0.00005 0.00005 3.14145 D12 1.30380 0.00000 0.00000 -0.00322 -0.00321 1.30059 D13 -3.12460 0.00000 0.00000 -0.00004 -0.00004 -3.12464 D14 0.00225 0.00000 0.00000 -0.00002 -0.00002 0.00223 D15 0.07683 0.00000 0.00000 0.00044 0.00045 0.07728 D16 -3.06550 0.00000 0.00000 0.00039 0.00039 -3.06512 D17 -3.06709 0.00000 0.00000 0.00051 0.00052 -3.06658 D18 0.07375 0.00000 0.00000 0.00045 0.00046 0.07421 D19 0.25527 0.00000 0.00000 -0.00534 -0.00535 0.24993 D20 2.16821 0.00000 0.00000 -0.00249 -0.00249 2.16572 D21 -0.99189 0.00000 0.00000 -0.00264 -0.00264 -0.99453 D22 -2.09400 -0.00001 0.00000 -0.00373 -0.00373 -2.09773 D23 -0.18106 0.00000 0.00000 -0.00087 -0.00087 -0.18194 D24 2.94202 0.00000 0.00000 -0.00103 -0.00103 2.94100 D25 1.06158 -0.00001 0.00000 -0.00374 -0.00375 1.05784 D26 2.97452 0.00000 0.00000 -0.00089 -0.00089 2.97363 D27 -0.18558 0.00000 0.00000 -0.00104 -0.00104 -0.18662 D28 2.35797 0.00001 0.00000 0.00092 0.00092 2.35889 D29 -0.76162 0.00001 0.00000 0.00098 0.00098 -0.76064 D30 0.25351 0.00000 0.00000 0.00123 0.00123 0.25474 D31 -2.86608 0.00000 0.00000 0.00129 0.00129 -2.86479 D32 -2.86912 0.00000 0.00000 0.00138 0.00139 -2.86773 D33 0.29448 0.00000 0.00000 0.00144 0.00144 0.29592 D34 -1.79213 -0.00001 0.00000 0.00308 0.00308 -1.78904 D35 1.36367 -0.00001 0.00000 0.00315 0.00315 1.36682 D36 0.01684 0.00000 0.00000 -0.00013 -0.00014 0.01670 D37 -3.11055 0.00000 0.00000 -0.00006 -0.00007 -3.11062 D38 3.13879 0.00000 0.00000 -0.00030 -0.00030 3.13849 D39 0.01140 0.00000 0.00000 -0.00023 -0.00023 0.01117 D40 3.13877 0.00000 0.00000 -0.00008 -0.00008 3.13868 D41 -0.00205 0.00000 0.00000 -0.00002 -0.00002 -0.00207 D42 0.01065 0.00000 0.00000 -0.00001 -0.00001 0.01064 D43 -3.13016 0.00000 0.00000 0.00005 0.00005 -3.13011 D44 -0.17718 0.00000 0.00000 -0.00083 -0.00083 -0.17801 D45 2.94290 0.00000 0.00000 -0.00089 -0.00089 2.94201 D46 2.97722 0.00000 0.00000 -0.00077 -0.00077 2.97645 D47 -0.18589 0.00000 0.00000 -0.00083 -0.00083 -0.18672 D48 0.00936 0.00000 0.00000 -0.00004 -0.00004 0.00933 D49 -3.13874 0.00000 0.00000 0.00007 0.00007 -3.13868 D50 -3.10940 0.00000 0.00000 0.00003 0.00003 -3.10937 D51 0.02568 0.00000 0.00000 0.00013 0.00013 0.02581 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.023070 0.001800 NO RMS Displacement 0.003897 0.001200 NO Predicted change in Energy=-1.685111D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.657171 -0.772570 0.643120 2 8 0 -2.583499 0.010735 1.809517 3 8 0 -2.582993 -2.134087 0.297818 4 6 0 1.420766 2.129134 0.266897 5 6 0 0.921489 1.153610 1.049619 6 6 0 1.012244 -0.268057 0.672235 7 6 0 2.084152 0.541173 -1.461101 8 6 0 2.060157 1.808211 -1.005023 9 1 0 1.369372 3.179206 0.549680 10 1 0 0.439980 1.372460 2.003841 11 1 0 2.554305 0.282497 -2.409427 12 1 0 2.509389 2.630352 -1.559436 13 6 0 1.462181 -0.566094 -0.713746 14 6 0 1.297192 -1.769248 -1.286402 15 1 0 0.821992 -2.606955 -0.795627 16 6 0 0.718570 -1.229103 1.562808 17 1 0 0.393514 -1.023001 2.573050 18 1 0 0.793511 -2.286333 1.352125 19 1 0 1.621322 -1.999570 -2.290227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406939 0.000000 3 O 1.406579 2.624022 0.000000 4 C 5.019064 4.785544 5.848598 0.000000 5 C 4.084387 3.764113 4.863697 1.346693 0.000000 6 C 3.704050 3.781601 4.067921 2.465302 1.473700 7 C 5.351057 5.724096 5.659775 2.438787 2.833828 8 C 5.624055 5.719799 6.228800 1.459312 2.438570 9 H 5.642545 5.220305 6.626892 1.088695 2.133912 10 H 4.005629 3.321669 4.934040 2.133418 1.091002 11 H 6.131125 6.653598 6.289744 3.443499 3.923000 12 H 6.566923 6.644528 7.216760 2.184447 3.392545 13 C 4.341979 4.802823 4.454806 2.868384 2.521742 14 C 4.511476 5.273786 4.206982 4.198261 3.760485 15 H 4.188024 5.023589 3.607375 4.890606 4.190069 16 C 3.528438 3.535778 3.649590 3.667455 2.445784 17 H 3.618567 3.242561 3.907785 4.038509 2.708733 18 H 3.834238 4.109736 3.540554 4.589937 3.455589 19 H 5.330624 6.207233 4.938860 4.860587 4.646168 6 7 8 9 10 6 C 0.000000 7 C 2.520905 0.000000 8 C 2.867439 1.346837 0.000000 9 H 3.467878 3.393136 2.184928 0.000000 10 H 2.189054 3.924304 3.445013 2.498537 0.000000 11 H 3.489656 1.089623 2.131745 4.307122 5.013514 12 H 3.952540 2.134284 1.088622 2.459522 4.308328 13 C 1.487350 1.473576 2.465713 3.953748 3.491155 14 C 2.484155 2.447012 3.668720 5.278599 4.629346 15 H 2.767898 3.456387 4.590272 5.965663 4.880440 16 C 1.342749 3.760681 4.197486 4.569810 2.653347 17 H 2.136789 4.645350 4.857579 4.764963 2.462599 18 H 2.140919 4.192229 4.891404 5.554066 3.733160 19 H 3.485010 2.712385 4.042712 5.911706 5.586159 11 12 13 14 15 11 H 0.000000 12 H 2.497384 0.000000 13 C 2.188190 3.468300 0.000000 14 C 2.655405 4.571701 1.342660 0.000000 15 H 3.735531 5.555187 2.140482 1.080939 0.000000 16 C 4.629634 5.277389 2.485002 2.957120 2.733384 17 H 5.585555 5.907737 3.486236 4.033471 3.747064 18 H 4.883498 5.966173 2.770228 2.735488 2.171738 19 H 2.468298 4.770628 2.136697 1.079710 1.800465 16 17 18 19 16 C 0.000000 17 H 1.081077 0.000000 18 H 1.080620 1.801850 0.000000 19 H 4.031682 5.110055 3.746229 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 16 0 2.580064 -0.203759 -0.624773 2 8 0 2.587372 -1.435567 0.054984 3 8 0 2.916783 1.135122 -0.355548 4 6 0 -2.183573 -1.722025 -0.184725 5 6 0 -1.137904 -1.378555 0.591282 6 6 0 -0.803182 0.030323 0.864805 7 6 0 -2.708889 0.607163 -0.681319 8 6 0 -3.019429 -0.697757 -0.802633 9 1 0 -2.443196 -2.761786 -0.376429 10 1 0 -0.501034 -2.128763 1.062312 11 1 0 -3.319099 1.386061 -1.137654 12 1 0 -3.892622 -1.034502 -1.358724 13 6 0 -1.517867 1.057241 0.060519 14 6 0 -1.102692 2.331439 -0.021868 15 1 0 -0.220904 2.708341 0.476952 16 6 0 0.091292 0.345577 1.815335 17 1 0 0.613859 -0.392979 2.407102 18 1 0 0.355581 1.359755 2.078647 19 1 0 -1.613381 3.087130 -0.599709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5135551 0.5568132 0.4815385 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 321.0233476811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001445 -0.000051 -0.000142 Ang= 0.17 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) = -0.141207494352E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 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 16 0.000004069 -0.000025511 -0.000041895 2 8 0.000011106 0.000011796 0.000030447 3 8 0.000002452 0.000015498 0.000010781 4 6 -0.000005288 -0.000007534 0.000016360 5 6 -0.000002790 0.000008524 0.000006493 6 6 -0.000001423 0.000006490 -0.000011082 7 6 0.000010354 -0.000006689 -0.000007211 8 6 0.000002725 0.000013329 -0.000007097 9 1 0.000000944 0.000001445 0.000000834 10 1 -0.000011095 -0.000014929 -0.000005562 11 1 0.000000724 -0.000003109 -0.000000562 12 1 0.000000119 0.000001537 0.000000942 13 6 -0.000009140 -0.000015169 0.000003495 14 6 -0.000005164 -0.000000732 -0.000001957 15 1 0.000000774 -0.000000037 -0.000001265 16 6 0.000003517 0.000016711 0.000007612 17 1 0.000003469 -0.000000757 -0.000000084 18 1 -0.000004377 0.000000174 -0.000000677 19 1 -0.000000974 -0.000001039 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041895 RMS 0.000010424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029517 RMS 0.000006471 Search for a saddle point. Step number 68 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00028 0.00016 0.00046 0.00056 0.00134 Eigenvalues --- 0.00181 0.00314 0.00772 0.00904 0.01275 Eigenvalues --- 0.01650 0.01822 0.01854 0.01931 0.02127 Eigenvalues --- 0.02443 0.02633 0.03224 0.04263 0.04681 Eigenvalues --- 0.07740 0.08580 0.08654 0.10103 0.10776 Eigenvalues --- 0.10958 0.11136 0.11317 0.11561 0.11887 Eigenvalues --- 0.13853 0.14861 0.18043 0.26015 0.26777 Eigenvalues --- 0.26998 0.27037 0.27441 0.27789 0.27926 Eigenvalues --- 0.28415 0.32749 0.35950 0.39260 0.41895 Eigenvalues --- 0.46560 0.51379 0.53010 0.63795 0.76272 Eigenvalues --- 0.78237 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D34 1 -0.58508 0.38902 -0.24595 -0.24556 0.23665 D35 A13 A9 A14 D29 1 0.23625 -0.20232 -0.17540 0.16548 -0.15270 RFO step: Lambda0=1.993120939D-09 Lambda=-2.69079456D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00330279 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65873 0.00003 0.00000 0.00015 0.00015 2.65888 R2 2.65805 -0.00002 0.00000 -0.00001 -0.00001 2.65804 R3 7.11314 -0.00001 0.00000 -0.01310 -0.01310 7.10004 R4 7.68726 -0.00001 0.00000 -0.01431 -0.01431 7.67295 R5 2.54488 -0.00001 0.00000 -0.00002 -0.00002 2.54486 R6 2.75770 0.00001 0.00000 0.00006 0.00006 2.75776 R7 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 R8 2.78489 -0.00001 0.00000 -0.00002 -0.00002 2.78487 R9 2.06170 0.00000 0.00000 -0.00001 -0.00001 2.06169 R10 2.81068 0.00000 0.00000 -0.00001 -0.00001 2.81067 R11 2.53743 -0.00001 0.00000 -0.00003 -0.00003 2.53740 R12 2.54515 0.00002 0.00000 0.00000 0.00001 2.54516 R13 2.05909 0.00000 0.00000 -0.00002 -0.00002 2.05907 R14 2.78466 0.00001 0.00000 0.00001 0.00001 2.78467 R15 2.05720 0.00000 0.00000 0.00000 0.00000 2.05720 R16 2.53726 0.00000 0.00000 -0.00003 -0.00003 2.53723 R17 2.04268 0.00000 0.00000 0.00002 0.00002 2.04270 R18 2.04036 0.00000 0.00000 -0.00001 -0.00001 2.04035 R19 2.04294 0.00000 0.00000 -0.00002 -0.00002 2.04292 R20 2.04208 0.00000 0.00000 0.00002 0.00002 2.04210 A1 2.40337 -0.00002 0.00000 -0.00011 -0.00011 2.40326 A2 1.62125 0.00000 0.00000 0.00107 0.00107 1.62232 A3 1.13734 0.00000 0.00000 0.00130 0.00129 1.13864 A4 2.10566 0.00000 0.00000 0.00001 0.00001 2.10567 A5 2.12965 0.00000 0.00000 0.00001 0.00001 2.12966 A6 2.04788 0.00000 0.00000 -0.00002 -0.00002 2.04785 A7 2.32197 0.00000 0.00000 -0.00185 -0.00185 2.32012 A8 1.38588 0.00000 0.00000 0.00108 0.00107 1.38696 A9 1.01617 -0.00001 0.00000 0.00042 0.00043 1.01660 A10 2.12603 0.00000 0.00000 -0.00018 -0.00017 2.12585 A11 2.12547 0.00001 0.00000 0.00021 0.00021 2.12568 A12 2.03160 -0.00001 0.00000 -0.00003 -0.00003 2.03157 A13 1.99508 0.00000 0.00000 0.00060 0.00060 1.99568 A14 1.66059 -0.00001 0.00000 -0.00088 -0.00088 1.65971 A15 1.09216 0.00000 0.00000 0.00052 0.00052 1.09268 A16 2.03819 0.00001 0.00000 -0.00006 -0.00007 2.03813 A17 2.10267 -0.00002 0.00000 0.00008 0.00008 2.10275 A18 2.14217 0.00000 0.00000 -0.00002 -0.00002 2.14215 A19 2.12438 0.00000 0.00000 0.00009 0.00009 2.12447 A20 2.12661 0.00000 0.00000 -0.00012 -0.00012 2.12649 A21 2.03213 0.00000 0.00000 0.00002 0.00002 2.03215 A22 2.10579 0.00000 0.00000 0.00000 0.00000 2.10579 A23 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 A24 2.13017 0.00000 0.00000 0.00002 0.00002 2.13019 A25 2.03725 -0.00001 0.00000 -0.00017 -0.00017 2.03708 A26 2.14103 0.00000 0.00000 -0.00001 -0.00001 2.14102 A27 2.10470 0.00000 0.00000 0.00017 0.00017 2.10487 A28 2.15896 0.00000 0.00000 -0.00002 -0.00002 2.15894 A29 2.15412 0.00000 0.00000 0.00002 0.00002 2.15413 A30 1.97010 0.00000 0.00000 0.00001 0.00001 1.97010 A31 2.15208 0.00000 0.00000 0.00002 0.00002 2.15211 A32 2.16007 0.00000 0.00000 -0.00002 -0.00002 2.16006 A33 1.97095 0.00000 0.00000 -0.00001 -0.00001 1.97094 D1 1.80798 0.00001 0.00000 -0.00391 -0.00391 1.80407 D2 -1.46037 0.00000 0.00000 0.00219 0.00219 -1.45818 D3 1.44227 0.00000 0.00000 0.00447 0.00447 1.44674 D4 -0.72179 -0.00001 0.00000 0.00440 0.00440 -0.71740 D5 -2.99758 0.00000 0.00000 0.00581 0.00581 -2.99177 D6 0.01189 0.00001 0.00000 0.00504 0.00504 0.01693 D7 -2.12586 0.00000 0.00000 0.00540 0.00540 -2.12046 D8 1.98609 -0.00001 0.00000 0.00505 0.00505 1.99114 D9 -1.84337 0.00000 0.00000 0.00041 0.00041 -1.84296 D10 0.01458 0.00000 0.00000 0.00027 0.00027 0.01485 D11 3.14145 0.00000 0.00000 0.00035 0.00035 -3.14139 D12 1.30059 0.00000 0.00000 0.00032 0.00032 1.30091 D13 -3.12464 0.00000 0.00000 0.00019 0.00018 -3.12446 D14 0.00223 0.00000 0.00000 0.00026 0.00026 0.00248 D15 0.07728 0.00000 0.00000 0.00072 0.00072 0.07800 D16 -3.06512 0.00000 0.00000 0.00066 0.00066 -3.06446 D17 -3.06658 0.00000 0.00000 0.00080 0.00080 -3.06577 D18 0.07421 0.00000 0.00000 0.00075 0.00075 0.07496 D19 0.24993 0.00000 0.00000 -0.00268 -0.00268 0.24724 D20 2.16572 0.00000 0.00000 -0.00345 -0.00345 2.16227 D21 -0.99453 0.00000 0.00000 -0.00360 -0.00361 -0.99814 D22 -2.09773 0.00000 0.00000 -0.00109 -0.00109 -2.09882 D23 -0.18194 0.00000 0.00000 -0.00186 -0.00186 -0.18379 D24 2.94100 0.00000 0.00000 -0.00201 -0.00201 2.93898 D25 1.05784 0.00000 0.00000 -0.00116 -0.00116 1.05667 D26 2.97363 0.00000 0.00000 -0.00193 -0.00193 2.97170 D27 -0.18662 0.00000 0.00000 -0.00208 -0.00208 -0.18871 D28 2.35889 0.00000 0.00000 0.00256 0.00256 2.36145 D29 -0.76064 0.00000 0.00000 0.00269 0.00269 -0.75795 D30 0.25474 0.00000 0.00000 0.00243 0.00243 0.25717 D31 -2.86479 0.00000 0.00000 0.00256 0.00256 -2.86223 D32 -2.86773 0.00000 0.00000 0.00259 0.00259 -2.86515 D33 0.29592 0.00000 0.00000 0.00272 0.00272 0.29864 D34 -1.78904 -0.00001 0.00000 -0.00093 -0.00093 -1.78997 D35 1.36682 -0.00001 0.00000 -0.00094 -0.00094 1.36588 D36 0.01670 0.00000 0.00000 0.00003 0.00003 0.01673 D37 -3.11062 0.00000 0.00000 0.00002 0.00002 -3.11060 D38 3.13849 0.00000 0.00000 -0.00014 -0.00014 3.13835 D39 0.01117 0.00000 0.00000 -0.00015 -0.00015 0.01102 D40 3.13868 0.00000 0.00000 -0.00008 -0.00008 3.13860 D41 -0.00207 0.00000 0.00000 -0.00002 -0.00002 -0.00209 D42 0.01064 0.00000 0.00000 -0.00001 -0.00001 0.01062 D43 -3.13011 0.00000 0.00000 0.00005 0.00005 -3.13006 D44 -0.17801 0.00000 0.00000 -0.00156 -0.00156 -0.17957 D45 2.94201 0.00000 0.00000 -0.00170 -0.00170 2.94031 D46 2.97645 0.00000 0.00000 -0.00150 -0.00150 2.97495 D47 -0.18672 0.00000 0.00000 -0.00163 -0.00163 -0.18835 D48 0.00933 0.00000 0.00000 0.00006 0.00006 0.00939 D49 -3.13868 0.00000 0.00000 0.00004 0.00004 -3.13863 D50 -3.10937 0.00000 0.00000 0.00020 0.00020 -3.10917 D51 0.02581 0.00000 0.00000 0.00019 0.00019 0.02600 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.016197 0.001800 NO RMS Displacement 0.003303 0.001200 NO Predicted change in Energy=-1.333366D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.652269 -0.772725 0.639075 2 8 0 -2.581003 0.016141 1.801965 3 8 0 -2.574422 -2.135642 0.300181 4 6 0 1.419646 2.128741 0.267524 5 6 0 0.920162 1.153246 1.050136 6 6 0 1.011791 -0.268409 0.672956 7 6 0 2.083491 0.540786 -1.460345 8 6 0 2.059748 1.807757 -1.004056 9 1 0 1.367850 3.178855 0.550077 10 1 0 0.437817 1.371951 2.003964 11 1 0 2.554060 0.281989 -2.408420 12 1 0 2.509649 2.629821 -1.558036 13 6 0 1.460506 -0.566237 -0.713458 14 6 0 1.293429 -1.768780 -1.286756 15 1 0 0.817223 -2.606071 -0.796223 16 6 0 0.720143 -1.229597 1.564020 17 1 0 0.396106 -1.023688 2.574620 18 1 0 0.795864 -2.286792 1.353384 19 1 0 1.616680 -1.998984 -2.290887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407018 0.000000 3 O 1.406574 2.624036 0.000000 4 C 5.013686 4.777319 5.842825 0.000000 5 C 4.079289 3.757181 4.857090 1.346684 0.000000 6 C 3.698759 3.776744 4.060349 2.465167 1.473690 7 C 5.344184 5.716241 5.653217 2.438816 2.833894 8 C 5.617996 5.711410 6.223099 1.459342 2.438595 9 H 5.637753 5.211854 6.621769 1.088696 2.133911 10 H 4.001398 3.315463 4.927439 2.133528 1.090998 11 H 6.124174 6.645817 6.283533 3.443554 3.923050 12 H 6.561252 6.635938 7.211823 2.184459 3.392537 13 C 4.334387 4.795864 4.446475 2.868258 2.521677 14 C 4.502165 5.266627 4.196811 4.197902 3.760136 15 H 4.178351 5.017421 3.595367 4.890083 4.189522 16 C 3.526672 3.536388 3.643125 3.667239 2.445818 17 H 3.619656 3.246755 3.903018 4.038333 2.708824 18 H 3.833049 4.111929 3.534248 4.589676 3.455614 19 H 5.320932 6.199412 4.929264 4.860289 4.645872 6 7 8 9 10 6 C 0.000000 7 C 2.520775 0.000000 8 C 2.867237 1.346840 0.000000 9 H 3.467781 3.393132 2.184940 0.000000 10 H 2.189020 3.924349 3.445108 2.498730 0.000000 11 H 3.489471 1.089614 2.131795 4.307160 5.013545 12 H 3.952296 2.134297 1.088621 2.459530 4.308430 13 C 1.487344 1.473584 2.465641 3.953583 3.490967 14 C 2.484130 2.447126 3.668620 5.278123 4.628725 15 H 2.767852 3.456472 4.590091 5.964988 4.879513 16 C 1.342734 3.760287 4.197032 4.569689 2.653547 17 H 2.136783 4.644974 4.857129 4.764916 2.463021 18 H 2.140906 4.191688 4.890834 5.553897 3.733343 19 H 3.484989 2.712590 4.042712 5.911261 5.585577 11 12 13 14 15 11 H 0.000000 12 H 2.497487 0.000000 13 C 2.188205 3.468256 0.000000 14 C 2.655743 4.571703 1.342644 0.000000 15 H 3.735863 5.555108 2.140464 1.080949 0.000000 16 C 4.629085 5.276806 2.484973 2.957414 2.734017 17 H 5.585002 5.907118 3.486211 4.033680 3.747514 18 H 4.882731 5.965443 2.770180 2.736101 2.173294 19 H 2.468873 4.770776 2.136688 1.079706 1.800474 16 17 18 19 16 C 0.000000 17 H 1.081069 0.000000 18 H 1.080631 1.801848 0.000000 19 H 4.031878 5.110202 3.746637 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 16 0 2.575810 -0.204016 -0.625517 2 8 0 2.580959 -1.438691 0.049206 3 8 0 2.913052 1.133449 -0.350007 4 6 0 -2.182360 -1.720930 -0.182978 5 6 0 -1.136230 -1.377778 0.592531 6 6 0 -0.800949 0.031070 0.865473 7 6 0 -2.705978 0.608342 -0.681113 8 6 0 -3.017813 -0.696399 -0.801065 9 1 0 -2.442651 -2.760608 -0.374227 10 1 0 -0.499354 -2.128012 1.063504 11 1 0 -3.315746 1.387472 -1.137619 12 1 0 -3.891740 -1.032838 -1.356183 13 6 0 -1.513889 1.057793 0.059404 14 6 0 -1.096188 2.330968 -0.025706 15 1 0 -0.213404 2.707067 0.471982 16 6 0 0.092269 0.346538 1.817091 17 1 0 0.613488 -0.391835 2.410258 18 1 0 0.356789 1.360782 2.079963 19 1 0 -1.605592 3.086542 -0.604827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5134263 0.5582706 0.4826526 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 321.1228077579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 -0.000115 0.000348 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) = -0.141209400880E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 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 16 0.000006004 0.000033115 0.000022650 2 8 0.000003875 -0.000029847 -0.000027460 3 8 0.000001581 -0.000003155 0.000004166 4 6 -0.000005362 0.000007714 0.000012004 5 6 -0.000000394 0.000006093 -0.000000823 6 6 -0.000008357 -0.000010418 -0.000006442 7 6 0.000009345 -0.000006637 -0.000004923 8 6 0.000003584 0.000011249 -0.000002849 9 1 -0.000000272 0.000001040 0.000000504 10 1 -0.000003263 -0.000003535 -0.000003730 11 1 -0.000000377 -0.000000934 -0.000000532 12 1 -0.000000207 0.000000912 0.000000529 13 6 -0.000004648 -0.000012470 0.000001561 14 6 -0.000004022 -0.000001005 -0.000001772 15 1 -0.000000440 -0.000000075 -0.000000883 16 6 0.000003931 0.000007843 0.000008346 17 1 0.000001766 -0.000000014 -0.000000244 18 1 -0.000002440 0.000000405 -0.000000369 19 1 -0.000000304 -0.000000281 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033115 RMS 0.000008912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037915 RMS 0.000005444 Search for a saddle point. Step number 69 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00028 0.00018 0.00048 0.00059 0.00101 Eigenvalues --- 0.00176 0.00273 0.00771 0.00904 0.01273 Eigenvalues --- 0.01651 0.01822 0.01854 0.01931 0.02127 Eigenvalues --- 0.02443 0.02632 0.03224 0.04263 0.04681 Eigenvalues --- 0.07743 0.08580 0.08655 0.10106 0.10775 Eigenvalues --- 0.10957 0.11136 0.11317 0.11561 0.11886 Eigenvalues --- 0.13847 0.14858 0.18043 0.26014 0.26777 Eigenvalues --- 0.26998 0.27037 0.27440 0.27789 0.27926 Eigenvalues --- 0.28415 0.32746 0.35949 0.39261 0.41898 Eigenvalues --- 0.46558 0.51374 0.53007 0.63791 0.76270 Eigenvalues --- 0.78236 Eigenvectors required to have negative eigenvalues: R3 R4 D34 D9 D12 1 -0.57156 0.41509 0.24003 -0.23965 -0.23941 D35 A13 A9 A14 D29 1 0.23926 -0.20559 -0.16900 0.16890 -0.16848 RFO step: Lambda0=4.092440070D-09 Lambda=-2.56795546D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00333262 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65888 -0.00004 0.00000 -0.00015 -0.00015 2.65872 R2 2.65804 0.00000 0.00000 0.00006 0.00006 2.65810 R3 7.10004 -0.00001 0.00000 -0.01811 -0.01811 7.08193 R4 7.67295 -0.00001 0.00000 -0.01482 -0.01482 7.65813 R5 2.54486 0.00000 0.00000 0.00002 0.00002 2.54488 R6 2.75776 0.00001 0.00000 0.00005 0.00005 2.75780 R7 2.05734 0.00000 0.00000 -0.00001 -0.00001 2.05732 R8 2.78487 0.00000 0.00000 0.00006 0.00006 2.78493 R9 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R10 2.81067 0.00000 0.00000 0.00001 0.00001 2.81068 R11 2.53740 0.00000 0.00000 -0.00004 -0.00004 2.53736 R12 2.54516 0.00002 0.00000 0.00002 0.00002 2.54518 R13 2.05907 0.00000 0.00000 -0.00002 -0.00002 2.05905 R14 2.78467 0.00001 0.00000 0.00001 0.00001 2.78468 R15 2.05720 0.00000 0.00000 -0.00001 -0.00001 2.05719 R16 2.53723 0.00000 0.00000 -0.00004 -0.00004 2.53719 R17 2.04270 0.00000 0.00000 0.00002 0.00002 2.04272 R18 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R19 2.04292 0.00000 0.00000 0.00001 0.00001 2.04293 R20 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A1 2.40326 -0.00001 0.00000 -0.00013 -0.00013 2.40313 A2 1.62232 0.00000 0.00000 -0.00019 -0.00019 1.62213 A3 1.13864 0.00000 0.00000 -0.00013 -0.00013 1.13850 A4 2.10567 -0.00001 0.00000 -0.00005 -0.00005 2.10561 A5 2.12966 0.00000 0.00000 0.00003 0.00003 2.12969 A6 2.04785 0.00000 0.00000 0.00003 0.00003 2.04788 A7 2.32012 0.00000 0.00000 -0.00026 -0.00026 2.31986 A8 1.38696 -0.00001 0.00000 0.00133 0.00133 1.38829 A9 1.01660 0.00000 0.00000 -0.00110 -0.00110 1.01550 A10 2.12585 0.00001 0.00000 -0.00011 -0.00011 2.12574 A11 2.12568 0.00000 0.00000 -0.00002 -0.00002 2.12566 A12 2.03157 -0.00001 0.00000 0.00013 0.00013 2.03169 A13 1.99568 0.00000 0.00000 -0.00095 -0.00095 1.99473 A14 1.65971 0.00000 0.00000 -0.00108 -0.00108 1.65863 A15 1.09268 0.00000 0.00000 0.00251 0.00251 1.09519 A16 2.03813 0.00000 0.00000 -0.00023 -0.00023 2.03790 A17 2.10275 -0.00001 0.00000 0.00020 0.00020 2.10295 A18 2.14215 0.00001 0.00000 0.00002 0.00002 2.14217 A19 2.12447 0.00000 0.00000 0.00007 0.00008 2.12455 A20 2.12649 0.00000 0.00000 -0.00013 -0.00013 2.12636 A21 2.03215 0.00000 0.00000 0.00005 0.00005 2.03220 A22 2.10579 0.00000 0.00000 -0.00001 -0.00001 2.10578 A23 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A24 2.13019 0.00000 0.00000 0.00001 0.00001 2.13020 A25 2.03708 -0.00001 0.00000 -0.00020 -0.00020 2.03688 A26 2.14102 0.00000 0.00000 -0.00002 -0.00002 2.14100 A27 2.10487 0.00000 0.00000 0.00021 0.00022 2.10508 A28 2.15894 0.00000 0.00000 -0.00003 -0.00003 2.15891 A29 2.15413 0.00000 0.00000 0.00000 0.00000 2.15413 A30 1.97010 0.00000 0.00000 0.00003 0.00003 1.97013 A31 2.15211 0.00000 0.00000 -0.00001 -0.00001 2.15210 A32 2.16006 0.00000 0.00000 -0.00003 -0.00003 2.16002 A33 1.97094 0.00000 0.00000 0.00004 0.00004 1.97099 D1 1.80407 0.00001 0.00000 -0.00013 -0.00013 1.80394 D2 -1.45818 0.00000 0.00000 0.00053 0.00053 -1.45765 D3 1.44674 0.00000 0.00000 0.00093 0.00093 1.44768 D4 -0.71740 -0.00001 0.00000 -0.00013 -0.00013 -0.71753 D5 -2.99177 0.00000 0.00000 0.00014 0.00014 -2.99163 D6 0.01693 0.00000 0.00000 0.00029 0.00029 0.01722 D7 -2.12046 0.00000 0.00000 0.00157 0.00157 -2.11889 D8 1.99114 -0.00001 0.00000 0.00155 0.00155 1.99270 D9 -1.84296 0.00000 0.00000 -0.00174 -0.00174 -1.84470 D10 0.01485 0.00000 0.00000 0.00009 0.00009 0.01494 D11 -3.14139 0.00000 0.00000 -0.00006 -0.00006 -3.14146 D12 1.30091 0.00000 0.00000 -0.00174 -0.00174 1.29917 D13 -3.12446 0.00000 0.00000 0.00009 0.00009 -3.12437 D14 0.00248 0.00000 0.00000 -0.00007 -0.00007 0.00242 D15 0.07800 0.00000 0.00000 0.00111 0.00111 0.07911 D16 -3.06446 0.00000 0.00000 0.00108 0.00108 -3.06338 D17 -3.06577 0.00000 0.00000 0.00111 0.00111 -3.06466 D18 0.07496 0.00000 0.00000 0.00108 0.00108 0.07604 D19 0.24724 0.00000 0.00000 0.00041 0.00041 0.24765 D20 2.16227 0.00000 0.00000 -0.00181 -0.00181 2.16047 D21 -0.99814 0.00000 0.00000 -0.00219 -0.00219 -1.00033 D22 -2.09882 0.00000 0.00000 -0.00014 -0.00014 -2.09897 D23 -0.18379 0.00000 0.00000 -0.00236 -0.00236 -0.18615 D24 2.93898 0.00000 0.00000 -0.00275 -0.00275 2.93624 D25 1.05667 0.00000 0.00000 0.00001 0.00001 1.05668 D26 2.97170 0.00000 0.00000 -0.00221 -0.00221 2.96949 D27 -0.18871 0.00000 0.00000 -0.00260 -0.00260 -0.19130 D28 2.36145 0.00000 0.00000 0.00149 0.00149 2.36294 D29 -0.75795 0.00000 0.00000 0.00180 0.00180 -0.75615 D30 0.25717 0.00000 0.00000 0.00340 0.00340 0.26057 D31 -2.86223 0.00000 0.00000 0.00371 0.00371 -2.85852 D32 -2.86515 0.00000 0.00000 0.00380 0.00380 -2.86135 D33 0.29864 0.00000 0.00000 0.00411 0.00411 0.30275 D34 -1.78997 0.00000 0.00000 0.00039 0.00038 -1.78959 D35 1.36588 0.00000 0.00000 0.00037 0.00037 1.36625 D36 0.01673 0.00000 0.00000 0.00035 0.00035 0.01708 D37 -3.11060 0.00000 0.00000 0.00034 0.00034 -3.11027 D38 3.13835 0.00000 0.00000 -0.00006 -0.00006 3.13829 D39 0.01102 0.00000 0.00000 -0.00008 -0.00008 0.01094 D40 3.13860 0.00000 0.00000 -0.00009 -0.00009 3.13851 D41 -0.00209 0.00000 0.00000 -0.00005 -0.00005 -0.00214 D42 0.01062 0.00000 0.00000 0.00013 0.00013 0.01075 D43 -3.13006 0.00000 0.00000 0.00016 0.00016 -3.12990 D44 -0.17957 0.00000 0.00000 -0.00240 -0.00240 -0.18197 D45 2.94031 0.00000 0.00000 -0.00270 -0.00270 2.93761 D46 2.97495 0.00000 0.00000 -0.00219 -0.00219 2.97276 D47 -0.18835 0.00000 0.00000 -0.00250 -0.00250 -0.19085 D48 0.00939 0.00000 0.00000 0.00012 0.00012 0.00951 D49 -3.13863 0.00000 0.00000 0.00003 0.00003 -3.13860 D50 -3.10917 0.00000 0.00000 0.00045 0.00045 -3.10872 D51 0.02600 0.00000 0.00000 0.00035 0.00035 0.02635 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.012889 0.001800 NO RMS Displacement 0.003332 0.001200 NO Predicted change in Energy=-1.263529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.645832 -0.770269 0.636441 2 8 0 -2.575383 0.019351 1.798770 3 8 0 -2.567601 -2.133478 0.298691 4 6 0 1.417021 2.128195 0.267462 5 6 0 0.917372 1.152652 1.049929 6 6 0 1.011013 -0.269119 0.673555 7 6 0 2.083527 0.540003 -1.459193 8 6 0 2.059148 1.807035 -1.003081 9 1 0 1.363880 3.178413 0.549347 10 1 0 0.433582 1.371440 2.003007 11 1 0 2.555493 0.281003 -2.406503 12 1 0 2.509961 2.629014 -1.556438 13 6 0 1.459074 -0.566748 -0.713117 14 6 0 1.289825 -1.768579 -1.287216 15 1 0 0.812090 -2.605327 -0.797219 16 6 0 0.722176 -1.230405 1.565398 17 1 0 0.398696 -1.024601 2.576202 18 1 0 0.799840 -2.287551 1.355214 19 1 0 1.612588 -1.998667 -2.291530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406936 0.000000 3 O 1.406604 2.623922 0.000000 4 C 5.004399 4.767748 5.834384 0.000000 5 C 4.070015 3.747596 4.848510 1.346695 0.000000 6 C 3.691211 3.769822 4.052509 2.465130 1.473723 7 C 5.336228 5.708840 5.645409 2.438836 2.833893 8 C 5.609578 5.703075 6.215228 1.459366 2.438590 9 H 5.628273 5.201782 6.613286 1.088688 2.133930 10 H 3.992143 3.305107 4.918968 2.133529 1.090999 11 H 6.117063 6.639178 6.276455 3.443592 3.923027 12 H 6.553323 6.627858 7.204475 2.184479 3.392511 13 C 4.325850 4.788521 4.437624 2.868104 2.521529 14 C 4.492936 5.259262 4.186643 4.197386 3.759596 15 H 4.168939 5.010297 3.584128 4.889347 4.188729 16 C 3.523942 3.534155 3.639055 3.667102 2.445970 17 H 3.618910 3.246442 3.900716 4.038241 2.709053 18 H 3.832941 4.112259 3.532654 4.589437 3.455722 19 H 5.311885 6.192097 4.919492 4.859802 4.645373 6 7 8 9 10 6 C 0.000000 7 C 2.520631 0.000000 8 C 2.867073 1.346849 0.000000 9 H 3.467769 3.393130 2.184973 0.000000 10 H 2.189134 3.924339 3.445109 2.498746 0.000000 11 H 3.489242 1.089601 2.131836 4.307200 5.013516 12 H 3.952074 2.134307 1.088617 2.459608 4.308421 13 C 1.487347 1.473590 2.465565 3.953367 3.490779 14 C 2.484097 2.447262 3.668461 5.277422 4.628006 15 H 2.767781 3.456568 4.589822 5.964006 4.878444 16 C 1.342714 3.759756 4.196500 4.569663 2.654126 17 H 2.136762 4.644465 4.856596 4.764982 2.463896 18 H 2.140869 4.190919 4.890097 5.553767 3.733899 19 H 3.484962 2.712824 4.042633 5.910550 5.584866 11 12 13 14 15 11 H 0.000000 12 H 2.497566 0.000000 13 C 2.188235 3.468205 0.000000 14 C 2.656221 4.571656 1.342622 0.000000 15 H 3.736329 5.554953 2.140436 1.080960 0.000000 16 C 4.628326 5.276092 2.484972 2.957915 2.735042 17 H 5.584239 5.906357 3.486209 4.034056 3.748274 18 H 4.881630 5.964465 2.770153 2.737125 2.175799 19 H 2.469653 4.770856 2.136667 1.079706 1.800500 16 17 18 19 16 C 0.000000 17 H 1.081073 0.000000 18 H 1.080633 1.801879 0.000000 19 H 4.032239 5.110495 3.747367 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 16 0 2.570032 -0.204414 -0.626081 2 8 0 2.575301 -1.439405 0.047893 3 8 0 2.907749 1.132807 -0.349818 4 6 0 -2.178542 -1.720592 -0.183059 5 6 0 -1.132070 -1.377360 0.591974 6 6 0 -0.797892 0.031565 0.866045 7 6 0 -2.703606 0.608737 -0.679498 8 6 0 -3.015270 -0.696052 -0.799463 9 1 0 -2.438169 -2.760275 -0.375142 10 1 0 -0.494270 -2.127559 1.061752 11 1 0 -3.314199 1.387916 -1.134786 12 1 0 -3.889946 -1.032533 -1.353365 13 6 0 -1.510350 1.058046 0.059236 14 6 0 -1.091012 2.330501 -0.028221 15 1 0 -0.207087 2.706076 0.467857 16 6 0 0.093405 0.347333 1.819335 17 1 0 0.614197 -0.390889 2.413071 18 1 0 0.356623 1.361690 2.083084 19 1 0 -1.600040 3.085918 -0.607876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5132588 0.5600501 0.4840332 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 321.2435661993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 -0.000185 0.000123 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141210785691E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9996 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 16 -0.000003037 -0.000044106 -0.000055142 2 8 0.000006024 0.000031173 0.000052294 3 8 -0.000001269 0.000011312 0.000001667 4 6 -0.000007417 -0.000012663 0.000014118 5 6 0.000005166 0.000010803 -0.000004134 6 6 0.000005982 0.000016269 -0.000001574 7 6 0.000006418 0.000002030 -0.000004889 8 6 0.000002340 0.000004967 -0.000008766 9 1 0.000001980 0.000001232 0.000001248 10 1 -0.000007043 -0.000015681 -0.000001824 11 1 0.000000291 -0.000002704 -0.000000757 12 1 -0.000000189 0.000001447 0.000000586 13 6 -0.000007853 -0.000012714 0.000005240 14 6 -0.000000963 -0.000001204 0.000000327 15 1 0.000000488 -0.000000439 -0.000001242 16 6 0.000000602 0.000012187 0.000003309 17 1 0.000002544 -0.000000922 -0.000000457 18 1 -0.000002990 0.000000083 -0.000000207 19 1 -0.000001074 -0.000001070 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055142 RMS 0.000013685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056968 RMS 0.000007243 Search for a saddle point. Step number 70 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00028 0.00015 0.00040 0.00048 0.00094 Eigenvalues --- 0.00173 0.00259 0.00770 0.00904 0.01273 Eigenvalues --- 0.01651 0.01822 0.01854 0.01931 0.02127 Eigenvalues --- 0.02443 0.02632 0.03224 0.04261 0.04681 Eigenvalues --- 0.07743 0.08580 0.08655 0.10103 0.10775 Eigenvalues --- 0.10959 0.11136 0.11317 0.11561 0.11890 Eigenvalues --- 0.13845 0.14855 0.18043 0.26013 0.26777 Eigenvalues --- 0.26998 0.27037 0.27440 0.27789 0.27926 Eigenvalues --- 0.28415 0.32745 0.35948 0.39263 0.41898 Eigenvalues --- 0.46554 0.51368 0.53003 0.63789 0.76270 Eigenvalues --- 0.78235 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D34 1 -0.54112 0.43723 -0.24246 -0.24183 0.24102 D35 A13 A14 A9 D29 1 0.24029 -0.20361 0.17254 -0.17147 -0.16622 RFO step: Lambda0=4.740223951D-10 Lambda=-7.63378800D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130786 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65872 0.00006 0.00000 0.00014 0.00014 2.65886 R2 2.65810 -0.00002 0.00000 -0.00004 -0.00004 2.65806 R3 7.08193 0.00000 0.00000 -0.00236 -0.00236 7.07957 R4 7.65813 0.00000 0.00000 -0.00191 -0.00191 7.65622 R5 2.54488 -0.00001 0.00000 -0.00002 -0.00002 2.54486 R6 2.75780 0.00001 0.00000 0.00004 0.00004 2.75784 R7 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R8 2.78493 -0.00001 0.00000 -0.00001 -0.00001 2.78492 R9 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R10 2.81068 0.00000 0.00000 -0.00002 -0.00002 2.81066 R11 2.53736 -0.00001 0.00000 -0.00001 -0.00001 2.53735 R12 2.54518 0.00001 0.00000 0.00001 0.00001 2.54518 R13 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R14 2.78468 0.00001 0.00000 0.00002 0.00002 2.78470 R15 2.05719 0.00000 0.00000 0.00000 0.00000 2.05718 R16 2.53719 0.00000 0.00000 -0.00001 -0.00001 2.53717 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R19 2.04293 0.00000 0.00000 0.00001 0.00001 2.04294 R20 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A1 2.40313 -0.00001 0.00000 -0.00005 -0.00004 2.40309 A2 1.62213 -0.00001 0.00000 -0.00007 -0.00007 1.62206 A3 1.13850 0.00000 0.00000 -0.00004 -0.00004 1.13846 A4 2.10561 0.00000 0.00000 0.00000 0.00000 2.10561 A5 2.12969 0.00000 0.00000 0.00002 0.00002 2.12971 A6 2.04788 0.00000 0.00000 -0.00002 -0.00002 2.04786 A7 2.31986 0.00000 0.00000 0.00171 0.00171 2.32157 A8 1.38829 0.00000 0.00000 -0.00060 -0.00060 1.38769 A9 1.01550 -0.00001 0.00000 -0.00086 -0.00086 1.01464 A10 2.12574 0.00000 0.00000 -0.00008 -0.00008 2.12566 A11 2.12566 0.00001 0.00000 0.00014 0.00014 2.12580 A12 2.03169 -0.00001 0.00000 -0.00006 -0.00006 2.03163 A13 1.99473 0.00000 0.00000 -0.00012 -0.00012 1.99461 A14 1.65863 -0.00001 0.00000 -0.00097 -0.00097 1.65766 A15 1.09519 0.00000 0.00000 0.00120 0.00120 1.09638 A16 2.03790 0.00001 0.00000 0.00000 0.00000 2.03789 A17 2.10295 -0.00001 0.00000 -0.00001 -0.00001 2.10294 A18 2.14217 0.00000 0.00000 0.00001 0.00001 2.14218 A19 2.12455 0.00000 0.00000 0.00005 0.00005 2.12460 A20 2.12636 0.00000 0.00000 -0.00005 -0.00005 2.12631 A21 2.03220 0.00000 0.00000 0.00000 0.00000 2.03220 A22 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A23 2.04720 0.00000 0.00000 -0.00002 -0.00002 2.04719 A24 2.13020 0.00000 0.00000 0.00001 0.00001 2.13022 A25 2.03688 -0.00001 0.00000 -0.00009 -0.00009 2.03679 A26 2.14100 0.00000 0.00000 0.00002 0.00002 2.14101 A27 2.10508 0.00000 0.00000 0.00007 0.00007 2.10516 A28 2.15891 0.00000 0.00000 0.00000 0.00000 2.15891 A29 2.15413 0.00000 0.00000 0.00001 0.00001 2.15414 A30 1.97013 0.00000 0.00000 -0.00001 -0.00001 1.97012 A31 2.15210 0.00000 0.00000 0.00000 0.00000 2.15210 A32 2.16002 0.00000 0.00000 -0.00001 -0.00001 2.16002 A33 1.97099 0.00000 0.00000 0.00001 0.00001 1.97100 D1 1.80394 0.00000 0.00000 0.00008 0.00008 1.80402 D2 -1.45765 0.00000 0.00000 0.00126 0.00126 -1.45639 D3 1.44768 0.00000 0.00000 -0.00316 -0.00316 1.44452 D4 -0.71753 0.00000 0.00000 -0.00314 -0.00314 -0.72067 D5 -2.99163 0.00001 0.00000 -0.00430 -0.00430 -2.99593 D6 0.01722 0.00001 0.00000 -0.00340 -0.00340 0.01382 D7 -2.11889 0.00000 0.00000 -0.00278 -0.00278 -2.12167 D8 1.99270 -0.00001 0.00000 -0.00304 -0.00304 1.98965 D9 -1.84470 0.00000 0.00000 -0.00030 -0.00030 -1.84500 D10 0.01494 0.00000 0.00000 0.00019 0.00019 0.01514 D11 -3.14146 0.00000 0.00000 0.00016 0.00016 -3.14129 D12 1.29917 0.00000 0.00000 -0.00032 -0.00032 1.29885 D13 -3.12437 0.00000 0.00000 0.00017 0.00017 -3.12419 D14 0.00242 0.00000 0.00000 0.00014 0.00014 0.00256 D15 0.07911 0.00000 0.00000 0.00022 0.00023 0.07934 D16 -3.06338 0.00000 0.00000 0.00022 0.00022 -3.06316 D17 -3.06466 0.00000 0.00000 0.00024 0.00024 -3.06441 D18 0.07604 0.00000 0.00000 0.00023 0.00023 0.07627 D19 0.24765 0.00000 0.00000 0.00219 0.00219 0.24984 D20 2.16047 0.00000 0.00000 0.00085 0.00084 2.16131 D21 -1.00033 0.00000 0.00000 0.00082 0.00082 -0.99951 D22 -2.09897 0.00000 0.00000 0.00054 0.00054 -2.09843 D23 -0.18615 0.00000 0.00000 -0.00081 -0.00081 -0.18696 D24 2.93624 0.00000 0.00000 -0.00084 -0.00084 2.93540 D25 1.05668 0.00000 0.00000 0.00056 0.00056 1.05724 D26 2.96949 0.00000 0.00000 -0.00078 -0.00078 2.96871 D27 -0.19130 0.00000 0.00000 -0.00081 -0.00081 -0.19211 D28 2.36294 0.00000 0.00000 0.00023 0.00023 2.36317 D29 -0.75615 0.00000 0.00000 0.00030 0.00030 -0.75584 D30 0.26057 0.00000 0.00000 0.00099 0.00099 0.26156 D31 -2.85852 0.00000 0.00000 0.00106 0.00106 -2.85746 D32 -2.86135 0.00000 0.00000 0.00102 0.00102 -2.86033 D33 0.30275 0.00000 0.00000 0.00109 0.00109 0.30384 D34 -1.78959 -0.00001 0.00000 -0.00039 -0.00039 -1.78997 D35 1.36625 -0.00001 0.00000 -0.00040 -0.00040 1.36586 D36 0.01708 0.00000 0.00000 0.00005 0.00005 0.01713 D37 -3.11027 0.00000 0.00000 0.00004 0.00004 -3.11023 D38 3.13829 0.00000 0.00000 0.00002 0.00002 3.13831 D39 0.01094 0.00000 0.00000 0.00001 0.00001 0.01095 D40 3.13851 0.00000 0.00000 -0.00002 -0.00002 3.13849 D41 -0.00214 0.00000 0.00000 -0.00001 -0.00001 -0.00215 D42 0.01075 0.00000 0.00000 0.00002 0.00002 0.01076 D43 -3.12990 0.00000 0.00000 0.00003 0.00003 -3.12988 D44 -0.18197 0.00000 0.00000 -0.00062 -0.00062 -0.18260 D45 2.93761 0.00000 0.00000 -0.00069 -0.00069 2.93692 D46 2.97276 0.00000 0.00000 -0.00059 -0.00059 2.97217 D47 -0.19085 0.00000 0.00000 -0.00066 -0.00066 -0.19151 D48 0.00951 0.00000 0.00000 0.00005 0.00005 0.00955 D49 -3.13860 0.00000 0.00000 -0.00002 -0.00002 -3.13863 D50 -3.10872 0.00000 0.00000 0.00012 0.00012 -3.10860 D51 0.02635 0.00000 0.00000 0.00005 0.00005 0.02640 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006672 0.001800 NO RMS Displacement 0.001308 0.001200 NO Predicted change in Energy=-3.789658D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.645076 -0.770161 0.636734 2 8 0 -2.573054 0.016321 1.801180 3 8 0 -2.566783 -2.132392 0.295160 4 6 0 1.416745 2.128309 0.267138 5 6 0 0.916677 1.152976 1.049581 6 6 0 1.010743 -0.268868 0.673619 7 6 0 2.083882 0.539715 -1.458937 8 6 0 2.059523 1.806819 -1.003016 9 1 0 1.363479 3.178603 0.548715 10 1 0 0.432249 1.371873 2.002308 11 1 0 2.556294 0.280433 -2.405944 12 1 0 2.510813 2.628631 -1.556228 13 6 0 1.458729 -0.566757 -0.713011 14 6 0 1.288751 -1.768450 -1.287167 15 1 0 0.810390 -2.604894 -0.797259 16 6 0 0.722364 -1.229970 1.565798 17 1 0 0.398921 -1.023959 2.576579 18 1 0 0.800387 -2.287151 1.355934 19 1 0 1.611437 -1.998716 -2.291465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407010 0.000000 3 O 1.406583 2.623949 0.000000 4 C 5.003611 4.767838 5.832912 0.000000 5 C 4.068782 3.746346 4.847400 1.346684 0.000000 6 C 3.690212 3.767801 4.051499 2.465061 1.473716 7 C 5.335790 5.708709 5.643199 2.438860 2.833923 8 C 5.609176 5.703522 6.213321 1.459387 2.438598 9 H 5.627522 5.202403 6.611953 1.088688 2.133932 10 H 3.990368 3.303002 4.918173 2.133598 1.090997 11 H 6.116853 6.639267 6.274042 3.443630 3.923052 12 H 6.553172 6.628881 7.202566 2.184484 3.392502 13 C 4.324858 4.787109 4.435354 2.868072 2.521514 14 C 4.491433 5.257075 4.183462 4.197258 3.759463 15 H 4.166872 5.007030 3.580772 4.889153 4.188521 16 C 3.523384 3.531066 3.639695 3.666977 2.445950 17 H 3.618471 3.242848 3.902422 4.038103 2.709030 18 H 3.832717 4.109055 3.533699 4.589299 3.455699 19 H 5.310518 6.190322 4.915894 4.859701 4.645261 6 7 8 9 10 6 C 0.000000 7 C 2.520562 0.000000 8 C 2.866971 1.346852 0.000000 9 H 3.467721 3.393137 2.184980 0.000000 10 H 2.189087 3.924359 3.445166 2.498879 0.000000 11 H 3.489151 1.089598 2.131865 4.307228 5.013531 12 H 3.951954 2.134317 1.088615 2.459599 4.308486 13 C 1.487337 1.473602 2.465547 3.953321 3.490688 14 C 2.484092 2.447317 3.668430 5.277251 4.627728 15 H 2.767786 3.456612 4.589759 5.963757 4.878037 16 C 1.342707 3.759593 4.196295 4.569575 2.654110 17 H 2.136760 4.644304 4.856378 4.764886 2.463922 18 H 2.140857 4.190707 4.889853 5.553661 3.733870 19 H 3.484958 