Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4184. 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 06-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropi c-opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 C -3.33333 -0.39216 0. C -1.93817 -0.39216 0. C -1.24064 0.81559 0. C -1.93829 2.0241 -0.0012 C -3.33311 2.02403 -0.00168 C -4.03072 0.81582 -0.00068 H -3.88309 -1.34447 0.00045 H -1.38867 -1.34467 0.00132 H -3.88324 2.97631 -0.00263 H -5.13032 0.816 -0.00086 C -1.16779 3.35749 -0.00128 C 0.29936 0.81571 0.00089 S 0.75163 2.61438 -0.00049 O 1.30719 4.41176 -0.00049 O 2.45098 2.12418 -0.00049 H -1.36705 3.9237 -0.88706 H -1.36762 3.92414 0.88409 H 0.67454 0.3344 -0.87802 H 0.67353 0.336 0.88111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,12) 1.54 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,11) 1.54 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,13) 2.0582 estimate D2E/DX2 ! ! R14 R(11,16) 1.07 estimate D2E/DX2 ! ! R15 R(11,17) 1.07 estimate D2E/DX2 ! ! R16 R(12,13) 1.8547 estimate D2E/DX2 ! ! R17 R(12,18) 1.07 estimate D2E/DX2 ! ! R18 R(12,19) 1.07 estimate D2E/DX2 ! ! R19 R(13,14) 1.8813 estimate D2E/DX2 ! ! R20 R(13,15) 1.7686 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,12) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(4,11,13) 98.8575 estimate D2E/DX2 ! ! A20 A(4,11,16) 111.4102 estimate D2E/DX2 ! ! A21 A(4,11,17) 111.4102 estimate D2E/DX2 ! ! A22 A(13,11,16) 111.4102 estimate D2E/DX2 ! ! A23 A(13,11,17) 111.4102 estimate D2E/DX2 ! ! A24 A(16,11,17) 111.7134 estimate D2E/DX2 ! ! A25 A(3,12,13) 104.1183 estimate D2E/DX2 ! ! A26 A(3,12,18) 110.495 estimate D2E/DX2 ! ! A27 A(3,12,19) 110.495 estimate D2E/DX2 ! ! A28 A(13,12,18) 110.495 estimate D2E/DX2 ! ! A29 A(13,12,19) 110.495 estimate D2E/DX2 ! ! A30 A(18,12,19) 110.576 estimate D2E/DX2 ! ! A31 A(11,13,12) 97.05 estimate D2E/DX2 ! ! A32 A(11,13,14) 86.0118 estimate D2E/DX2 ! ! A33 A(12,13,15) 88.0234 estimate D2E/DX2 ! ! A34 A(14,13,15) 88.9149 estimate D2E/DX2 ! ! A35 L(11,13,15,14,-1) 174.9267 estimate D2E/DX2 ! ! A36 L(12,13,14,15,-1) 176.9383 estimate D2E/DX2 ! ! A37 L(11,13,15,14,-2) 180.0221 estimate D2E/DX2 ! ! A38 L(12,13,14,15,-2) 180.0426 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,12) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9964 estimate D2E/DX2 ! ! D15 D(12,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(12,3,4,11) -0.0151 estimate D2E/DX2 ! ! D17 D(2,3,12,13) 179.9669 estimate D2E/DX2 ! ! D18 D(2,3,12,18) 61.3179 estimate D2E/DX2 ! ! D19 D(2,3,12,19) -61.3841 estimate D2E/DX2 ! ! D20 D(4,3,12,13) -0.0144 estimate D2E/DX2 ! ! D21 D(4,3,12,18) -118.6634 estimate D2E/DX2 ! ! D22 D(4,3,12,19) 118.6346 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -179.9563 estimate D2E/DX2 ! ! D26 D(11,4,5,9) 0.0311 estimate D2E/DX2 ! ! D27 D(3,4,11,13) 0.0323 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 117.2863 estimate D2E/DX2 ! ! D29 D(3,4,11,17) -117.2218 estimate D2E/DX2 ! ! D30 D(5,4,11,13) -179.9983 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -62.7442 estimate D2E/DX2 ! ! D32 D(5,4,11,17) 62.7476 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! ! D37 D(4,11,13,12) -0.0336 estimate D2E/DX2 ! ! D38 D(4,11,13,14) -179.9919 estimate D2E/DX2 ! ! D39 D(16,11,13,12) -117.2877 estimate D2E/DX2 ! ! D40 D(16,11,13,14) 62.754 estimate D2E/DX2 ! ! D41 D(17,11,13,12) 117.2205 estimate D2E/DX2 ! ! D42 D(17,11,13,14) -62.7378 estimate D2E/DX2 ! ! D43 D(3,12,13,11) 0.0278 estimate D2E/DX2 ! ! D44 D(3,12,13,15) -179.9538 estimate D2E/DX2 ! ! D45 D(18,12,13,11) 118.6768 estimate D2E/DX2 ! ! D46 D(18,12,13,15) -61.3047 estimate D2E/DX2 ! ! D47 D(19,12,13,11) -118.6212 estimate D2E/DX2 ! ! D48 D(19,12,13,15) 61.3972 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.333333 -0.392157 0.000000 2 6 0 -1.938173 -0.392157 0.000000 3 6 0 -1.240635 0.815594 0.000000 4 6 0 -1.938289 2.024103 -0.001199 5 6 0 -3.333114 2.024025 -0.001678 6 6 0 -4.030715 0.815819 -0.000682 7 1 0 -3.883092 -1.344474 0.000450 8 1 0 -1.388665 -1.344670 0.001315 9 1 0 -3.883236 2.976306 -0.002631 10 1 0 -5.130319 0.816002 -0.000862 11 6 0 -1.167785 3.357491 -0.001282 12 6 0 0.299365 0.815706 0.000888 13 16 0 0.751634 2.614379 -0.000489 14 8 0 1.307189 4.411765 -0.000489 15 8 0 2.450980 2.124183 -0.000489 16 1 0 -1.367054 3.923704 -0.887055 17 1 0 -1.367617 3.924139 0.884087 18 1 0 0.674541 0.334400 -0.878025 19 1 0 0.673527 0.336002 0.881108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 4.330065 3.827971 2.542941 1.540000 2.542987 12 C 3.828241 2.542737 1.540000 2.543093 3.828178 13 S 5.072102 4.034144 2.684169 2.753927 4.127189 14 O 6.679230 5.797417 4.407250 4.029151 5.218593 15 O 6.307951 5.059312 3.916686 4.390410 5.784962 16 H 4.824912 4.442938 3.234686 2.172449 2.873685 17 H 4.824527 4.442697 3.234314 2.172449 2.873707 18 H 4.166757 2.850454 2.161105 3.232770 4.436678 19 H 4.166712 2.850884 2.161105 3.232604 4.436429 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 2.165516 4.320781 4.989362 0.000000 10 H 1.099604 2.494641 4.320704 2.494420 0.000000 11 C 3.828376 5.429675 4.707347 2.742076 4.707530 12 C 4.330080 4.707369 2.741654 4.707691 5.429684 13 S 5.109372 6.095343 4.500550 4.648980 6.150734 14 O 6.436152 7.750697 6.356428 5.385263 7.373671 15 O 6.612427 7.221638 5.174536 6.391276 7.693337 16 H 4.188042 5.905236 5.342793 2.830360 4.960374 17 H 4.187668 5.904804 5.342291 2.830724 4.959998 18 H 4.810502 4.935824 2.801666 5.340348 5.890480 19 H 4.810163 4.935821 2.802022 5.340064 5.890068 11 12 13 14 15 11 C 0.000000 12 C 2.934826 0.000000 13 S 2.058248 1.854663 0.000000 14 O 2.690166 3.734615 1.881286 0.000000 15 O 3.823155 2.518246 1.768635 2.557594 0.000000 16 H 1.070000 3.636626 2.643704 2.859332 4.312964 17 H 1.070000 3.636100 2.643704 2.859168 4.313235 18 H 3.647180 1.070000 2.444241 4.218437 2.670042 19 H 3.646702 1.070000 2.444241 4.217888 2.670982 16 17 18 19 16 H 0.000000 17 H 1.771142 0.000000 18 H 4.129321 4.490175 0.000000 19 H 4.490209 4.128075 1.759133 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.237087 -0.738153 0.000118 2 6 0 -2.009932 -1.401901 -0.000256 3 6 0 -0.821803 -0.671442 0.000118 4 6 0 -0.860496 0.723448 -0.000332 5 6 0 -2.087393 1.386969 -0.000437 6 6 0 -3.275794 0.656139 0.000185 7 1 0 -4.173710 -1.314243 0.000274 8 1 0 -1.979755 -2.501142 0.000469 9 1 0 -2.118221 2.486298 -0.000800 10 1 0 -4.242897 1.179438 0.000300 11 6 0 0.451585 1.529701 -0.000002 12 6 0 0.532803 -1.404000 0.000593 13 16 0 1.786331 -0.037091 -0.000070 14 8 0 3.130094 1.279547 0.000616 15 8 0 3.047831 -1.276723 -0.000754 16 1 0 0.545675 2.123009 -0.885459 17 1 0 0.545413 2.122709 0.885683 18 1 0 0.633806 -2.005367 -0.878644 19 1 0 0.633702 -2.004418 0.880489 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4053691 0.6062882 0.4871656 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 328.6259952095 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=1902639. 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) = 0.183643371411 A.U. after 25 cycles NFock= 24 Conv=0.55D-08 -V/T= 1.0055 ********************************************************************** 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 -- -1.14243 -1.07118 -1.01554 -0.97271 -0.92644 Alpha occ. eigenvalues -- -0.89362 -0.85790 -0.81257 -0.77713 -0.76070 Alpha occ. eigenvalues -- -0.65671 -0.61273 -0.60519 -0.59885 -0.57184 Alpha occ. eigenvalues -- -0.55494 -0.54959 -0.52723 -0.50577 -0.50485 Alpha occ. eigenvalues -- -0.48417 -0.47387 -0.41355 -0.38922 -0.38893 Alpha occ. eigenvalues -- -0.38360 -0.35518 -0.34473 -0.33031 Alpha virt. eigenvalues -- -0.08420 -0.07360 -0.02451 -0.02327 0.05868 Alpha virt. eigenvalues -- 0.06159 0.07255 0.08705 0.09586 0.12756 Alpha virt. eigenvalues -- 0.14124 0.14446 0.14735 0.15090 0.15659 Alpha virt. eigenvalues -- 0.16231 0.17277 0.17381 0.18069 0.18293 Alpha virt. eigenvalues -- 0.18554 0.18625 0.19131 0.19286 0.19425 Alpha virt. eigenvalues -- 0.19640 0.20148 0.20573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.132845 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153895 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.023544 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.039980 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151230 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.131734 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842658 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838583 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838424 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842719 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.416046 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.500743 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.468666 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.706711 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.700170 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.812552 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.812536 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.793460 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.793503 Mulliken charges: 1 1 C -0.132845 2 C -0.153895 3 C -0.023544 4 C -0.039980 5 C -0.151230 6 C -0.131734 7 H 0.157342 8 H 0.161417 9 H 0.161576 10 H 0.157281 11 C -0.416046 12 C -0.500743 13 S 1.531334 14 O -0.706711 15 O -0.700170 16 H 0.187448 17 H 0.187464 18 H 0.206540 19 H 0.206497 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024496 2 C 0.007523 3 C -0.023544 4 C -0.039980 5 C 0.010346 6 C 0.025547 11 C -0.041134 12 C -0.087707 13 S 1.531334 14 O -0.706711 15 O -0.700170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.9021 Y= -0.4161 Z= 0.0012 Tot= 9.9108 N-N= 3.286259952095D+02 E-N=-5.864614572267D+02 KE=-3.346028750907D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002789879 -0.007258705 -0.000017844 2 6 0.002791991 -0.009192944 0.000127401 3 6 0.031995226 -0.005789412 -0.000034601 4 6 0.015675098 0.036129481 0.000031349 5 6 -0.006494203 0.006661963 0.000013012 6 6 -0.007717761 0.001175297 -0.000057452 7 1 0.002484756 0.003844657 0.000000855 8 1 -0.002324591 0.003823619 -0.000046119 9 1 0.002276229 -0.003910668 0.000005757 10 1 0.004536071 0.000198240 0.000011044 11 6 0.024399025 -0.083243815 -0.000007137 12 6 -0.060097149 0.044241613 -0.000045674 13 16 0.157398161 0.127233867 0.000001951 14 8 -0.055787611 -0.151472682 0.000019138 15 8 -0.143724809 0.035258970 -0.000026433 16 1 0.007556695 0.008282927 -0.008247394 17 1 0.007558042 0.008282916 0.008249729 18 1 0.011142813 -0.007141013 -0.011894439 19 1 0.011121895 -0.007124311 0.011916856 ------------------------------------------------------------------- Cartesian Forces: Max 0.157398161 RMS 0.043128525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.161191832 RMS 0.023032498 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00233 0.00276 0.00972 0.01216 Eigenvalues --- 0.01521 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04252 0.06024 0.06911 Eigenvalues --- 0.07277 0.07537 0.08376 0.08645 0.09450 Eigenvalues --- 0.12654 0.13423 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16325 0.20633 0.22000 0.22318 Eigenvalues --- 0.22651 0.23939 0.24250 0.24700 0.27936 Eigenvalues --- 0.28278 0.28752 0.33709 0.33720 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.40648 0.42196 0.45466 0.46448 0.46466 Eigenvalues --- 0.46496 RFO step: Lambda=-1.48225116D-01 EMin= 2.30000190D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.03300447 RMS(Int)= 0.00176673 Iteration 2 RMS(Cart)= 0.00173633 RMS(Int)= 0.00006943 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00006943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00314 0.00000 0.00262 0.00262 2.63909 R2 2.63584 0.00589 0.00000 0.00499 0.00500 2.64084 R3 2.07796 -0.00457 0.00000 -0.00450 -0.00450 2.07346 R4 2.63562 0.00447 0.00000 0.00325 0.00325 2.63887 R5 2.07805 -0.00447 0.00000 -0.00441 -0.00441 2.07364 R6 2.63697 -0.00062 0.00000 -0.00304 -0.00305 2.63392 R7 2.91018 -0.03095 0.00000 -0.03636 -0.03642 2.87376 R8 2.63584 0.00456 0.00000 0.00339 0.00339 2.63923 R9 2.91018 -0.03493 0.00000 -0.03933 -0.03929 2.87089 R10 2.63643 0.00345 0.00000 0.00293 0.00293 2.63936 R11 2.07825 -0.00452 0.00000 -0.00446 -0.00446 2.07379 R12 2.07795 -0.00454 0.00000 -0.00447 -0.00447 2.07348 R13 3.88953 -0.05717 0.00000 -0.09353 -0.09348 3.79605 R14 2.02201 0.00980 0.00000 0.00900 0.00900 2.03101 R15 2.02201 0.00980 0.00000 0.00900 0.00900 2.03101 R16 3.50480 -0.01849 0.00000 -0.02196 -0.02199 3.48282 R17 2.02201 0.01689 0.00000 0.01551 0.01551 2.03752 R18 2.02201 0.01689 0.00000 0.01551 0.01551 2.03751 R19 3.55512 -0.16119 0.00000 -0.21731 -0.21731 3.33780 R20 3.34224 -0.14787 0.00000 -0.16221 -0.16221 3.18003 A1 2.09437 0.00046 0.00000 0.00083 0.00083 2.09519 A2 2.09435 -0.00047 0.00000 -0.00079 -0.00078 2.09356 A3 2.09447 0.00001 0.00000 -0.00004 -0.00004 2.09443 A4 2.09455 -0.00253 0.00000 -0.00412 -0.00414 2.09041 A5 2.09406 0.00116 0.00000 0.00190 0.00190 2.09596 A6 2.09458 0.00137 0.00000 0.00223 0.00223 2.09681 A7 2.09429 0.00247 0.00000 0.00390 0.00392 2.09822 A8 2.09462 0.00769 0.00000 0.01268 0.01273 2.10735 A9 2.09427 -0.01016 0.00000 -0.01658 -0.01665 2.07762 A10 2.09429 0.00096 0.00000 0.00141 0.00139 2.09569 A11 2.09407 -0.00764 0.00000 -0.01204 -0.01202 2.08205 A12 2.09483 0.00668 0.00000 0.01063 0.01062 2.10545 A13 2.09448 -0.00200 0.00000 -0.00321 -0.00321 2.09126 A14 2.09459 0.00099 0.00000 0.00158 0.00158 2.09618 A15 2.09411 0.00102 0.00000 0.00163 0.00163 2.09575 A16 2.09440 0.00065 0.00000 0.00120 0.00120 2.09560 A17 2.09453 -0.00012 0.00000 -0.00028 -0.00028 2.09425 A18 2.09426 -0.00053 0.00000 -0.00092 -0.00092 2.09333 A19 1.72539 0.01689 0.00000 0.02606 0.02622 1.75161 A20 1.94447 0.00117 0.00000 0.00595 0.00605 1.95053 A21 1.94447 0.00116 0.00000 0.00592 0.00602 1.95050 A22 1.94447 -0.01018 0.00000 -0.01832 -0.01857 1.92590 A23 1.94447 -0.01018 0.00000 -0.01832 -0.01858 1.92590 A24 1.94977 0.00221 0.00000 0.00078 0.00046 1.95023 A25 1.81721 0.00934 0.00000 0.01256 0.01244 1.82964 A26 1.92850 0.00085 0.00000 0.00396 0.00401 1.93251 A27 1.92850 0.00085 0.00000 0.00398 0.00403 1.93253 A28 1.92850 -0.00460 0.00000 -0.00726 -0.00729 1.92121 A29 1.92850 -0.00460 0.00000 -0.00726 -0.00729 1.92121 A30 1.92992 -0.00135 0.00000 -0.00506 -0.00513 1.92478 A31 1.69384 -0.00844 0.00000 -0.01000 -0.00999 1.68385 A32 1.50119 -0.00472 0.00000 -0.00948 -0.00948 1.49171 A33 1.53630 0.00056 0.00000 -0.00025 -0.00026 1.53604 A34 1.55186 0.01259 0.00000 0.01973 0.01973 1.57159 A35 3.05305 0.00788 0.00000 0.01025 0.01025 3.06330 A36 3.08816 0.01315 0.00000 0.01947 0.01947 3.10763 A37 3.14198 0.00002 0.00000 0.00007 0.00007 3.14205 A38 3.14234 0.00002 0.00000 0.00006 0.00006 3.14239 D1 0.00056 -0.00002 0.00000 -0.00005 -0.00005 0.00052 D2 3.14078 0.00002 0.00000 0.00006 0.00006 3.14083 D3 -3.14112 -0.00002 0.00000 -0.00004 -0.00004 -3.14116 D4 -0.00091 0.00002 0.00000 0.00006 0.00006 -0.00085 D5 0.00026 -0.00001 0.00000 -0.00001 -0.00001 0.00025 D6 3.14140 0.00001 0.00000 0.00002 0.00002 3.14143 D7 -3.14124 -0.00001 0.00000 -0.00002 -0.00002 -3.14126 D8 -0.00010 0.00001 0.00000 0.00002 0.00002 -0.00008 D9 -0.00099 0.00002 0.00000 0.00007 0.00007 -0.00093 D10 3.14093 0.00002 0.00000 0.00006 0.00006 3.14099 D11 -3.14120 -0.00001 0.00000 -0.00004 -0.00004 -3.14124 D12 0.00072 -0.00002 0.00000 -0.00004 -0.00005 0.00067 D13 0.00060 -0.00001 0.00000 -0.00003 -0.00003 0.00057 D14 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D15 -3.14132 0.00000 0.00000 -0.00001 -0.00001 -3.14134 D16 -0.00026 0.00001 0.00000 0.00001 0.00001 -0.00025 D17 3.14101 0.00000 0.00000 0.00001 0.00001 3.14103 D18 1.07020 -0.00027 0.00000 -0.00047 -0.00048 1.06972 D19 -1.07135 0.00028 0.00000 0.00051 0.00052 -1.07084 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 -2.07107 -0.00027 0.00000 -0.00048 -0.00049 -2.07155 D22 2.07056 0.00028 0.00000 0.00050 0.00051 2.07107 D23 0.00023 -0.00001 0.00000 -0.00003 -0.00003 0.00020 D24 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D25 -3.14083 -0.00002 0.00000 -0.00005 -0.00005 -3.14088 D26 0.00054 0.00000 0.00000 -0.00001 -0.00002 0.00053 D27 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D28 2.04703 -0.00234 0.00000 -0.00503 -0.00497 2.04207 D29 -2.04591 0.00234 0.00000 0.00503 0.00498 -2.04093 D30 -3.14156 0.00001 0.00000 0.00002 0.00002 -3.14154 D31 -1.09509 -0.00233 0.00000 -0.00500 -0.00494 -1.10004 D32 1.09515 0.00235 0.00000 0.00506 0.00500 1.10015 D33 -0.00066 0.00002 0.00000 0.00005 0.00005 -0.00060 D34 3.14138 0.00000 0.00000 0.00001 0.00001 3.14140 D35 3.14116 0.00001 0.00000 0.00002 0.00002 3.14118 D36 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 D37 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D38 -3.14145 0.00002 0.00000 0.00006 0.00006 -3.14139 D39 -2.04706 -0.00630 0.00000 -0.01344 -0.01325 -2.06030 D40 1.09526 -0.00628 0.00000 -0.01338 -0.01319 1.08208 D41 2.04588 0.00629 0.00000 0.01341 0.01322 2.05910 D42 -1.09498 0.00631 0.00000 0.01347 0.01328 -1.08170 D43 0.00049 0.00000 0.00000 0.00000 0.00000 0.00048 D44 -3.14079 0.00002 0.00000 0.00007 0.00007 -3.14071 D45 2.07130 0.00400 0.00000 0.00816 0.00810 2.07940 D46 -1.06997 0.00402 0.00000 0.00823 0.00818 -1.06179 D47 -2.07033 -0.00401 0.00000 -0.00819 -0.00813 -2.07847 D48 1.07158 -0.00399 0.00000 -0.00811 -0.00806 1.06352 Item Value Threshold Converged? Maximum Force 0.161192 0.000450 NO RMS Force 0.023032 0.000300 NO Maximum Displacement 0.183168 0.001800 NO RMS Displacement 0.033995 0.001200 NO Predicted change in Energy=-6.066504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.326692 -0.387720 0.000002 2 6 0 -1.930157 -0.393170 0.000060 3 6 0 -1.232041 0.816231 0.000028 4 6 0 -1.924426 2.025905 -0.001177 5 6 0 -3.321028 2.032930 -0.001672 6 6 0 -4.021670 0.824690 -0.000715 7 1 0 -3.878221 -1.336258 0.000435 8 1 0 -1.383716 -1.344759 0.001342 9 1 0 -3.866637 2.985087 -0.002631 10 1 0 -5.118906 0.827940 -0.000917 11 6 0 -1.143755 3.329189 -0.001268 12 6 0 0.288558 0.836049 0.000883 13 16 0 0.737055 2.623672 -0.000503 14 8 0 1.224810 4.321280 -0.000423 15 8 0 2.354052 2.157695 -0.000625 16 1 0 -1.327125 3.903352 -0.891116 17 1 0 -1.327687 3.903776 0.888190 18 1 0 0.676894 0.356330 -0.883196 19 1 0 0.675899 0.357946 0.886270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396546 0.000000 3 C 2.416001 1.396430 0.000000 4 C 2.791404 2.419082 1.393811 0.000000 5 C 2.420658 2.796514 2.417484 1.396619 0.000000 6 C 1.397474 2.420250 2.789642 2.416889 1.396691 7 H 1.097228 2.164341 3.411082 3.888632 3.414953 8 H 2.165890 1.097324 2.166307 3.413759 3.893837 9 H 3.415754 3.893916 3.412483 2.166153 1.097403 10 H 2.165609 3.414562 3.886883 3.411718 2.164340 11 C 4.310525 3.804522 2.514509 1.519209 2.533930 12 C 3.816758 2.536469 1.520728 2.512580 3.802846 13 S 5.057917 4.026830 2.672861 2.727785 4.100855 14 O 6.549110 5.672729 4.280360 3.896977 5.089320 15 O 6.224949 4.986116 3.828784 4.280507 5.676451 16 H 4.817225 4.429215 3.214575 2.161843 2.874932 17 H 4.816828 4.428938 3.214174 2.161821 2.874947 18 H 4.166815 2.852824 2.153050 3.214390 4.423964 19 H 4.166800 2.853257 2.153065 3.214241 4.423736 6 7 8 9 10 6 C 0.000000 7 H 2.165705 0.000000 8 H 3.415452 2.494519 0.000000 9 H 2.165953 4.321362 4.991240 0.000000 10 H 1.097241 2.494605 4.321142 2.494286 0.000000 11 C 3.815090 5.407745 4.680105 2.744539 4.696602 12 C 4.310243 4.699039 2.748168 4.678036 5.407470 13 S 5.087416 6.081269 4.499569 4.617858 6.125107 14 O 6.304894 7.618967 6.237660 5.263862 7.241972 15 O 6.513581 7.144854 5.122314 6.275473 7.590346 16 H 4.187069 5.895462 5.323754 2.842840 4.962682 17 H 4.186701 5.895023 5.323228 2.843206 4.962320 18 H 4.803607 4.939102 2.814645 5.322540 5.881508 19 H 4.803306 4.939134 2.815017 5.322279 5.881136 11 12 13 14 15 11 C 0.000000 12 C 2.875287 0.000000 13 S 2.008782 1.843027 0.000000 14 O 2.567946 3.608795 1.766289 0.000000 15 O 3.688775 2.452145 1.682799 2.440551 0.000000 16 H 1.074764 3.579726 2.586815 2.735027 4.170295 17 H 1.074763 3.579177 2.586813 2.734809 4.170611 18 H 3.595895 1.078207 2.433847 4.098820 2.614710 19 H 3.595436 1.078206 2.433850 4.098237 2.615698 16 17 18 19 16 H 0.000000 17 H 1.779306 0.000000 18 H 4.074006 4.443031 0.000000 19 H 4.443098 4.072748 1.769468 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.219312 -0.731521 0.000108 2 6 0 -1.995650 -1.404567 -0.000206 3 6 0 -0.803933 -0.676674 0.000141 4 6 0 -0.833058 0.716833 -0.000317 5 6 0 -2.056025 1.391294 -0.000438 6 6 0 -3.249404 0.665628 0.000141 7 1 0 -4.157487 -1.300500 0.000245 8 1 0 -1.971179 -2.501618 0.000488 9 1 0 -2.079494 2.488446 -0.000809 10 1 0 -4.211310 1.193524 0.000232 11 6 0 0.476072 1.487660 -0.000006 12 6 0 0.540758 -1.386899 0.000602 13 16 0 1.789976 -0.031834 -0.000069 14 8 0 3.030591 1.225405 0.000674 15 8 0 2.986853 -1.214754 -0.000837 16 1 0 0.589795 2.080043 -0.889538 17 1 0 0.589521 2.079730 0.889768 18 1 0 0.652188 -1.993481 -0.883803 19 1 0 0.652104 -1.992535 0.885664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4873358 0.6226401 0.5011167 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 331.4684846852 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 0.000328 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.116668737322 A.U. after 18 cycles NFock= 17 Conv=0.82D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001620077 -0.004617178 -0.000017754 2 6 0.000265554 -0.006963864 0.000116632 3 6 0.023791422 -0.009771484 -0.000032734 4 6 0.006006048 0.029833682 0.000025956 5 6 -0.006179483 0.003175092 0.000012428 6 6 -0.004794831 0.001014966 -0.000052902 7 1 0.001911551 0.003090943 0.000001265 8 1 -0.001843721 0.003211744 -0.000041963 9 1 0.001918359 -0.003142768 0.000005593 10 1 0.003592600 0.000069514 0.000009971 11 6 0.027368789 -0.072579250 -0.000012994 12 6 -0.050225736 0.037703629 -0.000031692 13 16 0.142560325 0.125484327 0.000004135 14 8 -0.050192152 -0.137878523 0.000017126 15 8 -0.122827146 0.027055248 -0.000024429 16 1 0.005218160 0.008729157 -0.006085849 17 1 0.005222270 0.008730098 0.006087492 18 1 0.009922862 -0.006578056 -0.008364417 19 1 0.009905206 -0.006567280 0.008384134 ------------------------------------------------------------------- Cartesian Forces: Max 0.142560325 RMS 0.038813334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146377579 RMS 0.020141642 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.70D-02 DEPred=-6.07D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0537D-01 Trust test= 1.10D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04996881 RMS(Int)= 0.02604345 Iteration 2 RMS(Cart)= 0.02253024 RMS(Int)= 0.00365834 Iteration 3 RMS(Cart)= 0.00348745 RMS(Int)= 0.00042378 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00042378 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63909 0.00147 0.00524 0.00000 0.00522 2.64431 R2 2.64084 0.00363 0.01000 0.00000 0.01001 2.65085 R3 2.07346 -0.00363 -0.00900 0.00000 -0.00900 2.06446 R4 2.63887 0.00334 0.00649 0.00000 0.00646 2.64533 R5 2.07364 -0.00370 -0.00881 0.00000 -0.00881 2.06483 R6 2.63392 0.00112 -0.00611 0.00000 -0.00621 2.62771 R7 2.87376 -0.02094 -0.07284 0.00000 -0.07324 2.80052 R8 2.63923 0.00370 0.00678 0.00000 0.00679 2.64602 R9 2.87089 -0.02357 -0.07858 0.00000 -0.07826 2.79263 R10 2.63936 0.00154 0.00587 0.00000 0.00590 2.64526 R11 2.07379 -0.00368 -0.00891 0.00000 -0.00891 2.06488 R12 2.07348 -0.00359 -0.00893 0.00000 -0.00893 2.06455 R13 3.79605 -0.04737 -0.18696 0.00000 -0.18662 3.60943 R14 2.03101 0.00881 0.01800 0.00000 0.01800 2.04901 R15 2.03101 0.00881 0.01800 0.00000 0.01800 2.04901 R16 3.48282 -0.01147 -0.04398 0.00000 -0.04419 3.43863 R17 2.03752 0.01336 0.03102 0.00000 0.03102 2.06854 R18 2.03751 0.01336 0.03101 0.00000 0.03101 2.06853 R19 3.33780 -0.14638 -0.43463 0.00000 -0.43463 2.90317 R20 3.18003 -0.12552 -0.32441 0.00000 -0.32441 2.85562 A1 2.09519 0.00082 0.00165 0.00000 0.00163 2.09683 A2 2.09356 -0.00051 -0.00157 0.00000 -0.00156 2.09201 A3 2.09443 -0.00031 -0.00009 0.00000 -0.00008 2.09435 A4 2.09041 -0.00201 -0.00827 0.00000 -0.00834 2.08207 A5 2.09596 0.00101 0.00380 0.00000 0.00384 2.09980 A6 2.09681 0.00101 0.00447 0.00000 0.00450 2.10131 A7 2.09822 0.00153 0.00785 0.00000 0.00803 2.10625 A8 2.10735 0.00872 0.02545 0.00000 0.02575 2.13309 A9 2.07762 -0.01025 -0.03330 0.00000 -0.03378 2.04384 A10 2.09569 0.00041 0.00279 0.00000 0.00266 2.09835 A11 2.08205 -0.00869 -0.02403 0.00000 -0.02382 2.05822 A12 2.10545 0.00827 0.02124 0.00000 0.02116 2.12661 A13 2.09126 -0.00165 -0.00643 0.00000 -0.00641 2.08485 A14 2.09618 0.00072 0.00317 0.00000 0.00316 2.09933 A15 2.09575 0.00093 0.00326 0.00000 0.00325 2.09900 A16 2.09560 0.00091 0.00241 0.00000 0.00242 2.09802 A17 2.09425 -0.00037 -0.00056 0.00000 -0.00057 2.09368 A18 2.09333 -0.00054 -0.00184 0.00000 -0.00185 2.09148 A19 1.75161 0.01804 0.05245 0.00000 0.05341 1.80503 A20 1.95053 0.00028 0.01210 0.00000 0.01269 1.96322 A21 1.95050 0.00027 0.01204 0.00000 0.01263 1.96312 A22 1.92590 -0.00906 -0.03715 0.00000 -0.03865 1.88725 A23 1.92590 -0.00906 -0.03715 0.00000 -0.03865 1.88725 A24 1.95023 0.00053 0.00093 0.00000 -0.00102 1.94921 A25 1.82964 0.01053 0.02487 0.00000 0.02409 1.85373 A26 1.93251 0.00028 0.00802 0.00000 0.00834 1.94085 A27 1.93253 0.00029 0.00806 0.00000 0.00838 1.94091 A28 1.92121 -0.00434 -0.01458 0.00000 -0.01472 1.90648 A29 1.92121 -0.00434 -0.01457 0.00000 -0.01472 1.90650 A30 1.92478 -0.00199 -0.01027 0.00000 -0.01074 1.91404 A31 1.68385 -0.00963 -0.01998 0.00000 -0.01990 1.66395 A32 1.49171 -0.00472 -0.01896 0.00000 -0.01900 1.47271 A33 1.53604 -0.00050 -0.00052 0.00000 -0.00056 1.53548 A34 1.57159 0.01485 0.03946 0.00000 0.03946 1.61104 A35 3.06330 0.01013 0.02050 0.00000 0.02046 3.08375 A36 3.10763 0.01436 0.03894 0.00000 0.03890 3.14653 A37 3.14205 0.00002 0.00014 0.00000 0.00014 3.14219 A38 3.14239 0.00002 0.00011 0.00000 0.00011 3.14250 D1 0.00052 -0.00001 -0.00009 0.00000 -0.00009 0.00043 D2 3.14083 0.00002 0.00012 0.00000 0.00012 3.14095 D3 -3.14116 -0.00001 -0.00009 0.00000 -0.00009 -3.14125 D4 -0.00085 0.00002 0.00012 0.00000 0.00012 -0.00073 D5 0.00025 0.00000 -0.00003 0.00000 -0.00003 0.00022 D6 3.14143 0.00001 0.00005 0.00000 0.00005 3.14148 D7 -3.14126 -0.00001 -0.00003 0.00000 -0.00003 -3.14129 D8 -0.00008 0.00001 0.00004 0.00000 0.00004 -0.00003 D9 -0.00093 0.00002 0.00013 0.00000 0.00013 -0.00079 D10 3.14099 0.00002 0.00012 0.00000 0.00012 3.14110 D11 -3.14124 -0.00001 -0.00008 0.00000 -0.00008 -3.14132 D12 0.00067 -0.00001 -0.00009 0.00000 -0.00009 0.00058 D13 0.00057 -0.00001 -0.00005 0.00000 -0.00005 0.00052 D14 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14154 D15 -3.14134 0.00000 -0.00003 0.00000 -0.00003 -3.14137 D16 -0.00025 0.00001 0.00002 0.00000 0.00002 -0.00023 D17 3.14103 0.00000 0.00002 0.00000 0.00003 3.14105 D18 1.06972 -0.00106 -0.00095 0.00000 -0.00098 1.06875 D19 -1.07084 0.00108 0.00103 0.00000 0.00106 -1.06977 D20 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D21 -2.07155 -0.00107 -0.00097 0.00000 -0.00100 -2.07255 D22 2.07107 0.00108 0.00101 0.00000 0.00104 2.07211 D23 0.00020 -0.00001 -0.00006 0.00000 -0.00006 0.00014 D24 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D25 -3.14088 -0.00001 -0.00010 0.00000 -0.00010 -3.14098 D26 0.00053 0.00000 -0.00003 0.00000 -0.00003 0.00050 D27 0.00056 0.00000 -0.00001 0.00000 -0.00001 0.00055 D28 2.04207 -0.00056 -0.00993 0.00000 -0.00953 2.03254 D29 -2.04093 0.00057 0.00995 0.00000 0.00955 -2.03138 D30 -3.14154 0.00001 0.00004 0.00000 0.00004 -3.14151 D31 -1.10004 -0.00056 -0.00989 0.00000 -0.00949 -1.10952 D32 1.10015 0.00057 0.00999 0.00000 0.00960 1.10974 D33 -0.00060 0.00002 0.00010 0.00000 0.00010 -0.00050 D34 3.14140 0.00000 0.00003 0.00000 0.00003 3.14143 D35 3.14118 0.00001 0.00004 0.00000 0.00004 3.14121 D36 -0.00001 -0.00001 -0.00004 0.00000 -0.00004 -0.00005 D37 -0.00058 0.00000 0.00001 0.00000 0.00001 -0.00058 D38 -3.14139 0.00002 0.00013 0.00000 0.00013 -3.14126 D39 -2.06030 -0.00599 -0.02650 0.00000 -0.02527 -2.08557 D40 1.08208 -0.00596 -0.02637 0.00000 -0.02514 1.05694 D41 2.05910 0.00597 0.02644 0.00000 0.02521 2.08431 D42 -1.08170 0.00599 0.02656 0.00000 0.02533 -1.05637 D43 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D44 -3.14071 0.00003 0.00015 0.00000 0.00015 -3.14057 D45 2.07940 0.00409 0.01620 0.00000 0.01586 2.09526 D46 -1.06179 0.00412 0.01635 0.00000 0.01601 -1.04578 D47 -2.07847 -0.00410 -0.01627 0.00000 -0.01593 -2.09439 D48 1.06352 -0.00408 -0.01612 0.00000 -0.01578 1.04775 Item Value Threshold Converged? Maximum Force 0.146378 0.000450 NO RMS Force 0.020142 0.000300 NO Maximum Displacement 0.371124 0.001800 NO RMS Displacement 0.068056 0.001200 NO Predicted change in Energy=-1.064048D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.312988 -0.378650 0.000003 2 6 0 -1.913772 -0.394909 0.000178 3 6 0 -1.214699 0.817889 0.000082 4 6 0 -1.896489 2.029795 -0.001133 5 6 0 -3.296544 2.050941 -0.001657 6 6 0 -4.003181 0.842579 -0.000782 7 1 0 -3.867930 -1.319669 0.000402 8 1 0 -1.373333 -1.344559 0.001395 9 1 0 -3.833240 3.002738 -0.002629 10 1 0 -5.095656 0.851840 -0.001025 11 6 0 -1.097879 3.273217 -0.001238 12 6 0 0.266124 0.876264 0.000870 13 16 0 0.704905 2.642212 -0.000531 14 8 0 1.067999 4.134981 -0.000318 15 8 0 2.157662 2.226274 -0.000865 16 1 0 -1.248662 3.862803 -0.898646 17 1 0 -1.249223 3.863202 0.895809 18 1 0 0.681535 0.400784 -0.893305 19 1 0 0.680583 0.402428 0.896354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399310 0.000000 3 C 2.415475 1.399851 0.000000 4 C 2.794115 2.424766 1.390523 0.000000 5 C 2.429647 2.809670 2.419607 1.400215 0.000000 6 C 1.402772 2.428376 2.788592 2.418188 1.399812 7 H 1.092464 2.161924 3.407168 3.886578 3.418698 8 H 2.166851 1.092662 2.168259 3.414668 3.902328 9 H 3.421178 3.902355 3.410327 2.167401 1.092686 10 H 2.166105 3.417422 3.881105 3.409142 2.162093 11 C 4.271164 3.757769 2.458106 1.477794 2.515569 12 C 3.792736 2.523455 1.481973 2.451026 3.751329 13 S 5.026835 4.010183 2.648213 2.672509 4.044897 14 O 6.290144 5.423178 4.026638 3.635932 4.836576 15 O 6.059178 4.842228 3.654636 4.058909 5.457023 16 H 4.801972 4.402087 3.174959 2.141291 2.877717 17 H 4.801552 4.401737 3.174500 2.141224 2.877718 18 H 4.166741 2.857807 2.137246 3.177397 4.398087 19 H 4.166789 2.858243 2.137289 3.177279 4.397903 6 7 8 9 10 6 C 0.000000 7 H 2.166474 0.000000 8 H 3.420479 2.494722 0.000000 9 H 2.166834 4.322547 4.995013 0.000000 10 H 1.092514 2.494546 4.322020 2.494005 0.000000 11 C 3.787978 5.363561 4.625985 2.748701 4.673894 12 C 4.269438 4.681082 2.760412 4.618083 5.361836 13 S 5.040313 6.050398 4.495933 4.552444 6.070580 14 O 6.046221 7.356399 5.998789 5.030321 6.983528 15 O 6.314317 6.991529 5.021830 6.041010 7.382390 16 H 4.185127 5.875957 5.286041 2.867508 4.966989 17 H 4.184773 5.875503 5.285466 2.867880 4.966655 18 H 4.789400 4.945332 2.840633 5.286461 5.863067 19 H 4.789178 4.945434 2.841036 5.286244 5.862780 11 12 13 14 15 11 C 0.000000 12 C 2.757878 0.000000 13 S 1.910026 1.819643 0.000000 14 O 2.331023 3.355926 1.536294 0.000000 15 O 3.419742 2.323886 1.511128 2.197847 0.000000 16 H 1.084291 3.467437 2.472423 2.499599 3.884235 17 H 1.084288 3.466841 2.472419 2.499285 3.884639 18 H 3.494706 1.094622 2.412797 3.858887 2.511535 19 H 3.494285 1.094618 2.412804 3.858246 2.512604 16 17 18 19 16 H 0.000000 17 H 1.794455 0.000000 18 H 3.963743 4.349378 0.000000 19 H 4.349506 3.962462 1.789660 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.183180 -0.717905 0.000080 2 6 0 -1.966795 -1.409625 -0.000121 3 6 0 -0.767903 -0.686964 0.000179 4 6 0 -0.777642 0.703525 -0.000278 5 6 0 -1.992394 1.399928 -0.000424 6 6 0 -3.195757 0.684811 0.000060 7 1 0 -4.124370 -1.272557 0.000174 8 1 0 -1.953749 -2.502209 0.000500 9 1 0 -2.001125 2.492579 -0.000799 10 1 0 -4.147144 1.221885 0.000108 11 6 0 0.523170 1.404786 0.000003 12 6 0 0.556022 -1.352897 0.000607 13 16 0 1.795003 -0.020219 -0.000065 14 8 0 2.835488 1.110085 0.000766 15 8 0 2.864711 -1.087567 -0.000979 16 1 0 0.676717 1.994147 -0.897084 17 1 0 0.676417 1.993789 0.897372 18 1 0 0.689267 -1.969575 -0.893905 19 1 0 0.689226 -1.968652 0.895755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6621520 0.6568798 0.5304545 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 337.6667167361 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000001 0.000786 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.301131914522E-01 A.U. after 18 cycles NFock= 17 Conv=0.59D-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 6 0.000701571 0.000485006 -0.000017266 2 6 -0.004848837 -0.002604318 0.000094641 3 6 0.004129644 -0.019351588 -0.000029146 4 6 -0.017208850 0.014794268 0.000014851 5 6 -0.005806922 -0.003674902 0.000010971 6 6 0.000872285 0.000703266 -0.000043161 7 1 0.000774442 0.001659743 0.000001981 8 1 -0.000935411 0.002048217 -0.000033846 9 1 0.001232969 -0.001705824 0.000005336 10 1 0.001785967 -0.000178634 0.000007712 11 6 0.021348023 -0.047195947 -0.000034154 12 6 -0.028459030 0.019628752 0.000006231 13 16 0.068407691 0.075481931 0.000014741 14 8 -0.026623244 -0.035183154 0.000036871 15 8 -0.028262564 -0.013190162 -0.000049659 16 1 -0.000530114 0.009738515 -0.002516080 17 1 -0.000521605 0.009741590 0.002516037 18 1 0.006977621 -0.005598036 -0.001425426 19 1 0.006966365 -0.005598723 0.001439367 ------------------------------------------------------------------- Cartesian Forces: Max 0.075481931 RMS 0.018037021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040478639 RMS 0.007616689 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00276 0.00939 0.01224 Eigenvalues --- 0.01508 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04043 0.05581 0.06656 Eigenvalues --- 0.06903 0.08373 0.08745 0.09312 0.09794 Eigenvalues --- 0.12634 0.13345 0.14451 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22192 0.22646 Eigenvalues --- 0.23394 0.24045 0.24225 0.24692 0.27871 Eigenvalues --- 0.28191 0.32500 0.33712 0.33723 0.33726 Eigenvalues --- 0.33776 0.37156 0.37230 0.37230 0.37368 Eigenvalues --- 0.40781 0.42251 0.45427 0.46453 0.46466 Eigenvalues --- 0.46480 RFO step: Lambda=-2.37069506D-02 EMin= 2.30000537D-03 Quartic linear search produced a step of 0.21493. Iteration 1 RMS(Cart)= 0.03624434 RMS(Int)= 0.00224230 Iteration 2 RMS(Cart)= 0.00255156 RMS(Int)= 0.00055217 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00055215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64431 -0.00184 0.00112 -0.00484 -0.00376 2.64055 R2 2.65085 -0.00096 0.00215 -0.00337 -0.00123 2.64962 R3 2.06446 -0.00182 -0.00194 -0.00437 -0.00630 2.05815 R4 2.64533 0.00136 0.00139 0.00252 0.00388 2.64922 R5 2.06483 -0.00224 -0.00189 -0.00572 -0.00761 2.05722 R6 2.62771 0.00529 -0.00134 0.00661 0.00473 2.63244 R7 2.80052 0.00341 -0.01574 0.02257 0.00607 2.80659 R8 2.64602 0.00224 0.00146 0.00449 0.00599 2.65201 R9 2.79263 0.00345 -0.01682 0.02185 0.00533 2.79795 R10 2.64526 -0.00237 0.00127 -0.00619 -0.00489 2.64037 R11 2.06488 -0.00209 -0.00192 -0.00523 -0.00715 2.05773 R12 2.06455 -0.00179 -0.00192 -0.00427 -0.00619 2.05836 R13 3.60943 -0.01064 -0.04011 0.01238 -0.02693 3.58250 R14 2.04901 0.00745 0.00387 0.01893 0.02280 2.07182 R15 2.04901 0.00745 0.00387 0.01895 0.02281 2.07182 R16 3.43863 0.00988 -0.00950 0.06751 0.05798 3.49661 R17 2.06854 0.00624 0.00667 0.01360 0.02026 2.08880 R18 2.06853 0.00624 0.00667 0.01358 0.02025 2.08877 R19 2.90317 -0.04048 -0.09342 -0.07125 -0.16466 2.73851 R20 2.85562 -0.02354 -0.06973 -0.01597 -0.08570 2.76992 A1 2.09683 0.00157 0.00035 0.00454 0.00482 2.10165 A2 2.09201 -0.00060 -0.00033 -0.00092 -0.00122 2.09079 A3 2.09435 -0.00096 -0.00002 -0.00362 -0.00360 2.09075 A4 2.08207 -0.00066 -0.00179 -0.00328 -0.00516 2.07691 A5 2.09980 0.00054 0.00082 0.00301 0.00388 2.10368 A6 2.10131 0.00012 0.00097 0.00027 0.00128 2.10260 A7 2.10625 -0.00085 0.00173 -0.00162 0.00039 2.10664 A8 2.13309 0.00986 0.00553 0.04175 0.04762 2.18071 A9 2.04384 -0.00900 -0.00726 -0.04013 -0.04801 1.99583 A10 2.09835 -0.00066 0.00057 0.00126 0.00168 2.10002 A11 2.05822 -0.01017 -0.00512 -0.04897 -0.05373 2.00450 A12 2.12661 0.01083 0.00455 0.04771 0.05205 2.17867 A13 2.08485 -0.00077 -0.00138 -0.00436 -0.00569 2.07916 A14 2.09933 0.00014 0.00068 0.00071 0.00136 2.10070 A15 2.09900 0.00063 0.00070 0.00365 0.00433 2.10333 A16 2.09802 0.00138 0.00052 0.00345 0.00397 2.10199 A17 2.09368 -0.00086 -0.00012 -0.00296 -0.00308 2.09060 A18 2.09148 -0.00052 -0.00040 -0.00049 -0.00088 2.09060 A19 1.80503 0.02021 0.01148 0.10501 0.11681 1.92184 A20 1.96322 -0.00224 0.00273 -0.00746 -0.00629 1.95693 A21 1.96312 -0.00226 0.00271 -0.00767 -0.00652 1.95660 A22 1.88725 -0.00605 -0.00831 -0.00780 -0.01845 1.86880 A23 1.88725 -0.00605 -0.00831 -0.00790 -0.01852 1.86873 A24 1.94921 -0.00242 -0.00022 -0.06126 -0.06254 1.88667 A25 1.85373 0.01509 0.00518 0.09040 0.09420 1.94793 A26 1.94085 -0.00170 0.00179 -0.00270 -0.00156 1.93929 A27 1.94091 -0.00168 0.00180 -0.00247 -0.00131 1.93961 A28 1.90648 -0.00426 -0.00316 -0.01273 -0.01727 1.88922 A29 1.90650 -0.00426 -0.00316 -0.01268 -0.01724 1.88926 A30 1.91404 -0.00286 -0.00231 -0.05587 -0.05896 1.85508 A31 1.66395 -0.01612 -0.00428 -0.10630 -0.10927 1.55468 A32 1.47271 -0.00375 -0.00408 -0.01279 -0.01752 1.45518 A33 1.53548 -0.00748 -0.00012 -0.04974 -0.05051 1.48497 A34 1.61104 0.02735 0.00848 0.16883 0.17731 1.78836 A35 3.08375 0.02360 0.00440 0.15604 0.15979 3.24354 A36 3.14653 0.01987 0.00836 0.11909 0.12680 3.27332 A37 3.14219 0.00003 0.00003 0.00148 0.00142 3.14361 A38 3.14250 0.00002 0.00002 0.00092 0.00082 3.14332 D1 0.00043 -0.00001 -0.00002 -0.00018 -0.00020 0.00023 D2 3.14095 0.00002 0.00002 0.00027 0.00029 3.14124 D3 -3.14125 -0.00001 -0.00002 -0.00017 -0.00019 -3.14144 D4 -0.00073 0.00002 0.00003 0.00028 0.00030 -0.00042 D5 0.00022 0.00000 -0.00001 -0.00006 -0.00006 0.00015 D6 3.14148 0.00001 0.00001 0.00010 0.00011 3.14159 D7 -3.14129 0.00000 -0.00001 -0.00007 -0.00008 -3.14137 D8 -0.00003 0.00001 0.00001 0.00009 0.00010 0.00007 D9 -0.00079 0.00002 0.00003 0.00027 0.00029 -0.00050 D10 3.14110 0.00002 0.00003 0.00031 0.00033 3.14143 D11 -3.14132 -0.00001 -0.00002 -0.00018 -0.00020 -3.14152 D12 0.00058 -0.00001 -0.00002 -0.00014 -0.00016 0.00042 D13 0.00052 -0.00001 -0.00001 -0.00011 -0.00012 0.00040 D14 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D15 -3.14137 0.00000 -0.00001 -0.00014 -0.00014 -3.14150 D16 -0.00023 0.00000 0.00000 -0.00008 -0.00007 -0.00030 D17 3.14105 0.00000 0.00001 0.00010 0.00010 3.14115 D18 1.06875 -0.00302 -0.00021 -0.03753 -0.03812 1.03063 D19 -1.06977 0.00304 0.00023 0.03792 0.03854 -1.03123 D20 -0.00025 0.00000 0.00000 0.00013 0.00013 -0.00011 D21 -2.07255 -0.00303 -0.00021 -0.03750 -0.03809 -2.11064 D22 2.07211 0.00304 0.00022 0.03795 0.03857 2.11068 D23 0.00014 -0.00001 -0.00001 -0.00013 -0.00014 -0.00001 D24 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D25 -3.14098 -0.00001 -0.00002 -0.00016 -0.00019 -3.14117 D26 0.00050 0.00000 -0.00001 -0.00006 -0.00007 0.00043 D27 0.00055 0.00000 0.00000 0.00001 0.00002 0.00057 D28 2.03254 0.00353 -0.00205 0.04826 0.04681 2.07934 D29 -2.03138 -0.00352 0.00205 -0.04801 -0.04653 -2.07791 D30 -3.14151 0.00000 0.00001 0.00006 0.00007 -3.14144 D31 -1.10952 0.00353 -0.00204 0.04831 0.04686 -1.06266 D32 1.10974 -0.00352 0.00206 -0.04796 -0.04647 1.06327 D33 -0.00050 0.00001 0.00002 0.00021 0.00024 -0.00026 D34 3.14143 0.00000 0.00001 0.00005 0.00006 3.14149 D35 3.14121 0.00001 0.00001 0.00011 0.00011 3.14132 D36 -0.00005 0.00000 -0.00001 -0.00005 -0.00006 -0.00011 D37 -0.00058 0.00000 0.00000 0.00007 0.00007 -0.00051 D38 -3.14126 0.00003 0.00003 0.00106 0.00114 -3.14012 D39 -2.08557 -0.00497 -0.00543 -0.04142 -0.04675 -2.13232 D40 1.05694 -0.00494 -0.00540 -0.04044 -0.04568 1.01126 D41 2.08431 0.00496 0.00542 0.04127 0.04654 2.13085 D42 -1.05637 0.00499 0.00544 0.04226 0.04761 -1.00876 D43 0.00048 0.00000 0.00000 -0.00012 -0.00012 0.00036 D44 -3.14057 0.00004 0.00003 0.00145 0.00151 -3.13905 D45 2.09526 0.00430 0.00341 0.04145 0.04456 2.13983 D46 -1.04578 0.00435 0.00344 0.04302 0.04619 -0.99959 D47 -2.09439 -0.00433 -0.00342 -0.04199 -0.04513 -2.13953 D48 1.04775 -0.00428 -0.00339 -0.04043 -0.04350 1.00424 Item Value Threshold Converged? Maximum Force 0.040479 0.000450 NO RMS Force 0.007617 0.000300 NO Maximum Displacement 0.140550 0.001800 NO RMS Displacement 0.035664 0.001200 NO Predicted change in Energy=-2.127082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.326016 -0.384430 0.000065 2 6 0 -1.928886 -0.407524 0.000601 3 6 0 -1.229099 0.807233 0.000308 4 6 0 -1.911952 2.021412 -0.001107 5 6 0 -3.315135 2.045148 -0.001783 6 6 0 -4.015781 0.836292 -0.001029 7 1 0 -3.882723 -1.320528 0.000433 8 1 0 -1.391410 -1.354226 0.001780 9 1 0 -3.849549 2.993890 -0.002886 10 1 0 -5.105003 0.842262 -0.001443 11 6 0 -1.045910 3.222322 -0.001260 12 6 0 0.250433 0.936692 0.001001 13 16 0 0.779280 2.709832 -0.000433 14 8 0 1.007475 4.140909 0.001226 15 8 0 2.142829 2.172027 -0.002864 16 1 0 -1.204780 3.845845 -0.888944 17 1 0 -1.205430 3.846132 0.886108 18 1 0 0.693755 0.442644 -0.882837 19 1 0 0.693109 0.444228 0.886030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397321 0.000000 3 C 2.411871 1.401905 0.000000 4 C 2.790637 2.428996 1.393026 0.000000 5 C 2.429603 2.817319 2.425692 1.403383 0.000000 6 C 1.402120 2.429447 2.786834 2.414665 1.397225 7 H 1.089129 2.156631 3.401336 3.879756 3.413200 8 H 2.164072 1.088635 2.167545 3.415539 3.905953 9 H 3.418646 3.906222 3.412951 2.167948 1.088904 10 H 2.160919 3.413164 3.876063 3.403817 2.156517 11 C 4.267031 3.735697 2.422027 1.480613 2.556389 12 C 3.812657 2.560537 1.485186 2.419201 3.733893 13 S 5.140809 4.129416 2.766491 2.777887 4.148017 14 O 6.265608 5.413913 4.014431 3.607676 4.803871 15 O 6.036867 4.820058 3.637661 4.057578 5.459439 16 H 4.815103 4.405311 3.166153 2.148698 2.912587 17 H 4.814521 4.404668 3.165455 2.148471 2.912516 18 H 4.197872 2.895081 2.147147 3.171698 4.406299 19 H 4.198211 2.895570 2.147361 3.171888 4.406493 6 7 8 9 10 6 C 0.000000 7 H 2.160921 0.000000 8 H 3.418435 2.491541 0.000000 9 H 2.163993 4.314546 4.994855 0.000000 10 H 1.089239 2.484277 4.314550 2.491118 0.000000 11 C 3.809629 5.355838 4.589572 2.812930 4.705415 12 C 4.267396 4.709355 2.818502 4.587149 5.356270 13 S 5.148084 6.162636 4.607436 4.637538 6.173541 14 O 6.012786 7.330848 5.995928 4.990626 6.945752 15 O 6.301799 6.964570 4.992527 6.048476 7.368810 16 H 4.212782 5.886746 5.279106 2.916458 5.002091 17 H 4.212389 5.886144 5.278290 2.916847 5.001765 18 H 4.807523 4.983281 2.891229 5.284390 5.878958 19 H 4.807727 4.983662 2.891635 5.284571 5.879128 11 12 13 14 15 11 C 0.000000 12 C 2.627664 0.000000 13 S 1.895776 1.850326 0.000000 14 O 2.249488 3.292433 1.449157 0.000000 15 O 3.357258 2.259919 1.465778 2.272783 0.000000 16 H 1.096359 3.372362 2.452850 2.402819 3.846205 17 H 1.096361 3.371616 2.452796 2.401428 3.847563 18 H 3.395618 1.105345 2.434357 3.815383 2.421763 19 H 3.395480 1.105332 2.434380 3.814073 2.424276 16 17 18 19 16 H 0.000000 17 H 1.775052 0.000000 18 H 3.896954 4.280163 0.000000 19 H 4.280598 3.895819 1.768867 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.204200 -0.715209 0.000232 2 6 0 -1.993907 -1.413562 0.000557 3 6 0 -0.792448 -0.691182 0.000528 4 6 0 -0.800104 0.701823 -0.000421 5 6 0 -2.015377 1.403675 -0.000886 6 6 0 -3.214723 0.686871 -0.000394 7 1 0 -4.145304 -1.263410 0.000399 8 1 0 -1.983521 -2.502148 0.001372 9 1 0 -2.022096 2.492558 -0.001625 10 1 0 -4.164125 1.220795 -0.000647 11 6 0 0.539989 1.331397 -0.000339 12 6 0 0.563937 -1.296157 0.001044 13 16 0 1.886981 -0.002611 0.000068 14 8 0 2.781130 1.137805 0.002125 15 8 0 2.818075 -1.134673 -0.002725 16 1 0 0.703763 1.953952 -0.887811 17 1 0 0.703300 1.953924 0.887241 18 1 0 0.711738 -1.942991 -0.883007 19 1 0 0.711908 -1.941885 0.885860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6889861 0.6493151 0.5264688 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 338.1589619681 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000001 0.000166 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.144085905866E-01 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275671 0.000157541 -0.000010055 2 6 0.000552858 0.001477533 0.000052858 3 6 0.009954202 -0.010942218 -0.000009765 4 6 -0.008286512 0.013655298 0.000004883 5 6 0.001968155 -0.000218398 -0.000000646 6 6 0.000372526 0.000188779 -0.000020713 7 1 0.000009225 0.000184989 0.000002794 8 1 -0.000093971 0.000774451 -0.000017521 9 1 0.000697859 -0.000515621 0.000004954 10 1 0.000184511 -0.000100903 0.000002520 11 6 0.002112853 -0.023605759 -0.000111450 12 6 -0.018006728 0.001832506 0.000127677 13 16 -0.008843420 -0.006969564 -0.000060629 14 8 0.013186611 0.012146751 0.000149626 15 8 0.005655314 0.006751068 -0.000112752 16 1 -0.001869230 0.004382649 0.000432521 17 1 -0.001847573 0.004396688 -0.000424884 18 1 0.002001762 -0.001789613 0.001969153 19 1 0.001975886 -0.001806178 -0.001978569 ------------------------------------------------------------------- Cartesian Forces: Max 0.023605759 RMS 0.005871724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014071831 RMS 0.003105923 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.57D-02 DEPred=-2.13D-02 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 8.4853D-01 1.3469D+00 Trust test= 7.38D-01 RLast= 4.49D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00277 0.00875 0.01230 Eigenvalues --- 0.01488 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.03527 0.04739 0.06111 Eigenvalues --- 0.06542 0.09484 0.09700 0.10403 0.10695 Eigenvalues --- 0.12519 0.13985 0.15958 0.16000 0.16000 Eigenvalues --- 0.16000 0.16233 0.22000 0.22090 0.22650 Eigenvalues --- 0.23309 0.24184 0.24681 0.26518 0.27808 Eigenvalues --- 0.30562 0.33671 0.33715 0.33724 0.33726 Eigenvalues --- 0.36266 0.37082 0.37230 0.37230 0.37730 Eigenvalues --- 0.40619 0.42276 0.45602 0.46448 0.46468 Eigenvalues --- 0.46620 RFO step: Lambda=-4.13120804D-03 EMin= 2.30004585D-03 Quartic linear search produced a step of -0.05444. Iteration 1 RMS(Cart)= 0.01746533 RMS(Int)= 0.00026336 Iteration 2 RMS(Cart)= 0.00029185 RMS(Int)= 0.00011096 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64055 -0.00016 0.00020 -0.00082 -0.00063 2.63993 R2 2.64962 0.00025 0.00007 0.00039 0.00045 2.65007 R3 2.05815 -0.00016 0.00034 -0.00147 -0.00113 2.05703 R4 2.64922 -0.00276 -0.00021 -0.00491 -0.00513 2.64409 R5 2.05722 -0.00072 0.00041 -0.00320 -0.00278 2.05444 R6 2.63244 0.00580 -0.00026 0.01413 0.01377 2.64621 R7 2.80659 -0.00685 -0.00033 -0.02128 -0.02173 2.78487 R8 2.65201 -0.00335 -0.00033 -0.00584 -0.00616 2.64585 R9 2.79795 -0.00563 -0.00029 -0.01772 -0.01798 2.77997 R10 2.64037 -0.00022 0.00027 -0.00114 -0.00087 2.63950 R11 2.05773 -0.00079 0.00039 -0.00333 -0.00294 2.05479 R12 2.05836 -0.00019 0.00034 -0.00151 -0.00118 2.05719 R13 3.58250 0.00119 0.00147 -0.00953 -0.00793 3.57456 R14 2.07182 0.00241 -0.00124 0.00953 0.00828 2.08010 R15 2.07182 0.00243 -0.00124 0.00956 0.00832 2.08014 R16 3.49661 0.00690 -0.00316 0.03331 0.03016 3.52678 R17 2.08880 0.00003 -0.00110 0.00333 0.00223 2.09103 R18 2.08877 0.00001 -0.00110 0.00329 0.00219 2.09096 R19 2.73851 0.01407 0.00896 0.02327 0.03223 2.77074 R20 2.76992 0.00278 0.00467 -0.01130 -0.00663 2.76329 A1 2.10165 0.00049 -0.00026 0.00259 0.00231 2.10396 A2 2.09079 -0.00015 0.00007 -0.00063 -0.00056 2.09023 A3 2.09075 -0.00033 0.00020 -0.00196 -0.00176 2.08899 A4 2.07691 -0.00037 0.00028 -0.00267 -0.00239 2.07451 A5 2.10368 0.00049 -0.00021 0.00329 0.00308 2.10677 A6 2.10260 -0.00012 -0.00007 -0.00062 -0.00069 2.10191 A7 2.10664 -0.00038 -0.00002 -0.00067 -0.00065 2.10599 A8 2.18071 0.00214 -0.00259 0.01627 0.01371 2.19443 A9 1.99583 -0.00177 0.00261 -0.01560 -0.01307 1.98277 A10 2.10002 0.00021 -0.00009 0.00161 0.00150 2.10152 A11 2.00450 -0.00291 0.00292 -0.02067 -0.01769 1.98681 A12 2.17867 0.00270 -0.00283 0.01906 0.01619 2.19485 A13 2.07916 -0.00046 0.00031 -0.00330 -0.00299 2.07618 A14 2.10070 -0.00014 -0.00007 -0.00067 -0.00075 2.09995 A15 2.10333 0.00059 -0.00024 0.00397 0.00373 2.10706 A16 2.10199 0.00051 -0.00022 0.00244 0.00221 2.10421 A17 2.09060 -0.00036 0.00017 -0.00195 -0.00178 2.08882 A18 2.09060 -0.00015 0.00005 -0.00048 -0.00043 2.09016 A19 1.92184 0.00652 -0.00636 0.04643 0.03997 1.96181 A20 1.95693 -0.00125 0.00034 -0.00033 -0.00051 1.95642 A21 1.95660 -0.00130 0.00035 -0.00123 -0.00135 1.95525 A22 1.86880 -0.00097 0.00100 0.00362 0.00429 1.87309 A23 1.86873 -0.00096 0.00101 0.00315 0.00385 1.87258 A24 1.88667 -0.00214 0.00340 -0.05254 -0.04913 1.83754 A25 1.94793 0.00487 -0.00513 0.03377 0.02844 1.97636 A26 1.93929 -0.00052 0.00008 0.00498 0.00492 1.94421 A27 1.93961 -0.00049 0.00007 0.00583 0.00575 1.94535 A28 1.88922 -0.00120 0.00094 -0.00248 -0.00173 1.88749 A29 1.88926 -0.00119 0.00094 -0.00182 -0.00113 1.88813 A30 1.85508 -0.00183 0.00321 -0.04431 -0.04108 1.81400 A31 1.55468 -0.00671 0.00595 -0.04393 -0.03765 1.51703 A32 1.45518 0.01187 0.00095 0.05190 0.05277 1.50796 A33 1.48497 0.00823 0.00275 0.02216 0.02482 1.50979 A34 1.78836 -0.01339 -0.00965 -0.03008 -0.03973 1.74862 A35 3.24354 -0.00152 -0.00870 0.02182 0.01304 3.25658 A36 3.27332 -0.00516 -0.00690 -0.00792 -0.01491 3.25842 A37 3.14361 0.00008 -0.00008 0.01034 0.01011 3.15372 A38 3.14332 0.00011 -0.00004 0.01448 0.01452 3.15784 D1 0.00023 -0.00001 0.00001 -0.00026 -0.00025 -0.00002 D2 3.14124 0.00001 -0.00002 0.00050 0.00049 -3.14146 D3 -3.14144 0.00000 0.00001 -0.00025 -0.00024 3.14151 D4 -0.00042 0.00001 -0.00002 0.00051 0.00050 0.00007 D5 0.00015 0.00000 0.00000 -0.00012 -0.00011 0.00004 D6 3.14159 0.00000 -0.00001 0.00019 0.00018 -3.14141 D7 -3.14137 0.00000 0.00000 -0.00013 -0.00012 -3.14149 D8 0.00007 0.00000 -0.00001 0.00018 0.00017 0.00024 D9 -0.00050 0.00001 -0.00002 0.00035 0.00033 -0.00018 D10 3.14143 0.00001 -0.00002 0.00087 0.00085 -3.14090 D11 -3.14152 -0.00001 0.00001 -0.00042 -0.00041 3.14126 D12 0.00042 0.00000 0.00001 0.00010 0.00012 0.00053 D13 0.00040 0.00000 0.00001 -0.00005 -0.00004 0.00036 D14 -3.14159 0.00000 0.00000 -0.00065 -0.00062 3.14097 D15 -3.14150 0.00000 0.00001 -0.00051 -0.00050 3.14118 D16 -0.00030 0.00000 0.00000 -0.00111 -0.00108 -0.00139 D17 3.14115 0.00000 -0.00001 -0.00015 -0.00014 3.14101 D18 1.03063 -0.00145 0.00208 -0.02365 -0.02164 1.00898 D19 -1.03123 0.00149 -0.00210 0.02480 0.02279 -1.00844 D20 -0.00011 0.00000 -0.00001 0.00033 0.00035 0.00023 D21 -2.11064 -0.00145 0.00207 -0.02317 -0.02115 -2.13180 D22 2.11068 0.00149 -0.00210 0.02529 0.02328 2.13397 D23 -0.00001 -0.00001 0.00001 -0.00033 -0.00032 -0.00033 D24 3.14159 0.00000 0.00000 -0.00027 -0.00027 3.14131 D25 -3.14117 0.00000 0.00001 0.00034 0.00034 -3.14082 D26 0.00043 0.00000 0.00000 0.00039 0.00039 0.00082 D27 0.00057 0.00001 0.00000 0.00137 0.00135 0.00192 D28 2.07934 0.00235 -0.00255 0.03677 0.03425 2.11359 D29 -2.07791 -0.00231 0.00253 -0.03284 -0.03033 -2.10824 D30 -3.14144 0.00000 0.00000 0.00074 0.00073 -3.14071 D31 -1.06266 0.00234 -0.00255 0.03614 0.03362 -1.02904 D32 1.06327 -0.00231 0.00253 -0.03347 -0.03095 1.03232 D33 -0.00026 0.00001 -0.00001 0.00041 0.00040 0.00013 D34 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D35 3.14132 0.00000 -0.00001 0.00036 0.00035 -3.14151 D36 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D37 -0.00051 -0.00001 0.00000 -0.00094 -0.00092 -0.00143 D38 -3.14012 0.00011 -0.00006 0.01484 0.01474 -3.12538 D39 -2.13232 -0.00174 0.00254 -0.03033 -0.02795 -2.16026 D40 1.01126 -0.00163 0.00249 -0.01455 -0.01228 0.99898 D41 2.13085 0.00168 -0.00253 0.02704 0.02471 2.15556 D42 -1.00876 0.00179 -0.00259 0.04282 0.04038 -0.96838 D43 0.00036 0.00000 0.00001 0.00037 0.00033 0.00069 D44 -3.13905 0.00010 -0.00008 0.01217 0.01214 -3.12691 D45 2.13983 0.00166 -0.00243 0.02668 0.02424 2.16406 D46 -0.99959 0.00176 -0.00251 0.03849 0.03605 -0.96354 D47 -2.13953 -0.00171 0.00246 -0.02748 -0.02509 -2.16461 D48 1.00424 -0.00162 0.00237 -0.01568 -0.01328 0.99097 Item Value Threshold Converged? Maximum Force 0.014072 0.000450 NO RMS Force 0.003106 0.000300 NO Maximum Displacement 0.112425 0.001800 NO RMS Displacement 0.017406 0.001200 NO Predicted change in Energy=-2.186948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.330366 -0.387158 0.001151 2 6 0 -1.933640 -0.414314 0.002902 3 6 0 -1.234577 0.797727 0.001281 4 6 0 -1.921159 2.018167 -0.002254 5 6 0 -3.321047 2.043767 -0.003794 6 6 0 -4.019511 0.834184 -0.002151 7 1 0 -3.888971 -1.321427 0.002300 8 1 0 -1.396731 -1.359643 0.005336 9 1 0 -3.852688 2.992281 -0.006278 10 1 0 -5.108117 0.838865 -0.003314 11 6 0 -1.039862 3.196066 -0.002721 12 6 0 0.231679 0.945542 0.001935 13 16 0 0.792286 2.725639 -0.001728 14 8 0 1.066967 4.165712 0.021133 15 8 0 2.157515 2.202183 -0.021049 16 1 0 -1.211974 3.841584 -0.877546 17 1 0 -1.212480 3.841176 0.872331 18 1 0 0.688892 0.438477 -0.868833 19 1 0 0.688993 0.441335 0.874264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396990 0.000000 3 C 2.407547 1.399191 0.000000 4 C 2.787734 2.432519 1.400314 0.000000 5 C 2.430947 2.822606 2.430225 1.400123 0.000000 6 C 1.402358 2.430973 2.785175 2.409336 1.396763 7 H 1.088531 2.155498 3.396560 3.876235 3.412785 8 H 2.164414 1.087163 2.163459 3.418287 3.909766 9 H 3.419573 3.909951 3.416230 2.163266 1.087349 10 H 2.159526 3.412888 3.873761 3.398155 2.155321 11 C 4.252754 3.719370 2.406233 1.471098 2.555699 12 C 3.803190 2.556916 1.473689 2.405256 3.718601 13 S 5.165827 4.158124 2.797325 2.804157 4.169467 14 O 6.329737 5.475456 4.079317 3.679864 4.874212 15 O 6.068114 4.856355 3.671414 4.082866 5.480878 16 H 4.810608 4.405526 3.168266 2.143345 2.905818 17 H 4.808659 4.402860 3.165722 2.142542 2.905913 18 H 4.194399 2.892205 2.141470 3.171553 4.405095 19 H 4.195709 2.893028 2.142251 3.172945 4.406722 6 7 8 9 10 6 C 0.000000 7 H 2.159564 0.000000 8 H 3.419343 2.492535 0.000000 9 H 2.164539 4.313869 4.997109 0.000000 10 H 1.088617 2.480567 4.313687 2.492651 0.000000 11 C 3.802210 5.340898 4.569672 2.820201 4.701818 12 C 4.252651 4.703075 2.822342 4.568508 5.340865 13 S 5.170202 6.188127 4.634800 4.652623 6.194729 14 O 6.080452 7.393942 6.049761 5.057737 7.014284 15 O 6.326723 6.998312 5.031895 6.061931 7.392453 16 H 4.206309 5.881932 5.278861 2.907541 4.996052 17 H 4.205490 5.879883 5.275808 2.909172 4.995660 18 H 4.803831 4.981262 2.889157 5.281276 5.874926 19 H 4.805460 4.982511 2.889430 5.282949 5.876620 11 12 13 14 15 11 C 0.000000 12 C 2.584897 0.000000 13 S 1.891578 1.866289 0.000000 14 O 2.319378 3.326795 1.466215 0.000000 15 O 3.348336 2.299677 1.462268 2.246446 0.000000 16 H 1.100743 3.353308 2.455493 2.471084 3.843784 17 H 1.100763 3.350802 2.455094 2.454738 3.852439 18 H 3.367943 1.106524 2.448197 3.850619 2.446681 19 H 3.368469 1.106489 2.448688 3.839490 2.461448 16 17 18 19 16 H 0.000000 17 H 1.749877 0.000000 18 H 3.898013 4.269102 0.000000 19 H 4.271323 3.895449 1.743099 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.218459 -0.707412 0.003036 2 6 0 -2.012554 -1.412654 0.006196 3 6 0 -0.810940 -0.695820 0.003199 4 6 0 -0.814712 0.704475 -0.003077 5 6 0 -2.024137 1.409901 -0.006025 6 6 0 -3.224029 0.694922 -0.003011 7 1 0 -4.161931 -1.250326 0.005226 8 1 0 -2.005184 -2.499783 0.010757 9 1 0 -2.025354 2.497240 -0.010638 10 1 0 -4.171953 1.230198 -0.005243 11 6 0 0.529308 1.302587 -0.004683 12 6 0 0.541035 -1.282266 0.005033 13 16 0 1.898982 -0.002040 -0.001105 14 8 0 2.841437 1.120963 0.019580 15 8 0 2.835222 -1.125156 -0.018206 16 1 0 0.694083 1.948308 -0.880769 17 1 0 0.693402 1.951624 0.869104 18 1 0 0.692715 -1.949671 -0.864427 19 1 0 0.694158 -1.943813 0.878661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7188402 0.6395362 0.5210458 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 337.5748473314 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000048 -0.000009 0.001335 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.124397344125E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001679647 0.000991541 -0.000006340 2 6 0.001242735 0.001437075 -0.000010476 3 6 0.002972012 -0.004104390 0.000012599 4 6 -0.004304615 0.004050393 0.000006923 5 6 0.002365886 0.000740627 -0.000020262 6 6 -0.000023321 -0.002044491 0.000013686 7 1 -0.000156179 -0.000152952 0.000004233 8 1 -0.000012168 -0.000088661 0.000006951 9 1 -0.000093057 -0.000009357 0.000001660 10 1 -0.000193205 -0.000055229 -0.000004371 11 6 0.009209010 -0.003493847 -0.001036211 12 6 -0.000248381 0.000544599 0.000814006 13 16 -0.010673349 0.000523332 0.000530731 14 8 -0.003124619 -0.000075209 0.000774823 15 8 0.003462572 -0.002888045 -0.001123872 16 1 -0.000718100 0.002519647 -0.000109068 17 1 -0.000548290 0.002567515 0.000219286 18 1 0.001319666 -0.000199527 0.000694727 19 1 0.001203050 -0.000263022 -0.000769026 ------------------------------------------------------------------- Cartesian Forces: Max 0.010673349 RMS 0.002450190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007155185 RMS 0.001341285 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.97D-03 DEPred=-2.19D-03 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.4270D+00 5.2281D-01 Trust test= 9.00D-01 RLast= 1.74D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00233 0.00274 0.00851 0.01233 Eigenvalues --- 0.01481 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.03312 0.04401 0.04916 Eigenvalues --- 0.06421 0.09899 0.09960 0.10824 0.11014 Eigenvalues --- 0.12622 0.13949 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.17273 0.22000 0.22229 0.22665 Eigenvalues --- 0.23835 0.24183 0.24673 0.27773 0.28312 Eigenvalues --- 0.33138 0.33704 0.33717 0.33724 0.33726 Eigenvalues --- 0.36731 0.37214 0.37230 0.37230 0.39048 Eigenvalues --- 0.42024 0.42294 0.45353 0.46413 0.46468 Eigenvalues --- 0.47217 RFO step: Lambda=-1.56566385D-03 EMin= 2.25381136D-03 Quartic linear search produced a step of -0.05908. Iteration 1 RMS(Cart)= 0.05993426 RMS(Int)= 0.00554456 Iteration 2 RMS(Cart)= 0.00601572 RMS(Int)= 0.00196499 Iteration 3 RMS(Cart)= 0.00004888 RMS(Int)= 0.00196467 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00196467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63993 0.00130 0.00004 0.00215 0.00218 2.64211 R2 2.65007 -0.00106 -0.00003 -0.00209 -0.00213 2.64794 R3 2.05703 0.00021 0.00007 -0.00004 0.00003 2.05705 R4 2.64409 -0.00107 0.00030 -0.00425 -0.00394 2.64015 R5 2.05444 0.00007 0.00016 -0.00119 -0.00102 2.05342 R6 2.64621 0.00475 -0.00081 0.01576 0.01785 2.66406 R7 2.78487 -0.00049 0.00128 -0.01122 -0.00884 2.77603 R8 2.64585 -0.00153 0.00036 -0.00557 -0.00520 2.64065 R9 2.77997 0.00050 0.00106 -0.00527 -0.00302 2.77695 R10 2.63950 0.00140 0.00005 0.00222 0.00227 2.64177 R11 2.05479 0.00004 0.00017 -0.00133 -0.00116 2.05363 R12 2.05719 0.00019 0.00007 -0.00011 -0.00004 2.05715 R13 3.57456 -0.00716 0.00047 -0.05224 -0.05373 3.52084 R14 2.08010 0.00168 -0.00049 0.00833 0.00784 2.08794 R15 2.08014 0.00177 -0.00049 0.00857 0.00807 2.08822 R16 3.52678 -0.00201 -0.00178 0.00606 0.00224 3.52902 R17 2.09103 0.00009 -0.00013 0.00161 0.00147 2.09250 R18 2.09096 0.00001 -0.00013 0.00139 0.00126 2.09222 R19 2.77074 -0.00065 -0.00190 0.00947 0.00757 2.77831 R20 2.76329 0.00428 0.00039 0.01027 0.01066 2.77394 A1 2.10396 0.00020 -0.00014 0.00135 0.00142 2.10538 A2 2.09023 -0.00004 0.00003 -0.00005 -0.00012 2.09011 A3 2.08899 -0.00016 0.00010 -0.00130 -0.00130 2.08770 A4 2.07451 0.00030 0.00014 -0.00015 0.00022 2.07473 A5 2.10677 -0.00021 -0.00018 0.00061 0.00032 2.10708 A6 2.10191 -0.00009 0.00004 -0.00046 -0.00053 2.10137 A7 2.10599 -0.00066 0.00004 -0.00190 -0.00228 2.10371 A8 2.19443 0.00080 -0.00081 0.01078 0.00917 2.20360 A9 1.98277 -0.00013 0.00077 -0.00889 -0.00692 1.97584 A10 2.10152 -0.00028 -0.00009 -0.00002 -0.00057 2.10096 A11 1.98681 -0.00034 0.00105 -0.01069 -0.00837 1.97843 A12 2.19485 0.00062 -0.00096 0.01071 0.00891 2.20377 A13 2.07618 0.00022 0.00018 -0.00070 -0.00029 2.07589 A14 2.09995 -0.00002 0.00004 -0.00016 -0.00023 2.09972 A15 2.10706 -0.00020 -0.00022 0.00085 0.00052 2.10757 A16 2.10421 0.00022 -0.00013 0.00141 0.00149 2.10570 A17 2.08882 -0.00017 0.00011 -0.00136 -0.00136 2.08745 A18 2.09016 -0.00005 0.00003 -0.00005 -0.00013 2.09003 A19 1.96181 -0.00103 -0.00236 0.01943 0.01332 1.97513 A20 1.95642 0.00087 0.00003 0.00787 0.00844 1.96486 A21 1.95525 0.00056 0.00008 0.00027 0.00154 1.95680 A22 1.87309 0.00058 -0.00025 0.00809 0.00885 1.88193 A23 1.87258 0.00050 -0.00023 0.00231 0.00312 1.87570 A24 1.83754 -0.00150 0.00290 -0.04153 -0.03898 1.79856 A25 1.97636 -0.00233 -0.00168 0.00351 -0.00192 1.97444 A26 1.94421 0.00127 -0.00029 0.00859 0.00965 1.95387 A27 1.94535 0.00164 -0.00034 0.01635 0.01678 1.96213 A28 1.88749 0.00034 0.00010 -0.00382 -0.00264 1.88485 A29 1.88813 0.00030 0.00007 0.00097 0.00226 1.89039 A30 1.81400 -0.00115 0.00243 -0.02882 -0.02681 1.78719 A31 1.51703 0.00383 0.00222 -0.00336 0.00382 1.52086 A32 1.50796 -0.00458 -0.00312 0.00321 0.00897 1.51692 A33 1.50979 -0.00236 -0.00147 0.00617 0.01355 1.52334 A34 1.74862 0.00312 0.00235 -0.00137 0.00104 1.74966 A35 3.25658 -0.00145 -0.00077 0.00184 0.01000 3.26658 A36 3.25842 0.00077 0.00088 0.00480 0.01459 3.27300 A37 3.15372 0.00087 -0.00060 0.16267 0.16169 3.31541 A38 3.15784 0.00057 -0.00086 0.12728 0.12536 3.28320 D1 -0.00002 0.00001 0.00001 0.00079 0.00079 0.00077 D2 -3.14146 -0.00001 -0.00003 0.00168 0.00166 -3.13980 D3 3.14151 0.00002 0.00001 0.00030 0.00030 -3.14137 D4 0.00007 0.00000 -0.00003 0.00119 0.00116 0.00124 D5 0.00004 0.00001 0.00001 -0.00008 -0.00010 -0.00005 D6 -3.14141 0.00000 -0.00001 0.00021 0.00020 -3.14122 D7 -3.14149 0.00001 0.00001 0.00040 0.00040 -3.14109 D8 0.00024 0.00000 -0.00001 0.00070 0.00069 0.00093 D9 -0.00018 -0.00005 -0.00002 -0.00186 -0.00181 -0.00199 D10 -3.14090 0.00002 -0.00005 0.00644 0.00638 -3.13452 D11 3.14126 -0.00003 0.00002 -0.00275 -0.00268 3.13858 D12 0.00053 0.00004 -0.00001 0.00556 0.00552 0.00606 D13 0.00036 0.00007 0.00000 0.00224 0.00216 0.00251 D14 3.14097 0.00002 0.00004 -0.00378 -0.00373 3.13724 D15 3.14118 0.00000 0.00003 -0.00510 -0.00503 3.13615 D16 -0.00139 -0.00004 0.00006 -0.01112 -0.01092 -0.01230 D17 3.14101 0.00000 0.00001 0.00458 0.00454 -3.13763 D18 1.00898 0.00031 0.00128 0.00054 0.00213 1.01111 D19 -1.00844 -0.00008 -0.00135 0.02080 0.01895 -0.98948 D20 0.00023 0.00007 -0.00002 0.01237 0.01222 0.01246 D21 -2.13180 0.00038 0.00125 0.00833 0.00981 -2.12199 D22 2.13397 -0.00002 -0.00138 0.02859 0.02663 2.16060 D23 -0.00033 -0.00004 0.00002 -0.00150 -0.00142 -0.00175 D24 3.14131 -0.00003 0.00002 -0.00237 -0.00231 3.13900 D25 -3.14082 0.00001 -0.00002 0.00530 0.00529 -3.13553 D26 0.00082 0.00002 -0.00002 0.00443 0.00440 0.00522 D27 0.00192 -0.00001 -0.00008 0.00515 0.00499 0.00691 D28 2.11359 0.00063 -0.00202 0.03538 0.03285 2.14644 D29 -2.10824 -0.00032 0.00179 -0.01200 -0.00996 -2.11820 D30 -3.14071 -0.00005 -0.00004 -0.00125 -0.00132 3.14116 D31 -1.02904 0.00059 -0.00199 0.02897 0.02654 -1.00250 D32 1.03232 -0.00036 0.00183 -0.01841 -0.01627 1.01605 D33 0.00013 0.00000 -0.00002 0.00043 0.00041 0.00054 D34 3.14159 0.00001 -0.00001 0.00013 0.00011 -3.14148 D35 -3.14151 -0.00001 -0.00002 0.00130 0.00130 -3.14021 D36 -0.00006 0.00000 0.00000 0.00100 0.00101 0.00095 D37 -0.00143 0.00003 0.00005 0.00153 0.00159 0.00016 D38 -3.12538 0.00071 -0.00087 0.14777 0.14605 -2.97932 D39 -2.16026 -0.00080 0.00165 -0.02671 -0.02455 -2.18482 D40 0.99898 -0.00012 0.00073 0.11953 0.11991 1.11889 D41 2.15556 0.00042 -0.00146 0.01607 0.01459 2.17015 D42 -0.96838 0.00109 -0.00239 0.16231 0.15905 -0.80933 D43 0.00069 -0.00005 -0.00002 -0.00756 -0.00759 -0.00690 D44 -3.12691 0.00085 -0.00072 0.16963 0.16797 -2.95894 D45 2.16406 0.00023 -0.00143 0.00306 0.00155 2.16562 D46 -0.96354 0.00114 -0.00213 0.18026 0.17711 -0.78643 D47 -2.16461 -0.00079 0.00148 -0.03173 -0.02962 -2.19424 D48 0.99097 0.00012 0.00078 0.14546 0.14593 1.13690 Item Value Threshold Converged? Maximum Force 0.007155 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.433364 0.001800 NO RMS Displacement 0.060467 0.001200 NO Predicted change in Energy=-9.053311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.333484 -0.386281 0.011632 2 6 0 -1.935807 -0.419394 0.026045 3 6 0 -1.232248 0.787580 0.015083 4 6 0 -1.920532 2.017590 -0.012502 5 6 0 -3.317561 2.045415 -0.026232 6 6 0 -4.018396 0.835874 -0.014319 7 1 0 -3.896060 -1.318143 0.020109 8 1 0 -1.403040 -1.366267 0.044494 9 1 0 -3.846983 2.994283 -0.045064 10 1 0 -5.106922 0.842158 -0.024882 11 6 0 -1.027773 3.184813 -0.014753 12 6 0 0.228654 0.941677 0.018958 13 16 0 0.777985 2.726495 