2.712921 4.042645 5.910393 5.584608 11 12 13 14 15 11 H 0.000000 12 H 2.497623 0.000000 13 C 2.188243 3.468199 0.000000 14 C 2.656360 4.571668 1.342614 0.000000 15 H 3.736464 5.554931 2.140431 1.080962 0.000000 16 C 4.628105 5.275832 2.484966 2.958068 2.735362 17 H 5.584016 5.906065 3.486205 4.034178 3.748526 18 H 4.881335 5.964157 2.770145 2.737431 2.176534 19 H 2.469895 4.770932 2.136667 1.079705 1.800494 16 17 18 19 16 C 0.000000 17 H 1.081080 0.000000 18 H 1.080630 1.801889 0.000000 19 H 4.032357 5.110597 3.747601 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 16 0 2.569511 -0.204451 -0.626280 2 8 0 2.575125 -1.438265 0.049995 3 8 0 2.905892 1.133511 -0.352086 4 6 0 -2.178561 -1.720140 -0.185127 5 6 0 -1.131636 -1.378156 0.589825 6 6 0 -0.797381 0.030355 0.865888 7 6 0 -2.703503 0.609974 -0.678123 8 6 0 -3.015521 -0.694595 -0.799593 9 1 0 -2.438418 -2.759506 -0.378604 10 1 0 -0.493494 -2.128999 1.058104 11 1 0 -3.314212 1.389912 -1.131945 12 1 0 -3.890647 -1.030178 -1.353326 13 6 0 -1.509598 1.057999 0.060366 14 6 0 -1.089481 2.330247 -0.026237 15 1 0 -0.205010 2.704812 0.469638 16 6 0 0.093749 0.344719 1.819788 17 1 0 0.614379 -0.394380 2.412587 18 1 0 0.356987 1.358686 2.085003 19 1 0 -1.598319 3.086495 -0.604973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5135524 0.5602633 0.4842265 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 321.2651089899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000387 -0.000046 0.000041 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) = -0.141211279768E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9996 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 16 -0.000000521 0.000014807 0.000005472 2 8 0.000000613 -0.000005921 -0.000003985 3 8 -0.000000267 -0.000010026 -0.000001924 4 6 -0.000003884 -0.000001182 0.000003829 5 6 0.000005036 0.000006227 -0.000003476 6 6 -0.000003634 0.000002763 0.000002014 7 6 0.000003981 0.000001150 -0.000001541 8 6 0.000002523 0.000001959 -0.000003390 9 1 0.000000375 0.000000614 0.000000315 10 1 -0.000001567 -0.000007479 -0.000000300 11 1 -0.000000483 -0.000000553 -0.000000494 12 1 -0.000000237 0.000000534 0.000000113 13 6 -0.000002312 -0.000004499 0.000002026 14 6 -0.000000780 -0.000000607 0.000000515 15 1 0.000000166 -0.000000138 -0.000000583 16 6 0.000001525 0.000002677 0.000001802 17 1 0.000000524 -0.000000255 -0.000000569 18 1 -0.000000807 0.000000210 0.000000143 19 1 -0.000000250 -0.000000281 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014807 RMS 0.000003465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008633 RMS 0.000001898 Search for a saddle point. Step number 71 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00029 0.00013 0.00033 0.00049 0.00091 Eigenvalues --- 0.00168 0.00254 0.00771 0.00904 0.01273 Eigenvalues --- 0.01651 0.01822 0.01854 0.01931 0.02127 Eigenvalues --- 0.02443 0.02632 0.03224 0.04259 0.04681 Eigenvalues --- 0.07736 0.08580 0.08655 0.10096 0.10774 Eigenvalues --- 0.10961 0.11136 0.11317 0.11561 0.11892 Eigenvalues --- 0.13843 0.14854 0.18043 0.26013 0.26777 Eigenvalues --- 0.26998 0.27037 0.27439 0.27789 0.27926 Eigenvalues --- 0.28415 0.32740 0.35948 0.39269 0.41897 Eigenvalues --- 0.46550 0.51364 0.53002 0.63789 0.76269 Eigenvalues --- 0.78234 Eigenvectors required to have negative eigenvalues: R3 R4 D34 D35 D9 1 -0.56751 0.42699 0.24028 0.23930 -0.23686 D12 A13 D29 A14 D28 1 -0.23627 -0.20511 -0.17098 0.16975 -0.16609 RFO step: Lambda0=4.457383765D-11 Lambda=-3.03281422D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177023 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65886 -0.00001 0.00000 -0.00008 -0.00008 2.65878 R2 2.65806 0.00001 0.00000 0.00004 0.00004 2.65810 R3 7.07957 0.00000 0.00000 0.00358 0.00358 7.08315 R4 7.65622 0.00000 0.00000 0.00272 0.00272 7.65895 R5 2.54486 0.00000 0.00000 0.00000 0.00000 2.54487 R6 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R7 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R8 2.78492 0.00000 0.00000 0.00001 0.00001 2.78493 R9 2.06169 0.00000 0.00000 -0.00001 -0.00001 2.06168 R10 2.81066 0.00000 0.00000 0.00000 0.00000 2.81066 R11 2.53735 0.00000 0.00000 -0.00001 -0.00001 2.53734 R12 2.54518 0.00000 0.00000 0.00001 0.00001 2.54519 R13 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R14 2.78470 0.00001 0.00000 0.00001 0.00001 2.78472 R15 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R16 2.53717 0.00000 0.00000 -0.00001 -0.00001 2.53717 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R19 2.04294 0.00000 0.00000 0.00002 0.00002 2.04296 R20 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04209 A1 2.40309 0.00000 0.00000 -0.00003 -0.00003 2.40306 A2 1.62206 0.00000 0.00000 -0.00064 -0.00064 1.62142 A3 1.13846 0.00000 0.00000 -0.00055 -0.00055 1.13791 A4 2.10561 0.00000 0.00000 -0.00002 -0.00002 2.10559 A5 2.12971 0.00000 0.00000 0.00001 0.00002 2.12973 A6 2.04786 0.00000 0.00000 0.00001 0.00001 2.04787 A7 2.32157 0.00000 0.00000 0.00269 0.00269 2.32426 A8 1.38769 0.00000 0.00000 -0.00123 -0.00124 1.38645 A9 1.01464 0.00000 0.00000 -0.00101 -0.00101 1.01363 A10 2.12566 0.00000 0.00000 0.00002 0.00002 2.12568 A11 2.12580 0.00000 0.00000 0.00001 0.00001 2.12581 A12 2.03163 -0.00001 0.00000 -0.00003 -0.00003 2.03160 A13 1.99461 0.00000 0.00000 0.00016 0.00016 1.99477 A14 1.65766 0.00000 0.00000 -0.00032 -0.00032 1.65734 A15 1.09638 0.00000 0.00000 0.00028 0.00028 1.09666 A16 2.03789 0.00000 0.00000 -0.00004 -0.00004 2.03785 A17 2.10294 0.00000 0.00000 0.00001 0.00001 2.10295 A18 2.14218 0.00000 0.00000 0.00003 0.00003 2.14221 A19 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A20 2.12631 0.00000 0.00000 0.00000 0.00000 2.12631 A21 2.03220 0.00000 0.00000 0.00000 0.00000 2.03220 A22 2.10578 0.00000 0.00000 -0.00001 -0.00001 2.10578 A23 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A24 2.13022 0.00000 0.00000 0.00000 0.00000 2.13022 A25 2.03679 0.00000 0.00000 -0.00002 -0.00002 2.03677 A26 2.14101 0.00000 0.00000 0.00000 0.00000 2.14101 A27 2.10516 0.00000 0.00000 0.00002 0.00002 2.10518 A28 2.15891 0.00000 0.00000 0.00000 0.00000 2.15891 A29 2.15414 0.00000 0.00000 0.00000 0.00000 2.15414 A30 1.97012 0.00000 0.00000 0.00000 0.00000 1.97012 A31 2.15210 0.00000 0.00000 -0.00002 -0.00002 2.15208 A32 2.16002 0.00000 0.00000 0.00000 0.00000 2.16001 A33 1.97100 0.00000 0.00000 0.00002 0.00002 1.97102 D1 1.80402 0.00000 0.00000 0.00167 0.00167 1.80569 D2 -1.45639 0.00000 0.00000 -0.00015 -0.00015 -1.45654 D3 1.44452 0.00000 0.00000 -0.00391 -0.00391 1.44061 D4 -0.72067 0.00000 0.00000 -0.00380 -0.00380 -0.72446 D5 -2.99593 0.00000 0.00000 -0.00573 -0.00574 -3.00167 D6 0.01382 0.00000 0.00000 -0.00434 -0.00434 0.00948 D7 -2.12167 0.00000 0.00000 -0.00417 -0.00417 -2.12584 D8 1.98965 0.00000 0.00000 -0.00431 -0.00431 1.98534 D9 -1.84500 0.00000 0.00000 -0.00052 -0.00052 -1.84552 D10 0.01514 0.00000 0.00000 -0.00004 -0.00004 0.01509 D11 -3.14129 0.00000 0.00000 -0.00012 -0.00012 -3.14141 D12 1.29885 0.00000 0.00000 -0.00048 -0.00047 1.29838 D13 -3.12419 0.00000 0.00000 0.00000 0.00000 -3.12420 D14 0.00256 0.00000 0.00000 -0.00007 -0.00007 0.00249 D15 0.07934 0.00000 0.00000 0.00013 0.00013 0.07946 D16 -3.06316 0.00000 0.00000 0.00012 0.00012 -3.06304 D17 -3.06441 0.00000 0.00000 0.00009 0.00009 -3.06433 D18 0.07627 0.00000 0.00000 0.00008 0.00008 0.07635 D19 0.24984 0.00000 0.00000 0.00260 0.00259 0.25244 D20 2.16131 0.00000 0.00000 0.00227 0.00227 2.16358 D21 -0.99951 0.00000 0.00000 0.00219 0.00218 -0.99733 D22 -2.09843 0.00000 0.00000 0.00013 0.00013 -2.09830 D23 -0.18696 0.00000 0.00000 -0.00019 -0.00019 -0.18715 D24 2.93540 0.00000 0.00000 -0.00028 -0.00028 2.93512 D25 1.05724 0.00000 0.00000 0.00020 0.00020 1.05744 D26 2.96871 0.00000 0.00000 -0.00012 -0.00012 2.96859 D27 -0.19211 0.00000 0.00000 -0.00021 -0.00021 -0.19232 D28 2.36317 0.00000 0.00000 0.00031 0.00031 2.36349 D29 -0.75584 0.00000 0.00000 0.00036 0.00036 -0.75549 D30 0.26156 0.00000 0.00000 0.00034 0.00034 0.26190 D31 -2.85746 0.00000 0.00000 0.00038 0.00038 -2.85707 D32 -2.86033 0.00000 0.00000 0.00043 0.00043 -2.85991 D33 0.30384 0.00000 0.00000 0.00047 0.00047 0.30431 D34 -1.78997 0.00000 0.00000 -0.00020 -0.00020 -1.79017 D35 1.36586 0.00000 0.00000 -0.00019 -0.00019 1.36567 D36 0.01713 0.00000 0.00000 0.00013 0.00013 0.01726 D37 -3.11023 0.00000 0.00000 0.00014 0.00014 -3.11009 D38 3.13831 0.00000 0.00000 0.00004 0.00003 3.13834 D39 0.01095 0.00000 0.00000 0.00005 0.00005 0.01100 D40 3.13849 0.00000 0.00000 -0.00002 -0.00002 3.13846 D41 -0.00215 0.00000 0.00000 -0.00002 -0.00002 -0.00217 D42 0.01076 0.00000 0.00000 0.00004 0.00004 0.01081 D43 -3.12988 0.00000 0.00000 0.00005 0.00005 -3.12983 D44 -0.18260 0.00000 0.00000 -0.00028 -0.00028 -0.18288 D45 2.93692 0.00000 0.00000 -0.00032 -0.00032 2.93659 D46 2.97217 0.00000 0.00000 -0.00021 -0.00021 2.97195 D47 -0.19151 0.00000 0.00000 -0.00026 -0.00026 -0.19176 D48 0.00955 0.00000 0.00000 0.00002 0.00002 0.00958 D49 -3.13863 0.00000 0.00000 -0.00002 -0.00002 -3.13865 D50 -3.10860 0.00000 0.00000 0.00007 0.00007 -3.10853 D51 0.02640 0.00000 0.00000 0.00003 0.00003 0.02643 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.009978 0.001800 NO RMS Displacement 0.001771 0.001200 NO Predicted change in Energy=-1.516108D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.645835 -0.771148 0.638948 2 8 0 -2.572169 0.011041 1.806128 3 8 0 -2.568334 -2.132175 0.292347 4 6 0 1.417164 2.128723 0.266504 5 6 0 0.916420 1.153659 1.048852 6 6 0 1.010379 -0.268297 0.673258 7 6 0 2.084912 0.539591 -1.458846 8 6 0 2.060662 1.806794 -1.003180 9 1 0 1.363970 3.179089 0.547820 10 1 0 0.431539 1.372838 2.001279 11 1 0 2.557831 0.279981 -2.405510 12 1 0 2.512566 2.628359 -1.556256 13 6 0 1.458873 -0.566533 -0.713132 14 6 0 1.288541 -1.768180 -1.287272 15 1 0 0.809487 -2.604329 -0.797538 16 6 0 0.721566 -1.229148 1.565562 17 1 0 0.397721 -1.022834 2.576162 18 1 0 0.799609 -2.286382 1.356000 19 1 0 1.611573 -1.998688 -2.291406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406967 0.000000 3 O 1.406604 2.623914 0.000000 4 C 5.005590 4.771771 5.834391 0.000000 5 C 4.069713 3.748239 4.848971 1.346686 0.000000 6 C 3.690791 3.767767 4.052940 2.465082 1.473722 7 C 5.338422 5.712077 5.644264 2.438865 2.833902 8 C 5.611906 5.707895 6.214618 1.459392 2.438588 9 H 5.629495 5.207019 6.613457 1.088686 2.133940 10 H 3.990345 3.303761 4.919838 2.133603 1.090994 11 H 6.119783 6.642825 6.274910 3.443636 3.923029 12 H 6.556270 6.634041 7.203858 2.184490 3.392493 13 C 4.326502 4.788483 4.436285 2.868071 2.521488 14 C 4.492629 5.257360 4.183679 4.197216 3.759400 15 H 4.166930 5.005481 3.580567 4.889094 4.188444 16 C 3.522466 3.527695 3.641425 3.666975 2.445961 17 H 3.616543 3.237607 3.904349 4.038081 2.709031 18 H 3.831603 4.104834 3.535277 4.589284 3.455700 19 H 5.312189 6.191324 4.915813 4.859652 4.645196 6 7 8 9 10 6 C 0.000000 7 C 2.520550 0.000000 8 C 2.866975 1.346857 0.000000 9 H 3.467741 3.393143 2.184988 0.000000 10 H 2.189068 3.924335 3.445161 2.498902 0.000000 11 H 3.489131 1.089598 2.131869 4.307237 5.013506 12 H 3.951950 2.134321 1.088613 2.459617 4.308487 13 C 1.487337 1.473609 2.465555 3.953314 3.490645 14 C 2.484090 2.447335 3.668422 5.277189 4.627636 15 H 2.767788 3.456627 4.589743 5.963670 4.877918 16 C 1.342704 3.759547 4.196256 4.569577 2.654109 17 H 2.136754 4.644252 4.856322 4.764867 2.463915 18 H 2.140848 4.190643 4.889793 5.553650 3.733865 19 H 3.484956 2.712944 4.042636 5.910320 5.584515 11 12 13 14 15 11 H 0.000000 12 H 2.497631 0.000000 13 C 2.188250 3.468207 0.000000 14 C 2.656411 4.571667 1.342611 0.000000 15 H 3.736512 5.554921 2.140430 1.080961 0.000000 16 C 4.628040 5.275774 2.484981 2.958155 2.735525 17 H 5.583947 5.905985 3.486218 4.034257 3.748671 18 H 4.881242 5.964070 2.770166 2.737604 2.176905 19 H 2.469971 4.770932 2.136664 1.079707 1.800495 16 17 18 19 16 C 0.000000 17 H 1.081089 0.000000 18 H 1.080625 1.801905 0.000000 19 H 4.032432 5.110670 3.747749 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 16 0 2.570607 -0.204276 -0.626115 2 8 0 2.577407 -1.436483 0.052983 3 8 0 2.905851 1.134623 -0.355015 4 6 0 -2.179861 -1.719788 -0.187705 5 6 0 -1.132173 -1.379285 0.586872 6 6 0 -0.797467 0.028698 0.865105 7 6 0 -2.704915 0.611266 -0.676137 8 6 0 -3.017283 -0.693043 -0.799541 9 1 0 -2.440034 -2.758777 -0.382769 10 1 0 -0.493722 -2.131010 1.053300 11 1 0 -3.315942 1.392091 -1.128001 12 1 0 -3.893033 -1.027521 -1.352953 13 6 0 -1.510137 1.057804 0.061855 14 6 0 -1.089661 2.330031 -0.023258 15 1 0 -0.204547 2.703538 0.472266 16 6 0 0.094353 0.341288 1.818939 17 1 0 0.615322 -0.398930 2.410059 18 1 0 0.357855 1.354755 2.085773 19 1 0 -1.598812 3.087323 -0.600355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5144218 0.5598783 0.4839222 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 321.2503992166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000502 -0.000042 -0.000017 Ang= -0.06 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) = -0.141211338990E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9996 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 16 -0.000002176 -0.000033864 -0.000036358 2 8 0.000002328 0.000023556 0.000033221 3 8 -0.000000681 0.000010272 0.000002648 4 6 -0.000001086 -0.000008568 0.000002359 5 6 -0.000000026 0.000005446 -0.000000337 6 6 0.000004546 0.000009691 0.000000459 7 6 0.000000041 0.000004543 0.000000147 8 6 -0.000000368 -0.000002885 -0.000004485 9 1 0.000001192 0.000000194 0.000000335 10 1 -0.000002282 -0.000006302 0.000001082 11 1 0.000000431 -0.000001092 0.000000041 12 1 0.000000156 0.000000339 0.000000244 13 6 -0.000001735 -0.000001810 0.000001936 14 6 0.000000092 0.000000224 0.000000606 15 1 0.000000327 -0.000000236 -0.000000511 16 6 -0.000000330 0.000001771 -0.000001600 17 1 0.000000484 -0.000000661 -0.000000110 18 1 -0.000000462 -0.000000122 0.000000265 19 1 -0.000000448 -0.000000494 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036358 RMS 0.000008975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038960 RMS 0.000004333 Search for a saddle point. Step number 72 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00029 0.00018 0.00031 0.00048 0.00093 Eigenvalues --- 0.00166 0.00251 0.00771 0.00904 0.01272 Eigenvalues --- 0.01652 0.01822 0.01854 0.01931 0.02127 Eigenvalues --- 0.02443 0.02632 0.03224 0.04256 0.04681 Eigenvalues --- 0.07732 0.08580 0.08655 0.10086 0.10773 Eigenvalues --- 0.10961 0.11136 0.11316 0.11560 0.11893 Eigenvalues --- 0.13840 0.14853 0.18043 0.26012 0.26777 Eigenvalues --- 0.26998 0.27037 0.27438 0.27789 0.27926 Eigenvalues --- 0.28415 0.32739 0.35948 0.39275 0.41897 Eigenvalues --- 0.46547 0.51360 0.53002 0.63789 0.76269 Eigenvalues --- 0.78234 Eigenvectors required to have negative eigenvalues: R3 R4 D34 D35 D9 1 -0.56814 0.41625 0.24260 0.24197 -0.24127 D12 A13 A14 D29 A9 1 -0.24081 -0.20643 0.17213 -0.16946 -0.16734 RFO step: Lambda0=1.167832121D-11 Lambda=-1.12047120D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062305 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65878 0.00004 0.00000 0.00010 0.00010 2.65888 R2 2.65810 -0.00001 0.00000 -0.00002 -0.00002 2.65807 R3 7.08315 0.00000 0.00000 -0.00177 -0.00177 7.08137 R4 7.65895 0.00000 0.00000 -0.00070 -0.00070 7.65825 R5 2.54487 0.00000 0.00000 -0.00002 -0.00002 2.54485 R6 2.75785 0.00000 0.00000 0.00001 0.00001 2.75786 R7 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R8 2.78493 -0.00001 0.00000 -0.00001 -0.00001 2.78492 R9 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R10 2.81066 0.00000 0.00000 -0.00001 -0.00001 2.81065 R11 2.53734 0.00000 0.00000 0.00000 0.00000 2.53734 R12 2.54519 0.00000 0.00000 -0.00001 -0.00001 2.54518 R13 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R14 2.78472 0.00000 0.00000 0.00000 0.00000 2.78472 R15 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R16 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R19 2.04296 0.00000 0.00000 -0.00001 -0.00001 2.04296 R20 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 A1 2.40306 0.00000 0.00000 -0.00001 -0.00001 2.40305 A2 1.62142 0.00000 0.00000 0.00039 0.00039 1.62181 A3 1.13791 0.00000 0.00000 0.00011 0.00011 1.13802 A4 2.10559 0.00000 0.00000 0.00002 0.00002 2.10561 A5 2.12973 0.00000 0.00000 0.00000 0.00000 2.12972 A6 2.04787 0.00000 0.00000 -0.00002 -0.00002 2.04785 A7 2.32426 0.00000 0.00000 -0.00089 -0.00089 2.32336 A8 1.38645 0.00000 0.00000 0.00038 0.00038 1.38683 A9 1.01363 0.00000 0.00000 0.00033 0.00033 1.01396 A10 2.12568 0.00000 0.00000 -0.00003 -0.00003 2.12565 A11 2.12581 0.00001 0.00000 0.00008 0.00008 2.12589 A12 2.03160 0.00000 0.00000 -0.00005 -0.00005 2.03155 A13 1.99477 0.00000 0.00000 -0.00010 -0.00010 1.99467 A14 1.65734 0.00000 0.00000 -0.00010 -0.00010 1.65725 A15 1.09666 0.00000 0.00000 0.00015 0.00015 1.09681 A16 2.03785 0.00000 0.00000 0.00003 0.00003 2.03789 A17 2.10295 0.00000 0.00000 -0.00001 -0.00001 2.10293 A18 2.14221 0.00000 0.00000 -0.00002 -0.00002 2.14219 A19 2.12460 0.00000 0.00000 0.00001 0.00001 2.12461 A20 2.12631 0.00000 0.00000 -0.00001 -0.00001 2.12630 A21 2.03220 0.00000 0.00000 -0.00001 -0.00001 2.03220 A22 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A23 2.04719 0.00000 0.00000 -0.00001 -0.00001 2.04718 A24 2.13022 0.00000 0.00000 0.00001 0.00001 2.13023 A25 2.03677 0.00000 0.00000 -0.00001 -0.00001 2.03676 A26 2.14101 0.00000 0.00000 0.00001 0.00001 2.14102 A27 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A28 2.15891 0.00000 0.00000 0.00000 0.00000 2.15892 A29 2.15414 0.00000 0.00000 0.00001 0.00001 2.15414 A30 1.97012 0.00000 0.00000 -0.00001 -0.00001 1.97011 A31 2.15208 0.00000 0.00000 0.00001 0.00001 2.15209 A32 2.16001 0.00000 0.00000 0.00001 0.00001 2.16002 A33 1.97102 0.00000 0.00000 -0.00001 -0.00001 1.97101 D1 1.80569 0.00000 0.00000 -0.00060 -0.00060 1.80509 D2 -1.45654 0.00000 0.00000 0.00032 0.00032 -1.45622 D3 1.44061 0.00000 0.00000 0.00097 0.00097 1.44158 D4 -0.72446 0.00000 0.00000 0.00100 0.00100 -0.72347 D5 -3.00167 0.00000 0.00000 0.00169 0.00169 -2.99998 D6 0.00948 0.00000 0.00000 0.00124 0.00124 0.01072 D7 -2.12584 0.00000 0.00000 0.00129 0.00129 -2.12455 D8 1.98534 0.00000 0.00000 0.00130 0.00130 1.98664 D9 -1.84552 0.00000 0.00000 0.00032 0.00032 -1.84520 D10 0.01509 0.00000 0.00000 0.00008 0.00008 0.01517 D11 -3.14141 0.00000 0.00000 0.00013 0.00013 -3.14128 D12 1.29838 0.00000 0.00000 0.00030 0.00030 1.29868 D13 -3.12420 0.00000 0.00000 0.00006 0.00006 -3.12414 D14 0.00249 0.00000 0.00000 0.00011 0.00011 0.00259 D15 0.07946 0.00000 0.00000 -0.00006 -0.00006 0.07941 D16 -3.06304 0.00000 0.00000 -0.00006 -0.00006 -3.06310 D17 -3.06433 0.00000 0.00000 -0.00004 -0.00004 -3.06437 D18 0.07635 0.00000 0.00000 -0.00004 -0.00004 0.07631 D19 0.25244 0.00000 0.00000 -0.00071 -0.00071 0.25173 D20 2.16358 0.00000 0.00000 -0.00088 -0.00088 2.16270 D21 -0.99733 0.00000 0.00000 -0.00084 -0.00084 -0.99817 D22 -2.09830 0.00000 0.00000 0.00014 0.00014 -2.09815 D23 -0.18715 0.00000 0.00000 -0.00003 -0.00003 -0.18718 D24 2.93512 0.00000 0.00000 0.00001 0.00001 2.93513 D25 1.05744 0.00000 0.00000 0.00010 0.00010 1.05754 D26 2.96859 0.00000 0.00000 -0.00007 -0.00007 2.96851 D27 -0.19232 0.00000 0.00000 -0.00003 -0.00003 -0.19236 D28 2.36349 0.00000 0.00000 -0.00021 -0.00021 2.36328 D29 -0.75549 0.00000 0.00000 -0.00023 -0.00023 -0.75572 D30 0.26190 0.00000 0.00000 -0.00004 -0.00004 0.26185 D31 -2.85707 0.00000 0.00000 -0.00007 -0.00007 -2.85714 