0.007661 14 8 0 1.055411 4.152453 0.233994 15 8 0 2.136480 2.233887 -0.250375 16 1 0 -1.197860 3.847304 -0.882486 17 1 0 -1.211692 3.850917 0.847560 18 1 0 0.700775 0.433001 -0.843871 19 1 0 0.704260 0.436798 0.881913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398143 0.000000 3 C 2.406897 1.397105 0.000000 4 C 2.788478 2.437337 1.409759 0.000000 5 C 2.432042 2.826173 2.435648 1.397373 0.000000 6 C 1.401229 2.431975 2.786722 2.407798 1.397963 7 H 1.088545 2.156473 3.395584 3.876969 3.413258 8 H 2.165194 1.086623 2.160808 3.423672 3.912795 9 H 3.419811 3.912906 3.421986 2.160139 1.086735 10 H 2.157656 3.413221 3.875264 3.396304 2.156303 11 C 4.250848 3.717055 2.406122 1.469500 2.557633 12 C 3.801625 2.556846 1.469012 2.403659 3.714286 13 S 5.156895 4.154711 2.792934 2.790151 4.151929 14 O 6.317590 5.467396 4.074761 3.670781 4.861091 15 O 6.070785 4.868247 3.675677 4.069731 5.461897 16 H 4.825306 4.424332 3.188844 2.151042 2.910861 17 H 4.811925 4.408490 3.174504 2.145518 2.908270 18 H 4.204564 2.904290 2.144786 3.173854 4.406295 19 H 4.211677 2.904398 2.150466 3.191929 4.425767 6 7 8 9 10 6 C 0.000000 7 H 2.157763 0.000000 8 H 3.419499 2.493604 0.000000 9 H 2.165422 4.313197 4.999527 0.000000 10 H 1.088595 2.476915 4.312852 2.493892 0.000000 11 C 3.802806 5.338997 4.566909 2.825803 4.703997 12 C 4.248498 4.703196 2.826603 4.563782 5.336685 13 S 5.155599 6.181096 4.637772 4.633014 6.179314 14 O 6.066702 7.381750 6.044515 5.045067 6.999959 15 O 6.316063 7.005827 5.057297 6.035079 7.379338 16 H 4.216379 5.897186 5.299313 2.906333 5.004714 17 H 4.208433 5.883000 5.282096 2.911247 4.998660 18 H 4.808434 4.994383 2.907335 5.280185 5.879413 19 H 4.823481 4.998546 2.897072 5.302247 5.895458 11 12 13 14 15 11 C 0.000000 12 C 2.571265 0.000000 13 S 1.863148 1.867476 0.000000 14 O 2.310381 3.322476 1.470220 0.000000 15 O 3.312442 2.319945 1.467908 2.254821 0.000000 16 H 1.104892 3.360091 2.439783 2.533155 3.757726 17 H 1.105036 3.350352 2.434866 2.367941 3.876919 18 H 3.353772 1.107305 2.447689 3.888686 2.378377 19 H 3.369797 1.107156 2.452032 3.788033 2.561808 16 17 18 19 16 H 0.000000 17 H 1.730105 0.000000 18 H 3.906888 4.266219 0.000000 19 H 4.285174 3.915133 1.725792 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.219245 -0.696340 0.030909 2 6 0 -2.017726 -1.410430 0.066002 3 6 0 -0.812366 -0.704704 0.035008 4 6 0 -0.808388 0.703410 -0.032954 5 6 0 -2.011938 1.412596 -0.067224 6 6 0 -3.216185 0.703326 -0.035177 7 1 0 -4.166748 -1.231697 0.054576 8 1 0 -2.018243 -2.495921 0.115577 9 1 0 -2.007527 2.498173 -0.117184 10 1 0 -4.161514 1.242498 -0.061362 11 6 0 0.542308 1.281949 -0.051563 12 6 0 0.536122 -1.287065 0.055808 13 16 0 1.890699 -0.002428 0.007909 14 8 0 2.832208 1.109867 0.202607 15 8 0 2.832615 -1.105290 -0.218458 16 1 0 0.719398 1.917506 -0.937843 17 1 0 0.708826 1.977015 0.791207 18 1 0 0.697971 -1.986421 -0.787299 19 1 0 0.702579 -1.935370 0.937731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7160080 0.6406061 0.5233997 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 337.6689770313 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000553 0.000058 0.000852 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.724781611058E-02 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002328263 0.001429522 -0.000065589 2 6 0.001795456 0.001930584 0.000027190 3 6 -0.002238898 0.001557828 -0.000170584 4 6 -0.000883976 -0.002803940 0.000098090 5 6 0.002836791 0.000985010 0.000023825 6 6 -0.000086319 -0.002837579 0.000074004 7 1 -0.000037954 -0.000279439 0.000012587 8 1 -0.000000270 -0.000458350 0.000037949 9 1 -0.000477403 0.000198780 -0.000047257 10 1 -0.000247677 0.000122764 -0.000021268 11 6 0.004364369 0.002835815 -0.009386496 12 6 0.007195494 0.000946010 0.011165896 13 16 -0.001993248 -0.000470472 -0.003613900 14 8 -0.001849345 -0.004253781 0.010506118 15 8 -0.004101397 -0.001129283 -0.008365486 16 1 -0.001646826 0.000799399 -0.000250439 17 1 -0.000487015 0.001308623 0.001187565 18 1 0.000691130 0.000649681 -0.000760486 19 1 -0.000504650 -0.000531170 -0.000451722 ------------------------------------------------------------------- Cartesian Forces: Max 0.011165896 RMS 0.003209155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009020639 RMS 0.002404343 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -5.19D-03 DEPred=-9.05D-04 R= 5.73D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-01 DXNew= 1.4270D+00 1.3310D+00 Trust test= 5.73D+00 RLast= 4.44D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05407 0.00134 0.00233 0.00305 0.00805 Eigenvalues --- 0.01232 0.01473 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.03080 0.04265 Eigenvalues --- 0.06341 0.09825 0.10083 0.10946 0.11020 Eigenvalues --- 0.11644 0.13220 0.15979 0.16000 0.16000 Eigenvalues --- 0.16001 0.16716 0.17465 0.22000 0.22277 Eigenvalues --- 0.22652 0.24118 0.24392 0.24667 0.27764 Eigenvalues --- 0.28371 0.33638 0.33714 0.33724 0.33726 Eigenvalues --- 0.34129 0.36908 0.37210 0.37229 0.37230 Eigenvalues --- 0.40563 0.42306 0.45283 0.46336 0.46464 Eigenvalues --- 0.46510 RFO step: Lambda=-6.26799314D-02 EMin=-5.40695731D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09657435 RMS(Int)= 0.03731407 Iteration 2 RMS(Cart)= 0.05297748 RMS(Int)= 0.01153739 Iteration 3 RMS(Cart)= 0.00453532 RMS(Int)= 0.01078304 Iteration 4 RMS(Cart)= 0.00009256 RMS(Int)= 0.01078289 Iteration 5 RMS(Cart)= 0.00000323 RMS(Int)= 0.01078289 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.01078289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64211 0.00145 0.00000 0.00909 0.00911 2.65121 R2 2.64794 -0.00194 0.00000 -0.01214 -0.01204 2.63589 R3 2.05705 0.00026 0.00000 0.00336 0.00336 2.06042 R4 2.64015 -0.00095 0.00000 0.00183 0.00176 2.64190 R5 2.05342 0.00040 0.00000 0.00710 0.00710 2.06052 R6 2.66406 0.00002 0.00000 -0.01985 -0.00718 2.65687 R7 2.77603 0.00201 0.00000 0.05315 0.05844 2.83447 R8 2.64065 -0.00112 0.00000 0.00279 0.00277 2.64343 R9 2.77695 0.00154 0.00000 0.03969 0.04574 2.82270 R10 2.64177 0.00149 0.00000 0.00947 0.00954 2.65131 R11 2.05363 0.00041 0.00000 0.00744 0.00744 2.06107 R12 2.05715 0.00025 0.00000 0.00337 0.00337 2.06052 R13 3.52084 -0.00203 0.00000 -0.00126 -0.01067 3.51017 R14 2.08794 0.00093 0.00000 -0.00627 -0.00627 2.08167 R15 2.08822 0.00180 0.00000 0.00093 0.00093 2.08914 R16 3.52902 -0.00461 0.00000 -0.09252 -0.10214 3.42688 R17 2.09250 0.00059 0.00000 0.00197 0.00197 2.09447 R18 2.09222 -0.00033 0.00000 -0.00565 -0.00565 2.08657 R19 2.77831 -0.00286 0.00000 -0.06713 -0.06713 2.71118 R20 2.77394 -0.00195 0.00000 -0.02084 -0.02084 2.75310 A1 2.10538 -0.00031 0.00000 -0.00608 -0.00516 2.10021 A2 2.09011 0.00004 0.00000 0.00031 -0.00015 2.08996 A3 2.08770 0.00027 0.00000 0.00578 0.00532 2.09301 A4 2.07473 0.00067 0.00000 0.01089 0.01163 2.08637 A5 2.10708 -0.00057 0.00000 -0.01097 -0.01134 2.09574 A6 2.10137 -0.00010 0.00000 0.00008 -0.00029 2.10108 A7 2.10371 -0.00051 0.00000 -0.00527 -0.00697 2.09674 A8 2.20360 -0.00081 0.00000 -0.02959 -0.03243 2.17117 A9 1.97584 0.00131 0.00000 0.03467 0.03895 2.01480 A10 2.10096 0.00007 0.00000 -0.00152 -0.00360 2.09736 A11 1.97843 0.00077 0.00000 0.03287 0.03782 2.01626 A12 2.20377 -0.00084 0.00000 -0.03158 -0.03496 2.16881 A13 2.07589 0.00047 0.00000 0.00913 0.00999 2.08588 A14 2.09972 0.00009 0.00000 0.00280 0.00237 2.10209 A15 2.10757 -0.00056 0.00000 -0.01193 -0.01236 2.09521 A16 2.10570 -0.00039 0.00000 -0.00720 -0.00623 2.09947 A17 2.08745 0.00032 0.00000 0.00657 0.00609 2.09354 A18 2.09003 0.00007 0.00000 0.00062 0.00014 2.09017 A19 1.97513 -0.00341 0.00000 -0.09432 -0.11234 1.86278 A20 1.96486 0.00256 0.00000 0.06254 0.06411 2.02897 A21 1.95680 -0.00153 0.00000 -0.04857 -0.04131 1.91549 A22 1.88193 0.00155 0.00000 0.04143 0.05105 1.93299 A23 1.87570 0.00190 0.00000 0.02101 0.01767 1.89338 A24 1.79856 -0.00072 0.00000 0.03092 0.02872 1.82727 A25 1.97444 -0.00311 0.00000 -0.07300 -0.09263 1.88181 A26 1.95387 -0.00082 0.00000 -0.04427 -0.03793 1.91594 A27 1.96213 0.00271 0.00000 0.05733 0.05959 2.02172 A28 1.88485 0.00059 0.00000 -0.00480 -0.00609 1.87876 A29 1.89039 0.00121 0.00000 0.04105 0.05018 1.94057 A30 1.78719 -0.00028 0.00000 0.03465 0.03292 1.82010 A31 1.52086 0.00443 0.00000 0.09956 0.12739 1.64825 A32 1.51692 -0.00127 0.00000 -0.02112 0.02225 1.53917 A33 1.52334 -0.00309 0.00000 -0.04010 0.00381 1.52716 A34 1.74966 0.00270 0.00000 0.08210 0.08641 1.83607 A35 3.26658 0.00143 0.00000 0.06098 0.10866 3.37524 A36 3.27300 -0.00039 0.00000 0.04200 0.09022 3.36322 A37 3.31541 0.00665 0.00000 0.28345 0.27159 3.58700 A38 3.28320 0.00902 0.00000 0.39095 0.38649 3.66968 D1 0.00077 0.00004 0.00000 0.00138 0.00134 0.00212 D2 -3.13980 -0.00012 0.00000 -0.00345 -0.00319 3.14020 D3 -3.14137 0.00013 0.00000 0.00458 0.00432 -3.13705 D4 0.00124 -0.00003 0.00000 -0.00024 -0.00021 0.00103 D5 -0.00005 0.00016 0.00000 0.00581 0.00545 0.00540 D6 -3.14122 0.00010 0.00000 0.00448 0.00417 -3.13705 D7 -3.14109 0.00007 0.00000 0.00260 0.00247 -3.13862 D8 0.00093 0.00001 0.00000 0.00128 0.00119 0.00212 D9 -0.00199 -0.00049 0.00000 -0.01888 -0.01781 -0.01980 D10 -3.13452 0.00009 0.00000 0.00807 0.00781 -3.12671 D11 3.13858 -0.00033 0.00000 -0.01408 -0.01327 3.12532 D12 0.00606 0.00024 0.00000 0.01288 0.01236 0.01841 D13 0.00251 0.00075 0.00000 0.02956 0.02764 0.03015 D14 3.13724 0.00008 0.00000 -0.00407 -0.00551 3.13174 D15 3.13615 0.00024 0.00000 0.00562 0.00390 3.14005 D16 -0.01230 -0.00044 0.00000 -0.02801 -0.02925 -0.04155 D17 -3.13763 -0.00051 0.00000 -0.01810 -0.01754 3.12801 D18 1.01111 0.00166 0.00000 0.07639 0.07495 1.08607 D19 -0.98948 0.00082 0.00000 0.02498 0.02067 -0.96881 D20 0.01246 0.00004 0.00000 0.00732 0.00719 0.01964 D21 -2.12199 0.00220 0.00000 0.10180 0.09968 -2.02231 D22 2.16060 0.00137 0.00000 0.05040 0.04539 2.20600 D23 -0.00175 -0.00054 0.00000 -0.02204 -0.02075 -0.02250 D24 3.13900 -0.00038 0.00000 -0.01719 -0.01615 3.12285 D25 -3.13553 0.00021 0.00000 0.01597 0.01512 -3.12041 D26 0.00522 0.00037 0.00000 0.02081 0.01972 0.02494 D27 0.00691 0.00061 0.00000 0.03593 0.03470 0.04161 D28 2.14644 0.00204 0.00000 0.06712 0.06128 2.20772 D29 -2.11820 0.00179 0.00000 0.11498 0.11144 -2.00676 D30 3.14116 -0.00010 0.00000 0.00010 0.00019 3.14135 D31 -1.00250 0.00133 0.00000 0.03129 0.02678 -0.97572 D32 1.01605 0.00108 0.00000 0.07916 0.07693 1.09298 D33 0.00054 0.00009 0.00000 0.00458 0.00428 0.00482 D34 -3.14148 0.00015 0.00000 0.00590 0.00556 -3.13593 D35 -3.14021 -0.00007 0.00000 -0.00030 -0.00031 -3.14052 D36 0.00095 -0.00001 0.00000 0.00102 0.00097 0.00192 D37 0.00016 -0.00047 0.00000 -0.02539 -0.02505 -0.02490 D38 -2.97932 0.00897 0.00000 0.39489 0.37761 -2.60171 D39 -2.18482 -0.00257 0.00000 -0.07164 -0.06415 -2.24897 D40 1.11889 0.00687 0.00000 0.34863 0.33851 1.45740 D41 2.17015 -0.00333 0.00000 -0.13563 -0.13212 2.03803 D42 -0.80933 0.00611 0.00000 0.28465 0.27054 -0.53879 D43 -0.00690 0.00025 0.00000 0.01068 0.01136 0.00446 D44 -2.95894 0.00786 0.00000 0.33660 0.31923 -2.63971 D45 2.16562 -0.00250 0.00000 -0.09999 -0.09520 2.07041 D46 -0.78643 0.00510 0.00000 0.22592 0.21267 -0.57376 D47 -2.19424 -0.00198 0.00000 -0.04312 -0.03516 -2.22940 D48 1.13690 0.00563 0.00000 0.28279 0.27271 1.40962 Item Value Threshold Converged? Maximum Force 0.009021 0.000450 NO RMS Force 0.002404 0.000300 NO Maximum Displacement 0.864725 0.001800 NO RMS Displacement 0.140414 0.001200 NO Predicted change in Energy=-4.711080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.318759 -0.374438 0.040827 2 6 0 -1.916562 -0.392298 0.083560 3 6 0 -1.210445 0.813763 0.047251 4 6 0 -1.901840 2.033647 -0.055570 5 6 0 -3.300276 2.048765 -0.085646 6 6 0 -4.005697 0.836851 -0.039894 7 1 0 -3.872964 -1.312850 0.073241 8 1 0 -1.383863 -1.341512 0.147968 9 1 0 -3.841473 2.993652 -0.147732 10 1 0 -5.095679 0.843687 -0.068458 11 6 0 -1.047028 3.258460 -0.072646 12 6 0 0.285517 0.920830 0.068388 13 16 0 0.717258 2.679983 -0.018201 14 8 0 1.042269 3.883696 0.691586 15 8 0 1.953782 2.278621 -0.675781 16 1 0 -1.204880 3.951094 -0.914551 17 1 0 -1.245059 3.864832 0.830285 18 1 0 0.709563 0.426297 -0.828305 19 1 0 0.791343 0.427079 0.916642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402962 0.000000 3 C 2.420093 1.398035 0.000000 4 C 2.795680 2.429976 1.405957 0.000000 5 C 2.426572 2.811064 2.431107 1.398841 0.000000 6 C 1.394855 2.427041 2.796705 2.420492 1.403013 7 H 1.090325 2.162182 3.407662 3.885996 3.413747 8 H 2.165764 1.090378 2.164585 3.420735 3.901435 9 H 3.413622 3.901722 3.422315 2.166167 1.090670 10 H 2.157132 3.414316 3.887072 3.408340 2.162401 11 C 4.286209 3.756132 2.453085 1.493708 2.557471 12 C 3.830051 2.563921 1.499938 2.457287 3.762164 13 S 5.061858 4.047996 2.683859 2.697929 4.067378 14 O 6.129744 5.235313 3.861913 3.556501 4.777945 15 O 5.945750 4.763399 3.561028 3.912862 5.292090 16 H 4.908305 4.513066 3.281453 2.213640 2.949003 17 H 4.784861 4.373977 3.150137 2.137602 2.891530 18 H 4.198089 2.897953 2.145498 3.162296 4.388935 19 H 4.278133 2.949264 2.216421 3.283213 4.513955 6 7 8 9 10 6 C 0.000000 7 H 2.156764 0.000000 8 H 3.413879 2.490388 0.000000 9 H 2.165731 4.312282 4.992087 0.000000 10 H 1.090378 2.483095 4.312716 2.490315 0.000000 11 C 3.823478 5.376251 4.617561 2.807967 4.714098 12 C 4.293401 4.720415 2.812713 4.623348 5.383489 13 S 5.069902 6.084506 4.540346 4.571345 6.096290 14 O 5.941404 7.179551 5.786573 5.034636 6.891569 15 O 6.164287 6.885540 4.992374 5.863026 7.219611 16 H 4.278797 5.983603 5.401171 2.907976 5.050759 17 H 4.188914 5.855544 5.252698 2.908064 4.976177 18 H 4.798314 4.983670 2.908726 5.269385 5.869618 19 H 4.908611 5.049202 2.906939 5.402145 5.983395 11 12 13 14 15 11 C 0.000000 12 C 2.694454 0.000000 13 S 1.857500 1.813426 0.000000 14 O 2.310872 3.120837 1.434697 0.000000 15 O 3.213832 2.276069 1.456878 2.297131 0.000000 16 H 1.101573 3.517094 2.472606 2.762951 3.582083 17 H 1.105526 3.404452 2.444276 2.291606 3.875162 18 H 3.417277 1.108348 2.394875 3.791354 2.236615 19 H 3.517814 1.104167 2.440286 3.473012 2.704677 16 17 18 19 16 H 0.000000 17 H 1.747429 0.000000 18 H 4.012072 4.288938 0.000000 19 H 4.444868 3.996565 1.746862 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.169095 -0.715798 0.083718 2 6 0 -1.949041 -1.403313 0.167940 3 6 0 -0.749148 -0.690062 0.090275 4 6 0 -0.767131 0.703516 -0.095010 5 6 0 -1.985219 1.387570 -0.166348 6 6 0 -3.187329 0.669421 -0.078934 7 1 0 -4.106908 -1.268214 0.148166 8 1 0 -1.939670 -2.486058 0.296388 9 1 0 -2.004122 2.470754 -0.292501 10 1 0 -4.139124 1.197963 -0.139396 11 6 0 0.572080 1.362787 -0.150128 12 6 0 0.613279 -1.314667 0.149246 13 16 0 1.839283 0.011405 -0.014950 14 8 0 2.703592 0.949871 0.641256 15 8 0 2.729851 -0.973168 -0.614945 16 1 0 0.768068 1.994977 -1.030689 17 1 0 0.690117 2.041673 0.714376 18 1 0 0.747174 -2.004060 -0.708219 19 1 0 0.818031 -1.939874 1.036025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6373883 0.6621127 0.5494286 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 339.1279481991 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009348 -0.000052 -0.003171 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.253073903753E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003475268 -0.002015874 0.000277652 2 6 -0.000017657 0.000417247 0.000805116 3 6 0.012057474 -0.008118069 0.002178396 4 6 -0.001932466 0.013013463 -0.001598869 5 6 0.000419233 -0.000737109 -0.001099951 6 6 0.000234867 0.004149158 -0.000262786 7 1 0.000628500 0.000349267 -0.000065078 8 1 -0.000322354 0.001235876 0.000026885 9 1 0.001124465 -0.001046913 -0.000002659 10 1 0.000672144 0.000325797 0.000064663 11 6 0.002274674 -0.024451955 -0.022341120 12 6 -0.028574886 0.004460857 0.019177301 13 16 -0.001570377 -0.006560909 0.000163637 14 8 0.011974796 0.008998806 0.031491705 15 8 0.002721081 0.014434300 -0.029174139 16 1 -0.003693787 -0.002772006 0.001248408 17 1 0.002007884 0.003328709 0.000720038 18 1 0.002811527 -0.003105952 -0.000524466 19 1 -0.004290385 -0.001904693 -0.001084735 ------------------------------------------------------------------- Cartesian Forces: Max 0.031491705 RMS 0.009503025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026681621 RMS 0.007392189 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.26D-02 DEPred=-4.71D-02 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 9.82D-01 DXNew= 2.2384D+00 2.9469D+00 Trust test= 6.91D-01 RLast= 9.82D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.26803 0.00079 0.00233 0.00340 0.00867 Eigenvalues --- 0.01218 0.01488 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.03424 0.04818 Eigenvalues --- 0.06610 0.07668 0.08954 0.09135 0.10036 Eigenvalues --- 0.10392 0.11273 0.15707 0.15998 0.16000 Eigenvalues --- 0.16000 0.16021 0.16929 0.22000 0.22256 Eigenvalues --- 0.22634 0.24060 0.24384 0.24653 0.27809 Eigenvalues --- 0.27947 0.33168 0.33690 0.33716 0.33724 Eigenvalues --- 0.33726 0.36897 0.37172 0.37215 0.37230 Eigenvalues --- 0.40419 0.42251 0.45211 0.46285 0.46353 Eigenvalues --- 0.46469 RFO step: Lambda=-2.86435610D-01 EMin=-2.68026547D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12034437 RMS(Int)= 0.02778013 Iteration 2 RMS(Cart)= 0.04625257 RMS(Int)= 0.00432317 Iteration 3 RMS(Cart)= 0.00305849 RMS(Int)= 0.00320303 Iteration 4 RMS(Cart)= 0.00002336 RMS(Int)= 0.00320300 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00320300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65121 -0.00275 0.00000 -0.02555 -0.02552 2.62570 R2 2.63589 0.00302 0.00000 0.03058 0.03089 2.66679 R3 2.06042 -0.00062 0.00000 -0.00877 -0.00877 2.05164 R4 2.64190 -0.00352 0.00000 -0.03810 -0.03839 2.60351 R5 2.06052 -0.00123 0.00000 -0.01924 -0.01924 2.04127 R6 2.65687 0.00049 0.00000 0.05780 0.05766 2.71453 R7 2.83447 -0.01464 0.00000 -0.20177 -0.20353 2.63095 R8 2.64343 -0.00376 0.00000 -0.04313 -0.04317 2.60026 R9 2.82270 -0.01116 0.00000 -0.15296 -0.15093 2.67177 R10 2.65131 -0.00266 0.00000 -0.02540 -0.02511 2.62620 R11 2.06107 -0.00146 0.00000 -0.02178 -0.02178 2.03929 R12 2.06052 -0.00067 0.00000 -0.00931 -0.00931 2.05121 R13 3.51017 -0.00472 0.00000 -0.08896 -0.08757 3.42260 R14 2.08167 -0.00217 0.00000 0.00151 0.00151 2.08318 R15 2.08914 0.00205 0.00000 0.03101 0.03101 2.12015 R16 3.42688 0.00975 0.00000 0.18155 0.17987 3.60675 R17 2.09447 0.00289 0.00000 0.02479 0.02479 2.11927 R18 2.08657 -0.00195 0.00000 -0.00938 -0.00938 2.07720 R19 2.71118 0.02584 0.00000 0.33441 0.33441 3.04560 R20 2.75310 0.01150 0.00000 0.10909 0.10909 2.86219 A1 2.10021 0.00006 0.00000 0.00947 0.00943 2.10964 A2 2.08996 -0.00040 0.00000 -0.00690 -0.00689 2.08307 A3 2.09301 0.00034 0.00000 -0.00256 -0.00254 2.09047 A4 2.08637 -0.00136 0.00000 -0.02196 -0.02260 2.06376 A5 2.09574 0.00101 0.00000 0.01958 0.01991 2.11564 A6 2.10108 0.00035 0.00000 0.00238 0.00270 2.10378 A7 2.09674 0.00143 0.00000 0.01293 0.01399 2.11073 A8 2.17117 0.00115 0.00000 0.04527 0.04789 2.21906 A9 2.01480 -0.00263 0.00000 -0.05880 -0.06264 1.95216 A10 2.09736 0.00048 0.00000 0.00415 0.00365 2.10101 A11 2.01626 -0.00189 0.00000 -0.05522 -0.05530 1.96096 A12 2.16881 0.00135 0.00000 0.05060 0.05117 2.21998 A13 2.08588 -0.00098 0.00000 -0.01771 -0.01783 2.06805 A14 2.10209 0.00002 0.00000 -0.00262 -0.00256 2.09953 A15 2.09521 0.00096 0.00000 0.02033 0.02039 2.11560 A16 2.09947 0.00034 0.00000 0.01297 0.01320 2.11267 A17 2.09354 0.00017 0.00000 -0.00493 -0.00504 2.08850 A18 2.09017 -0.00051 0.00000 -0.00804 -0.00815 2.08202 A19 1.86278 0.00869 0.00000 0.17723 0.17630 2.03909 A20 2.02897 -0.00025 0.00000 -0.02197 -0.02791 2.00106 A21 1.91549 -0.00546 0.00000 -0.05299 -0.05019 1.86530 A22 1.93299 -0.00159 0.00000 -0.03251 -0.03537 1.89761 A23 1.89338 -0.00274 0.00000 -0.04714 -0.04693 1.84645 A24 1.82727 0.00065 0.00000 -0.03390 -0.03702 1.79025 A25 1.88181 0.00666 0.00000 0.12771 0.12020 2.00200 A26 1.91594 -0.00653 0.00000 -0.06433 -0.06299 1.85295 A27 2.02172 0.00015 0.00000 -0.00745 -0.00871 2.01301 A28 1.87876 0.00069 0.00000 0.00966 0.01322 1.89198 A29 1.94057 -0.00139 0.00000 -0.03161 -0.03142 1.90915 A30 1.82010 -0.00005 0.00000 -0.04167 -0.04397 1.77614 A31 1.64825 -0.01088 0.00000 -0.19136 -0.17952 1.46872 A32 1.53917 0.02078 0.00000 0.29691 0.30705 1.84622 A33 1.52716 0.02668 0.00000 0.36552 0.37663 1.90378 A34 1.83607 -0.01488 0.00000 -0.23116 -0.22930 1.60677 A35 3.37524 0.00591 0.00000 0.06574 0.07776 3.45299 A36 3.36322 0.01181 0.00000 0.13436 0.14733 3.51055 A37 3.58700 0.02208 0.00000 0.27246 0.26801 3.85501 A38 3.66968 0.01440 0.00000 0.11959 0.11659 3.78628 D1 0.00212 0.00017 0.00000 0.00271 0.00289 0.00501 D2 3.14020 0.00013 0.00000 0.00395 0.00419 -3.13879 D3 -3.13705 0.00013 0.00000 0.00089 0.00091 -3.13614 D4 0.00103 0.00009 0.00000 0.00213 0.00222 0.00324 D5 0.00540 0.00014 0.00000 0.00043 0.00038 0.00577 D6 -3.13705 0.00014 0.00000 0.00089 0.00072 -3.13632 D7 -3.13862 0.00017 0.00000 0.00225 0.00236 -3.13627 D8 0.00212 0.00017 0.00000 0.00270 0.00270 0.00482 D9 -0.01980 -0.00071 0.00000 -0.00622 -0.00621 -0.02601 D10 -3.12671 0.00103 0.00000 0.01653 0.01695 -3.10976 D11 3.12532 -0.00067 0.00000 -0.00751 -0.00755 3.11777 D12 0.01841 0.00107 0.00000 0.01524 0.01561 0.03402 D13 0.03015 0.00099 0.00000 0.00744 0.00724 0.03739 D14 3.13174 -0.00036 0.00000 -0.00386 -0.00238 3.12936 D15 3.14005 -0.00054 0.00000 -0.01148 -0.01074 3.12931 D16 -0.04155 -0.00189 0.00000 -0.02277 -0.02036 -0.06190 D17 3.12801 0.00052 0.00000 0.01438 0.01465 -3.14052 D18 1.08607 -0.00053 0.00000 -0.03461 -0.03223 1.05383 D19 -0.96881 0.00424 0.00000 0.07153 0.07053 -0.89828 D20 0.01964 0.00212 0.00000 0.03499 0.03488 0.05452 D21 -2.02231 0.00107 0.00000 -0.01400 -0.01200 -2.03431 D22 2.20600 0.00583 0.00000 0.09214 0.09076 2.29676 D23 -0.02250 -0.00064 0.00000 -0.00383 -0.00336 -0.02586 D24 3.12285 -0.00062 0.00000 -0.00527 -0.00485 3.11800 D25 -3.12041 0.00092 0.00000 0.01117 0.01058 -3.10983 D26 0.02494 0.00094 0.00000 0.00972 0.00909 0.03403 D27 0.04161 0.00094 0.00000 0.00465 0.00252 0.04413 D28 2.20772 0.00562 0.00000 0.08823 0.08616 2.29388 D29 -2.00676 0.00217 0.00000 -0.01093 -0.01164 -2.01841 D30 3.14135 -0.00051 0.00000 -0.00851 -0.00937 3.13198 D31 -0.97572 0.00418 0.00000 0.07507 0.07426 -0.90146 D32 1.09298 0.00073 0.00000 -0.02409 -0.02354 1.06944 D33 0.00482 0.00011 0.00000 0.00043 0.00021 0.00502 D34 -3.13593 0.00011 0.00000 -0.00003 -0.00014 -3.13607 D35 -3.14052 0.00009 0.00000 0.00182 0.00166 -3.13885 D36 0.00192 0.00009 0.00000 0.00136 0.00131 0.00324 D37 -0.02490 0.00033 0.00000 0.01412 0.01355 -0.01134 D38 -2.60171 0.01830 0.00000 0.18172 0.17553 -2.42619 D39 -2.24897 -0.00444 0.00000 -0.06178 -0.06068 -2.30965 D40 1.45740 0.01353 0.00000 0.10582 0.10130 1.55869 D41 2.03803 -0.00281 0.00000 0.02306 0.02336 2.06139 D42 -0.53879 0.01516 0.00000 0.19067 0.18533 -0.35346 D43 0.00446 -0.00142 0.00000 -0.02900 -0.02975 -0.02529 D44 -2.63971 0.02006 0.00000 0.23533 0.22878 -2.41093 D45 2.07041 -0.00519 0.00000 -0.03131 -0.02873 2.04169 D46 -0.57376 0.01629 0.00000 0.23302 0.22980 -0.34396 D47 -2.22940 -0.00557 0.00000 -0.09183 -0.08920 -2.31860 D48 1.40962 0.01591 0.00000 0.17251 0.16933 1.57895 Item Value Threshold Converged? Maximum Force 0.026682 0.000450 NO RMS Force 0.007392 0.000300 NO Maximum Displacement 1.017102 0.001800 NO RMS Displacement 0.156107 0.001200 NO Predicted change in Energy=-2.084945D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.313965 -0.376495 0.068274 2 6 0 -1.927109 -0.426791 0.136801 3 6 0 -1.227959 0.758860 0.077381 4 6 0 -1.911506 2.011935 -0.083882 5 6 0 -3.285823 2.052988 -0.138083 6 6 0 -3.988198 0.856055 -0.064871 7 1 0 -3.883091 -1.299681 0.118568 8 1 0 -1.405226 -1.367318 0.236147 9 1 0 -3.798732 2.997240 -0.237396 10 1 0 -5.072515 0.872900 -0.111597 11 6 0 -1.022041 3.110707 -0.106130 12 6 0 0.154684 0.921189 0.093748 13 16 0 0.746390 2.733112 -0.004276 14 8 0 1.375431 3.842593 0.981018 15 8 0 1.931196 2.816849 -0.944088 16 1 0 -1.185679 3.818031 -0.935673 17 1 0 -1.253415 3.735323 0.796678 18 1 0 0.544129 0.372549 -0.803479 19 1 0 0.678637 0.410117 0.913827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389459 0.000000 3 C 2.374981 1.377718 0.000000 4 C 2.773921 2.448740 1.436467 0.000000 5 C 2.438393 2.840945 2.440491 1.375998 0.000000 6 C 1.411204 2.436073 2.765610 2.376777 1.389726 7 H 1.085683 2.141994 3.359912 3.859395 3.415112 8 H 2.157127 1.080196 2.139454 3.431922 3.921121 9 H 3.422064 3.920074 3.423201 2.134482 1.079143 10 H 2.164680 3.412401 3.850887 3.360081 2.141396 11 C 4.176591 3.659515 2.367966 1.413840 2.498900 12 C 3.703533 2.480477 1.392236 2.343165 3.629298 13 S 5.114821 4.141555 2.793276 2.755148 4.091358 14 O 6.373715 5.463251 4.135652 3.910151 5.116871 15 O 6.223667 5.155195 3.906274 4.019229 5.333893 16 H 4.809528 4.440544 3.222824 2.124701 2.856944 17 H 4.656553 4.267610 3.062250 2.044147 2.799056 18 H 4.025656 2.762261 2.016295 3.039004 4.234992 19 H 4.156271 2.845012 2.111012 3.204697 4.418425 6 7 8 9 10 6 C 0.000000 7 H 2.166078 0.000000 8 H 3.421366 2.481575 0.000000 9 H 2.156464 4.312465 5.000248 0.000000 10 H 1.085454 2.487532 4.311440 2.480155 0.000000 11 C 3.726023 5.261903 4.507404 2.782107 4.627543 12 C 4.146429 4.608309 2.773241 4.477627 5.231454 13 S 5.093460 6.140896 4.636893 4.558754 6.109956 14 O 6.227505 7.405327 5.952316 5.382483 7.182541 15 O 6.297377 7.202846 5.480138 5.776161 7.316006 16 H 4.169617 5.880343 5.320640 2.826541 4.945745 17 H 4.063434 5.720690 5.135581 2.844770 4.858390 18 H 4.617500 4.821493 2.812107 5.105868 5.681174 19 H 4.789160 4.936112 2.821526 5.297674 5.860155 11 12 13 14 15 11 C 0.000000 12 C 2.493716 0.000000 13 S 1.811159 1.908609 0.000000 14 O 2.732292 3.288172 1.611660 0.000000 15 O 3.083851 2.797610 1.514604 2.251013 0.000000 16 H 1.102373 3.353800 2.403630 3.198999 3.273736 17 H 1.121937 3.224315 2.375958 2.637484 3.743743 18 H 3.230587 1.121467 2.500378 3.989574 2.813952 19 H 3.350493 1.099205 2.498762 3.503132 3.288330 16 17 18 19 16 H 0.000000 17 H 1.735646 0.000000 18 H 3.857598 4.135205 0.000000 19 H 4.302349 3.847538 1.722975 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.223529 -0.647613 0.090508 2 6 0 -2.053548 -1.392132 0.176708 3 6 0 -0.849871 -0.726584 0.097228 4 6 0 -0.803969 0.695244 -0.102116 5 6 0 -1.967802 1.425825 -0.173625 6 6 0 -3.179953 0.752559 -0.080126 7 1 0 -4.182072 -1.153179 0.156125 8 1 0 -2.080431 -2.464375 0.304750 9 1 0 -1.931295 2.496730 -0.301616 10 1 0 -4.106091 1.315479 -0.140134 11 6 0 0.519762 1.190457 -0.140093 12 6 0 0.424191 -1.287163 0.126145 13 16 0 1.852736 -0.028593 -0.008202 14 8 0 2.959342 0.634732 0.957650 15 8 0 2.914619 -0.582105 -0.935593 16 1 0 0.735795 1.860702 -0.988225 17 1 0 0.638757 1.869984 0.744682 18 1 0 0.479975 -1.981209 -0.752990 19 1 0 0.618210 -1.971220 0.964402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7421927 0.6104606 0.5346647 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 336.3433671421 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999166 -0.039825 -0.000207 0.009001 Ang= -4.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.229730207116E-02 A.U. after 19 cycles NFock= 18 Conv=0.24D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019914009 0.010022097 -0.001797459 2 6 -0.001030858 -0.008158905 0.001811943 3 6 -0.062895804 0.025779695 -0.000782977 4 6 -0.004674946 -0.053093197 0.001616045 5 6 -0.007355345 0.005190952 -0.001958552 6 6 -0.002616231 -0.022291390 0.001792513 7 1 -0.002320433 -0.001092942 -0.000019965 8 1 0.001217762 -0.004982820 0.000776509 9 1 -0.004341182 0.004304298 -0.000787791 10 1 -0.002326688 -0.001236863 0.000037019 11 6 0.046923447 0.075222827 -0.003135210 12 6 0.114593236 0.015644519 0.000538310 13 16 0.070434205 0.049648251 0.026759777 14 8 -0.068239334 -0.077259594 -0.025859597 15 8 -0.065688182 -0.031190963 -0.000013405 16 1 -0.004145074 0.003172288 -0.005539793 17 1 0.001522435 0.007045633 0.002145880 18 1 0.009275692 0.004199084 -0.001273715 19 1 0.001581309 -0.000922970 0.005690470 ------------------------------------------------------------------- Cartesian Forces: Max 0.114593236 RMS 0.031043930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095629845 RMS 0.019633385 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 2.76D-02 DEPred=-2.08D-01 R=-1.32D-01 Trust test=-1.32D-01 RLast= 1.00D+00 DXMaxT set to 1.12D+00 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66140. Iteration 1 RMS(Cart)= 0.10075268 RMS(Int)= 0.01175394 Iteration 2 RMS(Cart)= 0.01308167 RMS(Int)= 0.00069126 Iteration 3 RMS(Cart)= 0.00017674 RMS(Int)= 0.00067552 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00067552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62570 0.01614 0.01688 0.00000 0.01687 2.64257 R2 2.66679 -0.01357 -0.02043 0.00000 -0.02050 2.64628 R3 2.05164 0.00214 0.00580 0.00000 0.00580 2.05745 R4 2.60351 0.02231 0.02539 0.00000 0.02546 2.62897 R5 2.04127 0.00500 0.01273 0.00000 0.01273 2.05400 R6 2.71453 0.00563 -0.03813 0.00000 -0.03820 2.67633 R7 2.63095 0.08146 0.13461 0.00000 0.13496 2.76590 R8 2.60026 0.02262 0.02855 0.00000 0.02856 2.62882 R9 2.67177 0.05958 0.09982 0.00000 0.09935 2.77112 R10 2.62620 0.01536 0.01661 0.00000 0.01654 2.64275 R11 2.03929 0.00590 0.01441 0.00000 0.01441 2.05369 R12 2.05121 0.00230 0.00615 0.00000 0.00615 2.05737 R13 3.42260 -0.01527 0.05792 0.00000 0.05771 3.48031 R14 2.08318 0.00682 -0.00100 0.00000 -0.00100 2.08218 R15 2.12015 0.00534 -0.02051 0.00000 -0.02051 2.09964 R16 3.60675 -0.04291 -0.11897 0.00000 -0.11855 3.48820 R17 2.11927 0.00219 -0.01640 0.00000 -0.01640 2.10287 R18 2.07720 0.00543 0.00620 0.00000 0.00620 2.08340 R19 3.04560 -0.09563 -0.22118 0.00000 -0.22118 2.82441 R20 2.86219 -0.05310 -0.07215 0.00000 -0.07215 2.79004 A1 2.10964 0.00088 -0.00624 0.00000 -0.00624 2.10340 A2 2.08307 0.00100 0.00455 0.00000 0.00455 2.08763 A3 2.09047 -0.00188 0.00168 0.00000 0.00168 2.09215 A4 2.06376 0.00565 0.01495 0.00000 0.01509 2.07885 A5 2.11564 -0.00420 -0.01317 0.00000 -0.01323 2.10241 A6 2.10378 -0.00145 -0.00179 0.00000 -0.00185 2.10193 A7 2.11073 -0.00736 -0.00925 0.00000 -0.00947 2.10126 A8 2.21906 -0.00023 -0.03168 0.00000 -0.03222 2.18684 A9 1.95216 0.00754 0.04143 0.00000 0.04223 1.99439 A10 2.10101 -0.00340 -0.00241 0.00000 -0.00229 2.09872 A11 1.96096 0.00486 0.03658 0.00000 0.03657 1.99753 A12 2.21998 -0.00152 -0.03385 0.00000 -0.03396 2.18602 A13 2.06805 0.00428 0.01179 0.00000 0.01181 2.07987 A14 2.09953 -0.00035 0.00169 0.00000 0.00168 2.10121 A15 2.11560 -0.00393 -0.01348 0.00000 -0.01349 2.10210 A16 2.11267 -0.00006 -0.00873 0.00000 -0.00878 2.10388 A17 2.08850 -0.00128 0.00333 0.00000 0.00336 2.09186 A18 2.08202 0.00134 0.00539 0.00000 0.00542 2.08744 A19 2.03909 -0.03122 -0.11661 0.00000 -0.11634 1.92275 A20 2.00106 0.01134 0.01846 0.00000 0.01971 2.02077 A21 1.86530 0.00709 0.03320 0.00000 0.03263 1.89793 A22 1.89761 0.01239 0.02340 0.00000 0.02397 1.92158 A23 1.84645 0.00767 0.03104 0.00000 0.03100 1.87745 A24 1.79025 -0.00426 0.02449 0.00000 0.02520 1.81546 A25 2.00200 -0.03068 -0.07950 0.00000 -0.07774 1.92427 A26 1.85295 0.01187 0.04166 0.00000 0.04141 1.89436 A27 2.01301 0.01343 0.00576 0.00000 0.00597 2.01898 A28 1.89198 0.00186 -0.00874 0.00000 -0.00956 1.88241 A29 1.90915 0.00956 0.02078 0.00000 0.02068 1.92983 A30 1.77614 -0.00302 0.02908 0.00000 0.02958 1.80572 A31 1.46872 0.04940 0.11874 0.00000 0.11602 1.58474 A32 1.84622 -0.03857 -0.20309 0.00000 -0.20533 1.64090 A33 1.90378 -0.04350 -0.24910 0.00000 -0.25149 1.65229 A34 1.60677 0.05972 0.15166 0.00000 0.15134 1.75811 A35 3.45299 0.02115 -0.05143 0.00000 -0.05399 3.39900 A36 3.51055 0.01622 -0.09745 0.00000 -0.10015 3.41040 A37 3.85501 0.01063 -0.17726 0.00000 -0.17654 3.67847 A38 3.78628 0.01358 -0.07712 0.00000 -0.07699 3.70929 D1 0.00501 0.00007 -0.00191 0.00000 -0.00195 0.00306 D2 -3.13879 0.00003 -0.00277 0.00000 -0.00283 3.14156 D3 -3.13614 0.00006 -0.00060 0.00000 -0.00061 -3.13675 D4 0.00324 0.00002 -0.00147 0.00000 -0.00149 0.00176 D5 0.00577 -0.00001 -0.00025 0.00000 -0.00024 0.00554 D6 -3.13632 0.00007 -0.00048 0.00000 -0.00045 -3.13677 D7 -3.13627 0.00000 -0.00156 0.00000 -0.00158 -3.13785 D8 0.00482 0.00008 -0.00179 0.00000 -0.00179 0.00303 D9 -0.02601 -0.00023 0.00411 0.00000 0.00412 -0.02190 D10 -3.10976 0.00076 -0.01121 0.00000 -0.01132 -3.12108 D11 3.11777 -0.00019 0.00499 0.00000 0.00501 3.12278 D12 0.03402 0.00080 -0.01033 0.00000 -0.01042 0.02360 D13 0.03739 0.00016 -0.00479 0.00000 -0.00476 0.03263 D14 3.12936 -0.00116 0.00157 0.00000 0.00127 3.13063 D15 3.12931 -0.00085 0.00710 0.00000 0.00694 3.13625 D16 -0.06190 -0.00217 0.01346 0.00000 0.01297 -0.04893 D17 -3.14052 -0.00054 -0.00969 0.00000 -0.00975 3.13292 D18 1.05383 0.00717 0.02132 0.00000 0.02079 1.07462 D19 -0.89828 -0.00334 -0.04665 0.00000 -0.04643 -0.94472 D20 0.05452 0.00078 -0.02307 0.00000 -0.02307 0.03145 D21 -2.03431 0.00849 0.00794 0.00000 0.00746 -2.02685 D22 2.29676 -0.00202 -0.06003 0.00000 -0.05976 2.23700 D23 -0.02586 -0.00037 0.00222 0.00000 0.00213 -0.02373 D24 3.11800 -0.00036 0.00321 0.00000 0.00313 3.12113 D25 -3.10983 0.00098 -0.00700 0.00000 -0.00690 -3.11672 D26 0.03403 0.00099 -0.00601 0.00000 -0.00590 0.02813 D27 0.04413 0.00173 -0.00167 0.00000 -0.00123 0.04291 D28 2.29388 0.00072 -0.05699 0.00000 -0.05661 2.23727 D29 -2.01841 0.00590 0.00770 0.00000 0.00777 -2.01063 D30 3.13198 0.00025 0.00620 0.00000 0.00641 3.13839 D31 -0.90146 -0.00076 -0.04912 0.00000 -0.04898 -0.95044 D32 1.06944 0.00442 0.01557 0.00000 0.01541 1.08485 D33 0.00502 0.00014 -0.00014 0.00000 -0.00009 0.00493 D34 -3.13607 0.00005 0.00009 0.00000 0.00012 -3.13595 D35 -3.13885 0.00013 -0.00110 0.00000 -0.00107 -3.13993 D36 0.00324 0.00005 -0.00087 0.00000 -0.00086 0.00238 D37 -0.01134 -0.00051 -0.00897 0.00000 -0.00884 -0.02018 D38 -2.42619 0.01565 -0.11609 0.00000 -0.11500 -2.54119 D39 -2.30965 -0.00072 0.04013 0.00000 0.03998 -2.26967 D40 1.55869 0.01543 -0.06700 0.00000 -0.06618 1.49251 D41 2.06139 -0.00461 -0.01545 0.00000 -0.01541 2.04597 D42 -0.35346 0.01154 -0.12258 0.00000 -0.12158 -0.47504 D43 -0.02529 0.00049 0.01968 0.00000 0.01987 -0.00542 D44 -2.41093 0.01402 -0.15132 0.00000 -0.15006 -2.56099 D45 2.04169 -0.00241 0.01900 0.00000 0.01854 2.06022 D46 -0.34396 0.01112 -0.15199 0.00000 -0.15139 -0.49535 D47 -2.31860 -0.00038 0.05900 0.00000 0.05848 -2.26011 D48 1.57895 0.01315 -0.11200 0.00000 -0.11144 1.46750 Item Value Threshold Converged? Maximum Force 0.095630 0.000450 NO RMS Force 0.019633 0.000300 NO Maximum Displacement 0.700633 0.001800 NO RMS Displacement 0.104356 0.001200 NO Predicted change in Energy=-6.686824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.317756 -0.375384 0.049785 2 6 0 -1.920627 -0.404049 0.101660 3 6 0 -1.217006 0.795285 0.057814 4 6 0 -1.906335 2.026375 -0.064745 5 6 0 -3.296704 2.050165 -0.103413 6 6 0 -4.000813 0.843108 -0.048707 7 1 0 -3.876798 -1.308866 0.088098 8 1 0 -1.391395 -1.350349 0.178135 9 1 0 -3.828537 2.994946 -0.178284 10 1 0 -5.088912 0.853166 -0.083796 11 6 0 -1.038799 3.208488 -0.083712 12 6 0 0.241037 0.921639 0.078381 13 16 0 0.729671 2.699381 -0.011742 14 8 0 1.146629 3.883670 0.799111 15 8 0 1.963022 2.446090 -0.782791 16 1 0 -1.198094 3.906450 -0.921288 17 1 0 -1.248823 3.820003 0.819861 18 1 0 0.653323 0.408575 -0.818886 19 1 0 0.752126 0.421469 0.917484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398385 0.000000 3 C 2.404929 1.391190 0.000000 4 C 2.788131 2.436156 1.416254 0.000000 5 C 2.430474 2.821136 2.434310 1.391111 0.000000 6 C 1.400354 2.430058 2.786254 2.405663 1.398481 7 H 1.088753 2.155338 3.391587 3.876844 3.414129 8 H 2.162844 1.086930 2.156069 3.424385 3.908064 9 H 3.416436 3.907897 3.422622 2.155431 1.086767 10 H 2.159669 3.413650 3.874927 3.391987 2.155272 11 C 4.249189 3.723226 2.423909 1.466414 2.537763 12 C 3.787888 2.535899 1.463652 2.419118 3.717826 13 S 5.083270 4.082673 2.723962 2.721079 4.079410 14 O 6.215445 5.317803 3.959092 3.676463 4.890756 15 O 6.044875 4.897782 3.680264 3.957736 5.318179 16 H 4.875454 4.488750 3.261647 2.184022 2.918712 17 H 4.740757 4.337021 3.119398 2.105220 2.859822 18 H 4.139885 2.851838 2.101494 3.120553 4.336984 19 H 4.236958 2.913874 2.180884 3.256979 4.481954 6 7 8 9 10 6 C 0.000000 7 H 2.159881 0.000000 8 H 3.416397 2.487379 0.000000 9 H 2.162609 4.312317 4.994825 0.000000 10 H 1.088711 2.484582 4.312274 2.486904 0.000000 11 C 3.790749 5.337626 4.579943 2.799497 4.685185 12 C 4.244480 4.683141 2.799413 4.574485 5.332855 13 S 5.081790 6.107010 4.575509 4.570816 6.104884 14 O 6.038209 7.259668 5.849968 5.147563 6.988951 15 O 6.218983 6.997259 5.156398 5.848831 7.263316 16 H 4.242722 5.949272 5.374014 2.881341 5.016213 17 H 4.146054 5.809219 5.211974 2.886510 4.936092 18 H 4.737401 4.928917 2.875541 5.214092 5.806141 19 H 4.868443 5.010876 2.877613 5.367119 5.941940 11 12 13 14 15 11 C 0.000000 12 C 2.625630 0.000000 13 S 1.841699 1.845874 0.000000 14 O 2.451803 3.180122 1.494616 0.000000 15 O 3.175042 2.455768 1.476423 2.288132 0.000000 16 H 1.101844 3.461146 2.449605 2.908267 3.484894 17 H 1.111083 3.342153 2.421115 2.396387 3.843446 18 H 3.353098 1.112790 2.430042 3.864912 2.422412 19 H 3.460821 1.102487 2.460254 3.486614 2.907970 16 17 18 19 16 H 0.000000 17 H 1.744032 0.000000 18 H 3.958959 4.235740 0.000000 19 H 4.396536 3.945043 1.739227 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.188977 -0.692493 0.091419 2 6 0 -1.985293 -1.398149 0.184558 3 6 0 -0.784081 -0.701457 0.100192 4 6 0 -0.781394 0.699976 -0.104143 5 6 0 -1.981577 1.398851 -0.183659 6 6 0 -3.187000 0.696308 -0.088075 7 1 0 -4.133849 -1.228934 0.160937 8 1 0 -1.987910 -2.476107 0.323905 9 1 0 -1.981972 2.476854 -0.321401 10 1 0 -4.130456 1.235517 -0.154689 11 6 0 0.554243 1.302913 -0.158120 12 6 0 0.548691 -1.303857 0.155972 13 16 0 1.846067 -0.001352 -0.010002 14 8 0 2.789973 0.872200 0.751461 15 8 0 2.796958 -0.870131 -0.731705 16 1 0 0.757624 1.939519 -1.034149 17 1 0 0.670880 1.990296 0.706984 18 1 0 0.656607 -2.004192 -0.702041 19 1 0 0.748894 -1.940431 1.033565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6703191 0.6432993 0.5438427 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 337.9747880315 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008116 0.000064 0.002964 Ang= -0.99 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999463 0.032201 0.000234 -0.006015 Ang= 3.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.373443964854E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004360509 0.002119146 -0.000241942 2 6 -0.000053252 -0.002048846 0.001055946 3 6 -0.007688108 0.004952558 0.001251575 4 6 0.000071520 -0.007732920 -0.000814089 5 6 -0.001806921 0.001192298 -0.001292117 6 6 -0.000468758 -0.004793095 0.000256114 7 1 -0.000355262 -0.000162374 -0.000049690 8 1 0.000211603 -0.000863796 0.000222733 9 1 -0.000731377 0.000741536 -0.000206040 10 1 -0.000348275 -0.000199688 0.000052520 11 6 0.020411668 0.007095667 -0.015322177 12 6 0.019495697 0.013017349 0.011745163 13 16 0.023387177 0.018575467 0.011613581 14 8 -0.019159026 -0.033276742 0.007180800 15 8 -0.029511879 -0.001188090 -0.016341334 16 1 -0.003925377 -0.000830788 -0.000820068 17 1 0.002340465 0.004677877 0.001076632 18 1 0.005116577 0.000350519 -0.000434031 19 1 -0.002625963 -0.001626078 0.001066426 ------------------------------------------------------------------- Cartesian Forces: Max 0.033276742 RMS 0.009706574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027816643 RMS 0.006718962 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00233 0.00322 0.00841 0.01226 Eigenvalues --- 0.01480 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.03229 0.04485 0.06139 Eigenvalues --- 0.06701 0.09339 0.09497 0.10433 0.10739 Eigenvalues --- 0.11307 0.14490 0.15962 0.16000 0.16000 Eigenvalues --- 0.16003 0.16182 0.22000 0.22179 0.22263 Eigenvalues --- 0.22805 0.24105 0.24640 0.26506 0.27788 Eigenvalues --- 0.30437 0.33674 0.33715 0.33723 0.33726 Eigenvalues --- 0.36840 0.37153 0.37212 0.37230 0.40235 Eigenvalues --- 0.42293 0.44330 0.45235 0.46329 0.46468 Eigenvalues --- 0.49540 RFO step: Lambda=-4.95193107D-02 EMin= 1.42256761D-03 Quartic linear search produced a step of -0.00791. Iteration 1 RMS(Cart)= 0.10352338 RMS(Int)= 0.02773704 Iteration 2 RMS(Cart)= 0.04337734 RMS(Int)= 0.01078911 Iteration 3 RMS(Cart)= 0.00310394 RMS(Int)= 0.01049836 Iteration 4 RMS(Cart)= 0.00010768 RMS(Int)= 0.01049821 Iteration 5 RMS(Cart)= 0.00000420 RMS(Int)= 0.01049821 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.01049821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64257 0.00349 0.00007 0.00291 0.00305 2.64561 R2 2.64628 -0.00265 -0.00008 -0.00153 -0.00144 2.64484 R3 2.05745 0.00032 0.00002 0.00184 0.00186 2.05931 R4 2.62897 0.00458 0.00010 0.00223 0.00223 2.63119 R5 2.05400 0.00087 0.00005 0.00468 0.00473 2.05873 R6 2.67633 0.00161 -0.00015 -0.00989 -0.00295 2.67338 R7 2.76590 0.01172 0.00054 0.02942 0.03328 2.79918 R8 2.62882 0.00460 0.00012 0.00313 0.00318 2.63200 R9 2.77112 0.00945 0.00041 0.02498 0.02953 2.80065 R10 2.64275 0.00331 0.00007 0.00348 0.00365 2.64640 R11 2.05369 0.00102 0.00006 0.00455 0.00461 2.05830 R12 2.05737 0.00034 0.00002 0.00178 0.00181 2.05917 R13 3.48031 -0.01367 0.00024 -0.04612 -0.05163 3.42868 R14 2.08218 0.00066 0.00000 -0.01862 -0.01863 2.06356 R15 2.09964 0.00301 -0.00008 0.00126 0.00118 2.10082 R16 3.48820 -0.01576 -0.00049 -0.09535 -0.10193 3.38626 R17 2.10287 0.00208 -0.00007 0.00925 0.00919 2.11205 R18 2.08340 0.00033 0.00003 -0.01160 -0.01158 2.07182 R19 2.82441 -0.02782 -0.00090 -0.02540 -0.02629 2.79812 R20 2.79004 -0.01592 -0.00029 -0.00010 -0.00039 2.78965 A1 2.10340 0.00031 -0.00003 -0.00425 -0.00372 2.09969 A2 2.08763 0.00007 0.00002 -0.00070 -0.00095 2.08667 A3 2.09215 -0.00039 0.00001 0.00494 0.00467 2.09682 A4 2.07885 0.00081 0.00006 0.00601 0.00634 2.08519 A5 2.10241 -0.00065 -0.00005 -0.00720 -0.00739 2.09502 A6 2.10193 -0.00017 -0.00001 0.00118 0.00104 2.10297 A7 2.10126 -0.00130 -0.00004 -0.00122 -0.00202 2.09924 A8 2.18684 0.00085 -0.00012 -0.02969 -0.03106 2.15578 A9 1.99439 0.00040 0.00016 0.03005 0.03206 2.02645 A10 2.09872 -0.00062 -0.00001 -0.00346 -0.00453 2.09419 A11 1.99753 -0.00021 0.00015 0.03562 0.03828 2.03581 A12 2.18602 0.00077 -0.00014 -0.03317 -0.03492 2.15110 A13 2.07987 0.00059 0.00005 0.00658 0.00700 2.08687 A14 2.10121 -0.00002 0.00001 0.00178 0.00161 2.10282 A15 2.10210 -0.00058 -0.00005 -0.00837 -0.00861 2.09349 A16 2.10388 0.00017 -0.00003 -0.00409 -0.00352 2.10036 A17 2.09186 -0.00030 0.00001 0.00498 0.00470 2.09656 A18 2.08744 0.00013 0.00002 -0.00090 -0.00118 2.08626 A19 1.92275 -0.00637 -0.00047 -0.09860 -0.11104 1.81171 A20 2.02077 0.00369 0.00006 0.04488 0.04174 2.06251 A21 1.89793 -0.00032 0.00014 -0.04001 -0.03241 1.86551 A22 1.92158 0.00377 0.00009 0.04121 0.04876 1.97034 A23 1.87745 0.00079 0.00013 0.00104 -0.00383 1.87362 A24 1.81546 -0.00142 0.00009 0.05669 0.05496 1.87042 A25 1.92427 -0.00693 -0.00034 -0.08316 -0.09626 1.82800 A26 1.89436 0.00005 0.00017 -0.04773 -0.03859 1.85577 A27 2.01898 0.00450 0.00002 0.03909 0.03616 2.05514 A28 1.88241 0.00097 -0.00003 0.00713 0.00241 1.88483 A29 