D32 -2.85991 0.00000 0.00000 -0.00009 -0.00009 -2.85999 D33 0.30431 0.00000 0.00000 -0.00011 -0.00011 0.30420 D34 -1.79017 0.00000 0.00000 -0.00001 -0.00001 -1.79018 D35 1.36567 0.00000 0.00000 -0.00002 -0.00002 1.36565 D36 0.01726 0.00000 0.00000 -0.00004 -0.00004 0.01721 D37 -3.11009 0.00000 0.00000 -0.00006 -0.00006 -3.11015 D38 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D39 0.01100 0.00000 0.00000 -0.00001 -0.00001 0.01099 D40 3.13846 0.00000 0.00000 0.00001 0.00001 3.13847 D41 -0.00217 0.00000 0.00000 0.00001 0.00001 -0.00217 D42 0.01081 0.00000 0.00000 -0.00002 -0.00002 0.01079 D43 -3.12983 0.00000 0.00000 -0.00002 -0.00002 -3.12985 D44 -0.18288 0.00000 0.00000 0.00008 0.00008 -0.18280 D45 2.93659 0.00000 0.00000 0.00010 0.00010 2.93669 D46 2.97195 0.00000 0.00000 0.00005 0.00005 2.97200 D47 -0.19176 0.00000 0.00000 0.00007 0.00007 -0.19169 D48 0.00958 0.00000 0.00000 -0.00001 -0.00001 0.00957 D49 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13864 D50 -3.10853 0.00000 0.00000 -0.00003 -0.00003 -3.10856 D51 0.02643 0.00000 0.00000 -0.00002 -0.00002 0.02641 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003353 0.001800 NO RMS Displacement 0.000623 0.001200 YES Predicted change in Energy=-5.594332D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.645538 -0.770724 0.637922 2 8 0 -2.572138 0.012699 1.804354 3 8 0 -2.567902 -2.132095 0.292754 4 6 0 1.416999 2.128574 0.266747 5 6 0 0.916507 1.153441 1.049156 6 6 0 1.010550 -0.268474 0.673458 7 6 0 2.084463 0.539614 -1.458875 8 6 0 2.060196 1.806784 -1.003131 9 1 0 1.363807 3.178922 0.548139 10 1 0 0.431742 1.372462 2.001680 11 1 0 2.557160 0.280095 -2.405676 12 1 0 2.511860 2.628436 -1.556275 13 6 0 1.458765 -0.566622 -0.713039 14 6 0 1.288505 -1.768290 -1.287156 15 1 0 0.809719 -2.604534 -0.797324 16 6 0 0.722004 -1.229399 1.565770 17 1 0 0.398364 -1.023178 2.576451 18 1 0 0.800069 -2.286618 1.356132 19 1 0 1.611339 -1.998733 -2.291367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407019 0.000000 3 O 1.406591 2.623946 0.000000 4 C 5.004788 4.770155 5.833816 0.000000 5 C 4.069359 3.747300 4.848505 1.346677 0.000000 6 C 3.690596 3.767444 4.052572 2.465047 1.473715 7 C 5.337270 5.710537 5.643646 2.438867 2.833924 8 C 5.610751 5.706069 6.213966 1.459397 2.438598 9 H 5.628731 5.205258 6.612901 1.088688 2.133933 10 H 3.990329 3.303208 4.919371 2.133643 1.090995 11 H 6.118478 6.641201 6.274269 3.443644 3.923052 12 H 6.554962 6.631963 7.203162 2.184488 3.392496 13 C 4.325743 4.787594 4.435806 2.868066 2.521506 14 C 4.491966 5.256797 4.183342 4.197222 3.759421 15 H 4.166724 5.005555 3.580474 4.889105 4.188468 16 C 3.523013 3.528611 3.641278 3.666942 2.445946 17 H 3.617592 3.239299 3.904319 4.038056 2.709017 18 H 3.832227 4.106037 3.535234 4.589257 3.455691 19 H 5.311284 6.190498 4.915438 4.859669 4.645222 6 7 8 9 10 6 C 0.000000 7 C 2.520544 0.000000 8 C 2.866951 1.346853 0.000000 9 H 3.467714 3.393139 2.184984 0.000000 10 H 2.189033 3.924356 3.445198 2.498965 0.000000 11 H 3.489126 1.089598 2.131874 4.307239 5.013527 12 H 3.951927 2.134322 1.088613 2.459596 4.308527 13 C 1.487334 1.473611 2.465548 3.953313 3.490633 14 C 2.484092 2.447337 3.668424 5.277204 4.627614 15 H 2.767798 3.456630 4.589747 5.963694 4.877887 16 C 1.342705 3.759546 4.196239 4.569550 2.654044 17 H 2.136757 4.644256 4.856313 4.764848 2.463852 18 H 2.140852 4.190647 4.889783 5.553628 3.733800 19 H 3.484958 2.712950 4.042646 5.910345 5.584502 11 12 13 14 15 11 H 0.000000 12 H 2.497646 0.000000 13 C 2.188246 3.468205 0.000000 14 C 2.656399 4.571675 1.342612 0.000000 15 H 3.736500 5.554931 2.140432 1.080961 0.000000 16 C 4.628040 5.275759 2.484967 2.958127 2.735489 17 H 5.583951 5.905977 3.486207 4.034229 3.748634 18 H 4.881248 5.964066 2.770150 2.737554 2.176817 19 H 2.469960 4.770953 2.136666 1.079707 1.800488 16 17 18 19 16 C 0.000000 17 H 1.081086 0.000000 18 H 1.080626 1.801895 0.000000 19 H 4.032406 5.110643 3.747704 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 16 0 2.570148 -0.204379 -0.626227 2 8 0 2.576324 -1.437040 0.052162 3 8 0 2.905845 1.134213 -0.354240 4 6 0 -2.179430 -1.719807 -0.187037 5 6 0 -1.132044 -1.378960 0.587783 6 6 0 -0.797464 0.029154 0.865466 7 6 0 -2.704226 0.611012 -0.676884 8 6 0 -3.016561 -0.693350 -0.799767 9 1 0 -2.439573 -2.758885 -0.381672 10 1 0 -0.493711 -2.130417 1.054808 11 1 0 -3.315031 1.391630 -1.129405 12 1 0 -3.892068 -1.028100 -1.353400 13 6 0 -1.509781 1.057896 0.061442 14 6 0 -1.089298 2.330097 -0.024033 15 1 0 -0.204427 2.703849 0.471738 16 6 0 0.093994 0.342196 1.819491 17 1 0 0.614716 -0.397732 2.411185 18 1 0 0.357432 1.355788 2.085919 19 1 0 -1.598200 3.087127 -0.601692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5140439 0.5600423 0.4840672 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 321.2573613206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 0.000023 0.000028 Ang= 0.02 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) = -0.141211388303E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9996 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 16 0.000000276 0.000009503 0.000008953 2 8 -0.000000578 -0.000007337 -0.000009467 3 8 0.000000002 -0.000002310 0.000000492 4 6 0.000000241 0.000003344 -0.000000871 5 6 -0.000000610 -0.000001869 -0.000000061 6 6 -0.000001246 -0.000001172 0.000000482 7 6 0.000000540 -0.000001178 -0.000000511 8 6 0.000000453 0.000001177 0.000000502 9 1 -0.000000258 0.000000045 -0.000000121 10 1 0.000000934 0.000000383 0.000000291 11 1 -0.000000104 0.000000176 0.000000011 12 1 -0.000000005 -0.000000014 -0.000000008 13 6 0.000000441 -0.000000266 0.000000112 14 6 -0.000000420 0.000000032 0.000000071 15 1 -0.000000023 0.000000033 0.000000023 16 6 0.000000369 -0.000000644 0.000000156 17 1 -0.000000100 -0.000000026 -0.000000027 18 1 0.000000009 0.000000049 -0.000000024 19 1 0.000000077 0.000000075 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009503 RMS 0.000002460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011366 RMS 0.000001241 Search for a saddle point. Step number 73 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00029 0.00002 0.00033 0.00049 0.00093 Eigenvalues --- 0.00162 0.00250 0.00775 0.00904 0.01273 Eigenvalues --- 0.01654 0.01822 0.01855 0.01931 0.02128 Eigenvalues --- 0.02443 0.02632 0.03224 0.04255 0.04681 Eigenvalues --- 0.07735 0.08580 0.08655 0.10089 0.10773 Eigenvalues --- 0.10961 0.11136 0.11317 0.11561 0.11893 Eigenvalues --- 0.13841 0.14853 0.18043 0.26013 0.26777 Eigenvalues --- 0.26998 0.27037 0.27439 0.27789 0.27926 Eigenvalues --- 0.28415 0.32745 0.35948 0.39297 0.41912 Eigenvalues --- 0.46548 0.51361 0.53002 0.63789 0.76269 Eigenvalues --- 0.78234 Eigenvectors required to have negative eigenvalues: R3 R4 D34 D35 D9 1 -0.60836 0.38749 0.24184 0.24053 -0.23878 D12 A13 A14 D29 A9 1 -0.23777 -0.20478 0.17225 -0.16305 -0.16002 RFO step: Lambda0=1.497952901D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116948 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65888 -0.00001 0.00000 -0.00011 -0.00011 2.65877 R2 2.65807 0.00000 0.00000 0.00004 0.00004 2.65811 R3 7.08137 0.00000 0.00000 -0.00312 -0.00312 7.07825 R4 7.65825 0.00000 0.00000 -0.00318 -0.00318 7.65507 R5 2.54485 0.00000 0.00000 0.00002 0.00002 2.54487 R6 2.75786 0.00000 0.00000 0.00000 0.00000 2.75786 R7 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R8 2.78492 0.00000 0.00000 0.00001 0.00001 2.78493 R9 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R10 2.81065 0.00000 0.00000 0.00000 0.00000 2.81066 R11 2.53734 0.00000 0.00000 0.00000 0.00000 2.53734 R12 2.54518 0.00000 0.00000 0.00002 0.00002 2.54520 R13 2.05904 0.00000 0.00000 -0.00001 -0.00001 2.05904 R14 2.78472 0.00000 0.00000 0.00000 0.00000 2.78472 R15 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R16 2.53717 0.00000 0.00000 0.00000 0.00000 2.53716 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R19 2.04296 0.00000 0.00000 -0.00001 -0.00001 2.04295 R20 2.04209 0.00000 0.00000 0.00001 0.00001 2.04209 A1 2.40305 0.00000 0.00000 -0.00001 -0.00001 2.40304 A2 1.62181 0.00000 0.00000 0.00043 0.00043 1.62225 A3 1.13802 0.00000 0.00000 0.00033 0.00033 1.13835 A4 2.10561 0.00000 0.00000 -0.00003 -0.00003 2.10558 A5 2.12972 0.00000 0.00000 0.00000 0.00000 2.12973 A6 2.04785 0.00000 0.00000 0.00002 0.00002 2.04787 A7 2.32336 0.00000 0.00000 -0.00143 -0.00143 2.32193 A8 1.38683 0.00000 0.00000 0.00053 0.00053 1.38736 A9 1.01396 0.00000 0.00000 0.00069 0.00069 1.01465 A10 2.12565 0.00000 0.00000 0.00001 0.00001 2.12567 A11 2.12589 0.00000 0.00000 -0.00003 -0.00003 2.12586 A12 2.03155 0.00000 0.00000 0.00002 0.00002 2.03157 A13 1.99467 0.00000 0.00000 0.00019 0.00018 1.99486 A14 1.65725 0.00000 0.00000 -0.00008 -0.00008 1.65717 A15 1.09681 0.00000 0.00000 -0.00002 -0.00002 1.09680 A16 2.03789 0.00000 0.00000 -0.00004 -0.00004 2.03785 A17 2.10293 0.00000 0.00000 0.00003 0.00003 2.10297 A18 2.14219 0.00000 0.00000 0.00001 0.00001 2.14220 A19 2.12461 0.00000 0.00000 0.00000 0.00000 2.12461 A20 2.12630 0.00000 0.00000 -0.00001 -0.00001 2.12629 A21 2.03220 0.00000 0.00000 0.00001 0.00001 2.03221 A22 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A23 2.04718 0.00000 0.00000 0.00001 0.00001 2.04718 A24 2.13023 0.00000 0.00000 0.00000 0.00000 2.13022 A25 2.03676 0.00000 0.00000 -0.00002 -0.00002 2.03674 A26 2.14102 0.00000 0.00000 -0.00001 -0.00001 2.14101 A27 2.10518 0.00000 0.00000 0.00003 0.00003 2.10521 A28 2.15892 0.00000 0.00000 -0.00001 -0.00001 2.15891 A29 2.15414 0.00000 0.00000 0.00000 0.00000 2.15414 A30 1.97011 0.00000 0.00000 0.00001 0.00001 1.97012 A31 2.15209 0.00000 0.00000 0.00000 0.00000 2.15209 A32 2.16002 0.00000 0.00000 -0.00001 -0.00001 2.16001 A33 1.97101 0.00000 0.00000 0.00000 0.00000 1.97101 D1 1.80509 0.00000 0.00000 -0.00113 -0.00113 1.80396 D2 -1.45622 0.00000 0.00000 0.00022 0.00022 -1.45600 D3 1.44158 0.00000 0.00000 0.00234 0.00234 1.44392 D4 -0.72347 0.00000 0.00000 0.00237 0.00237 -0.72110 D5 -2.99998 0.00000 0.00000 0.00340 0.00340 -2.99658 D6 0.01072 0.00000 0.00000 0.00268 0.00268 0.01340 D7 -2.12455 0.00000 0.00000 0.00270 0.00270 -2.12184 D8 1.98664 0.00000 0.00000 0.00265 0.00265 1.98929 D9 -1.84520 0.00000 0.00000 0.00034 0.00034 -1.84486 D10 0.01517 0.00000 0.00000 -0.00009 -0.00009 0.01508 D11 -3.14128 0.00000 0.00000 -0.00007 -0.00007 -3.14135 D12 1.29868 0.00000 0.00000 0.00035 0.00035 1.29903 D13 -3.12414 0.00000 0.00000 -0.00008 -0.00008 -3.12421 D14 0.00259 0.00000 0.00000 -0.00006 -0.00006 0.00254 D15 0.07941 0.00000 0.00000 0.00018 0.00018 0.07959 D16 -3.06310 0.00000 0.00000 0.00017 0.00017 -3.06292 D17 -3.06437 0.00000 0.00000 0.00017 0.00017 -3.06419 D18 0.07631 0.00000 0.00000 0.00016 0.00016 0.07648 D19 0.25173 0.00000 0.00000 -0.00157 -0.00157 0.25016 D20 2.16270 0.00000 0.00000 -0.00158 -0.00158 2.16113 D21 -0.99817 0.00000 0.00000 -0.00165 -0.00165 -0.99981 D22 -2.09815 0.00000 0.00000 -0.00019 -0.00019 -2.09834 D23 -0.18718 0.00000 0.00000 -0.00019 -0.00019 -0.18738 D24 2.93513 0.00000 0.00000 -0.00027 -0.00027 2.93487 D25 1.05754 0.00000 0.00000 -0.00020 -0.00020 1.05734 D26 2.96851 0.00000 0.00000 -0.00021 -0.00021 2.96830 D27 -0.19236 0.00000 0.00000 -0.00028 -0.00028 -0.19264 D28 2.36328 0.00000 0.00000 0.00053 0.00052 2.36380 D29 -0.75572 0.00000 0.00000 0.00056 0.00056 -0.75515 D30 0.26185 0.00000 0.00000 0.00037 0.00037 0.26223 D31 -2.85714 0.00000 0.00000 0.00041 0.00041 -2.85673 D32 -2.85999 0.00000 0.00000 0.00045 0.00045 -2.85954 D33 0.30420 0.00000 0.00000 0.00048 0.00048 0.30468 D34 -1.79018 0.00000 0.00000 -0.00017 -0.00017 -1.79035 D35 1.36565 0.00000 0.00000 -0.00020 -0.00020 1.36545 D36 0.01721 0.00000 0.00000 0.00004 0.00004 0.01725 D37 -3.11015 0.00000 0.00000 0.00001 0.00001 -3.11014 D38 3.13834 0.00000 0.00000 -0.00004 -0.00004 3.13830 D39 0.01099 0.00000 0.00000 -0.00007 -0.00007 0.01092 D40 3.13847 0.00000 0.00000 -0.00002 -0.00002 3.13845 D41 -0.00217 0.00000 0.00000 -0.00001 -0.00001 -0.00218 D42 0.01079 0.00000 0.00000 0.00002 0.00002 0.01081 D43 -3.12985 0.00000 0.00000 0.00003 0.00003 -3.12982 D44 -0.18280 0.00000 0.00000 -0.00030 -0.00030 -0.18310 D45 2.93669 0.00000 0.00000 -0.00034 -0.00034 2.93635 D46 2.97200 0.00000 0.00000 -0.00026 -0.00026 2.97174 D47 -0.19169 0.00000 0.00000 -0.00030 -0.00030 -0.19199 D48 0.00957 0.00000 0.00000 0.00001 0.00001 0.00958 D49 -3.13864 0.00000 0.00000 0.00002 0.00002 -3.13862 D50 -3.10856 0.00000 0.00000 0.00005 0.00005 -3.10852 D51 0.02641 0.00000 0.00000 0.00006 0.00006 0.02647 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.006615 0.001800 NO RMS Displacement 0.001169 0.001200 YES Predicted change in Energy=-1.357478D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.644364 -0.770644 0.636239 2 8 0 -2.572235 0.015493 1.800853 3 8 0 -2.565825 -2.132801 0.294312 4 6 0 1.416698 2.128415 0.267079 5 6 0 0.916474 1.153172 1.049537 6 6 0 1.010618 -0.268723 0.673765 7 6 0 2.084024 0.539584 -1.458726 8 6 0 2.059789 1.806727 -1.002879 9 1 0 1.363366 3.178746 0.548498 10 1 0 0.431850 1.372118 2.002149 11 1 0 2.556624 0.280145 -2.405593 12 1 0 2.511393 2.628421 -1.556007 13 6 0 1.458370 -0.566699 -0.712921 14 6 0 1.287697 -1.768227 -1.287204 15 1 0 0.808877 -2.604457 -0.797377 16 6 0 0.722659 -1.229752 1.566151 17 1 0 0.399396 -1.023655 2.576972 18 1 0 0.800851 -2.286945 1.356417 19 1 0 1.610209 -1.998557 -2.291544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406961 0.000000 3 O 1.406611 2.623904 0.000000 4 C 5.003303 4.767440 5.832597 0.000000 5 C 4.068347 3.745648 4.847101 1.346686 0.000000 6 C 3.689475 3.766689 4.050891 2.465069 1.473721 7 C 5.335094 5.707913 5.642330 2.438875 2.833910 8 C 5.608797 5.703076 6.212801 1.459398 2.438589 9 H 5.627368 5.202261 6.611784 1.088686 2.133940 10 H 3.990017 3.302345 4.918051 2.133630 1.090994 11 H 6.116141 6.638481 6.273060 3.443648 3.923034 12 H 6.552970 6.628663 7.202157 2.184492 3.392490 13 C 4.323685 4.785790 4.434112 2.868061 2.521481 14 C 4.489533 5.255171 4.181356 4.197172 3.759353 15 H 4.164492 5.004684 3.578108 4.889027 4.188370 16 C 3.523117 3.530162 3.639670 3.666955 2.445973 17 H 3.618692 3.242342 3.902984 4.038075 2.709060 18 H 3.832405 4.108096 3.533601 4.589262 3.455713 19 H 5.308585 6.188453 4.913648 4.859619 4.645157 6 7 8 9 10 6 C 0.000000 7 C 2.520531 0.000000 8 C 2.866947 1.346861 0.000000 9 H 3.467732 3.393151 2.184997 0.000000 10 H 2.189050 3.924340 3.445180 2.498945 0.000000 11 H 3.489103 1.089595 2.131878 4.307251 5.013508 12 H 3.951918 2.134326 1.088613 2.459627 4.308511 13 C 1.487336 1.473610 2.465548 3.953297 3.490611 14 C 2.484086 2.447355 3.668414 5.277127 4.627536 15 H 2.767781 3.456642 4.589723 5.963579 4.877771 16 C 1.342702 3.759487 4.196193 4.569571 2.654128 17 H 2.136753 4.644195 4.856264 4.764884 2.463981 18 H 2.140849 4.190564 4.889719 5.553642 3.733882 19 H 3.484952 2.712977 4.042643 5.910265 5.584423 11 12 13 14 15 11 H 0.000000 12 H 2.497648 0.000000 13 C 2.188251 3.468204 0.000000 14 C 2.656463 4.571673 1.342609 0.000000 15 H 3.736564 5.554916 2.140428 1.080963 0.000000 16 C 4.627956 5.275693 2.484971 2.958185 2.735601 17 H 5.583860 5.905904 3.486207 4.034269 3.748713 18 H 4.881128 5.963974 2.770152 2.737667 2.177087 19 H 2.470059 4.770961 2.136662 1.079706 1.800495 16 17 18 19 16 C 0.000000 17 H 1.081080 0.000000 18 H 1.080629 1.801895 0.000000 19 H 4.032446 5.110671 3.747779 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 16 0 2.568986 -0.204520 -0.626395 2 8 0 2.574292 -1.438375 0.049706 3 8 0 2.905485 1.133377 -0.351886 4 6 0 -2.179012 -1.719608 -0.185868 5 6 0 -1.131831 -1.378403 0.589086 6 6 0 -0.797072 0.029845 0.865902 7 6 0 -2.703164 0.610982 -0.677526 8 6 0 -3.015781 -0.693405 -0.799520 9 1 0 -2.439239 -2.758773 -0.379917 10 1 0 -0.493813 -2.129672 1.056842 11 1 0 -3.313685 1.391407 -1.130758 12 1 0 -3.891248 -1.028351 -1.353095 13 6 0 -1.508749 1.058111 0.060697 14 6 0 -1.087692 2.330044 -0.025898 15 1 0 -0.202779 2.703883 0.469737 16 6 0 0.093875 0.343437 1.820220 17 1 0 0.614097 -0.396135 2.412787 18 1 0 0.357369 1.357185 2.086012 19 1 0 -1.596132 3.086739 -0.604402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5137412 0.5604184 0.4843641 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 321.2788977284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 0.000000 0.000105 Ang= 0.02 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) = -0.141211292615E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9996 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 16 -0.000001491 -0.000038815 -0.000039354 2 8 0.000001569 0.000025461 0.000038008 3 8 -0.000001274 0.000012644 0.000001383 4 6 -0.000000162 -0.000009744 0.000003006 5 6 0.000000022 0.000004261 -0.000002268 6 6 0.000005971 0.000007477 0.000000824 7 6 -0.000001059 0.000008262 0.000001770 8 6 -0.000001469 -0.000006903 -0.000004099 9 1 0.000000980 -0.000000100 0.000000132 10 1 -0.000001861 -0.000001639 0.000000203 11 1 0.000000624 -0.000000786 0.000000278 12 1 0.000000095 0.000000058 0.000000225 13 6 -0.000001042 -0.000001144 0.000001140 14 6 0.000000502 0.000000632 0.000000140 15 1 0.000000094 -0.000000282 -0.000000122 16 6 -0.000001163 0.000001563 -0.000001509 17 1 0.000000434 -0.000000408 0.000000118 18 1 -0.000000381 -0.000000174 0.000000078 19 1 -0.000000388 -0.000000363 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039354 RMS 0.000009995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043876 RMS 0.000004821 Search for a saddle point. Step number 74 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00032 0.00009 0.00032 0.00048 0.00089 Eigenvalues --- 0.00150 0.00247 0.00775 0.00904 0.01274 Eigenvalues --- 0.01656 0.01823 0.01856 0.01931 0.02128 Eigenvalues --- 0.02443 0.02633 0.03224 0.04254 0.04681 Eigenvalues --- 0.07737 0.08580 0.08655 0.10092 0.10773 Eigenvalues --- 0.10962 0.11136 0.11317 0.11561 0.11895 Eigenvalues --- 0.13841 0.14853 0.18043 0.26014 0.26777 Eigenvalues --- 0.26998 0.27037 0.27439 0.27789 0.27926 Eigenvalues --- 0.28415 0.32749 0.35948 0.39336 0.41930 Eigenvalues --- 0.46550 0.51363 0.53002 0.63790 0.76269 Eigenvalues --- 0.78234 Eigenvectors required to have negative eigenvalues: R4 R3 D34 D35 D9 1 0.49204 -0.44486 0.24754 0.24725 -0.24490 D12 A13 A14 D29 D28 1 -0.24370 -0.20050 0.19468 -0.18089 -0.17282 RFO step: Lambda0=8.487303583D-10 Lambda=-2.11501214D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135820 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65877 0.00004 0.00000 0.00006 0.00006 2.65883 R2 2.65811 -0.00001 0.00000 -0.00002 -0.00002 2.65809 R3 7.07825 0.00000 0.00000 0.00491 0.00491 7.08315 R4 7.65507 0.00000 0.00000 0.00412 0.00412 7.65920 R5 2.54487 -0.00001 0.00000 -0.00001 -0.00001 2.54486 R6 2.75786 0.00000 0.00000 -0.00001 -0.00001 2.75785 R7 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R8 2.78493 0.00000 0.00000 -0.00001 -0.00001 2.78492 R9 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R10 2.81066 0.00000 0.00000 0.00000 0.00000 2.81066 R11 2.53734 0.00000 0.00000 0.00001 0.00001 2.53735 R12 2.54520 -0.00001 0.00000 -0.00001 -0.00001 2.54519 R13 2.05904 0.00000 0.00000 0.00001 0.00001 2.05904 R14 2.78472 0.00000 0.00000 0.00000 0.00000 2.78472 R15 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R16 2.53716 0.00000 0.00000 0.00001 0.00001 2.53717 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R19 2.04295 0.00000 0.00000 0.00001 0.00001 2.04296 R20 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04209 A1 2.40304 0.00000 0.00000 0.00002 0.00002 2.40306 A2 1.62225 0.00000 0.00000 -0.00051 -0.00051 1.62173 A3 1.13835 0.00000 0.00000 -0.00033 -0.00033 1.13801 A4 2.10558 0.00000 0.00000 0.00002 0.00002 2.10560 A5 2.12973 0.00000 0.00000 0.00000 0.00000 2.12972 A6 2.04787 0.00000 0.00000 -0.00001 -0.00001 2.04786 A7 2.32193 0.00000 0.00000 0.00156 0.00156 2.32349 A8 1.38736 0.00000 0.00000 -0.00071 -0.00071 1.38665 A9 1.01465 0.00000 0.00000 -0.00062 -0.00062 1.01403 A10 2.12567 0.00000 0.00000 0.00001 0.00001 2.12568 A11 2.12586 0.00000 0.00000 0.00000 0.00000 2.12586 A12 2.03157 0.00000 0.00000 -0.00001 -0.00002 2.03156 A13 1.99486 0.00000 0.00000 0.00003 0.00003 1.99488 A14 1.65717 0.00000 0.00000 0.00027 0.00027 1.65744 A15 1.09680 0.00000 0.00000 -0.00039 -0.00039 1.09640 A16 2.03785 0.00000 0.00000 0.00004 0.00004 2.03789 A17 2.10297 0.00000 0.00000 -0.00005 -0.00005 2.10292 A18 2.14220 0.00000 0.00000 0.00000 0.00000 2.14220 A19 2.12461 0.00000 0.00000 -0.00001 -0.00001 2.12460 A20 2.12629 0.00000 0.00000 0.00002 0.00002 2.12631 A21 2.03221 0.00000 0.00000 -0.00001 -0.00001 2.03220 A22 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A23 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A24 2.13022 0.00000 0.00000 0.00000 0.00000 2.13022 A25 2.03674 0.00000 0.00000 0.00003 0.00003 2.03678 A26 2.14101 0.00000 0.00000 0.00001 0.00001 2.14102 A27 2.10521 0.00000 0.00000 -0.00004 -0.00004 2.10517 A28 2.15891 0.00000 0.00000 0.00001 0.00001 2.15892 A29 2.15414 0.00000 0.00000 0.00000 0.00000 2.15414 A30 1.97012 0.00000 0.00000 -0.00001 -0.00001 1.97011 A31 2.15209 0.00000 0.00000 -0.00001 -0.00001 2.15208 A32 2.16001 0.00000 0.00000 0.00001 0.00001 2.16002 A33 1.97101 0.00000 0.00000 0.00000 0.00000 1.97101 D1 1.80396 0.00000 0.00000 0.00125 0.00125 1.80520 D2 -1.45600 0.00000 0.00000 -0.00049 -0.00049 -1.45649 D3 1.44392 0.00000 0.00000 -0.00220 -0.00220 1.44172 D4 -0.72110 0.00000 0.00000 -0.00214 -0.00214 -0.72323 D5 -2.99658 0.00000 0.00000 -0.00328 -0.00328 -2.99986 D6 0.01340 0.00000 0.00000 -0.00251 -0.00251 0.01089 D7 -2.12184 0.00000 0.00000 -0.00273 -0.00274 -2.12458 D8 1.98929 0.00000 0.00000 -0.00268 -0.00268 1.98660 D9 -1.84486 0.00000 0.00000 -0.00025 -0.00025 -1.84511 D10 0.01508 0.00000 0.00000 0.00003 0.00003 0.01512 D11 -3.14135 0.00000 0.00000 0.00003 0.00003 -3.14133 D12 1.29903 0.00000 0.00000 -0.00025 -0.00025 1.29878 D13 -3.12421 0.00000 0.00000 0.00003 0.00003 -3.12418 D14 0.00254 0.00000 0.00000 0.00003 0.00003 0.00256 D15 0.07959 0.00000 0.00000 -0.00023 -0.00023 0.07937 D16 -3.06292 0.00000 0.00000 -0.00022 -0.00022 -3.06314 D17 -3.06419 0.00000 0.00000 -0.00022 -0.00022 -3.06442 D18 0.07648 0.00000 0.00000 -0.00022 -0.00022 0.07626 D19 0.25016 0.00000 0.00000 0.00141 0.00141 0.25157 D20 2.16113 0.00000 0.00000 0.00181 0.00181 2.16294 D21 -0.99981 0.00000 0.00000 0.00188 0.00188 -0.99793 D22 -2.09834 0.00000 0.00000 -0.00002 -0.00002 -2.09836 D23 -0.18738 0.00000 0.00000 0.00038 0.00038 -0.18700 D24 2.93487 0.00000 0.00000 0.00045 0.00045 2.93532 D25 1.05734 0.00000 0.00000 -0.00001 -0.00001 1.05732 D26 2.96830 0.00000 0.00000 0.00038 0.00038 2.96869 D27 -0.19264 0.00000 0.00000 0.00046 0.00046 -0.19218 D28 2.36380 0.00000 0.00000 -0.00038 -0.00038 2.36343 D29 -0.75515 0.00000 0.00000 -0.00044 -0.00044 -0.75559 D30 0.26223 0.00000 0.00000 -0.00060 -0.00060 0.26163 D31 -2.85673 0.00000 0.00000 -0.00066 -0.00066 -2.85739 D32 -2.85954 0.00000 0.00000 -0.00067 -0.00067 -2.86021 D33 0.30468 0.00000 0.00000 -0.00073 -0.00073 0.30395 D34 -1.79035 0.00000 0.00000 0.00009 0.00009 -1.79026 D35 1.36545 0.00000 0.00000 0.00013 0.00013 1.36558 D36 0.01725 0.00000 0.00000 -0.00005 -0.00005 0.01720 D37 -3.11014 0.00000 0.00000 -0.00001 -0.00001 -3.11015 D38 3.13830 0.00000 0.00000 0.00003 0.00003 3.13833 D39 0.01092 0.00000 0.00000 0.00006 0.00006 0.01098 D40 3.13845 0.00000 0.00000 0.00001 0.00001 3.13846 D41 -0.00218 0.00000 0.00000 0.00001 0.00001 -0.00217 D42 0.01081 0.00000 0.00000 -0.00003 -0.00003 0.01078 D43 -3.12982 0.00000 0.00000 -0.00003 -0.00003 -3.12985 D44 -0.18310 0.00000 0.00000 0.00044 0.00044 -0.18266 D45 2.93635 0.00000 0.00000 0.00050 0.00050 2.93685 D46 2.97174 0.00000 0.00000 0.00040 0.00040 2.97215 D47 -0.19199 0.00000 0.00000 0.00046 0.00046 -0.19153 D48 0.00958 0.00000 0.00000 -0.00001 -0.00001 0.00957 D49 -3.13862 0.00000 0.00000 -0.00002 -0.00002 -3.13864 D50 -3.10852 0.00000 0.00000 -0.00007 -0.00007 -3.10859 D51 0.02647 0.00000 0.00000 -0.00008 -0.00008 0.02639 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007154 0.001800 NO RMS Displacement 0.001359 0.001200 NO Predicted change in Energy=-1.014510D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.645946 -0.771212 0.638307 2 8 0 -2.572722 0.012327 1.804638 3 8 0 -2.568229 -2.132624 0.293286 4 6 0 1.417280 2.128664 0.266725 5 6 0 0.916708 1.153546 1.049107 6 6 0 1.010528 -0.268371 0.673349 7 6 0 2.084584 0.539680 -1.458939 8 6 0 2.060415 1.806850 -1.003174 9 1 0 1.364204 3.179005 0.548163 10 1 0 0.432023 1.372604 2.001663 11 1 0 2.557232 0.280159 -2.405765 12 1 0 2.512114 2.628476 -1.556326 13 6 0 1.458852 -0.566539 -0.713109 14 6 0 1.288679 -1.768232 -1.287204 15 1 0 0.809895 -2.604481 -0.797381 16 6 0 0.721693 -1.229274 1.565593 17 1 0 0.397986 -1.023027 2.576247 18 1 0 0.799578 -2.286500 1.355925 19 1 0 1.611599 -1.998689 -2.291385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406991 0.000000 3 O 1.406599 2.623932 0.000000 4 C 5.005713 4.771182 5.834686 0.000000 5 C 4.070130 3.748244 4.849223 1.346681 0.000000 6 C 3.691054 3.768062 4.053072 2.465069 1.473718 7 C 5.338052 5.711352 5.644482 2.438869 2.833913 8 C 5.611657 5.707020 6.214870 1.459393 2.438592 9 H 5.629711 5.206339 6.613803 1.088688 2.133935 10 H 3.991062 3.304189 4.920028 2.133628 1.090994 11 H 6.119217 6.641962 6.275089 3.443640 3.923043 12 H 6.555904 6.632939 7.204097 2.184488 3.392495 13 C 4.326382 4.788290 4.436534 2.868086 2.521511 14 C 4.492540 5.257404 4.184073 4.197265 3.759455 15 H 4.167122 5.006025 3.581051 4.889161 4.188520 16 C 3.522878 3.528723 3.641207 3.666967 2.445940 17 H 3.617256 3.239204 3.904042 4.038069 2.709003 18 H 3.831802 4.105893 3.534827 4.589290 3.455688 19 H 5.311919 6.191134 4.916241 4.859705 4.645251 6 7 8 9 10 6 C 0.000000 7 C 2.520555 0.000000 8 C 2.866973 1.346858 0.000000 9 H 3.467731 3.393147 2.184986 0.000000 10 H 2.189037 3.924346 3.445181 2.498941 0.000000 11 H 3.489143 1.089598 2.131871 4.307239 5.013518 12 H 3.951953 2.134323 1.088613 2.459605 4.308513 13 C 1.487335 1.473609 2.465561 3.953335 3.490650 14 C 2.484094 2.447328 3.668441 5.277256 4.627673 15 H 2.767799 3.456623 4.589770 5.963762 4.877974 16 C 1.342706 3.759583 4.196283 4.569563 2.654022 17 H 2.136757 4.644286 4.856349 4.764847 2.463808 18 H 2.140854 4.190703 4.889844 5.553650 3.733780 19 H 3.484959 2.712932 4.042654 5.910394 5.584557 11 12 13 14 15 11 H 0.000000 12 H 2.497634 0.000000 13 C 2.188246 3.468212 0.000000 14 C 2.656371 4.571680 1.342613 0.000000 15 H 3.736473 5.554943 2.140434 1.080960 0.000000 16 C 4.628096 5.275815 2.484975 2.958108 2.735437 17 H 5.584002 5.906028 3.486213 4.034219 3.748604 18 H 4.881331 5.964141 2.770164 2.737509 2.176682 19 H 2.469909 4.770943 2.136666 1.079707 1.800490 16 17 18 19 16 C 0.000000 17 H 1.081086 0.000000 18 H 1.080627 1.801896 0.000000 19 H 4.032395 5.110637 3.747677 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 16 0 2.570606 -0.204311 -0.626149 2 8 0 2.576862 -1.437087 0.051972 3 8 0 2.906349 1.134234 -0.353943 4 6 0 -2.179939 -1.719775 -0.187002 5 6 0 -1.132443 -1.379014 0.587712 6 6 0 -0.797628 0.029067 0.865298 7 6 0 -2.704557 0.611096 -0.676798 8 6 0 -3.017017 -0.693242 -0.799669 9 1 0 -2.440208 -2.758832 -0.381583 10 1 0 -0.494179 -2.130545 1.054710 11 1 0 -3.315328 1.391760 -1.129288 12 1 0 -3.892589 -1.027906 -1.353251 13 6 0 -1.510035 1.057889 0.061454 14 6 0 -1.089579 2.330108 -0.023914 15 1 0 -0.204671 2.703817 0.471822 16 6 0 0.094116 0.341996 1.819095 17 1 0 0.614890 -0.397999 2.410659 18 1 0 0.357751 1.355555 2.085455 19 1 0 -1.598550 3.087195 -0.601437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5142118 0.5598861 0.4839328 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 321.2480196594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 0.000001 -0.000101 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141211384783E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9996 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 16 -0.000000651 -0.000012892 -0.000014176 2 8 0.000001051 0.000007667 0.000012133 3 8 -0.000000242 0.000005184 0.000001777 4 6 0.000000237 -0.000002015 0.000000833 5 6 -0.000001701 0.000000090 -0.000001187 6 6 0.000001356 0.000003289 0.000001188 7 6 0.000000037 0.000004991 0.000001007 8 6 -0.000000354 -0.000004174 -0.000002741 9 1 0.000000331 -0.000000008 -0.000000090 10 1 0.000000007 -0.000000827 0.000000610 11 1 0.000000339 -0.000000290 0.000000268 12 1 0.000000094 0.000000001 0.000000171 13 6 -0.000000046 -0.000000889 0.000000796 14 6 -0.000000494 0.000000587 0.000000148 15 1 0.000000029 -0.000000155 -0.000000061 16 6 0.000000263 -0.000000057 -0.000000744 17 1 0.000000141 -0.000000303 0.000000006 18 1 -0.000000235 -0.000000048 0.000000028 19 1 -0.000000162 -0.000000150 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014176 RMS 0.000003462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013946 RMS 0.000001624 Search for a saddle point. Step number 75 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00033 0.00018 0.00034 0.00049 0.00093 Eigenvalues --- 0.00141 0.00248 0.00776 0.00904 0.01274 Eigenvalues --- 0.01658 0.01823 0.01856 0.01931 0.02128 Eigenvalues --- 0.02443 0.02633 0.03224 0.04249 0.04681 Eigenvalues --- 0.07736 0.08580 0.08655 0.10087 0.10773 Eigenvalues --- 0.10962 0.11136 0.11317 0.11561 0.11894 Eigenvalues --- 0.13840 0.14853 0.18043 0.26014 0.26777 Eigenvalues --- 0.26998 0.27037 0.27439 0.27789 0.27926 Eigenvalues --- 0.28415 0.32751 0.35948 0.39356 0.41938 Eigenvalues --- 0.46548 0.51362 0.53003 0.63791 0.76269 Eigenvalues --- 0.78234 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D34 1 -0.54841 0.40146 -0.25124 -0.25012 0.24479 D35 A13 A14 A9 D29 1 0.24431 -0.20658 0.17782 -0.17524 -0.17290 RFO step: Lambda0=2.769775442D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028943 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65883 0.00001 0.00000 0.00004 0.00004 2.65887 R2 2.65809 -0.00001 0.00000 -0.00001 -0.00001 2.65807 R3 7.08315 0.00000 0.00000 -0.00174 -0.00174 7.08141 R4 7.65920 0.00000 0.00000 -0.00039 -0.00039 7.65881 R5 2.54486 0.00000 0.00000 0.00000 0.00000 2.54485 R6 2.75785 0.00000 0.00000 0.00001 0.00001 2.75786 R7 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R8 2.78492 0.00000 0.00000 0.00000 0.00000 2.78492 R9 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R10 2.81066 0.00000 0.00000 0.00000 0.00000 2.81066 R11 2.53735 0.00000 0.00000 0.00000 0.00000 2.53734 R12 2.54519 0.00000 0.00000 -0.00001 -0.00001 2.54518 R13 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R14 2.78472 0.00000 0.00000 0.00000 0.00000 2.78472 R15 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R16 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R19 2.04296 0.00000 0.00000 0.00000 0.00000 2.04296 R20 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 A1 2.40306 0.00000 0.00000 -0.00002 -0.00002 2.40304 A2 1.62173 0.00000 0.00000 0.00020 0.00020 1.62193 A3 1.13801 0.00000 0.00000 -0.00006 -0.00006 1.13795 A4 2.10560 0.00000 0.00000 0.00001 0.00001 2.10560 A5 2.12972 0.00000 0.00000 0.00000 0.00000 2.12972 A6 2.04786 0.00000 0.00000 -0.00001 -0.00001 2.04786 A7 2.32349 0.00000 0.00000 -0.00023 -0.00023 2.32327 A8 1.38665 0.00000 0.00000 0.00023 0.00023 1.38689 A9 1.01403 0.00000 0.00000 -0.00005 -0.00005 1.01398 A10 2.12568 0.00000 0.00000 -0.00002 -0.00002 2.12566 A11 2.12586 0.00000 0.00000 0.00002 0.00002 2.12588 A12 2.03156 0.00000 0.00000 0.00000 0.00000 2.03156 A13 1.99488 0.00000 0.00000 -0.00024 -0.00024 1.99465 A14 1.65744 0.00000 0.00000 -0.00005 -0.00005 1.65738 A15 1.09640 0.00000 0.00000 0.00029 0.00029 1.09669 A16 2.03789 0.00000 0.00000 0.00000 0.00000 2.03789 A17 2.10292 0.00000 0.00000 0.00001 0.00001 2.10294 A18 2.14220 0.00000 0.00000 -0.00001 -0.00001 2.14219 A19 2.12460 0.00000 0.00000 0.00001 0.00001 2.12461 A20 2.12631 0.00000 0.00000 -0.00001 -0.00001 2.12630 A21 2.03220 0.00000 0.00000 0.00000 0.00000 2.03220 A22 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A23 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A24 2.13022 0.00000 0.00000 0.00000 0.00000 2.13023 A25 2.03678 0.00000 0.00000 -0.00001 -0.00001 2.03677 A26 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A27 2.10517 0.00000 0.00000 0.00001 0.00001 2.10518 A28 2.15892 0.00000 0.00000 0.00000 0.00000 2.15892 A29 2.15414 0.00000 0.00000 0.00000 0.00000 2.15414 A30 1.97011 0.00000 0.00000 0.00000 0.00000 1.97011 A31 2.15208 0.00000 0.00000 0.00000 0.00000 2.15208 A32 2.16002 0.00000 0.00000 0.00000 0.00000 2.16002 A33 1.97101 0.00000 0.00000 0.00000 0.00000 1.97101 D1 1.80520 0.00000 0.00000 -0.00010 -0.00010 1.80511 D2 -1.45649 0.00000 0.00000 0.00023 0.00023 -1.45626 D3 1.44172 0.00000 0.00000 0.00012 0.00012 1.44184 D4 -0.72323 0.00000 0.00000 0.00000 0.00000 -0.72323 D5 -2.99986 0.00000 0.00000 0.00019 0.00019 -2.99967 D6 0.01089 0.00000 0.00000 0.00015 0.00015 0.01103 D7 -2.12458 0.00000 0.00000 0.00027 0.00027 -2.12430 D8 1.98660 0.00000 0.00000 0.00033 0.00033 1.98693 D9 -1.84511 0.00000 0.00000 -0.00012 -0.00012 -1.84523 D10 0.01512 0.00000 0.00000 0.00003 0.00003 0.01515 D11 -3.14133 0.00000 0.00000 0.00002 0.00002 -3.14131 D12 1.29878 0.00000 0.00000 -0.00013 -0.00013 1.29865 D13 -3.12418 0.00000 0.00000 0.00003 0.00003 -3.12415 D14 0.00256 0.00000 0.00000 0.00002 0.00002 0.00258 D15 0.07937 0.00000 0.00000 0.00004 0.00004 0.07940 D16 -3.06314 0.00000 0.00000 0.00004 0.00004 -3.06310 D17 -3.06442 0.00000 0.00000 0.00004 0.00004 -3.06437 D18 0.07626 0.00000 0.00000 0.00005 0.00005 0.07631 D19 0.25157 0.00000 0.00000 -0.00004 -0.00004 0.25154 D20 2.16294 0.00000 0.00000 -0.00027 -0.00027 2.16267 D21 -0.99793 0.00000 0.00000 -0.00027 -0.00027 -0.99820 D22 -2.09836 0.00000 0.00000 0.00009 0.00009 -2.09827 D23 -0.18700 0.00000 0.00000 -0.00015 -0.00015 -0.18714 D24 2.93532 0.00000 0.00000 -0.00015 -0.00015 2.93517 D25 1.05732 0.00000 0.00000 0.00010 0.00010 1.05742 D26 2.96869 0.00000 0.00000 -0.00013 -0.00013 2.96856 D27 -0.19218 0.00000 0.00000 -0.00013 -0.00013 -0.19231 D28 2.36343 0.00000 0.00000 -0.00013 -0.00013 2.36330 D29 -0.75559 0.00000 0.00000 -0.00011 -0.00011 -0.75570 D30 0.26163 0.00000 0.00000 0.00019 0.00019 0.26182 D31 -2.85739 0.00000 0.00000 0.00021 0.00021 -2.85718 D32 -2.86021 0.00000 0.00000 0.00019 0.00019 -2.86003 D33 0.30395 0.00000 0.00000 0.00021 0.00021 0.30416 D34 -1.79026 0.00000 0.00000 0.00017 0.00017 -1.79009 D35 1.36558 0.00000 0.00000 0.00016 0.00016 1.36574 D36 0.01720 0.00000 0.00000 0.00001 0.00001 0.01721 D37 -3.11015 0.00000 0.00000 0.00000 0.00000 -3.11015 D38 3.13833 0.00000 0.00000 0.00001 0.00001 3.13834 D39 0.01098 0.00000 0.00000 0.00000 0.00000 0.01098 D40 3.13846 0.00000 0.00000 0.00001 0.00001 3.13847 D41 -0.00217 0.00000 0.00000 0.00001 0.00001 -0.00217 D42 0.01078 0.00000 0.00000 0.00001 0.00001 0.01079 D43 -3.12985 0.00000 0.00000 0.00000 0.00000 -3.12985 D44 -0.18266 0.00000 0.00000 -0.00012 -0.00012 -0.18278 D45 2.93685 0.00000 0.00000 -0.00015 -0.00015 2.93671 D46 2.97215 0.00000 0.00000 -0.00013 -0.00013 2.97202 D47 -0.19153 0.00000 0.00000 -0.00015 -0.00015 -0.19168 D48 0.00957 0.00000 0.00000 -0.00001 -0.00001 0.00956 D49 -3.13864 0.00000 0.00000 -0.00001 -0.00001 -3.13864 D50 -3.10859 0.00000 0.00000 0.00002 0.00002 -3.10857 D51 0.02639 0.00000 0.00000 0.00002 0.00002 0.02641 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001132 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-7.739488D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.407 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4066 -DE/DX = 0.0 ! ! R3 R(2,5) 3.7482 -DE/DX = 0.0 ! ! R4 R(3,6) 4.0531 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3467 -DE/DX = 0.0 ! ! R6 R(4,8) 1.4594 -DE/DX = 0.0 ! ! R7 R(4,9) 1.0887 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4737 -DE/DX = 0.0 ! ! R9 R(5,10) 1.091 -DE/DX = 0.0 ! ! R10 R(6,13) 1.4873 -DE/DX = 0.0 ! ! R11 R(6,16) 1.3427 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3469 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0896 -DE/DX = 0.0 ! ! R14 R(7,13) 1.4736 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0886 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3426 -DE/DX = 0.0 ! ! R17 R(14,15) 1.081 -DE/DX = 0.0 ! ! R18 R(14,19) 1.0797 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0811 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,3) 137.6851 -DE/DX = 0.0 ! ! A2 A(1,2,5) 92.9183 -DE/DX = 0.0 ! ! A3 A(1,3,6) 65.2033 -DE/DX = 0.0 ! ! A4 A(5,4,8) 120.6419 -DE/DX = 0.0 ! ! A5 A(5,4,9) 122.0241 -DE/DX = 0.0 ! ! A6 A(8,4,9) 117.3339 -DE/DX = 0.0 ! ! A7 A(2,5,4) 133.1264 -DE/DX = 0.0 ! ! A8 A(2,5,6) 79.4494 -DE/DX = 0.0 ! ! A9 A(2,5,10) 58.0997 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.7924 -DE/DX = 0.0 ! ! A11 A(4,5,10) 121.8029 -DE/DX = 0.0 ! ! A12 A(6,5,10) 116.3997 -DE/DX = 0.0 ! ! A13 A(3,6,5) 114.2985 -DE/DX = 0.0 ! ! A14 A(3,6,13) 94.9641 -DE/DX = 0.0 ! ! A15 A(3,6,16) 62.8194 -DE/DX = 0.0 ! ! A16 A(5,6,13) 116.7625 -DE/DX = 0.0 ! ! A17 A(5,6,16) 120.4885 -DE/DX = 0.0 ! ! A18 A(13,6,16) 122.7392 -DE/DX = 0.0 ! ! A19 A(8,7,11) 121.7304 -DE/DX = 0.0 ! ! A20 A(8,7,13) 121.8288 -DE/DX = 0.0 ! ! A21 A(11,7,13) 116.4363 -DE/DX = 0.0 ! ! A22 A(4,8,7) 120.6523 -DE/DX = 0.0 ! ! A23 A(4,8,12) 117.295 -DE/DX = 0.0 ! ! A24 A(7,8,12) 122.0527 -DE/DX = 0.0 ! ! A25 A(6,13,7) 116.6988 -DE/DX = 0.0 ! ! A26 A(6,13,14) 122.6713 -DE/DX = 0.0 ! ! A27 A(7,13,14) 120.6171 -DE/DX = 0.0 ! ! A28 A(13,14,15) 123.6968 -DE/DX = 0.0 ! ! A29 A(13,14,19) 123.4232 -DE/DX = 0.0 ! ! A30 A(15,14,19) 112.879 -DE/DX = 0.0 ! ! A31 A(6,16,17) 123.3053 -DE/DX = 0.0 ! ! A32 A(6,16,18) 123.7599 -DE/DX = 0.0 ! ! A33 A(17,16,18) 112.9304 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 103.4305 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -83.4507 -DE/DX = 0.0 ! ! D3 D(1,2,5,4) 82.6047 -DE/DX = 0.0 ! ! D4 D(1,2,5,6) -41.4381 -DE/DX = 0.0 ! ! D5 D(1,2,5,10) -171.8796 -DE/DX = 0.0 ! ! D6 D(1,3,6,5) 0.6238 -DE/DX = 0.0 ! ! D7 D(1,3,6,13) -121.7293 -DE/DX = 0.0 ! ! D8 D(1,3,6,16) 113.824 -DE/DX = 0.0 ! ! D9 D(8,4,5,2) -105.7169 -DE/DX = 0.0 ! ! D10 D(8,4,5,6) 0.8663 -DE/DX = 0.0 ! ! D11 D(8,4,5,10) -179.9847 -DE/DX = 0.0 ! ! D12 D(9,4,5,2) 74.4145 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -179.0023 -DE/DX = 0.0 ! ! D14 D(9,4,5,10) 0.1467 -DE/DX = 0.0 ! ! D15 D(5,4,8,7) 4.5473 -DE/DX = 0.0 ! ! D16 D(5,4,8,12) -175.5052 -DE/DX = 0.0 ! ! D17 D(9,4,8,7) -175.5781 -DE/DX = 0.0 ! ! D18 D(9,4,8,12) 4.3694 -DE/DX = 0.0 ! ! D19 D(2,5,6,3) 14.414 -DE/DX = 0.0 ! ! D20 D(2,5,6,13) 123.9272 -DE/DX = 0.0 ! ! D21 D(2,5,6,16) -57.1773 -DE/DX = 0.0 ! ! D22 D(4,5,6,3) -120.2273 -DE/DX = 0.0 ! ! D23 D(4,5,6,13) -10.7141 -DE/DX = 0.0 ! ! D24 D(4,5,6,16) 168.1814 -DE/DX = 0.0 ! ! D25 D(10,5,6,3) 60.5801 -DE/DX = 0.0 ! ! D26 D(10,5,6,13) 170.0933 -DE/DX = 0.0 ! ! D27 D(10,5,6,16) -11.0112 -DE/DX = 0.0 ! ! D28 D(3,6,13,7) 135.4144 -DE/DX = 0.0 ! ! D29 D(3,6,13,14) -43.2922 -DE/DX = 0.0 ! ! D30 