1.92983 0.00282 0.00008 0.03954 0.04755 1.97738 A30 1.80572 -0.00117 0.00011 0.05014 0.04839 1.85410 A31 1.58474 0.01304 0.00050 0.11480 0.13538 1.72012 A32 1.64090 -0.00336 -0.00080 0.08270 0.11658 1.75748 A33 1.65229 -0.00414 -0.00099 0.11051 0.14182 1.79411 A34 1.75811 0.01623 0.00062 0.09217 0.10300 1.86111 A35 3.39900 0.01287 -0.00019 0.17487 0.21958 3.61859 A36 3.41040 0.01209 -0.00037 0.20268 0.24482 3.65522 A37 3.67847 0.01662 -0.00072 0.30650 0.28748 3.96594 A38 3.70929 0.01492 -0.00031 0.28821 0.26532 3.97461 D1 0.00306 0.00017 -0.00001 0.00242 0.00215 0.00521 D2 3.14156 0.00009 -0.00001 0.00006 0.00011 -3.14151 D3 -3.13675 0.00014 0.00000 0.00276 0.00237 -3.13438 D4 0.00176 0.00006 -0.00001 0.00040 0.00033 0.00208 D5 0.00554 0.00012 0.00000 0.00278 0.00234 0.00787 D6 -3.13677 0.00010 0.00000 0.00226 0.00199 -3.13478 D7 -3.13785 0.00015 -0.00001 0.00244 0.00212 -3.13573 D8 0.00303 0.00013 -0.00001 0.00191 0.00177 0.00480 D9 -0.02190 -0.00065 0.00002 -0.01241 -0.01078 -0.03268 D10 -3.12108 0.00092 -0.00004 0.01308 0.01205 -3.10903 D11 3.12278 -0.00057 0.00002 -0.01004 -0.00871 3.11407 D12 0.02360 0.00100 -0.00004 0.01546 0.01411 0.03771 D13 0.03263 0.00083 -0.00002 0.01725 0.01486 0.04749 D14 3.13063 -0.00033 0.00001 -0.00753 -0.00879 3.12185 D15 3.13625 -0.00056 0.00003 -0.00688 -0.00773 3.12852 D16 -0.04893 -0.00172 0.00006 -0.03166 -0.03138 -0.08031 D17 3.13292 0.00009 -0.00004 -0.00260 -0.00272 3.13020 D18 1.07462 0.00287 0.00009 0.06501 0.06247 1.13708 D19 -0.94472 0.00160 -0.00019 0.01126 0.00662 -0.93810 D20 0.03145 0.00161 -0.00009 0.02209 0.01989 0.05134 D21 -2.02685 0.00439 0.00004 0.08971 0.08507 -1.94177 D22 2.23700 0.00312 -0.00025 0.03596 0.02923 2.26623 D23 -0.02373 -0.00058 0.00001 -0.01198 -0.01041 -0.03414 D24 3.12113 -0.00051 0.00001 -0.01021 -0.00895 3.11218 D25 -3.11672 0.00075 -0.00003 0.01372 0.01286 -3.10386 D26 0.02813 0.00082 -0.00003 0.01549 0.01432 0.04245 D27 0.04291 0.00088 -0.00001 0.02186 0.02069 0.06360 D28 2.23727 0.00352 -0.00023 0.02944 0.02322 2.26049 D29 -2.01063 0.00378 0.00003 0.10105 0.09682 -1.91381 D30 3.13839 -0.00040 0.00002 -0.00337 -0.00283 3.13555 D31 -0.95044 0.00225 -0.00020 0.00421 -0.00030 -0.95074 D32 1.08485 0.00250 0.00006 0.07583 0.07329 1.15814 D33 0.00493 0.00008 0.00000 0.00204 0.00187 0.00680 D34 -3.13595 0.00010 0.00000 0.00257 0.00221 -3.13374 D35 -3.13993 0.00002 0.00000 0.00029 0.00043 -3.13949 D36 0.00238 0.00004 0.00000 0.00082 0.00078 0.00315 D37 -0.02018 0.00002 -0.00004 -0.00727 -0.00730 -0.02748 D38 -2.54119 0.01696 -0.00048 0.31393 0.28688 -2.25431 D39 -2.26967 -0.00283 0.00016 -0.02221 -0.01208 -2.28175 D40 1.49251 0.01411 -0.00028 0.29899 0.28210 1.77461 D41 2.04597 -0.00346 -0.00006 -0.10983 -0.10189 1.94408 D42 -0.47504 0.01348 -0.00050 0.21137 0.19229 -0.28275 D43 -0.00542 -0.00082 0.00008 -0.00699 -0.00546 -0.01088 D44 -2.56099 0.01794 -0.00062 0.31096 0.28215 -2.27884 D45 2.06022 -0.00410 0.00008 -0.10735 -0.09851 1.96171 D46 -0.49535 0.01467 -0.00062 0.21061 0.18910 -0.30625 D47 -2.26011 -0.00354 0.00024 -0.02437 -0.01276 -2.27287 D48 1.46750 0.01522 -0.00046 0.29358 0.27485 1.74236 Item Value Threshold Converged? Maximum Force 0.027817 0.000450 NO RMS Force 0.006719 0.000300 NO Maximum Displacement 0.763184 0.001800 NO RMS Displacement 0.137168 0.001200 NO Predicted change in Energy=-4.240270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.295801 -0.359762 0.077266 2 6 0 -1.898240 -0.380164 0.157257 3 6 0 -1.190670 0.817136 0.090127 4 6 0 -1.875425 2.040783 -0.097366 5 6 0 -3.266759 2.057603 -0.158844 6 6 0 -3.976791 0.853430 -0.075278 7 1 0 -3.851350 -1.295386 0.136450 8 1 0 -1.372597 -1.326995 0.275908 9 1 0 -3.803339 2.998258 -0.275546 10 1 0 -5.064963 0.866529 -0.130836 11 6 0 -1.045681 3.268314 -0.130988 12 6 0 0.288050 0.896429 0.125348 13 16 0 0.654138 2.645262 -0.010995 14 8 0 1.175255 3.479810 1.095554 15 8 0 1.667861 2.684436 -1.083397 16 1 0 -1.185878 3.962781 -0.961950 17 1 0 -1.260179 3.828799 0.804820 18 1 0 0.651882 0.394041 -0.804370 19 1 0 0.805696 0.408857 0.959807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399997 0.000000 3 C 2.411811 1.392368 0.000000 4 C 2.794741 2.434407 1.414692 0.000000 5 C 2.429042 2.813445 2.431233 1.392793 0.000000 6 C 1.399591 2.428210 2.791263 2.413718 1.400415 7 H 1.089739 2.157013 3.397664 3.884453 3.416355 8 H 2.161876 1.089435 2.159841 3.425507 3.902867 9 H 3.414435 3.902621 3.423017 2.159944 1.089205 10 H 2.162644 3.415461 3.880903 3.398991 2.157076 11 C 4.274266 3.757836 2.465398 1.482039 2.529780 12 C 3.797935 2.531910 1.481263 2.457595 3.750435 13 S 4.963867 3.961836 2.599151 2.602219 3.967447 14 O 5.980766 5.022566 3.701123 3.577779 4.829873 15 O 5.937358 4.862928 3.610425 3.733822 5.059466 16 H 4.920988 4.541062 3.316921 2.217444 2.933385 17 H 4.713506 4.306022 3.096083 2.095106 2.844670 18 H 4.114572 2.833239 2.091443 3.098209 4.305798 19 H 4.265199 2.928806 2.215516 3.311979 4.533722 6 7 8 9 10 6 C 0.000000 7 H 2.162863 0.000000 8 H 3.414589 2.482874 0.000000 9 H 2.161129 4.313632 4.992036 0.000000 10 H 1.089668 2.493627 4.313995 2.481311 0.000000 11 C 3.798181 5.363829 4.624858 2.774618 4.682222 12 C 4.269774 4.683889 2.779215 4.617127 5.359223 13 S 4.965914 5.987477 4.468646 4.479252 5.990523 14 O 5.900195 6.999224 5.501704 5.186348 6.875579 15 O 6.019218 6.912938 5.213797 5.539417 7.038684 16 H 4.271235 5.996628 5.435889 2.872727 5.032378 17 H 4.124000 5.780845 5.184072 2.885248 4.911912 18 H 4.708209 4.900858 2.868360 5.187542 5.775743 19 H 4.913372 5.026971 2.868076 5.429023 5.988622 11 12 13 14 15 11 C 0.000000 12 C 2.733200 0.000000 13 S 1.814380 1.791934 0.000000 14 O 2.545916 2.898670 1.480703 0.000000 15 O 2.934503 2.561623 1.476217 2.371309 0.000000 16 H 1.091987 3.571721 2.454756 3.168837 3.129335 17 H 1.111706 3.384891 2.393934 2.477429 3.667199 18 H 3.405379 1.117651 2.386932 3.661366 2.521106 19 H 3.576859 1.096360 2.442731 3.096087 3.177463 16 17 18 19 16 H 0.000000 17 H 1.773400 0.000000 18 H 4.017225 4.247709 0.000000 19 H 4.504430 3.998483 1.770932 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.133069 -0.700398 0.070429 2 6 0 -1.923252 -1.400724 0.147084 3 6 0 -0.721310 -0.700500 0.086175 4 6 0 -0.721666 0.702961 -0.091733 5 6 0 -1.927818 1.396997 -0.149912 6 6 0 -3.135282 0.691863 -0.072608 7 1 0 -4.074618 -1.246351 0.124757 8 1 0 -1.926617 -2.484460 0.258328 9 1 0 -1.937016 2.480664 -0.259223 10 1 0 -4.078640 1.234674 -0.125587 11 6 0 0.601629 1.369726 -0.119215 12 6 0 0.608050 -1.353107 0.118529 13 16 0 1.781146 -0.004380 -0.007197 14 8 0 2.641922 0.462187 1.103596 15 8 0 2.686379 -0.457531 -1.081639 16 1 0 0.819136 2.049968 -0.945289 17 1 0 0.686787 1.957210 0.820731 18 1 0 0.681581 -1.962795 -0.815290 19 1 0 0.820957 -2.036975 0.948589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5778434 0.6649565 0.5803905 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 339.6637644073 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998351 -0.057384 0.000636 -0.000997 Ang= -6.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.793997863228E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002440175 0.002038724 -0.000253716 2 6 -0.001880803 -0.002536011 0.001612142 3 6 -0.002773306 -0.003302149 0.002146258 4 6 -0.006299031 0.000920610 -0.001593627 5 6 -0.003413530 -0.000765747 -0.001776790 6 6 0.000657359 -0.002875534 0.000208396 7 1 -0.000261705 0.000354185 -0.000096743 8 1 0.000177625 0.000295537 0.000251908 9 1 0.000336555 0.000205935 -0.000249819 10 1 0.000119812 -0.000400240 0.000107269 11 6 0.021741128 -0.015713147 -0.000992286 12 6 0.000870802 0.016742230 -0.003625639 13 16 0.042638882 0.032656225 0.006700083 14 8 -0.016815890 -0.028015327 -0.002497067 15 8 -0.032459807 -0.002190409 -0.001178137 16 1 -0.004755935 0.000132314 -0.002868637 17 1 0.000411511 0.008483310 -0.000454743 18 1 0.006952003 -0.003126359 0.002014496 19 1 -0.002805494 -0.002904145 0.002546653 ------------------------------------------------------------------- Cartesian Forces: Max 0.042638882 RMS 0.010579654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023574136 RMS 0.005187784 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.21D-02 DEPred=-4.24D-02 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 9.07D-01 DXNew= 1.8823D+00 2.7221D+00 Trust test= 9.92D-01 RLast= 9.07D-01 DXMaxT set to 1.88D+00 ITU= 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00283 0.00875 0.01214 0.01468 Eigenvalues --- 0.01682 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.03279 0.04921 0.05162 Eigenvalues --- 0.07122 0.08310 0.08394 0.09308 0.10012 Eigenvalues --- 0.10417 0.14272 0.15997 0.16000 0.16000 Eigenvalues --- 0.16004 0.16340 0.22000 0.22240 0.22500 Eigenvalues --- 0.23201 0.24110 0.24618 0.26444 0.27829 Eigenvalues --- 0.28214 0.32527 0.33701 0.33718 0.33725 Eigenvalues --- 0.33726 0.36906 0.37159 0.37230 0.37252 Eigenvalues --- 0.40373 0.42264 0.45211 0.46320 0.46392 Eigenvalues --- 0.46475 RFO step: Lambda=-1.80700173D-02 EMin= 2.32777701D-03 Quartic linear search produced a step of 0.44086. Iteration 1 RMS(Cart)= 0.08945526 RMS(Int)= 0.01420952 Iteration 2 RMS(Cart)= 0.01396087 RMS(Int)= 0.00840063 Iteration 3 RMS(Cart)= 0.00036228 RMS(Int)= 0.00839735 Iteration 4 RMS(Cart)= 0.00000929 RMS(Int)= 0.00839735 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00839735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64561 0.00172 0.00134 0.00735 0.00874 2.65435 R2 2.64484 -0.00218 -0.00064 -0.00836 -0.00887 2.63597 R3 2.05931 -0.00018 0.00082 -0.00181 -0.00099 2.05832 R4 2.63119 0.00334 0.00098 0.00588 0.00679 2.63799 R5 2.05873 -0.00014 0.00209 -0.00296 -0.00087 2.05787 R6 2.67338 0.00168 -0.00130 0.02622 0.02943 2.70281 R7 2.79918 0.00754 0.01467 0.02764 0.04455 2.84373 R8 2.63200 0.00336 0.00140 0.00478 0.00613 2.63813 R9 2.80065 0.00611 0.01302 0.02441 0.04004 2.84069 R10 2.64640 0.00128 0.00161 0.00586 0.00754 2.65394 R11 2.05830 0.00004 0.00203 -0.00235 -0.00032 2.05798 R12 2.05917 -0.00013 0.00080 -0.00170 -0.00090 2.05827 R13 3.42868 -0.01114 -0.02276 -0.10950 -0.13606 3.29262 R14 2.06356 0.00288 -0.00821 0.02127 0.01306 2.07661 R15 2.10082 0.00381 0.00052 0.03018 0.03070 2.13152 R16 3.38626 -0.00564 -0.04494 -0.01777 -0.06687 3.31940 R17 2.11205 0.00199 0.00405 0.01567 0.01972 2.13177 R18 2.07182 0.00191 -0.00510 0.00983 0.00473 2.07655 R19 2.79812 -0.02357 -0.01159 -0.11227 -0.12386 2.67426 R20 2.78965 -0.02149 -0.00017 -0.09671 -0.09689 2.69276 A1 2.09969 0.00077 -0.00164 0.00570 0.00440 2.10409 A2 2.08667 0.00004 -0.00042 0.00169 0.00110 2.08777 A3 2.09682 -0.00081 0.00206 -0.00739 -0.00550 2.09132 A4 2.08519 -0.00009 0.00280 -0.00155 0.00140 2.08659 A5 2.09502 0.00036 -0.00326 0.00443 0.00110 2.09611 A6 2.10297 -0.00027 0.00046 -0.00286 -0.00248 2.10048 A7 2.09924 -0.00087 -0.00089 -0.00564 -0.00706 2.09219 A8 2.15578 0.00386 -0.01369 0.03973 0.02529 2.18108 A9 2.02645 -0.00305 0.01414 -0.03365 -0.01826 2.00819 A10 2.09419 -0.00022 -0.00200 0.00182 -0.00088 2.09331 A11 2.03581 -0.00416 0.01687 -0.04598 -0.02747 2.00834 A12 2.15110 0.00434 -0.01540 0.04505 0.02870 2.17980 A13 2.08687 -0.00022 0.00309 -0.00383 -0.00056 2.08631 A14 2.10282 -0.00030 0.00071 -0.00254 -0.00193 2.10089 A15 2.09349 0.00052 -0.00380 0.00639 0.00250 2.09599 A16 2.10036 0.00065 -0.00155 0.00451 0.00331 2.10368 A17 2.09656 -0.00074 0.00207 -0.00676 -0.00487 2.09169 A18 2.08626 0.00010 -0.00052 0.00225 0.00155 2.08781 A19 1.81171 0.00418 -0.04895 0.06674 0.00933 1.82104 A20 2.06251 -0.00197 0.01840 -0.03111 -0.01689 2.04562 A21 1.86551 -0.00033 -0.01429 0.02697 0.01867 1.88419 A22 1.97034 0.00015 0.02149 0.02023 0.04689 2.01722 A23 1.87362 0.00003 -0.00169 0.04154 0.03724 1.91086 A24 1.87042 -0.00189 0.02423 -0.11254 -0.09002 1.78040 A25 1.82800 0.00174 -0.04244 0.03640 -0.01474 1.81326 A26 1.85577 0.00031 -0.01701 0.05014 0.04044 1.89621 A27 2.05514 -0.00099 0.01594 -0.01419 -0.00114 2.05400 A28 1.88483 0.00085 0.00106 0.02799 0.02711 1.91194 A29 1.97738 0.00022 0.02096 -0.00148 0.02473 2.00211 A30 1.85410 -0.00196 0.02133 -0.09042 -0.07030 1.78380 A31 1.72012 0.00117 0.05968 -0.02380 0.04982 1.76994 A32 1.75748 0.00379 0.05139 0.07492 0.14906 1.90654 A33 1.79411 0.00088 0.06252 0.00503 0.09228 1.88639 A34 1.86111 0.01233 0.04541 0.08041 0.13272 1.99383 A35 3.61859 0.01612 0.09680 0.15533 0.28178 3.90037 A36 3.65522 0.01321 0.10793 0.08544 0.22500 3.88022 A37 3.96594 0.00503 0.12674 0.02320 0.11958 4.08552 A38 3.97461 0.00523 0.11697 0.04238 0.13291 4.10752 D1 0.00521 0.00012 0.00095 0.00010 0.00087 0.00607 D2 -3.14151 0.00041 0.00005 0.00619 0.00627 -3.13525 D3 -3.13438 -0.00012 0.00104 -0.00500 -0.00426 -3.13864 D4 0.00208 0.00017 0.00014 0.00109 0.00114 0.00322 D5 0.00787 -0.00028 0.00103 -0.00885 -0.00816 -0.00028 D6 -3.13478 -0.00007 0.00088 -0.00424 -0.00362 -3.13840 D7 -3.13573 -0.00003 0.00093 -0.00371 -0.00301 -3.13875 D8 0.00480 0.00017 0.00078 0.00090 0.00152 0.00632 D9 -0.03268 0.00027 -0.00475 0.01873 0.01509 -0.01759 D10 -3.10903 0.00135 0.00531 0.01177 0.01629 -3.09274 D11 3.11407 -0.00002 -0.00384 0.01259 0.00966 3.12373 D12 0.03771 0.00106 0.00622 0.00563 0.01086 0.04858 D13 0.04749 -0.00052 0.00655 -0.02873 -0.02383 0.02366 D14 3.12185 -0.00097 -0.00387 -0.01268 -0.01687 3.10497 D15 3.12852 -0.00128 -0.00341 -0.01967 -0.02336 3.10516 D16 -0.08031 -0.00173 -0.01383 -0.00362 -0.01641 -0.09671 D17 3.13020 0.00093 -0.00120 0.02249 0.02148 -3.13151 D18 1.13708 -0.00092 0.02754 -0.04602 -0.01982 1.11727 D19 -0.93810 0.00200 0.00292 0.04137 0.04120 -0.89690 D20 0.05134 0.00191 0.00877 0.01496 0.02234 0.07368 D21 -1.94177 0.00006 0.03750 -0.05354 -0.01896 -1.96073 D22 2.26623 0.00297 0.01288 0.03385 0.04206 2.30828 D23 -0.03414 0.00033 -0.00459 0.01969 0.01631 -0.01783 D24 3.11218 0.00003 -0.00395 0.01405 0.01113 3.12331 D25 -3.10386 0.00117 0.00567 0.00632 0.01102 -3.09284 D26 0.04245 0.00087 0.00631 0.00068 0.00584 0.04829 D27 0.06360 0.00105 0.00912 -0.00424 0.00347 0.06707 D28 2.26049 0.00340 0.01024 0.05713 0.06209 2.32258 D29 -1.91381 -0.00068 0.04268 -0.09055 -0.05079 -1.96460 D30 3.13555 0.00037 -0.00125 0.01040 0.00942 -3.13821 D31 -0.95074 0.00273 -0.00013 0.07176 0.06803 -0.88271 D32 1.15814 -0.00136 0.03231 -0.07591 -0.04484 1.11330 D33 0.00680 0.00004 0.00082 -0.00110 -0.00050 0.00630 D34 -3.13374 -0.00016 0.00097 -0.00568 -0.00502 -3.13877 D35 -3.13949 0.00034 0.00019 0.00448 0.00465 -3.13484 D36 0.00315 0.00014 0.00034 -0.00010 0.00013 0.00328 D37 -0.02748 0.00004 -0.00322 0.01074 0.00848 -0.01901 D38 -2.25431 0.00994 0.12647 0.07663 0.18049 -2.07382 D39 -2.28175 -0.00067 -0.00532 -0.01280 -0.00973 -2.29147 D40 1.77461 0.00922 0.12437 0.05309 0.16229 1.93690 D41 1.94408 0.00154 -0.04492 0.08716 0.04995 1.99403 D42 -0.28275 0.01144 0.08477 0.15305 0.22196 -0.06079 D43 -0.01088 -0.00108 -0.00241 -0.01541 -0.01780 -0.02868 D44 -2.27884 0.01100 0.12439 0.09524 0.19829 -2.08055 D45 1.96171 0.00044 -0.04343 0.07021 0.03298 1.99469 D46 -0.30625 0.01251 0.08337 0.18086 0.24907 -0.05718 D47 -2.27287 -0.00130 -0.00562 -0.02429 -0.02201 -2.29488 D48 1.74236 0.01078 0.12117 0.08636 0.19408 1.93643 Item Value Threshold Converged? Maximum Force 0.023574 0.000450 NO RMS Force 0.005188 0.000300 NO Maximum Displacement 0.610939 0.001800 NO RMS Displacement 0.097080 0.001200 NO Predicted change in Energy=-2.739194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.299787 -0.353387 0.096066 2 6 0 -1.898914 -0.379914 0.195160 3 6 0 -1.179619 0.813105 0.105542 4 6 0 -1.870463 2.047205 -0.107513 5 6 0 -3.263581 2.059357 -0.196939 6 6 0 -3.974265 0.852098 -0.097884 7 1 0 -3.862315 -1.283273 0.168607 8 1 0 -1.379549 -1.325937 0.340649 9 1 0 -3.797873 2.997160 -0.342055 10 1 0 -5.061032 0.859633 -0.170113 11 6 0 -0.996160 3.269656 -0.137414 12 6 0 0.321152 0.919615 0.135229 13 16 0 0.624205 2.644809 0.003571 14 8 0 1.220487 3.156515 1.180550 15 8 0 1.381424 2.871635 -1.182027 16 1 0 -1.159531 3.984257 -0.956090 17 1 0 -1.239223 3.893299 0.770474 18 1 0 0.738086 0.392940 -0.771057 19 1 0 0.852166 0.421390 0.958209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404624 0.000000 3 C 2.419898 1.395962 0.000000 4 C 2.801295 2.446084 1.430265 0.000000 5 C 2.430740 2.822428 2.446944 1.396039 0.000000 6 C 1.394896 2.431216 2.802312 2.419578 1.404406 7 H 1.089214 2.161413 3.405237 3.890476 3.415448 8 H 2.166330 1.088975 2.161192 3.438013 3.911367 9 H 3.415583 3.911429 3.438850 2.161559 1.089037 10 H 2.155053 3.415976 3.891467 3.404993 2.161223 11 C 4.299728 3.774246 2.475344 1.503226 2.570908 12 C 3.838394 2.573142 1.504839 2.476602 3.776196 13 S 4.939175 3.943575 2.572803 2.567652 3.936730 14 O 5.824809 4.817467 3.522460 3.527555 4.817479 15 O 5.826494 4.819734 3.529068 3.522646 4.817289 16 H 4.950039 4.573625 3.344199 2.231071 2.951030 17 H 4.768133 4.361941 3.151711 2.139484 2.897803 18 H 4.196823 2.912842 2.150013 3.159336 4.372631 19 H 4.310717 2.965261 2.237998 3.345406 4.577846 6 7 8 9 10 6 C 0.000000 7 H 2.154847 0.000000 8 H 3.415948 2.489085 0.000000 9 H 2.166108 4.311269 5.000355 0.000000 10 H 1.089191 2.478650 4.311718 2.488806 0.000000 11 C 3.836048 5.388661 4.636272 2.822363 4.725724 12 C 4.302268 4.728131 2.824374 4.637926 5.391172 13 S 4.936602 5.965394 4.460435 4.449538 5.961455 14 O 5.824962 6.824267 5.249572 5.246681 6.823302 15 O 5.825574 6.825268 5.249870 5.248470 6.824761 16 H 4.297635 6.026347 5.470658 2.883097 5.059916 17 H 4.181316 5.834360 5.238785 2.930440 4.969312 18 H 4.782284 4.985614 2.945303 5.247945 5.848821 19 H 4.959363 5.075005 2.900877 5.472489 6.035817 11 12 13 14 15 11 C 0.000000 12 C 2.707829 0.000000 13 S 1.742382 1.756550 0.000000 14 O 2.581347 2.627779 1.415159 0.000000 15 O 2.627269 2.582581 1.424947 2.385126 0.000000 16 H 1.098896 3.574273 2.428330 3.303766 2.783061 17 H 1.127950 3.417763 2.370492 2.600228 3.424011 18 H 3.418276 1.128084 2.384100 3.417430 2.593590 19 H 3.567817 1.098863 2.430409 2.768755 3.296123 16 17 18 19 16 H 0.000000 17 H 1.730794 0.000000 18 H 4.066048 4.305645 0.000000 19 H 4.517243 4.057500 1.733258 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113588 -0.696057 0.020485 2 6 0 -1.904670 -1.410963 0.040367 3 6 0 -0.693785 -0.716494 0.026894 4 6 0 -0.692788 0.712687 -0.028752 5 6 0 -1.901970 1.410296 -0.040827 6 6 0 -3.112307 0.698256 -0.019811 7 1 0 -4.059039 -1.236735 0.033761 8 1 0 -1.914349 -2.499597 0.065854 9 1 0 -1.909331 2.499019 -0.065923 10 1 0 -4.056538 1.241044 -0.031871 11 6 0 0.667714 1.350729 0.011541 12 6 0 0.667313 -1.356971 -0.014845 13 16 0 1.775434 0.005818 0.003642 14 8 0 2.546222 0.029649 1.190230 15 8 0 2.546421 -0.034772 -1.194026 16 1 0 0.874464 2.139996 -0.724588 17 1 0 0.761072 1.909310 0.987011 18 1 0 0.773038 -1.916187 -0.988844 19 1 0 0.887063 -2.137850 0.726396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5711561 0.6816654 0.6010709 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6572485099 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997500 -0.070658 -0.000958 0.000469 Ang= -8.