D(5,6,13,7) 14.9903 -DE/DX = 0.0 ! ! D31 D(5,6,13,14) -163.7162 -DE/DX = 0.0 ! ! D32 D(16,6,13,7) -163.8781 -DE/DX = 0.0 ! ! D33 D(16,6,13,14) 17.4153 -DE/DX = 0.0 ! ! D34 D(3,6,16,17) -102.5741 -DE/DX = 0.0 ! ! D35 D(3,6,16,18) 78.2421 -DE/DX = 0.0 ! ! D36 D(5,6,16,17) 0.9854 -DE/DX = 0.0 ! ! D37 D(5,6,16,18) -178.1984 -DE/DX = 0.0 ! ! D38 D(13,6,16,17) 179.813 -DE/DX = 0.0 ! ! D39 D(13,6,16,18) 0.6292 -DE/DX = 0.0 ! ! D40 D(11,7,8,4) 179.8206 -DE/DX = 0.0 ! ! D41 D(11,7,8,12) -0.1244 -DE/DX = 0.0 ! ! D42 D(13,7,8,4) 0.6175 -DE/DX = 0.0 ! ! D43 D(13,7,8,12) -179.3275 -DE/DX = 0.0 ! ! D44 D(8,7,13,6) -10.4656 -DE/DX = 0.0 ! ! D45 D(8,7,13,14) 168.2693 -DE/DX = 0.0 ! ! D46 D(11,7,13,6) 170.2914 -DE/DX = 0.0 ! ! D47 D(11,7,13,14) -10.9738 -DE/DX = 0.0 ! ! D48 D(6,13,14,15) 0.5482 -DE/DX = 0.0 ! ! D49 D(6,13,14,19) -179.8306 -DE/DX = 0.0 ! ! D50 D(7,13,14,15) -178.1091 -DE/DX = 0.0 ! ! D51 D(7,13,14,19) 1.5121 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.645946 -0.771212 0.638307 2 8 0 -2.572722 0.012327 1.804638 3 8 0 -2.568229 -2.132624 0.293286 4 6 0 1.417280 2.128664 0.266725 5 6 0 0.916708 1.153546 1.049107 6 6 0 1.010528 -0.268371 0.673349 7 6 0 2.084584 0.539680 -1.458939 8 6 0 2.060415 1.806850 -1.003174 9 1 0 1.364204 3.179005 0.548163 10 1 0 0.432023 1.372604 2.001663 11 1 0 2.557232 0.280159 -2.405765 12 1 0 2.512114 2.628476 -1.556326 13 6 0 1.458852 -0.566539 -0.713109 14 6 0 1.288679 -1.768232 -1.287204 15 1 0 0.809895 -2.604481 -0.797381 16 6 0 0.721693 -1.229274 1.565593 17 1 0 0.397986 -1.023027 2.576247 18 1 0 0.799578 -2.286500 1.355925 19 1 0 1.611599 -1.998689 -2.291385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406991 0.000000 3 O 1.406599 2.623932 0.000000 4 C 5.005713 4.771182 5.834686 0.000000 5 C 4.070130 3.748244 4.849223 1.346681 0.000000 6 C 3.691054 3.768062 4.053072 2.465069 1.473718 7 C 5.338052 5.711352 5.644482 2.438869 2.833913 8 C 5.611657 5.707020 6.214870 1.459393 2.438592 9 H 5.629711 5.206339 6.613803 1.088688 2.133935 10 H 3.991062 3.304189 4.920028 2.133628 1.090994 11 H 6.119217 6.641962 6.275089 3.443640 3.923043 12 H 6.555904 6.632939 7.204097 2.184488 3.392495 13 C 4.326382 4.788290 4.436534 2.868086 2.521511 14 C 4.492540 5.257404 4.184073 4.197265 3.759455 15 H 4.167122 5.006025 3.581051 4.889161 4.188520 16 C 3.522878 3.528723 3.641207 3.666967 2.445940 17 H 3.617256 3.239204 3.904042 4.038069 2.709003 18 H 3.831802 4.105893 3.534827 4.589290 3.455688 19 H 5.311919 6.191134 4.916241 4.859705 4.645251 6 7 8 9 10 6 C 0.000000 7 C 2.520555 0.000000 8 C 2.866973 1.346858 0.000000 9 H 3.467731 3.393147 2.184986 0.000000 10 H 2.189037 3.924346 3.445181 2.498941 0.000000 11 H 3.489143 1.089598 2.131871 4.307239 5.013518 12 H 3.951953 2.134323 1.088613 2.459605 4.308513 13 C 1.487335 1.473609 2.465561 3.953335 3.490650 14 C 2.484094 2.447328 3.668441 5.277256 4.627673 15 H 2.767799 3.456623 4.589770 5.963762 4.877974 16 C 1.342706 3.759583 4.196283 4.569563 2.654022 17 H 2.136757 4.644286 4.856349 4.764847 2.463808 18 H 2.140854 4.190703 4.889844 5.553650 3.733780 19 H 3.484959 2.712932 4.042654 5.910394 5.584557 11 12 13 14 15 11 H 0.000000 12 H 2.497634 0.000000 13 C 2.188246 3.468212 0.000000 14 C 2.656371 4.571680 1.342613 0.000000 15 H 3.736473 5.554943 2.140434 1.080960 0.000000 16 C 4.628096 5.275815 2.484975 2.958108 2.735437 17 H 5.584002 5.906028 3.486213 4.034219 3.748604 18 H 4.881331 5.964141 2.770164 2.737509 2.176682 19 H 2.469909 4.770943 2.136666 1.079707 1.800490 16 17 18 19 16 C 0.000000 17 H 1.081086 0.000000 18 H 1.080627 1.801896 0.000000 19 H 4.032395 5.110637 3.747677 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 16 0 2.570606 -0.204311 -0.626149 2 8 0 2.576862 -1.437087 0.051972 3 8 0 2.906349 1.134234 -0.353943 4 6 0 -2.179939 -1.719775 -0.187002 5 6 0 -1.132443 -1.379014 0.587712 6 6 0 -0.797628 0.029067 0.865298 7 6 0 -2.704557 0.611096 -0.676798 8 6 0 -3.017017 -0.693242 -0.799669 9 1 0 -2.440208 -2.758832 -0.381583 10 1 0 -0.494179 -2.130545 1.054710 11 1 0 -3.315328 1.391760 -1.129288 12 1 0 -3.892589 -1.027906 -1.353251 13 6 0 -1.510035 1.057889 0.061454 14 6 0 -1.089579 2.330108 -0.023914 15 1 0 -0.204671 2.703817 0.471822 16 6 0 0.094116 0.341996 1.819095 17 1 0 0.614890 -0.397999 2.410659 18 1 0 0.357751 1.355555 2.085455 19 1 0 -1.598550 3.087195 -0.601437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5142118 0.5598861 0.4839328 ********************************************************************** 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 -- -1.19212 -1.12300 -1.08910 -1.01056 -0.98830 Alpha occ. eigenvalues -- -0.90234 -0.83382 -0.76481 -0.74031 -0.71943 Alpha occ. eigenvalues -- -0.62648 -0.60298 -0.59219 -0.56417 -0.54885 Alpha occ. eigenvalues -- -0.54515 -0.52678 -0.52210 -0.50822 -0.48992 Alpha occ. eigenvalues -- -0.48483 -0.44717 -0.44498 -0.44416 -0.42579 Alpha occ. eigenvalues -- -0.39808 -0.39578 -0.35650 -0.31923 Alpha virt. eigenvalues -- -0.02659 -0.01807 0.01233 0.03896 0.03979 Alpha virt. eigenvalues -- 0.09320 0.10801 0.14132 0.14503 0.15508 Alpha virt. eigenvalues -- 0.16856 0.19081 0.19807 0.20018 0.21263 Alpha virt. eigenvalues -- 0.21641 0.22005 0.22103 0.22431 0.22568 Alpha virt. eigenvalues -- 0.22889 0.23020 0.24070 0.30054 0.30853 Alpha virt. eigenvalues -- 0.31188 0.32325 0.34972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.853679 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.575294 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.571916 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140598 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.170299 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.950013 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.170242 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.138817 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852586 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841224 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848598 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853506 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.947341 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.362447 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836476 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.369800 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.837086 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837026 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.843053 Mulliken charges: 1 1 S 1.146321 2 O -0.575294 3 O -0.571916 4 C -0.140598 5 C -0.170299 6 C 0.049987 7 C -0.170242 8 C -0.138817 9 H 0.147414 10 H 0.158776 11 H 0.151402 12 H 0.146494 13 C 0.052659 14 C -0.362447 15 H 0.163524 16 C -0.369800 17 H 0.162914 18 H 0.162974 19 H 0.156947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.146321 2 O -0.575294 3 O -0.571916 4 C 0.006816 5 C -0.011523 6 C 0.049987 7 C -0.018840 8 C 0.007677 13 C 0.052659 14 C -0.041976 16 C -0.043912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6416 Y= -0.1170 Z= -1.9131 Tot= 2.0212 N-N= 3.212480196594D+02 E-N=-5.712636764482D+02 KE=-3.404629390754D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|CAB14|15-Nov-2016 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|S,-2.6459459645,-0.771212407,0.63 83070909|O,-2.5727221612,0.0123269778,1.8046384427|O,-2.5682289731,-2. 1326236476,0.2932859628|C,1.4172803277,2.1286637692,0.2667249303|C,0.9 167077883,1.1535464898,1.0491072858|C,1.0105284002,-0.2683708679,0.673 3494953|C,2.0845844752,0.5396797907,-1.4589392108|C,2.060415015,1.8068 498502,-1.0031738369|H,1.3642041729,3.1790045982,0.54816327|H,0.432022 5799,1.3726035052,2.0016626454|H,2.5572316378,0.2801590123,-2.40576468 21|H,2.5121139943,2.6284759477,-1.5563264438|C,1.4588517116,-0.5665387 05,-0.7131088763|C,1.2886789925,-1.7682317371,-1.2872044653|H,0.809894 6938,-2.6044811556,-0.7973808237|C,0.7216928315,-1.2292742789,1.565592 7899|H,0.3979855901,-1.0230265183,2.5762467626|H,0.7995775626,-2.28650 03514,1.3559246513|H,1.6115993254,-1.9986892722,-2.2913849881||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0141211|RMSD=8.808e-009|RMSF=3.462e- 006|Dipole=-0.1286758,0.4188394,-0.6635898|PG=C01 [X(C8H8O2S1)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 4 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 13:26:05 2016. 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.6459459645,-0.771212407,0.6383070909 O,0,-2.5727221612,0.0123269778,1.8046384427 O,0,-2.5682289731,-2.1326236476,0.2932859628 C,0,1.4172803277,2.1286637692,0.2667249303 C,0,0.9167077883,1.1535464898,1.0491072858 C,0,1.0105284002,-0.2683708679,0.6733494953 C,0,2.0845844752,0.5396797907,-1.4589392108 C,0,2.060415015,1.8068498502,-1.0031738369 H,0,1.3642041729,3.1790045982,0.54816327 H,0,0.4320225799,1.3726035052,2.0016626454 H,0,2.5572316378,0.2801590123,-2.4057646821 H,0,2.5121139943,2.6284759477,-1.5563264438 C,0,1.4588517116,-0.566538705,-0.7131088763 C,0,1.2886789925,-1.7682317371,-1.2872044653 H,0,0.8098946938,-2.6044811556,-0.7973808237 C,0,0.7216928315,-1.2292742789,1.5655927899 H,0,0.3979855901,-1.0230265183,2.5762467626 H,0,0.7995775626,-2.2865003514,1.3559246513 H,0,1.6115993254,-1.9986892722,-2.2913849881 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.407 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4066 calculate D2E/DX2 analytically ! ! R3 R(2,5) 3.7482 calculate D2E/DX2 analytically ! ! R4 R(3,6) 4.0531 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3467 calculate D2E/DX2 analytically ! ! R6 R(4,8) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.0887 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4737 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.091 calculate D2E/DX2 analytically ! ! R10 R(6,13) 1.4873 calculate D2E/DX2 analytically ! ! R11 R(6,16) 1.3427 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3469 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0896 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.4736 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3426 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.081 calculate D2E/DX2 analytically ! ! R18 R(14,19) 1.0797 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0811 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 137.6851 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 92.9183 calculate D2E/DX2 analytically ! ! A3 A(1,3,6) 65.2033 calculate D2E/DX2 analytically ! ! A4 A(5,4,8) 120.6419 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 122.0241 calculate D2E/DX2 analytically ! ! A6 A(8,4,9) 117.3339 calculate D2E/DX2 analytically ! ! A7 A(2,5,4) 133.1264 calculate D2E/DX2 analytically ! ! A8 A(2,5,6) 79.4494 calculate D2E/DX2 analytically ! ! A9 A(2,5,10) 58.0997 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 121.7924 calculate D2E/DX2 analytically ! ! A11 A(4,5,10) 121.8029 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 116.3997 calculate D2E/DX2 analytically ! ! A13 A(3,6,5) 114.2985 calculate D2E/DX2 analytically ! ! A14 A(3,6,13) 94.9641 calculate D2E/DX2 analytically ! ! A15 A(3,6,16) 62.8194 calculate D2E/DX2 analytically ! ! A16 A(5,6,13) 116.7625 calculate D2E/DX2 analytically ! ! A17 A(5,6,16) 120.4885 calculate D2E/DX2 analytically ! ! A18 A(13,6,16) 122.7392 calculate D2E/DX2 analytically ! ! A19 A(8,7,11) 121.7304 calculate D2E/DX2 analytically ! ! A20 A(8,7,13) 121.8288 calculate D2E/DX2 analytically ! ! A21 A(11,7,13) 116.4363 calculate D2E/DX2 analytically ! ! A22 A(4,8,7) 120.6523 calculate D2E/DX2 analytically ! ! A23 A(4,8,12) 117.295 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 122.0527 calculate D2E/DX2 analytically ! ! A25 A(6,13,7) 116.6988 calculate D2E/DX2 analytically ! ! A26 A(6,13,14) 122.6713 calculate D2E/DX2 analytically ! ! A27 A(7,13,14) 120.6171 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 123.6968 calculate D2E/DX2 analytically ! ! A29 A(13,14,19) 123.4232 calculate D2E/DX2 analytically ! ! A30 A(15,14,19) 112.879 calculate D2E/DX2 analytically ! ! A31 A(6,16,17) 123.3053 calculate D2E/DX2 analytically ! ! A32 A(6,16,18) 123.7599 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 112.9304 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 103.4305 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -83.4507 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,4) 82.6047 calculate D2E/DX2 analytically ! ! D4 D(1,2,5,6) -41.4381 calculate D2E/DX2 analytically ! ! D5 D(1,2,5,10) -171.8796 calculate D2E/DX2 analytically ! ! D6 D(1,3,6,5) 0.6238 calculate D2E/DX2 analytically ! ! D7 D(1,3,6,13) -121.7293 calculate D2E/DX2 analytically ! ! D8 D(1,3,6,16) 113.824 calculate D2E/DX2 analytically ! ! D9 D(8,4,5,2) -105.7169 calculate D2E/DX2 analytically ! ! D10 D(8,4,5,6) 0.8663 calculate D2E/DX2 analytically ! ! D11 D(8,4,5,10) -179.9847 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,2) 74.4145 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) -179.0023 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,10) 0.1467 calculate D2E/DX2 analytically ! ! D15 D(5,4,8,7) 4.5473 calculate D2E/DX2 analytically ! ! D16 D(5,4,8,12) -175.5052 calculate D2E/DX2 analytically ! ! D17 D(9,4,8,7) -175.5781 calculate D2E/DX2 analytically ! ! D18 D(9,4,8,12) 4.3694 calculate D2E/DX2 analytically ! ! D19 D(2,5,6,3) 14.414 calculate D2E/DX2 analytically ! ! D20 D(2,5,6,13) 123.9272 calculate D2E/DX2 analytically ! ! D21 D(2,5,6,16) -57.1773 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,3) -120.2273 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,13) -10.7141 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,16) 168.1814 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,3) 60.5801 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,13) 170.0933 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,16) -11.0112 calculate D2E/DX2 analytically ! ! D28 D(3,6,13,7) 135.4144 calculate D2E/DX2 analytically ! ! D29 D(3,6,13,14) -43.2922 calculate D2E/DX2 analytically ! ! D30 D(5,6,13,7) 14.9903 calculate D2E/DX2 analytically ! ! D31 D(5,6,13,14) -163.7162 calculate D2E/DX2 analytically ! ! D32 D(16,6,13,7) -163.8781 calculate D2E/DX2 analytically ! ! D33 D(16,6,13,14) 17.4153 calculate D2E/DX2 analytically ! ! D34 D(3,6,16,17) -102.5741 calculate D2E/DX2 analytically ! ! D35 D(3,6,16,18) 78.2421 calculate D2E/DX2 analytically ! ! D36 D(5,6,16,17) 0.9854 calculate D2E/DX2 analytically ! ! D37 D(5,6,16,18) -178.1984 calculate D2E/DX2 analytically ! ! D38 D(13,6,16,17) 179.813 calculate D2E/DX2 analytically ! ! D39 D(13,6,16,18) 0.6292 calculate D2E/DX2 analytically ! ! D40 D(11,7,8,4) 179.8206 calculate D2E/DX2 analytically ! ! D41 D(11,7,8,12) -0.1244 calculate D2E/DX2 analytically ! ! D42 D(13,7,8,4) 0.6175 calculate D2E/DX2 analytically ! ! D43 D(13,7,8,12) -179.3275 calculate D2E/DX2 analytically ! ! D44 D(8,7,13,6) -10.4656 calculate D2E/DX2 analytically ! ! D45 D(8,7,13,14) 168.2693 calculate D2E/DX2 analytically ! ! D46 D(11,7,13,6) 170.2914 calculate D2E/DX2 analytically ! ! D47 D(11,7,13,14) -10.9738 calculate D2E/DX2 analytically ! ! D48 D(6,13,14,15) 0.5482 calculate D2E/DX2 analytically ! ! D49 D(6,13,14,19) -179.8306 calculate D2E/DX2 analytically ! ! D50 D(7,13,14,15) -178.1091 calculate D2E/DX2 analytically ! ! D51 D(7,13,14,19) 1.5121 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 16 0 -2.645946 -0.771212 0.638307 2 8 0 -2.572722 0.012327 1.804638 3 8 0 -2.568229 -2.132624 0.293286 4 6 0 1.417280 2.128664 0.266725 5 6 0 0.916708 1.153546 1.049107 6 6 0 1.010528 -0.268371 0.673349 7 6 0 2.084584 0.539680 -1.458939 8 6 0 2.060415 1.806850 -1.003174 9 1 0 1.364204 3.179005 0.548163 10 1 0 0.432023 1.372604 2.001663 11 1 0 2.557232 0.280159 -2.405765 12 1 0 2.512114 2.628476 -1.556326 13 6 0 1.458852 -0.566539 -0.713109 14 6 0 1.288679 -1.768232 -1.287204 15 1 0 0.809895 -2.604481 -0.797381 16 6 0 0.721693 -1.229274 1.565593 17 1 0 0.397986 -1.023027 2.576247 18 1 0 0.799578 -2.286500 1.355925 19 1 0 1.611599 -1.998689 -2.291385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406991 0.000000 3 O 1.406599 2.623932 0.000000 4 C 5.005713 4.771182 5.834686 0.000000 5 C 4.070130 3.748244 4.849223 1.346681 0.000000 6 C 3.691054 3.768062 4.053072 2.465069 1.473718 7 C 5.338052 5.711352 5.644482 2.438869 2.833913 8 C 5.611657 5.707020 6.214870 1.459393 2.438592 9 H 5.629711 5.206339 6.613803 1.088688 2.133935 10 H 3.991062 3.304189 4.920028 2.133628 1.090994 11 H 6.119217 6.641962 6.275089 3.443640 3.923043 12 H 6.555904 6.632939 7.204097 2.184488 3.392495 13 C 4.326382 4.788290 4.436534 2.868086 2.521511 14 C 4.492540 5.257404 4.184073 4.197265 3.759455 15 H 4.167122 5.006025 3.581051 4.889161 4.188520 16 C 3.522878 3.528723 3.641207 3.666967 2.445940 17 H 3.617256 3.239204 3.904042 4.038069 2.709003 18 H 3.831802 4.105893 3.534827 4.589290 3.455688 19 H 5.311919 6.191134 4.916241 4.859705 4.645251 6 7 8 9 10 6 C 0.000000 7 C 2.520555 0.000000 8 C 2.866973 1.346858 0.000000 9 H 3.467731 3.393147 2.184986 0.000000 10 H 2.189037 3.924346 3.445181 2.498941 0.000000 11 H 3.489143 1.089598 2.131871 4.307239 5.013518 12 H 3.951953 2.134323 1.088613 2.459605 4.308513 13 C 1.487335 1.473609 2.465561 3.953335 3.490650 14 C 2.484094 2.447328 3.668441 5.277256 4.627673 15 H 2.767799 3.456623 4.589770 5.963762 4.877974 16 C 1.342706 3.759583 4.196283 4.569563 2.654022 17 H 2.136757 4.644286 4.856349 4.764847 2.463808 18 H 2.140854 4.190703 4.889844 5.553650 3.733780 19 H 3.484959 2.712932 4.042654 5.910394 5.584557 11 12 13 14 15 11 H 0.000000 12 H 2.497634 0.000000 13 C 2.188246 3.468212 0.000000 14 C 2.656371 4.571680 1.342613 0.000000 15 H 3.736473 5.554943 2.140434 1.080960 0.000000 16 C 4.628096 5.275815 2.484975 2.958108 2.735437 17 H 5.584002 5.906028 3.486213 4.034219 3.748604 18 H 4.881331 5.964141 2.770164 2.737509 2.176682 19 H 2.469909 4.770943 2.136666 1.079707 1.800490 16 17 18 19 16 C 0.000000 17 H 1.081086 0.000000 18 H 1.080627 1.801896 0.000000 19 H 4.032395 5.110637 3.747677 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 16 0 2.570606 -0.204311 -0.626149 2 8 0 2.576862 -1.437087 0.051972 3 8 0 2.906349 1.134234 -0.353943 4 6 0 -2.179939 -1.719775 -0.187002 5 6 0 -1.132443 -1.379014 0.587712 6 6 0 -0.797628 0.029067 0.865298 7 6 0 -2.704557 0.611096 -0.676798 8 6 0 -3.017017 -0.693242 -0.799669 9 1 0 -2.440208 -2.758832 -0.381583 10 1 0 -0.494179 -2.130545 1.054710 11 1 0 -3.315328 1.391760 -1.129288 12 1 0 -3.892589 -1.027906 -1.353251 13 6 0 -1.510035 1.057889 0.061454 14 6 0 -1.089579 2.330108 -0.023914 15 1 0 -0.204671 2.703817 0.471822 16 6 0 0.094116 0.341996 1.819095 17 1 0 0.614890 -0.397999 2.410659 18 1 0 0.357751 1.355555 2.085455 19 1 0 -1.598550 3.087195 -0.601437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5142118 0.5598861 0.4839328 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 321.2480196594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 3\Cheletropic TS.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) = -0.141211384785E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9996 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=2.99D-01 Max=3.17D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.50D-02 Max=1.15D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.69D-02 Max=2.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.77D-03 Max=5.48D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.33D-03 Max=1.95D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.48D-04 Max=3.