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.942609347221E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001622053 0.000845353 -0.000106467 2 6 0.002135008 0.004209703 0.000398593 3 6 0.002180100 0.000957511 -0.001103313 4 6 0.001177951 -0.000952225 0.000773202 5 6 0.004760796 -0.000241452 -0.000401762 6 6 0.001552057 0.000810739 0.000158083 7 1 0.000280265 -0.000314178 0.000142902 8 1 -0.000024100 0.000469602 0.000223756 9 1 0.000407160 -0.000322336 -0.000253537 10 1 -0.000113504 0.000375356 -0.000159340 11 6 -0.019301237 -0.003478824 0.015363572 12 6 -0.013718533 -0.008767779 -0.013935834 13 16 0.010864184 -0.002319712 -0.008783767 14 8 0.008806614 0.009848406 0.036993485 15 8 0.007960036 0.002404700 -0.029299542 16 1 -0.002070329 -0.003577577 -0.005101571 17 1 -0.000626184 0.000382145 -0.004187823 18 1 -0.001003269 0.000133565 0.004830342 19 1 -0.004889070 -0.000462998 0.004449023 ------------------------------------------------------------------- Cartesian Forces: Max 0.036993485 RMS 0.008317374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038039024 RMS 0.005815225 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.49D-02 DEPred=-2.74D-02 R= 5.43D-01 TightC=F SS= 1.41D+00 RLast= 7.51D-01 DXNew= 3.1656D+00 2.2516D+00 Trust test= 5.43D-01 RLast= 7.51D-01 DXMaxT set to 2.25D+00 ITU= 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00295 0.00883 0.01204 0.01479 Eigenvalues --- 0.02154 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02499 0.04356 0.04761 0.05072 Eigenvalues --- 0.06932 0.08174 0.08487 0.08851 0.10024 Eigenvalues --- 0.10405 0.13748 0.14896 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.22000 0.22224 0.22551 Eigenvalues --- 0.23601 0.24167 0.24605 0.26790 0.27786 Eigenvalues --- 0.29437 0.33662 0.33714 0.33724 0.33726 Eigenvalues --- 0.36298 0.37149 0.37224 0.37230 0.40257 Eigenvalues --- 0.42288 0.42949 0.45186 0.46372 0.46470 Eigenvalues --- 0.47843 RFO step: Lambda=-1.20171121D-02 EMin= 2.32836862D-03 Quartic linear search produced a step of -0.15450. Iteration 1 RMS(Cart)= 0.03455671 RMS(Int)= 0.00158833 Iteration 2 RMS(Cart)= 0.00159728 RMS(Int)= 0.00077741 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00077741 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65435 -0.00239 -0.00135 -0.00317 -0.00455 2.64981 R2 2.63597 -0.00094 0.00137 0.00022 0.00155 2.63752 R3 2.05832 0.00013 0.00015 0.00042 0.00057 2.05889 R4 2.63799 -0.00603 -0.00105 -0.00778 -0.00881 2.62917 R5 2.05787 -0.00039 0.00013 -0.00017 -0.00003 2.05783 R6 2.70281 -0.00692 -0.00455 -0.01998 -0.02478 2.67803 R7 2.84373 -0.00974 -0.00688 -0.02361 -0.03075 2.81298 R8 2.63813 -0.00605 -0.00095 -0.00777 -0.00869 2.62944 R9 2.84069 -0.00766 -0.00619 -0.02072 -0.02700 2.81368 R10 2.65394 -0.00220 -0.00117 -0.00287 -0.00405 2.64989 R11 2.05798 -0.00044 0.00005 -0.00026 -0.00021 2.05777 R12 2.05827 0.00013 0.00014 0.00042 0.00056 2.05884 R13 3.29262 0.01612 0.02102 0.05209 0.07344 3.36606 R14 2.07661 0.00178 -0.00202 -0.00150 -0.00352 2.07310 R15 2.13152 -0.00302 -0.00474 -0.00613 -0.01087 2.12065 R16 3.31940 0.01094 0.01033 0.01003 0.02057 3.33997 R17 2.13177 -0.00431 -0.00305 -0.00578 -0.00883 2.12294 R18 2.07655 0.00118 -0.00073 0.00062 -0.00011 2.07644 R19 2.67426 0.03804 0.01914 0.07133 0.09046 2.76473 R20 2.69276 0.02899 0.01497 0.04100 0.05597 2.74873 A1 2.10409 -0.00098 -0.00068 -0.00242 -0.00318 2.10091 A2 2.08777 0.00006 -0.00017 -0.00070 -0.00083 2.08694 A3 2.09132 0.00092 0.00085 0.00310 0.00399 2.09531 A4 2.08659 -0.00015 -0.00022 -0.00081 -0.00104 2.08554 A5 2.09611 0.00029 -0.00017 0.00090 0.00074 2.09685 A6 2.10048 -0.00014 0.00038 -0.00009 0.00030 2.10078 A7 2.09219 0.00114 0.00109 0.00374 0.00473 2.09691 A8 2.18108 -0.00345 -0.00391 -0.01258 -0.01665 2.16443 A9 2.00819 0.00230 0.00282 0.00979 0.01275 2.02094 A10 2.09331 0.00117 0.00014 0.00295 0.00292 2.09623 A11 2.00834 0.00188 0.00424 0.01005 0.01453 2.02287 A12 2.17980 -0.00306 -0.00443 -0.01192 -0.01658 2.16321 A13 2.08631 -0.00023 0.00009 -0.00062 -0.00054 2.08577 A14 2.10089 -0.00009 0.00030 -0.00025 0.00005 2.10094 A15 2.09599 0.00032 -0.00039 0.00087 0.00048 2.09647 A16 2.10368 -0.00095 -0.00051 -0.00217 -0.00275 2.10092 A17 2.09169 0.00088 0.00075 0.00287 0.00366 2.09535 A18 2.08781 0.00007 -0.00024 -0.00071 -0.00092 2.08689 A19 1.82104 0.00280 -0.00144 -0.00741 -0.00908 1.81196 A20 2.04562 -0.00389 0.00261 -0.05563 -0.05380 1.99182 A21 1.88419 -0.00066 -0.00289 0.02330 0.01994 1.90412 A22 2.01722 -0.00064 -0.00724 -0.01657 -0.02644 1.99078 A23 1.91086 0.00156 -0.00575 0.02535 0.01976 1.93062 A24 1.78040 0.00097 0.01391 0.04019 0.05496 1.83535 A25 1.81326 0.00456 0.00228 0.00413 0.00642 1.81968 A26 1.89621 -0.00158 -0.00625 0.01197 0.00505 1.90127 A27 2.05400 -0.00481 0.00018 -0.06146 -0.06151 1.99248 A28 1.91194 0.00082 -0.00419 0.02725 0.02283 1.93476 A29 2.00211 -0.00044 -0.00382 -0.00778 -0.01311 1.98900 A30 1.78380 0.00139 0.01086 0.03273 0.04381 1.82762 A31 1.76994 -0.01163 -0.00770 -0.01685 -0.02464 1.74530 A32 1.90654 -0.00321 -0.02303 0.01787 -0.00607 1.90047 A33 1.88639 -0.00164 -0.01426 0.04315 0.02641 1.91281 A34 1.99383 0.00672 -0.02051 0.10276 0.08155 2.07538 A35 3.90037 0.00351 -0.04354 0.12063 0.07548 3.97584 A36 3.88022 0.00508 -0.03476 0.14591 0.10796 3.98818 A37 4.08552 -0.00742 -0.01848 0.03199 0.01648 4.10200 A38 4.10752 -0.00883 -0.02054 -0.01367 -0.03343 4.07410 D1 0.00607 0.00001 -0.00013 -0.00099 -0.00109 0.00499 D2 -3.13525 0.00024 -0.00097 0.00441 0.00345 -3.13179 D3 -3.13864 -0.00015 0.00066 -0.00583 -0.00510 3.13944 D4 0.00322 0.00008 -0.00018 -0.00043 -0.00056 0.00266 D5 -0.00028 -0.00033 0.00126 -0.01116 -0.00983 -0.01011 D6 -3.13840 -0.00021 0.00056 -0.00725 -0.00661 3.13817 D7 -3.13875 -0.00017 0.00047 -0.00631 -0.00579 3.13865 D8 0.00632 -0.00005 -0.00024 -0.00240 -0.00257 0.00376 D9 -0.01759 0.00063 -0.00233 0.02570 0.02331 0.00571 D10 -3.09274 0.00065 -0.00252 0.00700 0.00456 -3.08818 D11 3.12373 0.00040 -0.00149 0.02028 0.01875 -3.14070 D12 0.04858 0.00042 -0.00168 0.00159 0.00001 0.04859 D13 0.02366 -0.00095 0.00368 -0.03886 -0.03511 -0.01145 D14 3.10497 -0.00107 0.00261 -0.02049 -0.01779 3.08718 D15 3.10516 -0.00118 0.00361 -0.02276 -0.01892 3.08624 D16 -0.09671 -0.00130 0.00253 -0.00439 -0.00161 -0.09832 D17 -3.13151 0.00071 -0.00332 0.01998 0.01626 -3.11524 D18 1.11727 -0.00181 0.00306 -0.01863 -0.01565 1.10161 D19 -0.89690 0.00056 -0.00636 -0.03143 -0.03704 -0.93395 D20 0.07368 0.00076 -0.00345 0.00224 -0.00152 0.07216 D21 -1.96073 -0.00177 0.00293 -0.03637 -0.03344 -1.99417 D22 2.30828 0.00061 -0.00650 -0.04917 -0.05483 2.25345 D23 -0.01783 0.00066 -0.00252 0.02684 0.02417 0.00635 D24 3.12331 0.00045 -0.00172 0.02127 0.01942 -3.14045 D25 -3.09284 0.00059 -0.00170 0.00567 0.00419 -3.08865 D26 0.04829 0.00037 -0.00090 0.00010 -0.00056 0.04773 D27 0.06707 0.00109 -0.00054 0.00310 0.00243 0.06950 D28 2.32258 -0.00024 -0.00959 -0.06746 -0.07552 2.24706 D29 -1.96460 -0.00177 0.00785 -0.03263 -0.02472 -1.98932 D30 -3.13821 0.00114 -0.00146 0.02315 0.02131 -3.11690 D31 -0.88271 -0.00019 -0.01051 -0.04741 -0.05664 -0.93935 D32 1.11330 -0.00172 0.00693 -0.01258 -0.00584 1.10746 D33 0.00630 -0.00002 0.00008 -0.00211 -0.00195 0.00435 D34 -3.13877 -0.00014 0.00078 -0.00600 -0.00514 3.13928 D35 -3.13484 0.00019 -0.00072 0.00345 0.00279 -3.13205 D36 0.00328 0.00007 -0.00002 -0.00045 -0.00040 0.00288 D37 -0.01901 -0.00059 -0.00131 -0.00157 -0.00294 -0.02195 D38 -2.07382 0.00191 -0.02789 0.07998 0.05461 -2.01921 D39 -2.29147 0.00270 0.00150 0.09104 0.09130 -2.20017 D40 1.93690 0.00520 -0.02507 0.17260 0.14885 2.08575 D41 1.99403 0.00079 -0.00772 0.03290 0.02441 2.01844 D42 -0.06079 0.00328 -0.03429 0.11446 0.08197 0.02118 D43 -0.02868 0.00004 0.00275 0.00010 0.00309 -0.02559 D44 -2.08055 0.00205 -0.03064 0.09576 0.06634 -2.01421 D45 1.99469 0.00093 -0.00509 0.02822 0.02299 2.01768 D46 -0.05718 0.00294 -0.03848 0.12388 0.08624 0.02906 D47 -2.29488 0.00296 0.00340 0.08265 0.08578 -2.20910 D48 1.93643 0.00497 -0.02999 0.17831 0.14903 2.08547 Item Value Threshold Converged? Maximum Force 0.038039 0.000450 NO RMS Force 0.005815 0.000300 NO Maximum Displacement 0.144600 0.001800 NO RMS Displacement 0.034922 0.001200 NO Predicted change in Energy=-7.516568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.283319 -0.345763 0.099768 2 6 0 -1.884496 -0.366700 0.195017 3 6 0 -1.173189 0.824779 0.094361 4 6 0 -1.859950 2.049707 -0.095973 5 6 0 -3.247682 2.063499 -0.196542 6 6 0 -3.959089 0.858923 -0.100463 7 1 0 -3.841509 -1.278284 0.176388 8 1 0 -1.360512 -1.309902 0.342124 9 1 0 -3.779769 3.002078 -0.343882 10 1 0 -5.045850 0.868769 -0.176891 11 6 0 -1.012541 3.273763 -0.118725 12 6 0 0.312682 0.911812 0.115466 13 16 0 0.649050 2.643147 0.000714 14 8 0 1.241044 3.103116 1.257069 15 8 0 1.341531 2.923903 -1.247245 16 1 0 -1.183775 3.921534 -0.987378 17 1 0 -1.259566 3.907985 0.773502 18 1 0 0.722579 0.364830 -0.776080 19 1 0 0.779570 0.422965 0.981735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402218 0.000000 3 C 2.413057 1.391298 0.000000 4 C 2.793308 2.433989 1.417151 0.000000 5 C 2.427676 2.813799 2.433634 1.391439 0.000000 6 C 1.395717 2.427632 2.792913 2.413373 1.402261 7 H 1.089515 2.158989 3.398461 3.882819 3.414561 8 H 2.164599 1.088958 2.157160 3.424667 3.902744 9 H 3.413403 3.902709 3.424463 2.157353 1.088924 10 H 2.158273 3.414507 3.882398 3.398693 2.158975 11 C 4.278451 3.756556 2.463481 1.488937 2.542961 12 C 3.809588 2.543327 1.488567 2.461675 3.754986 13 S 4.940336 3.939009 2.576002 2.580039 3.944543 14 O 5.805512 4.789215 3.517276 3.543523 4.831402 15 O 5.821889 4.828606 3.539781 3.512709 4.785932 16 H 4.878503 4.503112 3.280269 2.180722 2.887460 17 H 4.758557 4.358683 3.158299 2.137673 2.880229 18 H 4.161642 2.876630 2.136154 3.157659 4.357098 19 H 4.227987 2.887861 2.182236 3.282501 4.505379 6 7 8 9 10 6 C 0.000000 7 H 2.158270 0.000000 8 H 3.413545 2.486728 0.000000 9 H 2.164375 4.312307 4.991651 0.000000 10 H 1.089489 2.486982 4.312505 2.486332 0.000000 11 C 3.809716 5.367615 4.619898 2.789635 4.696271 12 C 4.277552 4.696545 2.790513 4.618265 5.366674 13 S 4.942533 5.964361 4.447640 4.456682 5.967566 14 O 5.824146 6.796829 5.203840 5.270846 6.824483 15 O 5.803087 6.822684 5.268039 5.200951 6.794694 16 H 4.227123 5.954495 5.400623 2.828193 4.989176 17 H 4.165095 5.824120 5.236662 2.901834 4.947325 18 H 4.755902 4.943472 2.897304 5.235743 5.821318 19 H 4.880174 4.989710 2.826992 5.403393 5.956229 11 12 13 14 15 11 C 0.000000 12 C 2.718432 0.000000 13 S 1.781243 1.767437 0.000000 14 O 2.645859 2.639494 1.463030 0.000000 15 O 2.633935 2.638944 1.454564 2.512728 0.000000 16 H 1.097035 3.537524 2.443327 3.403982 2.727631 17 H 1.122198 3.447032 2.416574 2.671086 3.437665 18 H 3.450311 1.123414 2.408224 3.449741 2.674688 19 H 3.542559 1.098807 2.430770 2.733492 3.396887 16 17 18 19 16 H 0.000000 17 H 1.762562 0.000000 18 H 4.040913 4.345578 0.000000 19 H 4.469017 4.043117 1.759699 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.101134 -0.698741 0.013384 2 6 0 -1.890886 -1.406902 0.018174 3 6 0 -0.688109 -0.707716 0.004964 4 6 0 -0.688802 0.709392 -0.006181 5 6 0 -1.892868 1.406666 -0.017728 6 6 0 -3.102138 0.696772 -0.010492 7 1 0 -4.043791 -1.244975 0.021674 8 1 0 -1.894563 -2.495814 0.027602 9 1 0 -1.898522 2.495533 -0.027389 10 1 0 -4.045532 1.241701 -0.017328 11 6 0 0.648698 1.360951 0.052967 12 6 0 0.650794 -1.355241 -0.057354 13 16 0 1.790270 -0.005302 -0.001734 14 8 0 2.532484 -0.053076 1.258143 15 8 0 2.530696 0.059932 -1.252042 16 1 0 0.815215 2.114479 -0.726747 17 1 0 0.743791 1.916719 1.023228 18 1 0 0.740433 -1.914531 -1.027518 19 1 0 0.819885 -2.114219 0.719007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5101883 0.6814041 0.6047310 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1823853130 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.014486 -0.000080 -0.000128 Ang= -1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.999702747197E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375429 -0.000054732 -0.000314189 2 6 -0.001127474 -0.002293162 0.000105010 3 6 -0.000914592 -0.002774473 -0.000541092 4 6 -0.002906908 0.001644096 0.000557302 5 6 -0.002564441 0.000027439 -0.000032414 6 6 -0.000175415 -0.000280327 0.000276059 7 1 -0.000012405 0.000072146 0.000183621 8 1 -0.000100261 0.000019204 0.000140889 9 1 0.000005565 -0.000032707 -0.000140837 10 1 0.000028494 -0.000056732 -0.000167801 11 6 0.002320146 -0.004738021 0.012236110 12 6 -0.001155003 -0.000656730 -0.011428351 13 16 0.013453450 0.015422202 0.005049083 14 8 -0.005646450 -0.004598775 -0.012380420 15 8 -0.002457304 -0.002690451 0.006596187 16 1 -0.000381574 0.001163794 -0.003504071 17 1 0.000874819 0.000613589 -0.004615576 18 1 0.000849291 0.000385155 0.004419609 19 1 0.000285490 -0.001171517 0.003560880 ------------------------------------------------------------------- Cartesian Forces: Max 0.015422202 RMS 0.004436833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014362087 RMS 0.002155538 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -5.71D-03 DEPred=-7.52D-03 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 3.7867D+00 1.2162D+00 Trust test= 7.60D-01 RLast= 4.05D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00306 0.00888 0.01205 0.01492 Eigenvalues --- 0.02154 0.02155 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02977 0.04449 0.05024 0.05268 Eigenvalues --- 0.06883 0.08001 0.08492 0.08644 0.09522 Eigenvalues --- 0.10120 0.12623 0.14594 0.15997 0.16000 Eigenvalues --- 0.16000 0.16003 0.22000 0.22180 0.22548 Eigenvalues --- 0.23894 0.24626 0.24689 0.26771 0.27808 Eigenvalues --- 0.29747 0.33663 0.33715 0.33724 0.33726 Eigenvalues --- 0.36188 0.36812 0.37178 0.37230 0.40252 Eigenvalues --- 0.42266 0.44685 0.45379 0.46380 0.46471 Eigenvalues --- 0.54968 RFO step: Lambda=-2.99908281D-03 EMin= 2.32903830D-03 Quartic linear search produced a step of -0.09581. Iteration 1 RMS(Cart)= 0.03095261 RMS(Int)= 0.00081811 Iteration 2 RMS(Cart)= 0.00079916 RMS(Int)= 0.00040755 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00040755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64981 0.00058 0.00044 0.00062 0.00105 2.65086 R2 2.63752 0.00041 -0.00015 -0.00059 -0.00076 2.63677 R3 2.05889 -0.00004 -0.00005 -0.00047 -0.00052 2.05836 R4 2.62917 0.00254 0.00084 0.00143 0.00228 2.63145 R5 2.05783 -0.00005 0.00000 -0.00134 -0.00134 2.05650 R6 2.67803 0.00151 0.00237 0.00237 0.00453 2.68256 R7 2.81298 0.00367 0.00295 -0.00026 0.00252 2.81550 R8 2.62944 0.00251 0.00083 0.00100 0.00184 2.63128 R9 2.81368 0.00316 0.00259 -0.00022 0.00237 2.81605 R10 2.64989 0.00060 0.00039 0.00059 0.00097 2.65086 R11 2.05777 -0.00001 0.00002 -0.00126 -0.00124 2.05652 R12 2.05884 -0.00002 -0.00005 -0.00041 -0.00046 2.05838 R13 3.36606 0.00023 -0.00704 0.02093 0.01411 3.38017 R14 2.07310 0.00352 0.00034 0.01461 0.01495 2.08804 R15 2.12065 -0.00352 0.00104 -0.00612 -0.00508 2.11557 R16 3.33997 0.00496 -0.00197 0.04135 0.03948 3.37945 R17 2.12294 -0.00339 0.00085 -0.00946 -0.00862 2.11433 R18 2.07644 0.00345 0.00001 0.01155 0.01156 2.08801 R19 2.76473 -0.01436 -0.00867 -0.02608 -0.03475 2.72998 R20 2.74873 -0.00735 -0.00536 -0.00413 -0.00949 2.73923 A1 2.10091 0.00045 0.00030 0.00146 0.00173 2.10264 A2 2.08694 -0.00020 0.00008 -0.00067 -0.00058 2.08636 A3 2.09531 -0.00025 -0.00038 -0.00076 -0.00113 2.09418 A4 2.08554 -0.00031 0.00010 -0.00197 -0.00188 2.08366 A5 2.09685 0.00007 -0.00007 0.00132 0.00125 2.09810 A6 2.10078 0.00024 -0.00003 0.00067 0.00064 2.10142 A7 2.09691 -0.00012 -0.00045 0.00009 -0.00036 2.09656 A8 2.16443 0.00190 0.00160 0.01118 0.01272 2.17715 A9 2.02094 -0.00177 -0.00122 -0.00992 -0.01154 2.00940 A10 2.09623 -0.00027 -0.00028 0.00115 0.00083 2.09706 A11 2.02287 -0.00173 -0.00139 -0.01330 -0.01491 2.00797 A12 2.16321 0.00202 0.00159 0.01334 0.01483 2.17804 A13 2.08577 -0.00024 0.00005 -0.00234 -0.00228 2.08349 A14 2.10094 0.00013 0.00000 0.00042 0.00040 2.10134 A15 2.09647 0.00011 -0.00005 0.00194 0.00189 2.09835 A16 2.10092 0.00049 0.00026 0.00143 0.00167 2.10259 A17 2.09535 -0.00028 -0.00035 -0.00086 -0.00120 2.09415 A18 2.08689 -0.00021 0.00009 -0.00055 -0.00045 2.08644 A19 1.81196 0.00435 0.00087 0.04164 0.04235 1.85431 A20 1.99182 -0.00207 0.00515 -0.04033 -0.03489 1.95692 A21 1.90412 0.00040 -0.00191 0.02901 0.02584 1.92996 A22 1.99078 -0.00180 0.00253 -0.02357 -0.02033 1.97045 A23 1.93062 -0.00065 -0.00189 0.01857 0.01487 1.94550 A24 1.83535 -0.00023 -0.00527 -0.02146 -0.02651 1.80885 A25 1.81968 0.00303 -0.00061 0.03549 0.03446 1.85414 A26 1.90127 0.00070 -0.00048 0.03008 0.02881 1.93008 A27 1.99248 -0.00212 0.00589 -0.04070 -0.03458 1.95790 A28 1.93476 -0.00037 -0.00219 0.01483 0.01111 1.94587 A29 1.98900 -0.00095 0.00126 -0.01987 -0.01795 1.97105 A30 1.82762 -0.00028 -0.00420 -0.01671 -0.02065 1.80697 A31 1.74530 -0.00387 0.00236 -0.05065 -0.04786 1.69744 A32 1.90047 -0.00029 0.00058 -0.02261 -0.02208 1.87839 A33 1.91281 -0.00096 -0.00253 -0.02766 -0.02976 1.88305 A34 2.07538 -0.00057 -0.00781 0.01031 0.00289 2.07827 A35 3.97584 -0.00085 -0.00723 -0.01230 -0.01919 3.95665 A36 3.98818 -0.00152 -0.01034 -0.01735 -0.02687 3.96132 A37 4.10200 -0.00341 -0.00158 -0.08114 -0.08268 4.01932 A38 4.07410 -0.00167 0.00320 -0.00159 0.00245 4.07654 D1 0.00499 -0.00003 0.00010 -0.00326 -0.00317 0.00181 D2 -3.13179 0.00000 -0.00033 -0.00642 -0.00673 -3.13852 D3 3.13944 0.00000 0.00049 0.00005 0.00050 3.13994 D4 0.00266 0.00003 0.00005 -0.00311 -0.00305 -0.00039 D5 -0.01011 -0.00012 0.00094 -0.00393 -0.00304 -0.01315 D6 3.13817 -0.00013 0.00063 -0.00616 -0.00556 3.13262 D7 3.13865 -0.00015 0.00055 -0.00725 -0.00673 3.13193 D8 0.00376 -0.00016 0.00025 -0.00948 -0.00925 -0.00549 D9 0.00571 0.00032 -0.00223 0.01607 0.01396 0.01968 D10 -3.08818 0.00005 -0.00044 -0.01925 -0.01970 -3.10788 D11 -3.14070 0.00028 -0.00180 0.01924 0.01752 -3.12318 D12 0.04859 0.00001 0.00000 -0.01608 -0.01613 0.03245 D13 -0.01145 -0.00045 0.00336 -0.02200 -0.01884 -0.03028 D14 3.08718 -0.00015 0.00170 0.00785 0.00898 3.09616 D15 3.08624 -0.00010 0.00181 0.01105 0.01233 3.09857 D16 -0.09832 0.00020 0.00015 0.04090 0.04015 -0.05817 D17 -3.11524 0.00026 -0.00156 -0.00251 -0.00414 -3.11939 D18 1.10161 -0.00124 0.00150 -0.05268 -0.05189 1.04973 D19 -0.93395 -0.00007 0.00355 -0.02722 -0.02391 -0.95786 D20 0.07216 -0.00004 0.00015 -0.03665 -0.03654 0.03562 D21 -1.99417 -0.00153 0.00320 -0.08682 -0.08428 -2.07845 D22 2.25345 -0.00037 0.00525 -0.06136 -0.05631 2.19714 D23 0.00635 0.00029 -0.00232 0.01474 0.01255 0.01890 D24 -3.14045 0.00026 -0.00186 0.01808 0.01630 -3.12415 D25 -3.08865 0.00007 -0.00040 -0.01692 -0.01733 -3.10598 D26 0.04773 0.00004 0.00005 -0.01358 -0.01358 0.03415 D27 0.06950 0.00013 -0.00023 -0.01929 -0.01936 0.05014 D28 2.24706 -0.00028 0.00724 -0.04366 -0.03663 2.21043 D29 -1.98932 -0.00158 0.00237 -0.07590 -0.07419 -2.06351 D30 -3.11690 0.00038 -0.00204 0.01147 0.00950 -3.10740 D31 -0.93935 -0.00004 0.00543 -0.01290 -0.00777 -0.94711 D32 1.10746 -0.00134 0.00056 -0.04514 -0.04533 1.06213 D33 0.00435 -0.00001 0.00019 -0.00192 -0.00175 0.00260 D34 3.13928 0.00000 0.00049 0.00030 0.00076 3.14004 D35 -3.13205 0.00002 -0.00027 -0.00525 -0.00549 -3.13754 D36 0.00288 0.00003 0.00004 -0.00303 -0.00298 -0.00010 D37 -0.02195 -0.00012 0.00028 -0.00298 -0.00254 -0.02449 D38 -2.01921 -0.00065 -0.00523 0.01307 0.00698 -2.01223 D39 -2.20017 0.00046 -0.00875 0.03219 0.02386 -2.17632 D40 2.08575 -0.00006 -0.01426 0.04824 0.03338 2.11913 D41 2.01844 0.00241 -0.00234 0.06227 0.06072 2.07916 D42 0.02118 0.00189 -0.00785 0.07832 0.07024 0.09141 D43 -0.02559 0.00007 -0.00030 0.02144 0.02106 -0.00453 D44 -2.01421 -0.00108 -0.00636 -0.02000 -0.02675 -2.04095 D45 2.01768 0.00240 -0.00220 0.08363 0.08169 2.09936 D46 0.02906 0.00125 -0.00826 0.04219 0.03388 0.06294 D47 -2.20910 0.00115 -0.00822 0.05945 0.05126 -2.15784 D48 2.08547 0.00000 -0.01428 0.01801 0.00346 2.08892 Item Value Threshold Converged? Maximum Force 0.014362 0.000450 NO RMS Force 0.002156 0.000300 NO Maximum Displacement 0.140671 0.001800 NO RMS Displacement 0.030787 0.001200 NO Predicted change in Energy=-1.720514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291067 -0.352293 0.086323 2 6 0 -1.890864 -0.375879 0.167852 3 6 0 -1.180807 0.818369 0.074800 4 6 0 -1.872650 2.048593 -0.076912 5 6 0 -3.261905 2.062951 -0.169555 6 6 0 -3.969456 0.854403 -0.088551 7 1 0 -3.848920 -1.285145 0.157246 8 1 0 -1.365921 -1.319747 0.301404 9 1 0 -3.795275 3.002230 -0.302194 10 1 0 -5.056376 0.862591 -0.159226 11 6 0 -1.006072 3.260609 -0.103946 12 6 0 0.304795 0.927425 0.104773 13 16 0 0.680458 2.672031 -0.010769 14 8 0 1.240356 3.144282 1.234414 15 8 0 1.415971 2.888648 -1.240917 16 1 0 -1.194271 3.886939 -0.994561 17 1 0 -1.251251 3.938818 0.752337 18 1 0 0.758535 0.353502 -0.741729 19 1 0 0.739930 0.451835 1.002177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402773 0.000000 3 C 2.413251 1.392505 0.000000 4 C 2.793351 2.436864 1.419548 0.000000 5 C 2.428935 2.818064 2.437142 1.392415 0.000000 6 C 1.395317 2.428967 2.793662 2.413052 1.402775 7 H 1.089239 2.158902 3.398588 3.882561 3.414840 8 H 2.165275 1.088251 2.158045 3.427188 3.906303 9 H 3.414381 3.906321 3.427363 2.157930 1.088266 10 H 2.156977 3.414857 3.882880 3.398454 2.158957 11 C 4.279073 3.752436 2.454998 1.490192 2.554893 12 C 3.816837 2.554114 1.489901 2.455870 3.753135 13 S 4.992893 3.991661 2.628249 2.628956 3.992295 14 O 5.837631 4.830489 3.551986 3.551185 4.838467 15 O 5.866982 4.855608 3.572173 3.588263 4.869509 16 H 4.851387 4.473037 3.249590 2.163745 2.877964 17 H 4.797714 4.400834 3.193935 2.155630 2.900258 18 H 4.193221 2.894590 2.154964 3.199758 4.406080 19 H 4.211217 2.881369 2.164164 3.246482 4.470272 6 7 8 9 10 6 C 0.000000 7 H 2.156991 0.000000 8 H 3.414293 2.487421 0.000000 9 H 2.165443 4.312256 4.994556 0.000000 10 H 1.089245 2.484124 4.312104 2.487744 0.000000 11 C 3.817291 5.367857 4.612317 2.808152 4.707283 12 C 4.279244 4.706545 2.807087 4.613135 5.368058 13 S 4.993148 6.016871 4.496600 4.497349 6.017256 14 O 5.842596 6.832338 5.252689 5.266776 6.840846 15 O 5.871024 6.862542 5.275250 5.296337 6.867768 16 H 4.209368 5.926573 5.368293 2.833250 4.975974 17 H 4.196349 5.864453 5.279109 2.908830 4.977258 18 H 4.799109 4.972119 2.898483 5.286411 5.866146 19 H 4.850780 4.978810 2.839752 5.364139 5.925769 11 12 13 14 15 11 C 0.000000 12 C 2.684340 0.000000 13 S 1.788711 1.788330 0.000000 14 O 2.617475 2.658161 1.444641 0.000000 15 O 2.701360 2.625260 1.449540 2.494686 0.000000 16 H 1.104945 3.494919 2.440995 3.383383 2.805466 17 H 1.119509 3.450958 2.432813 2.659284 3.491417 18 H 3.460040 1.118853 2.432278 3.453367 2.666153 19 H 3.487297 1.104926 2.441080 2.748387 3.380320 16 17 18 19 16 H 0.000000 17 H 1.748597 0.000000 18 H 4.045065 4.373324 0.000000 19 H 4.419054 4.023217 1.746775 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.118966 -0.702427 0.019417 2 6 0 -1.907954 -1.410142 0.038413 3 6 0 -0.705734 -0.707991 0.011581 4 6 0 -0.710010 0.711380 -0.010401 5 6 0 -1.915941 1.406773 -0.041681 6 6 0 -3.122920 0.692075 -0.028109 7 1 0 -4.060847 -1.249171 0.038760 8 1 0 -1.909822 -2.497853 0.072613 9 1 0 -1.923669 2.494502 -0.074978 10 1 0 -4.067899 1.233320 -0.051028 11 6 0 0.637427 1.346954 0.023204 12 6 0 0.644583 -1.337122 -0.013732 13 16 0 1.823078 0.007936 -0.004137 14 8 0 2.539956 0.032829 1.249839 15 8 0 2.573052 -0.048270 -1.243308 16 1 0 0.779906 2.064351 -0.805014 17 1 0 0.752374 1.977330 0.941199 18 1 0 0.762559 -1.978970 -0.922549 19 1 0 0.791180 -2.043956 0.822782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5321710 0.6700315 0.5959011 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5449217423 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.018286 0.000897 -0.000412 Ang= 2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.100751785348 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164344 -0.000086310 -0.000048506 2 6 0.000132737 -0.000328727 -0.000331077 3 6 0.001067425 0.001968633 -0.000110571 4 6 0.002670716 -0.000298885 0.000493237 5 6 -0.000135358 0.000422951 