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.10D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.25D-05 Max=3.28D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=6.88D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=1.22D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=2.93D-07 Max=3.48D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.18D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 1 RMS=1.01D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=1.60D-09 Max=9.12D-09 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.88 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 -- -1.19212 -1.12300 -1.08910 -1.01056 -0.98830 Alpha occ. eigenvalues -- -0.90234 -0.83382 -0.76481 -0.74031 -0.71943 Alpha occ. eigenvalues -- -0.62648 -0.60298 -0.59219 -0.56417 -0.54885 Alpha occ. eigenvalues -- -0.54515 -0.52678 -0.52210 -0.50822 -0.48992 Alpha occ. eigenvalues -- -0.48483 -0.44717 -0.44498 -0.44416 -0.42579 Alpha occ. eigenvalues -- -0.39808 -0.39578 -0.35650 -0.31923 Alpha virt. eigenvalues -- -0.02659 -0.01807 0.01233 0.03896 0.03979 Alpha virt. eigenvalues -- 0.09320 0.10801 0.14132 0.14503 0.15508 Alpha virt. eigenvalues -- 0.16856 0.19081 0.19807 0.20018 0.21263 Alpha virt. eigenvalues -- 0.21641 0.22005 0.22103 0.22431 0.22568 Alpha virt. eigenvalues -- 0.22889 0.23020 0.24070 0.30054 0.30853 Alpha virt. eigenvalues -- 0.31188 0.32325 0.34972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.853679 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.575294 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.571916 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140598 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.170299 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.950013 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.170241 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.138817 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852586 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841224 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848598 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853506 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.947341 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.362446 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836476 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.369800 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.837086 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837026 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.843053 Mulliken charges: 1 1 S 1.146321 2 O -0.575294 3 O -0.571916 4 C -0.140598 5 C -0.170299 6 C 0.049987 7 C -0.170241 8 C -0.138817 9 H 0.147414 10 H 0.158776 11 H 0.151402 12 H 0.146494 13 C 0.052659 14 C -0.362446 15 H 0.163524 16 C -0.369800 17 H 0.162914 18 H 0.162974 19 H 0.156947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.146321 2 O -0.575294 3 O -0.571916 4 C 0.006816 5 C -0.011523 6 C 0.049987 7 C -0.018840 8 C 0.007677 13 C 0.052659 14 C -0.041976 16 C -0.043912 APT charges: 1 1 S 1.112464 2 O -0.574728 3 O -0.559774 4 C -0.161759 5 C -0.189358 6 C 0.058774 7 C -0.191902 8 C -0.149372 9 H 0.179698 10 H 0.180748 11 H 0.173476 12 H 0.178487 13 C 0.061070 14 C -0.448424 15 H 0.170866 16 C -0.451063 17 H 0.222681 18 H 0.168617 19 H 0.219526 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.112464 2 O -0.574728 3 O -0.559774 4 C 0.017938 5 C -0.008610 6 C 0.058774 7 C -0.018426 8 C 0.029116 13 C 0.061070 14 C -0.058033 16 C -0.059765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6416 Y= -0.1170 Z= -1.9131 Tot= 2.0212 N-N= 3.212480196594D+02 E-N=-5.712636764490D+02 KE=-3.404629390724D+01 Exact polarizability: 77.914 14.397 143.088 42.139 -11.091 63.625 Approx polarizability: 57.064 18.342 130.773 30.916 -6.442 46.415 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 --- -17.5019 -0.3446 -0.2447 -0.0272 0.3197 0.6115 Low frequencies --- 1.0424 13.0727 18.5898 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 356.3388977 24.0263064 68.4664118 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 -- -17.5017 13.0724 18.5895 Red. masses -- 5.3913 7.1066 10.5529 Frc consts -- 0.0010 0.0007 0.0021 IR Inten -- 0.0938 0.0629 0.2217 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.07 0.01 0.22 0.00 0.04 -0.06 -0.08 0.00 2 8 0.18 0.03 -0.08 0.20 0.05 0.13 0.16 0.15 0.43 3 8 -0.21 0.10 0.09 0.16 0.03 -0.03 -0.22 0.05 -0.49 4 6 -0.18 0.00 0.10 -0.21 0.01 0.01 0.02 0.03 -0.13 5 6 -0.15 -0.06 0.10 -0.12 -0.03 -0.10 -0.01 -0.04 -0.07 6 6 0.00 -0.08 0.01 -0.05 -0.04 -0.11 0.00 -0.06 0.03 7 6 0.08 0.03 -0.05 -0.21 0.04 0.11 0.07 0.07 -0.01 8 6 -0.06 0.06 0.02 -0.25 0.04 0.11 0.06 0.08 -0.11 9 1 -0.29 0.02 0.16 -0.26 0.02 0.02 0.01 0.05 -0.21 10 1 -0.25 -0.10 0.16 -0.09 -0.05 -0.18 -0.05 -0.07 -0.08 11 1 0.17 0.07 -0.11 -0.23 0.06 0.19 0.10 0.11 0.02 12 1 -0.08 0.12 0.03 -0.32 0.08 0.20 0.08 0.13 -0.17 13 6 0.12 -0.05 -0.06 -0.12 -0.01 -0.01 0.05 0.00 0.08 14 6 0.26 -0.11 -0.14 -0.11 -0.01 -0.02 0.06 0.01 0.19 15 1 0.30 -0.17 -0.15 -0.05 -0.04 -0.10 0.04 -0.03 0.25 16 6 0.02 -0.12 0.00 0.07 -0.08 -0.21 -0.01 -0.14 0.07 17 1 -0.07 -0.14 0.06 0.12 -0.11 -0.28 -0.04 -0.18 0.04 18 1 0.13 -0.13 -0.06 0.12 -0.09 -0.22 -0.01 -0.16 0.15 19 1 0.35 -0.09 -0.19 -0.15 0.01 0.05 0.09 0.05 0.22 4 5 6 A A A Frequencies -- 29.7061 37.8266 47.2802 Red. masses -- 5.1356 9.2124 5.4911 Frc consts -- 0.0027 0.0078 0.0072 IR Inten -- 1.0351 0.5939 11.7255 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.00 0.06 -0.02 0.13 -0.02 0.22 -0.05 -0.10 2 8 -0.19 0.03 0.11 -0.35 0.19 0.09 -0.04 0.00 -0.02 3 8 -0.16 0.02 0.08 0.43 0.05 -0.16 -0.16 0.02 0.01 4 6 0.08 0.00 -0.07 -0.09 -0.04 0.01 0.06 0.01 -0.07 5 6 0.18 -0.01 -0.19 -0.07 -0.09 0.02 0.05 0.02 -0.06 6 6 0.13 -0.02 -0.12 -0.03 -0.11 0.05 -0.07 0.02 0.08 7 6 -0.06 0.02 0.15 0.03 -0.01 0.01 -0.08 0.02 0.10 8 6 -0.05 0.02 0.14 -0.05 0.00 0.03 -0.03 0.01 0.05 9 1 0.10 0.01 -0.12 -0.13 -0.03 -0.01 0.13 0.02 -0.17 10 1 0.28 -0.02 -0.34 -0.09 -0.12 0.00 0.12 0.03 -0.14 11 1 -0.16 0.03 0.31 0.07 0.02 0.02 -0.14 0.03 0.19 12 1 -0.14 0.02 0.27 -0.08 0.05 0.05 -0.06 0.01 0.11 13 6 0.06 0.00 -0.04 0.07 -0.08 -0.01 -0.02 0.01 0.02 14 6 0.11 -0.03 -0.14 0.21 -0.14 -0.10 0.09 -0.04 -0.12 15 1 0.21 -0.06 -0.29 0.24 -0.20 -0.12 0.15 -0.08 -0.20 16 6 0.14 -0.03 -0.12 -0.11 -0.14 0.12 -0.26 0.04 0.25 17 1 0.19 -0.04 -0.18 -0.17 -0.16 0.15 -0.29 0.05 0.28 18 1 0.10 -0.03 -0.07 -0.11 -0.15 0.16 -0.39 0.05 0.34 19 1 0.06 -0.02 -0.08 0.29 -0.12 -0.14 0.13 -0.04 -0.17 7 8 9 A A A Frequencies -- 53.4376 193.8171 233.6488 Red. masses -- 6.9936 3.2246 20.2768 Frc consts -- 0.0118 0.0714 0.6522 IR Inten -- 19.2776 1.1282 56.6598 Atom AN X Y Z X Y Z X Y Z 1 16 0.21 -0.02 -0.09 0.00 0.00 0.00 0.16 0.06 0.49 2 8 -0.35 0.08 0.08 0.00 0.00 0.00 -0.21 -0.36 -0.44 3 8 -0.20 0.06 0.06 0.00 0.00 0.00 -0.12 0.25 -0.53 4 6 -0.07 -0.02 0.10 -0.09 -0.01 0.14 0.00 0.00 0.00 5 6 -0.10 -0.02 0.13 0.11 -0.02 -0.14 0.00 0.00 0.01 6 6 0.03 -0.02 -0.01 0.08 -0.01 -0.12 0.00 0.00 0.00 7 6 0.11 -0.02 -0.12 0.11 -0.02 -0.14 0.00 0.00 0.00 8 6 0.06 -0.01 -0.07 -0.08 0.00 0.14 0.00 0.00 -0.01 9 1 -0.15 -0.01 0.19 -0.20 -0.01 0.27 0.01 0.00 -0.01 10 1 -0.18 -0.03 0.24 0.24 -0.01 -0.30 0.00 0.00 0.00 11 1 0.20 -0.02 -0.25 0.22 -0.03 -0.31 0.00 0.00 0.00 12 1 0.11 0.00 -0.16 -0.18 0.02 0.29 0.01 0.00 -0.02 13 6 0.02 -0.02 0.01 0.09 0.00 -0.12 0.00 0.00 0.00 14 6 -0.06 0.02 0.15 -0.05 0.06 0.11 0.00 0.00 0.00 15 1 -0.14 0.05 0.26 -0.13 0.09 0.23 0.00 0.00 -0.02 16 6 0.17 -0.04 -0.13 -0.12 -0.01 0.07 0.02 0.00 -0.01 17 1 0.18 -0.05 -0.16 -0.20 -0.02 0.13 -0.01 0.00 0.00 18 1 0.30 -0.05 -0.23 -0.23 -0.01 0.17 0.02 0.00 -0.02 19 1 -0.07 0.03 0.16 -0.10 0.09 0.19 0.00 -0.01 -0.01 10 11 12 A A A Frequencies -- 332.6482 388.7955 392.0963 Red. masses -- 2.5534 2.1157 2.4248 Frc consts -- 0.1665 0.1884 0.2196 IR Inten -- 0.0514 0.0806 7.7455 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.03 -0.09 0.00 0.14 0.01 -0.03 -0.07 5 6 0.00 0.04 0.00 0.06 -0.02 -0.06 -0.08 -0.08 0.08 6 6 0.04 0.04 0.02 0.07 -0.02 -0.09 0.10 -0.08 -0.12 7 6 0.04 0.00 0.02 -0.06 0.02 0.08 0.01 0.02 0.13 8 6 0.03 0.01 -0.01 0.10 0.00 -0.14 0.04 0.03 -0.01 9 1 -0.02 0.02 0.08 -0.34 0.00 0.46 -0.04 -0.01 -0.09 10 1 -0.01 0.03 0.01 0.05 -0.02 -0.05 -0.28 -0.10 0.31 11 1 0.04 0.00 0.00 -0.08 0.02 0.11 -0.13 0.06 0.38 12 1 0.06 0.02 -0.06 0.32 -0.02 -0.48 -0.02 0.09 0.05 13 6 0.03 0.04 0.03 -0.05 0.01 0.07 0.16 -0.02 -0.10 14 6 -0.16 0.09 -0.17 0.02 -0.02 -0.01 -0.07 0.06 0.00 15 1 -0.21 0.33 -0.27 0.18 -0.10 -0.23 -0.03 0.16 -0.17 16 6 0.05 -0.23 0.10 -0.04 0.02 0.00 -0.07 0.05 0.00 17 1 -0.09 -0.43 -0.01 0.07 0.04 -0.06 -0.27 0.16 0.31 18 1 0.21 -0.32 0.28 -0.25 0.04 0.15 -0.02 0.10 -0.22 19 1 -0.32 -0.09 -0.28 -0.07 0.04 0.14 -0.36 0.05 0.23 13 14 15 A A A Frequencies -- 422.4426 492.5440 549.3301 Red. masses -- 3.0131 4.0530 5.3551 Frc consts -- 0.3168 0.5793 0.9521 IR Inten -- 3.1899 2.4888 0.6946 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.08 0.10 -0.04 0.04 0.18 0.00 0.17 0.16 0.08 5 6 0.02 -0.04 -0.07 0.01 0.17 0.05 0.17 -0.18 0.19 6 6 0.09 -0.10 0.14 0.19 0.10 -0.03 -0.05 -0.11 -0.07 7 6 0.07 0.03 -0.03 -0.16 -0.04 -0.06 -0.11 0.24 -0.16 8 6 -0.08 0.08 -0.05 -0.14 -0.04 -0.12 0.11 0.19 0.11 9 1 -0.11 0.11 -0.08 0.12 0.12 0.12 0.04 0.22 -0.10 10 1 0.02 -0.15 -0.25 -0.14 0.10 0.16 0.06 -0.18 0.29 11 1 0.24 0.12 -0.10 -0.20 0.03 0.12 -0.04 0.21 -0.28 12 1 -0.08 0.14 -0.08 -0.12 -0.17 -0.04 0.12 -0.02 0.21 13 6 0.05 -0.15 0.11 -0.01 -0.15 -0.16 -0.11 -0.08 -0.04 14 6 -0.12 -0.11 -0.07 -0.01 -0.15 0.07 -0.08 -0.11 -0.03 15 1 -0.21 0.15 -0.13 0.09 -0.36 0.07 0.03 -0.16 -0.20 16 6 0.08 0.14 0.07 0.09 -0.03 0.14 -0.08 -0.09 -0.08 17 1 0.28 0.34 0.14 -0.20 -0.18 0.22 0.06 -0.09 -0.20 18 1 -0.13 0.24 -0.08 0.29 -0.11 0.22 -0.23 -0.09 0.06 19 1 -0.26 -0.31 -0.22 -0.02 0.05 0.35 -0.20 -0.06 0.13 16 17 18 A A A Frequencies -- 580.3121 603.1251 706.2859 Red. masses -- 1.0710 1.1668 2.6790 Frc consts -- 0.2125 0.2501 0.7874 IR Inten -- 12.4903 0.5625 0.8964 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 -0.01 0.02 0.05 -0.03 0.01 0.06 5 6 0.00 0.00 0.01 0.05 -0.02 -0.02 0.02 0.00 -0.01 6 6 0.03 0.00 -0.03 -0.03 -0.01 0.02 -0.19 0.01 0.18 7 6 -0.01 0.00 0.02 -0.04 0.03 0.02 -0.01 0.01 0.02 8 6 0.01 0.00 -0.02 0.04 0.02 -0.02 0.04 0.01 -0.05 9 1 -0.07 0.01 0.09 -0.06 0.02 0.08 -0.03 0.01 0.06 10 1 -0.14 -0.01 0.18 0.15 -0.01 -0.15 0.30 0.03 -0.35 11 1 -0.13 0.03 0.22 -0.11 0.04 0.13 -0.24 0.06 0.41 12 1 -0.05 0.01 0.08 0.09 -0.01 -0.09 0.04 0.01 -0.05 13 6 0.03 -0.01 -0.04 0.00 -0.02 -0.03 0.15 -0.06 -0.21 14 6 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.02 0.01 0.02 15 1 -0.29 0.12 0.42 -0.24 0.08 0.35 0.04 0.01 -0.08 16 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.02 17 1 0.29 -0.01 -0.26 -0.37 0.01 0.33 0.31 -0.04 -0.31 18 1 -0.33 0.01 0.29 0.38 -0.01 -0.38 -0.05 -0.01 0.09 19 1 0.26 -0.12 -0.38 0.22 -0.10 -0.32 -0.27 0.08 0.33 19 20 21 A A A Frequencies -- 802.4878 821.5646 839.1245 Red. masses -- 1.4353 3.7537 3.3903 Frc consts -- 0.5446 1.4928 1.4065 IR Inten -- 64.8986 11.0835 0.4226 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.07 0.05 0.08 0.24 0.01 0.03 0.06 0.01 5 6 -0.01 -0.02 0.08 0.15 -0.07 0.05 -0.02 0.20 -0.02 6 6 0.02 -0.02 -0.04 -0.10 -0.07 0.01 -0.10 0.08 -0.11 7 6 -0.02 -0.04 0.07 0.09 -0.15 0.01 0.16 -0.03 0.12 8 6 -0.09 -0.02 0.01 -0.18 -0.08 -0.16 0.04 0.03 0.04 9 1 0.38 0.06 -0.45 -0.11 0.20 0.40 0.12 0.02 0.12 10 1 0.20 -0.04 -0.24 -0.09 -0.15 0.23 0.00 0.29 0.11 11 1 0.21 -0.04 -0.24 -0.01 -0.05 0.29 0.29 0.07 0.08 12 1 0.27 -0.07 -0.52 -0.38 -0.13 0.22 0.04 0.17 -0.02 13 6 0.04 0.01 -0.03 0.03 0.08 0.09 0.05 -0.15 0.07 14 6 0.02 0.03 0.00 0.05 0.10 0.01 -0.01 -0.19 0.05 15 1 -0.07 0.08 0.11 0.11 0.20 -0.17 -0.08 0.05 -0.06 16 6 -0.02 -0.01 -0.02 -0.07 -0.05 -0.07 -0.13 0.01 -0.14 17 1 0.03 -0.01 -0.07 -0.04 0.04 0.00 -0.30 -0.26 -0.30 18 1 -0.14 0.00 0.06 -0.06 0.00 -0.28 0.04 -0.10 0.03 19 1 0.04 0.01 -0.05 -0.04 0.03 -0.01 -0.26 -0.42 -0.07 22 23 24 A A A Frequencies -- 895.7339 952.7053 955.8562 Red. masses -- 1.5235 1.5598 1.5610 Frc consts -- 0.7202 0.8341 0.8403 IR Inten -- 0.7064 2.9907 5.3224 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 -0.07 0.00 -0.02 0.03 0.00 -0.04 -0.01 5 6 0.06 0.00 -0.08 -0.02 0.10 -0.04 0.02 -0.09 0.01 6 6 -0.05 0.00 0.06 0.00 -0.03 0.00 0.01 0.03 0.00 7 6 -0.06 0.00 0.08 -0.07 0.03 -0.07 -0.08 0.02 -0.05 8 6 -0.04 0.00 0.07 0.00 -0.02 0.03 -0.04 -0.01 -0.02 9 1 -0.24 0.00 0.31 0.19 -0.06 0.02 -0.10 -0.02 -0.01 10 1 -0.34 -0.02 0.44 -0.05 0.14 0.09 0.01 -0.09 0.00 11 1 0.30 -0.04 -0.47 -0.17 -0.01 0.01 -0.06 0.01 -0.07 12 1 0.21 -0.03 -0.32 0.10 -0.17 -0.04 0.00 -0.10 -0.03 13 6 0.04 -0.01 -0.07 0.02 0.01 0.01 0.02 0.01 0.02 14 6 0.00 0.01 -0.01 0.08 -0.01 0.06 0.10 0.00 0.07 15 1 -0.05 0.01 0.08 -0.02 0.44 -0.16 -0.02 0.50 -0.17 16 6 0.01 0.00 0.01 0.00 -0.11 0.01 0.00 0.12 0.00 17 1 0.07 0.02 -0.01 0.22 0.28 0.23 -0.23 -0.28 -0.22 18 1 0.06 0.01 -0.07 -0.31 0.11 -0.36 0.33 -0.11 0.37 19 1 -0.01 0.05 0.05 -0.26 -0.31 -0.10 -0.27 -0.33 -0.11 25 26 27 A A A Frequencies -- 959.4914 983.7487 993.9710 Red. masses -- 1.4561 1.6674 16.4518 Frc consts -- 0.7898 0.9507 9.5766 IR Inten -- 0.6068 0.0527 8.6765 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.02 0.19 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.63 -0.29 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.67 -0.08 4 6 -0.05 0.00 0.06 0.08 0.00 -0.12 0.00 0.00 0.00 5 6 0.07 -0.02 -0.09 -0.06 0.00 0.08 0.00 0.00 0.00 6 6 -0.01 0.01 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 7 6 0.07 -0.01 -0.08 0.06 -0.01 -0.08 0.00 0.00 0.00 8 6 -0.04 0.01 0.07 -0.07 0.01 0.12 0.00 0.00 0.00 9 1 0.20 0.01 -0.35 -0.34 0.00 0.46 0.00 0.00 0.00 10 1 -0.33 -0.04 0.42 0.23 0.01 -0.31 0.00 0.00 0.00 11 1 -0.27 0.04 0.46 -0.19 0.02 0.31 0.00 0.00 0.00 12 1 0.22 0.02 -0.36 0.31 -0.03 -0.47 0.00 0.00 0.01 13 6 -0.02 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 14 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 15 1 0.05 -0.10 -0.05 0.03 -0.04 -0.04 0.01 0.00 -0.02 16 6 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 17 1 -0.03 -0.05 -0.06 -0.03 0.01 0.04 0.05 -0.01 -0.05 18 1 0.14 -0.02 0.01 -0.06 0.01 0.02 0.06 0.00 -0.04 19 1 0.05 0.04 0.00 0.03 0.00 -0.03 0.01 -0.02 -0.02 28 29 30 A A A Frequencies -- 1032.3895 1039.8841 1096.3176 Red. masses -- 1.3833 1.3565 1.8788 Frc consts -- 0.8687 0.8643 1.3304 IR Inten -- 6.6501 185.2840 3.7078 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.17 -0.03 5 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.02 -0.04 6 6 -0.03 0.00 0.03 -0.03 0.00 0.03 0.00 -0.03 0.01 7 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.02 -0.07 0.02 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.15 -0.05 0.09 9 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.20 0.22 -0.15 10 1 -0.02 0.01 0.04 -0.04 0.00 0.06 -0.35 -0.37 -0.28 11 1 0.04 0.01 -0.05 -0.03 0.00 0.05 -0.33 -0.45 -0.17 12 1 -0.01 0.00 0.01 0.00 0.00 -0.01 0.17 -0.25 0.14 13 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 -0.02 0.01 -0.03 14 6 -0.08 0.03 0.11 0.06 -0.02 -0.08 0.01 0.00 0.01 15 1 0.30 -0.14 -0.44 -0.23 0.10 0.34 0.01 0.04 -0.02 16 6 0.08 0.00 -0.07 0.10 0.00 -0.09 0.00 0.02 -0.01 17 1 -0.30 0.02 0.29 -0.41 0.02 0.38 -0.05 -0.05 -0.03 18 1 -0.31 0.01 0.28 -0.40 0.01 0.37 0.02 -0.01 0.05 19 1 0.31 -0.12 -0.44 -0.24 0.10 0.34 -0.04 -0.06 -0.03 31 32 33 A A A Frequencies -- 1161.8090 1192.6178 1263.6525 Red. masses -- 1.4156 1.0630 1.3635 Frc consts -- 1.1258 0.8908 1.2828 IR Inten -- 14.5141 3.2668 0.7130 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 5 6 0.04 -0.06 0.03 0.01 0.01 0.01 -0.02 0.03 -0.01 6 6 -0.01 0.10 -0.02 0.01 -0.04 0.01 0.01 -0.11 0.01 7 6 0.04 -0.05 0.03 0.01 0.01 0.00 -0.02 0.02 -0.02 8 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 9 1 -0.43 0.17 -0.32 0.48 -0.19 0.36 -0.02 0.02 -0.01 10 1 0.21 0.19 0.16 -0.16 -0.23 -0.12 0.35 0.51 0.28 11 1 -0.16 -0.26 -0.09 -0.20 -0.21 -0.11 -0.44 -0.45 -0.24 12 1 -0.13 0.53 -0.12 -0.15 0.60 -0.14 -0.02 0.02 -0.01 13 6 -0.07 0.01 -0.06 -0.03 0.01 -0.03 0.09 -0.02 0.07 14 6 0.03 -0.04 0.03 0.01 0.00 0.01 -0.02 0.02 -0.02 15 1 0.00 0.07 -0.04 0.00 0.04 -0.01 0.01 -0.08 0.04 16 6 0.02 -0.04 0.03 0.00 0.01 0.00 -0.01 0.03 -0.02 17 1 0.12 0.14 0.13 -0.03 -0.03 -0.02 -0.07 -0.09 -0.09 18 1 -0.05 0.02 -0.07 0.03 -0.01 0.03 0.06 -0.03 0.07 19 1 -0.14 -0.18 -0.04 -0.03 -0.03 -0.02 0.10 0.11 0.02 34 35 36 A A A Frequencies -- 1276.5838 1312.4376 1330.7674 Red. masses -- 19.8127 1.2401 1.1823 Frc consts -- 19.0236 1.2586 1.2337 IR Inten -- 172.3042 8.0927 33.2840 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.53 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.50 0.28 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.14 -0.55 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.05 0.01 5 6 0.00 0.00 0.00 -0.02 -0.07 -0.01 0.02 0.00 0.01 6 6 0.00 0.02 0.00 -0.02 0.03 -0.03 0.01 0.06 0.02 7 6 0.01 -0.01 0.00 0.06 0.02 0.04 0.00 0.03 0.00 8 6 0.01 0.00 0.00 -0.02 0.04 -0.01 -0.04 0.03 -0.03 9 1 -0.01 0.00 -0.01 0.29 -0.11 0.21 -0.05 -0.02 -0.03 10 1 -0.07 -0.09 -0.03 0.10 0.10 0.07 -0.10 -0.17 -0.08 11 1 0.11 0.11 0.06 -0.07 -0.12 -0.04 -0.15 -0.15 -0.09 12 1 0.00 0.00 0.00 0.09 -0.35 0.08 0.00 -0.10 0.00 13 6 -0.03 0.00 -0.02 -0.02 0.03 -0.03 0.05 0.02 0.02 14 6 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.03 -0.01 15 1 0.01 0.02 -0.04 0.06 -0.32 0.14 0.10 -0.45 0.20 16 6 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.02 0.00 0.02 17 1 0.00 -0.01 0.01 0.21 0.33 0.22 -0.19 -0.32 -0.20 18 1 -0.04 0.02 -0.06 0.24 -0.14 0.27 -0.31 0.19 -0.34 19 1 0.00 -0.02 -0.01 -0.29 -0.28 -0.12 -0.31 -0.28 -0.13 37 38 39 A A A Frequencies -- 1351.9427 1375.2886 1411.9276 Red. masses -- 1.5330 1.7556 6.0186 Frc consts -- 1.6509 1.9565 7.0693 IR Inten -- 1.9796 3.4604 21.4416 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.02 -0.04 0.06 -0.10 0.04 -0.11 0.14 -0.08 5 6 -0.02 -0.10 -0.01 0.04 0.04 0.03 -0.03 -0.22 -0.02 6 6 0.01 0.08 0.01 -0.03 0.10 -0.03 -0.06 0.35 -0.07 7 6 0.08 0.02 0.05 0.04 0.05 0.02 -0.19 -0.04 -0.12 8 6 -0.01 0.06 -0.01 -0.08 0.07 -0.06 0.12 -0.14 0.09 9 1 0.28 -0.12 0.20 -0.14 -0.01 -0.10 0.34 -0.08 0.24 10 1 0.14 0.13 0.11 -0.27 -0.38 -0.21 0.07 0.00 0.05 11 1 -0.10 -0.16 -0.05 -0.34 -0.35 -0.19 0.01 0.09 0.00 12 1 0.09 -0.33 0.08 0.00 -0.18 0.01 -0.07 0.43 -0.06 13 6 -0.07 -0.02 -0.05 0.07 -0.04 0.06 0.28 -0.08 0.22 14 6 -0.01 -0.06 0.01 -0.03 -0.06 -0.01 -0.04 -0.01 -0.03 15 1 -0.10 0.39 -0.19 -0.07 0.18 -0.10 0.02 -0.14 0.06 16 6 0.04 0.00 0.05 -0.04 -0.03 -0.04 -0.01 -0.05 -0.01 17 1 -0.14 -0.27 -0.14 0.15 0.27 0.15 0.11 0.18 0.10 18 1 -0.26 0.18 -0.28 0.12 -0.10 0.13 -0.09 0.04 -0.10 19 1 0.25 0.21 0.12 0.26 0.21 0.12 0.16 0.14 0.08 40 41 42 A A A Frequencies -- 1715.9841 1749.4100 1752.9745 Red. masses -- 10.0599 9.4200 9.7736 Frc consts -- 17.4530 16.9857 17.6951 IR Inten -- 0.4668 0.7446 0.9242 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.35 -0.01 -0.26 0.26 0.09 0.19 -0.09 0.00 -0.06 5 6 0.33 0.16 0.25 -0.22 -0.10 -0.16 0.05 -0.01 0.04 6 6 -0.09 -0.04 -0.09 -0.23 -0.09 -0.24 0.33 0.05 0.35 7 6 0.14 0.41 0.06 0.08 0.27 0.04 0.00 0.09 0.00 8 6 -0.02 -0.44 0.02 -0.08 -0.31 -0.03 -0.01 -0.14 0.00 9 1 -0.16 -0.13 -0.12 -0.09 0.18 -0.07 -0.04 -0.04 -0.03 10 1 0.09 -0.14 0.05 -0.08 0.07 -0.07 0.09 0.04 0.08 11 1 -0.12 0.10 -0.07 -0.06 0.10 -0.05 0.03 0.12 0.00 12 1 -0.11 -0.20 -0.06 -0.15 0.12 -0.10 -0.05 -0.04 -0.04 13 6 -0.05 -0.12 0.00 0.11 0.29 -0.01 0.10 0.47 -0.07 14 6 0.01 0.07 -0.01 -0.10 -0.27 0.01 -0.12 -0.36 0.03 15 1 0.01 0.01 0.02 -0.14 -0.04 -0.08 -0.17 -0.06 -0.11 16 6 0.05 0.01 0.05 0.20 0.08 0.22 -0.25 -0.08 -0.27 17 1 0.02 -0.02 0.04 0.07 -0.13 0.07 -0.10 0.12 -0.12 18 1 0.01 0.02 0.00 0.03 0.18 0.04 -0.05 -0.19 -0.03 19 1 -0.01 0.04 -0.03 0.09 -0.08 0.08 0.07 -0.15 0.11 43 44 45 A A A Frequencies -- 1766.4055 2723.3556 2725.5961 Red. masses -- 9.8266 1.0945 1.0955 Frc consts -- 18.0648 4.7826 4.7950 IR Inten -- 0.0693 40.5115 38.4870 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.24 -0.07 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.25 0.14 0.19 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.23 -0.14 -0.23 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.13 -0.31 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.06 0.28 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.09 -0.14 0.05 -0.01 -0.03 -0.01 0.00 0.00 0.00 10 1 0.03 -0.17 0.00 -0.07 0.08 -0.05 -0.03 0.03 -0.02 11 1 0.15 -0.02 0.08 -0.03 0.04 -0.02 0.04 -0.06 0.03 12 1 0.12 -0.10 0.08 0.02 0.01 0.01 -0.02 -0.01 -0.01 13 6 0.16 0.33 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.08 -0.25 0.02 -0.03 0.01 -0.02 0.06 -0.01 0.05 15 1 -0.11 -0.05 -0.07 0.27 0.13 0.14 -0.54 -0.27 -0.29 16 6 0.17 0.06 0.18 -0.01 0.08 -0.01 -0.01 0.04 -0.01 17 1 0.06 -0.11 0.06 0.31 -0.39 0.36 0.16 -0.20 0.18 18 1 0.03 0.12 0.03 -0.18 -0.59 -0.19 -0.09 -0.28 -0.09 19 1 0.09 -0.09 0.08 0.12 -0.21 0.14 -0.25 0.44 -0.30 46 47 48 A A A Frequencies -- 2742.5688 2747.7489 2754.9140 Red. masses -- 1.0708 1.0694 1.0731 Frc consts -- 4.7452 4.7572 4.7986 IR Inten -- 106.8759 36.1661 91.3051 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.03 0.01 -0.01 0.00 0.00 -0.01 -0.05 -0.01 5 6 0.04 -0.04 0.03 -0.02 0.02 -0.01 0.01 -0.02 0.01 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.02 0.01 0.03 -0.04 0.02 0.02 -0.03 0.02 8 6 -0.01 0.00 -0.01 -0.03 -0.02 -0.02 0.03 0.01 0.02 9 1 -0.11 -0.42 -0.08 0.01 0.03 0.00 0.17 0.64 0.12 10 1 -0.48 0.56 -0.35 0.21 -0.24 0.15 -0.19 0.22 -0.14 11 1 -0.14 0.18 -0.10 -0.41 0.52 -0.30 -0.27 0.35 -0.20 12 1 0.17 0.07 0.10 0.46 0.18 0.29 -0.36 -0.14 -0.23 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 -0.04 -0.02 -0.02 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 0.04 -0.04 0.00 0.00 0.00 0.01 -0.02 0.01 18 1 0.03 0.09 0.03 -0.01 -0.04 -0.01 0.01 0.05 0.01 19 1 -0.02 0.03 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 2763.9295 2778.9712 2787.6241 Red. masses -- 1.0800 1.0547 1.0547 Frc consts -- 4.8612 4.7991 4.8288 IR Inten -- 200.3397 233.9622 115.5014 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.04 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.14 0.55 0.11 0.01 0.05 0.01 0.02 0.07 0.01 10 1 -0.16 0.18 -0.11 -0.02 0.03 -0.02 -0.04 0.04 -0.03 11 1 0.22 -0.28 0.16 -0.01 0.01 -0.01 0.04 -0.05 0.03 12 1 0.51 0.20 0.32 -0.02 -0.01 -0.01 0.06 0.02 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 -0.01 -0.04 0.01 0.01 0.05 -0.01 15 1 0.07 0.03 0.04 0.32 0.13 0.18 -0.42 -0.18 -0.24 16 6 0.00 0.00 0.00 0.03 0.01 0.04 0.03 0.01 0.03 17 1 0.03 -0.04 0.03 -0.27 0.39 -0.31 -0.21 0.30 -0.24 18 1 0.02 0.08 0.02 -0.13 -0.51 -0.13 -0.10 -0.40 -0.11 19 1 -0.03 0.04 -0.03 -0.22 0.33 -0.25 0.27 -0.41 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1191.868383223.407503729.32228 X 0.99985 0.00308 0.01718 Y -0.00308 1.00000 -0.00017 Z -0.01718 0.00011 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07267 0.02687 0.02323 Rotational constants (GHZ): 1.51421 0.55989 0.48393 1 imaginary frequencies ignored. Zero-point vibrational energy 341861.3 (Joules/Mol) 81.70680 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.81 26.75 42.74 54.42 68.03 (Kelvin) 76.88 278.86 336.17 478.61 559.39 564.14 607.80 708.66 790.36 834.94 867.76 1016.19 1154.60 1182.05 1207.31 1288.76 1370.73 1375.26 1380.49 1415.39 1430.10 1485.38 1496.16 1577.35 1671.58 1715.91 1818.11 1836.72 1888.30 1914.68 1945.14 1978.73 2031.45 2468.92 2517.01 2522.14 2541.46 3918.30 3921.52 3945.94 3953.39 3963.70 3976.67 3998.31 4010.76 Zero-point correction= 0.130208 (Hartree/Particle) Thermal correction to Energy= 0.142195 Thermal correction to Enthalpy= 0.143139 Thermal correction to Gibbs Free Energy= 0.086235 Sum of electronic and zero-point Energies= 0.116087 Sum of electronic and thermal Energies= 0.128074 Sum of electronic and thermal Enthalpies= 0.129018 Sum of electronic and thermal Free Energies= 0.072114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.229 39.724 119.764 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 31.039 Vibrational 87.451 33.762 47.461 Vibration 1 0.593 1.987 7.479 Vibration 2 0.593 1.986 6.779 Vibration 3 0.593 1.984 5.849 Vibration 4 0.594 1.982 5.370 Vibration 5 0.595 1.979 4.928 Vibration 6 0.596 1.976 4.686 Vibration 7 0.635 1.848 2.191 Vibration 8 0.654 1.789 1.851 Vibration 9 0.715 1.610 1.247 Vibration 10 0.757 1.494 1.005 Vibration 11 0.760 1.487 0.992 Vibration 12 0.785 1.421 0.884 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.141 0.546 Vibration 15 0.937 1.074 0.485 Vibration 16 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.216050D-39 -39.665447 -91.333066 Total V=0 0.168262D+21 20.225986 46.572053 Vib (Bot) 0.186254D-53 -53.729894 -123.717653 Vib (Bot) 1 0.158494D+02 1.200014 2.763134 Vib (Bot) 2 0.111437D+02 1.047029 2.410874 Vib (Bot) 3 0.696986D+01 0.843224 1.941594 Vib (Bot) 4 0.547069D+01 0.738042 1.699405 Vib (Bot) 5 0.437342D+01 0.640821 1.475545 Vib (Bot) 6 0.386716D+01 0.587392 1.352521 Vib (Bot) 7 0.103118D+01 0.013334 0.030702 Vib (Bot) 8 0.841613D+00 -0.074887 -0.172435 Vib (Bot) 9 0.560776D+00 -0.251210 -0.578433 Vib (Bot) 10 0.462160D+00 -0.335208 -0.771844 Vib (Bot) 11 0.457187D+00 -0.339906 -0.782663 Vib (Bot) 12 0.414876D+00 -0.382082 -0.879776 Vib (Bot) 13 0.335884D+00 -0.473811 -1.090990 Vib (Bot) 14 0.285864D+00 -0.543841 -1.252241 Vib (Bot) 15 0.262504D+00 -0.580863 -1.337487 Vib (Bot) 16 0.246781D+00 -0.607689 -1.399255 Vib (V=0) 0.145057D+07 6.161538 14.187466 Vib (V=0) 1 0.163573D+02 1.213712 2.794676 Vib (V=0) 2 0.116549D+02 1.066509 2.455727 Vib (V=0) 3 0.748777D+01 0.874352 2.013271 Vib (V=0) 4 0.599349D+01 0.777680 1.790674 Vib (V=0) 5 0.490191D+01 0.690365 1.589624 Vib (V=0) 6 0.439935D+01 0.643389 1.481457 Vib (V=0) 7 0.164601D+01 0.216431 0.498352 Vib (V=0) 8 0.147893D+01 0.169949 0.391322 Vib (V=0) 9 0.125131D+01 0.097366 0.224193 Vib (V=0) 10 0.118088D+01 0.072204 0.166256 Vib (V=0) 11 0.117751D+01 0.070965 0.163402 Vib (V=0) 12 0.114971D+01 0.060588 0.139509 Vib (V=0) 13 0.110234D+01 0.042317 0.097438 Vib (V=0) 14 0.107595D+01 0.031792 0.073204 Vib (V=0) 15 0.106472D+01 0.027235 0.062712 Vib (V=0) 16 0.105758D+01 0.024315 0.055988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.135498D+07 6.131933 14.119298 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000651 -0.000012893 -0.000014178 2 8 0.000001050 0.000007670 0.000012134 3 8 -0.000000241 0.000005182 0.000001778 4 6 0.000000238 -0.000002016 0.000000834 5 6 -0.000001703 0.000000091 -0.000001189 6 6 0.000001359 0.000003290 0.000001189 7 6 0.000000038 0.000004990 0.000001007 8 6 -0.000000354 -0.000004173 -0.000002741 9 1 0.000000331 -0.000000008 -0.000000090 10 1 0.000000007 -0.000000827 0.000000610 11 1 0.000000340 -0.000000290 0.000000268 12 1 0.000000095 0.000000001 0.000000171 13 6 -0.000000049 -0.000000888 0.000000796 14 6 -0.000000492 0.000000586 0.000000149 15 1 0.000000028 -0.000000155 -0.000000060 16 6 0.000000260 -0.000000058 -0.000000745 17 1 0.000000140 -0.000000303 0.000000006 18 1 -0.000000234 -0.000000048 0.000000029 19 1 -0.000000161 -0.000000150 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014178 RMS 0.000003463 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013947 RMS 0.000001624 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 --- -0.00029 0.00019 0.00034 0.00049 0.00083 Eigenvalues --- 0.00116 0.00215 0.00650 0.00890 0.01305 Eigenvalues --- 0.01561 0.01766 0.01850 0.01876 0.02105 Eigenvalues --- 0.02270 0.02513 0.02775 0.03071 0.04448 Eigenvalues --- 0.07503 0.08541 0.08615 0.09793 0.10378 Eigenvalues --- 0.10570 0.10730 0.10930 0.11157 0.11372 Eigenvalues --- 0.13871 0.14737 0.16915 0.25819 0.26288 Eigenvalues --- 0.26820 0.26871 0.27087 0.27899 0.27922 Eigenvalues --- 0.28064 0.34276 0.36893 0.39070 0.41718 Eigenvalues --- 0.51303 0.52194 0.64630 0.71551 0.74994 Eigenvalues --- 0.76681 Eigenvectors required to have negative eigenvalues: R3 R4 D9 D12 D34 1 -0.56623 0.41290 -0.24030 -0.24005 0.23948 D35 A13 A14 A9 D29 1 0.23871 -0.20158 0.17722 -0.16983 -0.16874 Angle between quadratic step and forces= 87.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026909 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65883 0.00001 0.00000 0.00003 0.00003 2.65886 R2 2.65809 -0.00001 0.00000 -0.00001 -0.00001 2.65808 R3 7.08315 0.00000 0.00000 -0.00148 -0.00148 7.08167 R4 7.65920 0.00000 0.00000 -0.00039 -0.00039 7.65881 R5 2.54486 0.00000 0.00000 0.00000 0.00000 2.54486 R6 2.75785 0.00000 0.00000 0.00001 0.00001 2.75786 R7 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R8 2.78492 0.00000 0.00000 0.00000 0.00000 2.78492 R9 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R10 2.81066 0.00000 0.00000 0.00000 0.00000 2.81066 R11 2.53735 0.00000 0.00000 0.00000 0.00000 2.53734 R12 2.54519 0.00000 0.00000 -0.00001 -0.00001 2.54519 R13 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R14 2.78472 0.00000 0.00000 0.00000 0.00000 2.78472 R15 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R16 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R19 2.04296 0.00000 0.00000 0.00000 0.00000 2.04296 R20 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 A1 2.40306 0.00000 0.00000 -0.00003 -0.00003 2.40303 A2 1.62173 0.00000 0.00000 0.00015 0.00015 1.62188 A3 1.13801 0.00000 0.00000 -0.00006 -0.00006 1.13795 A4 2.10560 0.00000 0.00000 0.00000 0.00000 2.10560 A5 2.12972 0.00000 0.00000 0.00000 0.00000 2.12972 A6 2.04786 0.00000 0.00000 -0.00001 -0.00001 2.04786 A7 2.32349 0.00000 0.00000 -0.00019 -0.00019 2.32331 A8 1.38665 0.00000 0.00000 0.00018 0.00018 1.38683 A9 1.01403 0.00000 0.00000 -0.00002 -0.00002 1.01401 A10 2.12568 0.00000 0.00000 -0.00002 -0.00002 2.12566 A11 2.12586 0.00000 0.00000 0.00002 0.00002 2.12588 A12 2.03156 0.00000 0.00000 0.00000 0.00000 2.03156 A13 1.99488 0.00000 0.00000 -0.00019 -0.00019 1.99470 A14 1.65744 0.00000 0.00000 -0.00010 -0.00010 1.65734 A15 1.09640 0.00000 0.00000 0.00029 0.00029 1.09670 A16 2.03789 0.00000 0.00000 -0.00001 -0.00001 2.03788 A17 2.10292 0.00000 0.00000 0.00002 0.00002 2.10294 A18 2.14220 0.00000 0.00000 -0.00001 -0.00001 2.14219 A19 2.12460 0.00000 0.00000 0.00001 0.00001 2.12461 A20 2.12631 0.00000 0.00000 -0.00001 -0.00001 2.12630 A21 2.03220 0.00000 0.00000 0.00000 0.00000 2.03220 A22 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A23 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A24 2.13022 0.00000 0.00000 0.00000 0.00000 2.13023 A25 2.03678 0.00000 0.00000 -0.00001 -0.00001 2.03677 A26 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A27 2.10517 0.00000 0.00000 0.00001 0.00001 2.10518 A28 2.15892 0.00000 0.00000 0.00000 0.00000 2.15892 A29 2.15414 0.00000 0.00000 0.00000 0.00000 2.15414 A30 1.97011 0.00000 0.00000 0.00000 0.00000 1.97011 A31 2.15208 0.00000 0.00000 0.00000 0.00000 2.15209 A32 2.16002 0.00000 0.00000 0.00000 0.00000 2.16002 A33 1.97101 0.00000 0.00000 0.00000 0.00000 1.97101 D1 1.80520 0.00000 0.00000 -0.00005 -0.00005 1.80516 D2 -1.45649 0.00000 0.00000 0.00017 0.00017 -1.45632 D3 1.44172 0.00000 0.00000 0.00006 0.00006 1.44178 D4 -0.72323 0.00000 0.00000 -0.00003 -0.00003 -0.72326 D5 -2.99986 0.00000 0.00000 0.00014 0.00014 -2.99973 D6 0.01089 0.00000 0.00000 0.00011 0.00011 0.01099 D7 -2.12458 0.00000 0.00000 0.00025 0.00025 -2.12433 D8 1.98660 0.00000 0.00000 0.00028 0.00028 1.98688 D9 -1.84511 0.00000 0.00000 -0.00008 -0.00008 -1.84519 D10 0.01512 0.00000 0.00000 0.00002 0.00002 0.01514 D11 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14132 D12 1.29878 0.00000 0.00000 -0.00008 -0.00008 1.29869 D13 -3.12418 0.00000 0.00000 0.00002 0.00002 -3.12416 D14 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D15 0.07937 0.00000 0.00000 0.00005 0.00005 0.07942 D16 -3.06314 0.00000 0.00000 0.00006 0.00006 -3.06308 D17 -3.06442 0.00000 0.00000 0.00005 0.00005 -3.06436 D18 0.07626 0.00000 0.00000 0.00006 0.00006 0.07632 D19 0.25157 0.00000 0.00000 -0.00001 -0.00001 0.25156 D20 2.16294 0.00000 0.00000 -0.00027 -0.00027 2.16266 D21 -0.99793 0.00000 0.00000 -0.00028 -0.00028 -0.99821 D22 -2.09836 0.00000 0.00000 0.00010 0.00010 -2.09826 D23 -0.18700 0.00000 0.00000 -0.00016 -0.00016 -0.18716 D24 2.93532 0.00000 0.00000 -0.00017 -0.00017 2.93515 D25 1.05732 0.00000 0.00000 0.00012 0.00012 1.05744 D26 2.96869 0.00000 0.00000 -0.00015 -0.00015 2.96854 D27 -0.19218 0.00000 0.00000 -0.00015 -0.00015 -0.19233 D28 2.36343 0.00000 0.00000 -0.00006 -0.00006 2.36336 D29 -0.75559 0.00000 0.00000 -0.00003 -0.00003 -0.75562 D30 0.26163 0.00000 0.00000 0.00023 0.00023 0.26186 D31 -2.85739 0.00000 0.00000 0.00026 0.00026 -2.85713 D32 -2.86021 0.00000 0.00000 0.00023 0.00023 -2.85999 D33 0.30395 0.00000 0.00000 0.00026 0.00026 0.30421 D34 -1.79026 0.00000 0.00000 0.00011 0.00011 -1.79015 D35 1.36558 0.00000 0.00000 0.00010 0.00010 1.36568 D36 0.01720 0.00000 0.00000 0.00001 0.00001 0.01721 D37 -3.11015 0.00000 0.00000 0.00001 0.00001 -3.11014 D38 3.13833 0.00000 0.00000 0.00001 0.00001 3.13834 D39 0.01098 0.00000 0.00000 0.00000 0.00000 0.01098 D40 3.13846 0.00000 0.00000 0.00001 0.00001 3.13848 D41 -0.00217 0.00000 0.00000 0.00001 0.00001 -0.00217 D42 0.01078 0.00000 0.00000 0.00002 0.00002 0.01080 D43 -3.12985 0.00000 0.00000 0.00001 0.00001 -3.12984 D44 -0.18266 0.00000 0.00000 -0.00016 -0.00016 -0.18282 D45 2.93685 0.00000 0.00000 -0.00019 -0.00019 2.93666 D46 2.97215 0.00000 0.00000 -0.00015 -0.00015 2.97199 D47 -0.19153 0.00000 0.00000 -0.00018 -0.00018 -0.19171 D48 0.00957 0.00000 0.00000 -0.00001 -0.00001 0.00956 D49 -3.13864 0.00000 0.00000 -0.00001 -0.00001 -3.13865 D50 -3.10859 0.00000 0.00000 0.00002 0.00002 -3.10857 D51 0.02639 0.00000 0.00000 0.00002 0.00002 0.02641 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-7.492223D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.407 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4066 -DE/DX = 0.0 ! ! R3 R(2,5) 3.7482 -DE/DX = 0.0 ! ! R4 R(3,6) 4.0531 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3467 -DE/DX = 0.0 ! ! R6 R(4,8) 1.4594 -DE/DX = 0.0 ! ! R7 R(4,9) 1.0887 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4737 -DE/DX = 0.0 ! ! R9 R(5,10) 1.091 -DE/DX = 0.0 ! ! R10 R(6,13) 1.4873 -DE/DX = 0.0 ! ! R11 R(6,16) 1.3427 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3469 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0896 -DE/DX = 0.0 ! ! R14 R(7,13) 1.4736 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0886 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3426 -DE/DX = 0.0 ! ! R17 R(14,15) 1.081 -DE/DX = 0.0 ! ! R18 R(14,19) 1.0797 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0811 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,3) 137.6851 -DE/DX = 0.0 ! ! A2 A(1,2,5) 92.9183 -DE/DX = 0.0 ! ! A3 A(1,3,6) 65.2033 -DE/DX = 0.0 ! ! A4 A(5,4,8) 120.6419 -DE/DX = 0.0 ! ! A5 A(5,4,9) 122.0241 -DE/DX = 0.0 ! ! A6 A(8,4,9) 117.3339 -DE/DX = 0.0 ! ! A7 A(2,5,4) 133.1264 -DE/DX = 0.0 ! ! A8 A(2,5,6) 79.4494 -DE/DX = 0.0 ! ! A9 A(2,5,10) 58.0997 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.7924 -DE/DX = 0.0 ! ! A11 A(4,5,10) 121.8029 -DE/DX = 0.0 ! ! A12 A(6,5,10) 116.3997 -DE/DX = 0.0 ! ! A13 A(3,6,5) 114.2985 -DE/DX = 0.0 ! ! A14 A(3,6,13) 94.9641 -DE/DX = 0.0 ! ! A15 A(3,6,16) 62.8194 -DE/DX = 0.0 ! ! A16 A(5,6,13) 116.7625 -DE/DX = 0.0 ! ! A17 A(5,6,16) 120.4885 -DE/DX = 0.0 ! ! A18 A(13,6,16) 122.7392 -DE/DX = 0.0 ! ! A19 A(8,7,11) 121.7304 -DE/DX = 0.0 ! ! A20 A(8,7,13) 121.8288 -DE/DX = 0.0 ! ! A21 A(11,7,13) 116.4363 -DE/DX = 0.0 ! ! A22 A(4,8,7) 120.6523 -DE/DX = 0.0 ! ! A23 A(4,8,12) 117.295 -DE/DX = 0.0 ! ! A24 A(7,8,12) 122.0527 -DE/DX = 0.0 ! ! A25 A(6,13,7) 116.6988 -DE/DX = 0.0 ! ! A26 A(6,13,14) 122.6713 -DE/DX = 0.0 ! ! A27 A(7,13,14) 120.6171 -DE/DX = 0.0 ! ! A28 A(13,14,15) 123.6968 -DE/DX = 0.0 ! ! A29 A(13,14,19) 123.4232 -DE/DX = 0.0 ! ! A30 A(15,14,19) 112.879 -DE/DX = 0.0 ! ! A31 A(6,16,17) 123.3053 -DE/DX = 0.0 ! ! A32 A(6,16,18) 123.7599 -DE/DX = 0.0 ! ! A33 A(17,16,18) 112.9304 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 103.4305 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -83.4507 -DE/DX = 0.0 ! ! D3 D(1,2,5,4) 82.6047 -DE/DX = 0.0 ! ! D4 D(1,2,5,6) -41.4381 -DE/DX = 0.0 ! ! D5 D(1,2,5,10) -171.8796 -DE/DX = 0.0 ! ! D6 D(1,3,6,5) 0.6238 -DE/DX = 0.0 ! ! D7 D(1,3,6,13) -121.7293 -DE/DX = 0.0 ! ! D8 D(1,3,6,16) 113.824 -DE/DX = 0.0 ! ! D9 D(8,4,5,2) -105.7169 -DE/DX = 0.0 ! ! D10 D(8,4,5,6) 0.8663 -DE/DX = 0.0 ! ! D11 D(8,4,5,10) -179.9847 -DE/DX = 0.0 ! ! D12 D(9,4,5,2) 74.4145 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -179.0023 -DE/DX = 0.0 ! ! D14 D(9,4,5,10) 0.1467 -DE/DX = 0.0 ! ! D15 D(5,4,8,7) 4.5473 -DE/DX = 0.0 ! ! D16 D(5,4,8,12) -175.5052 -DE/DX = 0.0 ! ! D17 D(9,4,8,7) -175.5781 -DE/DX = 0.0 ! ! D18 D(9,4,8,12) 4.3694 -DE/DX = 0.0 ! ! D19 D(2,5,6,3) 14.414 -DE/DX = 0.0 ! ! D20 D(2,5,6,13) 123.9272 -DE/DX = 0.0 ! ! D21 D(2,5,6,16) -57.1773 -DE/DX = 0.0 ! ! D22 D(4,5,6,3) -120.2273 -DE/DX = 0.0 ! ! D23 D(4,5,6,13) -10.7141 -DE/DX = 0.0 ! ! D24 D(4,5,6,16) 168.1814 -DE/DX = 0.0 ! ! D25 D(10,5,6,3) 60.5801 -DE/DX = 0.0 ! ! D26 D(10,5,6,13) 170.0933 -DE/DX = 0.0 ! ! D27 D(10,5,6,16) -11.0112 -DE/DX = 0.0 ! ! D28 D(3,6,13,7) 135.4144 -DE/DX = 0.0 ! ! D29 D(3,6,13,14) -43.2922 -DE/DX = 0.0 ! ! D30 D(5,6,13,7) 14.9903 -DE/DX = 0.0 ! ! D31 D(5,6,13,14) -163.7162 -DE/DX = 0.0 ! ! D32 D(16,6,13,7) -163.8781 -DE/DX = 0.0 ! ! D33 D(16,6,13,14) 17.4153 -DE/DX = 0.0 ! ! D34 D(3,6,16,17) -102.5741 -DE/DX = 0.0 ! ! D35 D(3,6,16,18) 78.2421 -DE/DX = 0.0 ! ! D36 D(5,6,16,17) 0.9854 -DE/DX = 0.0 ! ! D37 D(5,6,16,18) -178.1984 -DE/DX = 0.0 ! ! D38 D(13,6,16,17) 179.813 -DE/DX = 0.0 ! ! D39 D(13,6,16,18) 0.6292 -DE/DX = 0.0 ! ! D40 D(11,7,8,4) 179.8206 -DE/DX = 0.0 ! ! D41 D(11,7,8,12) -0.1244 -DE/DX = 0.0 ! ! D42 D(13,7,8,4) 0.6175 -DE/DX = 0.0 ! ! D43 D(13,7,8,12) -179.3275 -DE/DX = 0.0 ! ! D44 D(8,7,13,6) -10.4656 -DE/DX = 0.0 ! ! D45 D(8,7,13,14) 168.2693 -DE/DX = 0.0 ! ! D46 D(11,7,13,6) 170.2914 -DE/DX = 0.0 ! ! D47 D(11,7,13,14) -10.9738 -DE/DX = 0.0 ! ! D48 D(6,13,14,15) 0.5482 -DE/DX = 0.0 ! ! D49 D(6,13,14,19) -179.8306 -DE/DX = 0.0 ! ! D50 D(7,13,14,15) -178.1091 -DE/DX = 0.0 ! ! 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0136,-0.00000329,-0.00000119,-0.00000004,-0.00000499,-0.00000101,0.000 00035,0.00000417,0.00000274,-0.00000033,0.,0.00000009,0.,0.00000083,-0 .00000061,-0.00000034,0.00000029,-0.00000027,-0.00000009,0.,-0.0000001 7,0.00000005,0.00000089,-0.00000080,0.00000049,-0.00000059,-0.00000015 ,-0.00000003,0.00000016,0.00000006,-0.00000026,0.00000006,0.00000075,- 0.00000014,0.00000030,0.,0.00000023,0.00000005,-0.00000003,0.00000016, 0.00000015,-0.00000003|||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 13:26:11 2016.