0.000236074 6 6 -0.000022770 0.000192070 0.000054664 7 1 0.000008207 -0.000077653 0.000046860 8 1 -0.000045158 -0.000122421 -0.000186901 9 1 -0.000152496 -0.000013366 0.000202682 10 1 -0.000043012 0.000056958 -0.000051655 11 6 0.002493237 0.004164775 -0.000131071 12 6 0.002861359 -0.000919447 -0.003775839 13 16 -0.006719154 -0.008206266 0.000272156 14 8 0.002013945 0.000378809 0.000257564 15 8 -0.004738665 0.002618455 0.002906918 16 1 -0.000080231 0.000157048 -0.001477267 17 1 0.001368752 -0.002258173 -0.002672534 18 1 -0.001034554 0.001988475 0.002599179 19 1 0.000190675 0.000363073 0.001716086 ------------------------------------------------------------------- Cartesian Forces: Max 0.008206266 RMS 0.002076907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005902047 RMS 0.001480397 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -7.82D-04 DEPred=-1.72D-03 R= 4.54D-01 Trust test= 4.54D-01 RLast= 2.75D-01 DXMaxT set to 2.25D+00 ITU= 0 1 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00299 0.00781 0.01210 0.01489 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02561 0.04886 0.05117 0.05650 Eigenvalues --- 0.06682 0.08386 0.08966 0.08982 0.10058 Eigenvalues --- 0.10484 0.14330 0.15994 0.16000 0.16000 Eigenvalues --- 0.16003 0.18186 0.22000 0.22330 0.22548 Eigenvalues --- 0.23922 0.24653 0.25198 0.26680 0.27799 Eigenvalues --- 0.30886 0.33664 0.33715 0.33724 0.33726 Eigenvalues --- 0.35779 0.36516 0.37202 0.37230 0.40317 Eigenvalues --- 0.42279 0.44871 0.45421 0.46381 0.46470 Eigenvalues --- 0.55306 RFO step: Lambda=-1.60468773D-03 EMin= 2.32581836D-03 Quartic linear search produced a step of -0.33611. Iteration 1 RMS(Cart)= 0.04569248 RMS(Int)= 0.00371527 Iteration 2 RMS(Cart)= 0.00329897 RMS(Int)= 0.00200948 Iteration 3 RMS(Cart)= 0.00001531 RMS(Int)= 0.00200942 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00200942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65086 -0.00005 -0.00035 -0.00081 -0.00115 2.64971 R2 2.63677 0.00026 0.00025 0.00138 0.00166 2.63843 R3 2.05836 0.00007 0.00018 -0.00009 0.00008 2.05845 R4 2.63145 0.00023 -0.00077 0.00405 0.00327 2.63472 R5 2.05650 0.00006 0.00045 -0.00017 0.00028 2.05678 R6 2.68256 0.00058 -0.00152 -0.00469 -0.00685 2.67570 R7 2.81550 -0.00124 -0.00085 0.00420 0.00315 2.81866 R8 2.63128 0.00020 -0.00062 0.00434 0.00371 2.63499 R9 2.81605 -0.00108 -0.00080 0.00413 0.00297 2.81902 R10 2.65086 -0.00004 -0.00033 -0.00074 -0.00105 2.64981 R11 2.05652 0.00004 0.00042 -0.00011 0.00031 2.05683 R12 2.05838 0.00005 0.00015 -0.00005 0.00011 2.05848 R13 3.38017 -0.00527 -0.00474 0.00709 0.00268 3.38285 R14 2.08804 0.00129 -0.00502 0.00854 0.00351 2.09156 R15 2.11557 -0.00371 0.00171 -0.01602 -0.01431 2.10125 R16 3.37945 -0.00419 -0.01327 0.01222 -0.00043 3.37903 R17 2.11433 -0.00341 0.00290 -0.01397 -0.01107 2.10325 R18 2.08801 0.00131 -0.00389 0.01033 0.00644 2.09445 R19 2.72998 0.00113 0.01168 -0.02390 -0.01222 2.71776 R20 2.73923 -0.00448 0.00319 -0.00979 -0.00660 2.73263 A1 2.10264 0.00008 -0.00058 0.00043 -0.00018 2.10246 A2 2.08636 -0.00009 0.00019 -0.00074 -0.00053 2.08584 A3 2.09418 0.00001 0.00038 0.00032 0.00071 2.09489 A4 2.08366 -0.00007 0.00063 -0.00167 -0.00112 2.08254 A5 2.09810 -0.00007 -0.00042 0.00020 -0.00018 2.09792 A6 2.10142 0.00014 -0.00021 0.00148 0.00130 2.10272 A7 2.09656 0.00001 0.00012 0.00149 0.00174 2.09830 A8 2.17715 -0.00048 -0.00428 0.00118 -0.00278 2.17437 A9 2.00940 0.00047 0.00388 -0.00234 0.00111 2.01051 A10 2.09706 -0.00008 -0.00028 -0.00008 -0.00023 2.09683 A11 2.00797 0.00099 0.00501 0.00003 0.00432 2.01229 A12 2.17804 -0.00091 -0.00498 0.00062 -0.00408 2.17396 A13 2.08349 -0.00003 0.00077 -0.00114 -0.00045 2.08304 A14 2.10134 0.00016 -0.00014 0.00098 0.00088 2.10222 A15 2.09835 -0.00013 -0.00063 0.00017 -0.00043 2.09792 A16 2.10259 0.00010 -0.00056 0.00068 0.00008 2.10268 A17 2.09415 0.00001 0.00040 0.00016 0.00058 2.09473 A18 2.08644 -0.00011 0.00015 -0.00082 -0.00066 2.08578 A19 1.85431 -0.00306 -0.01423 0.00919 -0.00497 1.84934 A20 1.95692 0.00101 0.01173 -0.03866 -0.02557 1.93136 A21 1.92996 0.00098 -0.00868 0.02807 0.01792 1.94788 A22 1.97045 0.00115 0.00683 -0.02271 -0.01723 1.95322 A23 1.94550 0.00013 -0.00500 0.01124 0.00738 1.95288 A24 1.80885 -0.00002 0.00891 0.01357 0.02263 1.83148 A25 1.85414 -0.00303 -0.01158 0.00790 -0.00300 1.85113 A26 1.93008 0.00078 -0.00968 0.02503 0.01373 1.94381 A27 1.95790 0.00137 0.01162 -0.04239 -0.02984 1.92806 A28 1.94587 0.00084 -0.00373 0.02062 0.01739 1.96326 A29 1.97105 0.00023 0.00603 -0.02216 -0.01736 1.95369 A30 1.80697 0.00001 0.00694 0.01186 0.01905 1.82602 A31 1.69744 0.00466 0.01609 -0.01143 0.00266 1.70010 A32 1.87839 0.00324 0.00742 -0.00778 -0.00414 1.87425 A33 1.88305 0.00266 0.01000 -0.00501 -0.00142 1.88163 A34 2.07827 -0.00214 -0.00097 0.02194 0.01778 2.09605 A35 3.95665 0.00110 0.00645 0.01416 0.01364 3.97030 A36 3.96132 0.00052 0.00903 0.01693 0.01636 3.97768 A37 4.01932 0.00590 0.02779 0.17859 0.20975 4.22907 A38 4.07654 0.00226 -0.00082 -0.20163 -0.19924 3.87730 D1 0.00181 0.00004 0.00107 -0.00119 -0.00011 0.00170 D2 -3.13852 0.00003 0.00226 -0.00589 -0.00366 3.14101 D3 3.13994 0.00007 -0.00017 0.00232 0.00222 -3.14103 D4 -0.00039 0.00006 0.00103 -0.00237 -0.00133 -0.00173 D5 -0.01315 0.00011 0.00102 -0.00024 0.00087 -0.01228 D6 3.13262 0.00001 0.00187 -0.00623 -0.00427 3.12835 D7 3.13193 0.00008 0.00226 -0.00377 -0.00147 3.13046 D8 -0.00549 -0.00002 0.00311 -0.00976 -0.00661 -0.01210 D9 0.01968 -0.00024 -0.00469 0.00793 0.00298 0.02266 D10 -3.10788 -0.00003 0.00662 -0.02253 -0.01576 -3.12364 D11 -3.12318 -0.00023 -0.00589 0.01264 0.00654 -3.11664 D12 0.03245 -0.00002 0.00542 -0.01783 -0.01221 0.02024 D13 -0.03028 0.00029 0.00633 -0.01338 -0.00660 -0.03688 D14 3.09616 0.00038 -0.00302 0.02612 0.02320 3.11936 D15 3.09857 0.00009 -0.00414 0.01430 0.01043 3.10900 D16 -0.05817 0.00018 -0.01349 0.05380 0.04023 -0.01794 D17 -3.11939 0.00012 0.00139 0.02545 0.02659 -3.09280 D18 1.04973 0.00052 0.01744 -0.01854 -0.00065 1.04907 D19 -0.95786 -0.00082 0.00804 -0.02322 -0.01440 -0.97226 D20 0.03562 0.00032 0.01228 -0.00368 0.00868 0.04430 D21 -2.07845 0.00072 0.02833 -0.04767 -0.01856 -2.09701 D22 2.19714 -0.00061 0.01893 -0.05235 -0.03231 2.16483 D23 0.01890 -0.00014 -0.00422 0.01182 0.00724 0.02614 D24 -3.12415 -0.00014 -0.00548 0.01633 0.01054 -3.11362 D25 -3.10598 -0.00025 0.00582 -0.03175 -0.02556 -3.13154 D26 0.03415 -0.00025 0.00456 -0.02724 -0.02226 0.01189 D27 0.05014 -0.00074 0.00651 -0.07516 -0.06799 -0.01785 D28 2.21043 -0.00076 0.01231 -0.12123 -0.10755 2.10288 D29 -2.06351 0.00043 0.02494 -0.11030 -0.08416 -2.14768 D30 -3.10740 -0.00064 -0.00319 -0.03357 -0.03665 3.13913 D31 -0.94711 -0.00066 0.00261 -0.07965 -0.07621 -1.02332 D32 1.06213 0.00053 0.01524 -0.06872 -0.05282 1.00930 D33 0.00260 -0.00006 0.00059 -0.00511 -0.00442 -0.00182 D34 3.14004 0.00004 -0.00025 0.00086 0.00069 3.14073 D35 -3.13754 -0.00006 0.00184 -0.00961 -0.00771 3.13794 D36 -0.00010 0.00004 0.00100 -0.00364 -0.00259 -0.00270 D37 -0.02449 0.00078 0.00085 0.06246 0.06261 0.03813 D38 -2.01223 0.00031 -0.00235 -0.07665 -0.07194 -2.08417 D39 -2.17632 0.00093 -0.00802 0.11872 0.10783 -2.06848 D40 2.11913 0.00046 -0.01122 -0.02039 -0.02672 2.09241 D41 2.07916 0.00012 -0.02041 0.10879 0.08560 2.16476 D42 0.09141 -0.00035 -0.02361 -0.03032 -0.04895 0.04246 D43 -0.00453 -0.00064 -0.00708 -0.03572 -0.04253 -0.04706 D44 -2.04095 0.00206 0.00899 0.11508 0.12941 -1.91154 D45 2.09936 -0.00112 -0.02746 0.01146 -0.01748 2.08188 D46 0.06294 0.00159 -0.01139 0.16227 0.15446 0.21740 D47 -2.15784 -0.00039 -0.01723 0.02582 0.00678 -2.15107 D48 2.08892 0.00231 -0.00116 0.17662 0.17872 2.26764 Item Value Threshold Converged? Maximum Force 0.005902 0.000450 NO RMS Force 0.001480 0.000300 NO Maximum Displacement 0.263850 0.001800 NO RMS Displacement 0.046006 0.001200 NO Predicted change in Energy=-1.262038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.292574 -0.352505 0.072622 2 6 0 -1.892636 -0.386242 0.144068 3 6 0 -1.176016 0.807139 0.065396 4 6 0 -1.858544 2.041597 -0.057505 5 6 0 -3.249960 2.066642 -0.144807 6 6 0 -3.964581 0.862050 -0.077803 7 1 0 -3.855546 -1.282987 0.134291 8 1 0 -1.373132 -1.335370 0.261900 9 1 0 -3.778144 3.010637 -0.265529 10 1 0 -5.051685 0.878713 -0.144922 11 6 0 -0.985927 3.250662 -0.102841 12 6 0 0.311740 0.905530 0.106377 13 16 0 0.693728 2.651550 0.053290 14 8 0 1.250928 3.239340 1.241725 15 8 0 1.276347 2.937730 -1.238881 16 1 0 -1.139603 3.807963 -1.046671 17 1 0 -1.244960 3.972949 0.701897 18 1 0 0.778752 0.341925 -0.732077 19 1 0 0.707021 0.422840 1.022437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402166 0.000000 3 C 2.413430 1.394235 0.000000 4 C 2.793761 2.436430 1.415922 0.000000 5 C 2.429273 2.818230 2.435524 1.394377 0.000000 6 C 1.396197 2.429077 2.792779 2.413945 1.402217 7 H 1.089282 2.158069 3.399008 3.882996 3.415354 8 H 2.164742 1.088399 2.160513 3.426594 3.906607 9 H 3.414799 3.906622 3.425782 2.160365 1.088429 10 H 2.158169 3.415145 3.882031 3.399425 2.158098 11 C 4.281848 3.756348 2.456673 1.491763 2.555291 12 C 3.817705 2.555262 1.491569 2.455124 3.754594 13 S 4.991526 3.990701 2.626393 2.626483 3.991746 14 O 5.908601 4.922569 3.631723 3.576508 4.853420 15 O 5.781066 4.796226 3.500663 3.467888 4.737430 16 H 4.816388 4.424508 3.200463 2.148343 2.880827 17 H 4.826828 4.442207 3.229898 2.164093 2.893258 18 H 4.207787 2.904164 2.161829 3.209247 4.421545 19 H 4.183308 2.860832 2.146961 3.220058 4.440973 6 7 8 9 10 6 C 0.000000 7 H 2.158253 0.000000 8 H 3.414624 2.486243 0.000000 9 H 2.164816 4.312894 4.995002 0.000000 10 H 1.089302 2.486294 4.312704 2.486273 0.000000 11 C 3.818176 5.370746 4.616780 2.807232 4.707261 12 C 4.280506 4.707086 2.807956 4.614860 5.369376 13 S 4.991927 6.015234 4.495660 4.497580 6.015980 14 O 5.881683 6.910422 5.364114 5.255063 6.871556 15 O 5.755334 6.785011 5.247043 5.147874 6.743907 16 H 4.194950 5.889719 5.312322 2.864927 4.969712 17 H 4.204992 5.895948 5.328065 2.877321 4.978208 18 H 4.816411 4.986747 2.903776 5.301414 5.884462 19 H 4.819470 4.951329 2.827853 5.335940 5.893491 11 12 13 14 15 11 C 0.000000 12 C 2.688374 0.000000 13 S 1.790127 1.788104 0.000000 14 O 2.609886 2.760028 1.438175 0.000000 15 O 2.550764 2.621072 1.446046 2.499003 0.000000 16 H 1.106804 3.443839 2.430701 3.357786 2.575086 17 H 1.111936 3.490991 2.434194 2.656888 3.345936 18 H 3.459881 1.112994 2.440983 3.537493 2.691217 19 H 3.482657 1.108334 2.430344 2.876907 3.429630 16 17 18 19 16 H 0.000000 17 H 1.759492 0.000000 18 H 3.973974 4.397275 0.000000 19 H 4.376104 4.064019 1.757843 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127084 -0.668027 0.031502 2 6 0 -1.930024 -1.398175 0.030277 3 6 0 -0.714339 -0.716199 0.000136 4 6 0 -0.691143 0.699532 -0.001188 5 6 0 -1.885282 1.419306 -0.016799 6 6 0 -3.104923 0.727657 0.000828 7 1 0 -4.078613 -1.197698 0.055541 8 1 0 -1.952231 -2.486071 0.054809 9 1 0 -1.873182 2.507325 -0.044137 10 1 0 -4.039337 1.287408 -0.010488 11 6 0 0.667841 1.314760 -0.004816 12 6 0 0.624485 -1.373176 -0.026523 13 16 0 1.826017 -0.049909 0.024501 14 8 0 2.611910 0.079065 1.222034 15 8 0 2.463060 0.019270 -1.271816 16 1 0 0.804856 1.953645 -0.898163 17 1 0 0.810246 1.998061 0.860760 18 1 0 0.741203 -2.019729 -0.924911 19 1 0 0.733850 -2.065141 0.832329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5291044 0.6733757 0.5984637 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9021113467 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000792 -0.004522 0.003776 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.972269018862E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411620 -0.000155614 0.000183684 2 6 0.000475419 0.000274296 -0.000110547 3 6 0.000989964 0.000545360 -0.000102617 4 6 0.000378569 0.003158558 -0.001485583 5 6 0.000104389 -0.000434513 0.000635383 6 6 0.000227184 0.000442711 -0.000174769 7 1 -0.000037440 0.000066252 -0.000115898 8 1 -0.000063968 0.000104531 -0.000494196 9 1 0.000149192 0.000025618 0.000358244 10 1 -0.000048207 -0.000082743 0.000088707 11 6 -0.005779752 -0.003999881 0.008382063 12 6 0.007774370 0.001543069 0.011509520 13 16 -0.025781110 0.010618606 -0.023605604 14 8 0.006694070 -0.010048349 0.006521818 15 8 0.013073456 -0.003628269 0.000880490 16 1 0.001280028 0.001629807 -0.000821825 17 1 -0.000039988 -0.000579162 -0.002029174 18 1 -0.000797170 0.002183386 0.000628290 19 1 0.000989373 -0.001663665 -0.000247986 ------------------------------------------------------------------- Cartesian Forces: Max 0.025781110 RMS 0.006007718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015154934 RMS 0.002613702 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 13 DE= 3.52D-03 DEPred=-1.26D-03 R=-2.79D+00 Trust test=-2.79D+00 RLast= 4.85D-01 DXMaxT set to 1.13D+00 ITU= -1 0 1 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80688. Iteration 1 RMS(Cart)= 0.03725631 RMS(Int)= 0.00210327 Iteration 2 RMS(Cart)= 0.00208756 RMS(Int)= 0.00030384 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00030380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64971 -0.00028 0.00092 0.00000 0.00092 2.65063 R2 2.63843 0.00015 -0.00134 0.00000 -0.00135 2.63708 R3 2.05845 -0.00004 -0.00007 0.00000 -0.00007 2.05838 R4 2.63472 -0.00073 -0.00264 0.00000 -0.00264 2.63209 R5 2.05678 -0.00018 -0.00023 0.00000 -0.00023 2.05655 R6 2.67570 0.00217 0.00553 0.00000 0.00564 2.68134 R7 2.81866 -0.00010 -0.00254 0.00000 -0.00251 2.81615 R8 2.63499 -0.00059 -0.00299 0.00000 -0.00299 2.63200 R9 2.81902 -0.00275 -0.00240 0.00000 -0.00232 2.81670 R10 2.64981 -0.00036 0.00085 0.00000 0.00085 2.65066 R11 2.05683 -0.00009 -0.00025 0.00000 -0.00025 2.05658 R12 2.05848 0.00004 -0.00009 0.00000 -0.00009 2.05840 R13 3.38285 0.00083 -0.00216 0.00000 -0.00223 3.38062 R14 2.09156 0.00134 -0.00283 0.00000 -0.00283 2.08872 R15 2.10125 -0.00184 0.01155 0.00000 0.01155 2.11280 R16 3.37903 -0.00576 0.00034 0.00000 0.00024 3.37927 R17 2.10325 -0.00191 0.00893 0.00000 0.00893 2.11219 R18 2.09445 0.00087 -0.00520 0.00000 -0.00520 2.08925 R19 2.71776 0.00388 0.00986 0.00000 0.00986 2.72762 R20 2.73263 0.00376 0.00533 0.00000 0.00533 2.73796 A1 2.10246 0.00020 0.00015 0.00000 0.00015 2.10261 A2 2.08584 -0.00002 0.00042 0.00000 0.00042 2.08626 A3 2.09489 -0.00018 -0.00057 0.00000 -0.00058 2.09431 A4 2.08254 0.00010 0.00090 0.00000 0.00091 2.08346 A5 2.09792 -0.00005 0.00015 0.00000 0.00014 2.09806 A6 2.10272 -0.00004 -0.00105 0.00000 -0.00105 2.10167 A7 2.09830 -0.00032 -0.00141 0.00000 -0.00142 2.09688 A8 2.17437 -0.00138 0.00224 0.00000 0.00220 2.17657 A9 2.01051 0.00170 -0.00089 0.00000 -0.00081 2.00970 A10 2.09683 -0.00008 0.00019 0.00000 0.00017 2.09700 A11 2.01229 -0.00025 -0.00348 0.00000 -0.00335 2.00894 A12 2.17396 0.00034 0.00329 0.00000 0.00324 2.17721 A13 2.08304 -0.00001 0.00036 0.00000 0.00038 2.08341 A14 2.10222 -0.00014 -0.00071 0.00000 -0.00071 2.10151 A15 2.09792 0.00016 0.00035 0.00000 0.00034 2.09826 A16 2.10268 0.00013 -0.00007 0.00000 -0.00006 2.10262 A17 2.09473 -0.00016 -0.00047 0.00000 -0.00047 2.09426 A18 2.08578 0.00003 0.00053 0.00000 0.00053 2.08631 A19 1.84934 -0.00236 0.00401 0.00000 0.00399 1.85333 A20 1.93136 0.00247 0.02063 0.00000 0.02042 1.95178 A21 1.94788 0.00014 -0.01446 0.00000 -0.01417 1.93371 A22 1.95322 -0.00160 0.01390 0.00000 0.01408 1.96730 A23 1.95288 0.00229 -0.00596 0.00000 -0.00603 1.94685 A24 1.83148 -0.00082 -0.01826 0.00000 -0.01830 1.81318 A25 1.85113 -0.00260 0.00242 0.00000 0.00234 1.85347 A26 1.94381 0.00148 -0.01108 0.00000 -0.01078 1.93303 A27 1.92806 0.00050 0.02408 0.00000 0.02392 1.95198 A28 1.96326 -0.00173 -0.01403 0.00000 -0.01403 1.94922 A29 1.95369 0.00300 0.01400 0.00000 0.01417 1.96787 A30 1.82602 -0.00048 -0.01537 0.00000 -0.01542 1.81060 A31 1.70010 0.00373 -0.00214 0.00000 -0.00184 1.69826 A32 1.87425 0.00435 0.00334 0.00000 0.00402 1.87826 A33 1.88163 0.00433 0.00115 0.00000 0.00208 1.88371 A34 2.09605 -0.00364 -0.01435 0.00000 -0.01390 2.08215 A35 3.97030 0.00071 -0.01101 0.00000 -0.00988 3.96042 A36 3.97768 0.00069 -0.01320 0.00000 -0.01182 3.96586 A37 4.22907 -0.00813 -0.16924 0.00000 -0.16992 4.05914 A38 3.87730 0.01515 0.16076 0.00000 0.16042 4.03772 D1 0.00170 -0.00024 0.00009 0.00000 0.00009 0.00179 D2 3.14101 -0.00020 0.00295 0.00000 0.00296 -3.13922 D3 -3.14103 -0.00006 -0.00179 0.00000 -0.00180 3.14036 D4 -0.00173 -0.00002 0.00107 0.00000 0.00107 -0.00065 D5 -0.01228 0.00021 -0.00070 0.00000 -0.00071 -0.01299 D6 3.12835 0.00029 0.00344 0.00000 0.00343 3.13178 D7 3.13046 0.00002 0.00119 0.00000 0.00118 3.13164 D8 -0.01210 0.00010 0.00533 0.00000 0.00533 -0.00677 D9 0.02266 -0.00017 -0.00241 0.00000 -0.00237 0.02029 D10 -3.12364 -0.00081 0.01272 0.00000 0.01269 -3.11095 D11 -3.11664 -0.00021 -0.00527 0.00000 -0.00524 -3.12189 D12 0.02024 -0.00085 0.00985 0.00000 0.00982 0.03006 D13 -0.03688 0.00061 0.00532 0.00000 0.00526 -0.03162 D14 3.11936 -0.00018 -0.01872 0.00000 -0.01871 3.10065 D15 3.10900 0.00120 -0.00841 0.00000 -0.00842 3.10057 D16 -0.01794 0.00041 -0.03246 0.00000 -0.03240 -0.05035 D17 -3.09280 -0.00232 -0.02145 0.00000 -0.02142 -3.11422 D18 1.04907 0.00061 0.00053 0.00000 0.00049 1.04957 D19 -0.97226 0.00000 0.01162 0.00000 0.01151 -0.96076 D20 0.04430 -0.00294 -0.00700 0.00000 -0.00703 0.03727 D21 -2.09701 -0.00001 0.01498 0.00000 0.01488 -2.08213 D22 2.16483 -0.00062 0.02607 0.00000 0.02590 2.19073 D23 0.02614 -0.00063 -0.00584 0.00000 -0.00580 0.02034 D24 -3.11362 -0.00059 -0.00850 0.00000 -0.00846 -3.12207 D25 -3.13154 0.00022 0.02062 0.00000 0.02057 -3.11097 D26 0.01189 0.00026 0.01796 0.00000 0.01791 0.02980 D27 -0.01785 0.00234 0.05486 0.00000 0.05476 0.03691 D28 2.10288 0.00034 0.08678 0.00000 0.08658 2.18946 D29 -2.14768 0.00097 0.06791 0.00000 0.06777 -2.07991 D30 3.13913 0.00152 0.02957 0.00000 0.02956 -3.11449 D31 -1.02332 -0.00047 0.06149 0.00000 0.06138 -0.96195 D32 1.00930 0.00015 0.04262 0.00000 0.04256 1.05187 D33 -0.00182 0.00022 0.00357 0.00000 0.00356 0.00173 D34 3.14073 0.00014 -0.00056 0.00000 -0.00057 3.14016 D35 3.13794 0.00018 0.00622 0.00000 0.00621 -3.13904 D36 -0.00270 0.00010 0.00209 0.00000 0.00208 -0.00061 D37 0.03813 -0.00342 -0.05052 0.00000 -0.05044 -0.01231 D38 -2.08417 0.00463 0.05804 0.00000 0.05703 -2.02714 D39 -2.06848 -0.00402 -0.08701 0.00000 -0.08660 -2.15508 D40 2.09241 0.00403 0.02156 0.00000 0.02086 2.11327 D41 2.16476 -0.00344 -0.06907 0.00000 -0.06870 2.09606 D42 0.04246 0.00461 0.03950 0.00000 0.03876 0.08123 D43 -0.04706 0.00368 0.03432 0.00000 0.03430 -0.01277 D44 -1.91154 -0.00436 -0.10442 0.00000 -0.10526 -2.01681 D45 2.08188 0.00275 0.01411 0.00000 0.01435 2.09623 D46 0.21740 -0.00529 -0.12463 0.00000 -0.12521 0.09219 D47 -2.15107 0.00301 -0.00547 0.00000 -0.00517 -2.15624 D48 2.26764 -0.00503 -0.14420 0.00000 -0.14473 2.12291 Item Value Threshold Converged? Maximum Force 0.015155 0.000450 NO RMS Force 0.002614 0.000300 NO Maximum Displacement 0.215973 0.001800 NO RMS Displacement 0.037147 0.001200 NO Predicted change in Energy=-2.751889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291526 -0.352469 0.083607 2 6 0 -1.891364 -0.378074 0.163171 3 6 0 -1.180001 0.816007 0.072974 4 6 0 -1.870069 2.047179 -0.073024 5 6 0 -3.259749 2.063606 -0.164648 6 6 0 -3.968676 0.855806 -0.086447 7 1 0 -3.850387 -1.284866 0.152673 8 1 0 -1.367491 -1.323006 0.293606 9 1 0 -3.792120 3.003821 -0.294913 10 1 0 -5.055637 0.865654 -0.156434 11 6 0 -1.002343 3.258712 -0.103558 12 6 0 0.306054 0.922911 0.105100 13 16 0 0.682944 2.667920 0.001781 14 8 0 1.243323 3.163767 1.236079 15 8 0 1.390635 2.898520 -1.241282 16 1 0 -1.184173 3.871860 -1.005048 17 1 0 -1.250216 3.945886 0.742834 18 1 0 0.762652 0.351087 -0.739790 19 1 0 0.733353 0.445840 1.006285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402654 0.000000 3 C 2.413293 1.392839 0.000000 4 C 2.793454 2.436820 1.418905 0.000000 5 C 2.429004 2.818110 2.436867 1.392795 0.000000 6 C 1.395485 2.428990 2.793511 2.413235 1.402666 7 H 1.089248 2.158739 3.398673 3.882670 3.414940 8 H 2.165168 1.088279 2.158519 3.427119 3.906376 9 H 3.414462 3.906396 3.427103 2.158398 1.088298 10 H 2.157204 3.414913 3.882737 3.398647 2.158789 11 C 4.279721 3.753361 2.455511 1.490534 2.554974 12 C 3.817019 2.554326 1.490242 2.455853 3.753519 13 S 4.992580 3.991389 2.627777 2.628457 3.992208 14 O 5.852945 4.849952 3.568935 3.557208 4.842526 15 O 5.852084 4.845624 3.559817 3.566763 4.845853 16 H 4.844693 4.463943 3.240430 2.160690 2.878206 17 H 4.803892 4.409502 3.201528 2.157528 2.899090 18 H 4.196347 2.896690 2.156533 3.201955 4.409446 19 H 4.205744 2.877293 2.160792 3.241450 4.464652 6 7 8 9 10 6 C 0.000000 7 H 2.157232 0.000000 8 H 3.414355 2.487185 0.000000 9 H 2.165317 4.312374 4.994658 0.000000 10 H 1.089256 2.484535 4.312214 2.487451 0.000000 11 C 3.817509 5.368530 4.613373 2.807924 4.707304 12 C 4.279545 4.706649 2.807210 4.613591 5.368371 13 S 4.992906 6.016508 4.496324 4.497450 6.017018 14 O 5.851555 6.849087 5.275959 5.265473 6.848162 15 O 5.850516 6.849244 5.271093 5.269502 6.845718 16 H 4.206407 5.919530 5.357866 2.838867 4.974499 17 H 4.198371 5.871111 5.289307 2.902701 4.977724 18 H 4.802818 4.975234 2.899655 5.289693 5.870056 19 H 4.844710 4.973397 2.837300 5.358758 5.919507 11 12 13 14 15 11 C 0.000000 12 C 2.685407 0.000000 13 S 1.788945 1.788233 0.000000 14 O 2.616613 2.679371 1.443393 0.000000 15 O 2.674042 2.625279 1.448865 2.495872 0.000000 16 H 1.105304 3.485614 2.439120 3.378874 2.762758 17 H 1.118047 3.459344 2.432995 2.659462 3.465225 18 H 3.460387 1.117722 2.433926 3.470774 2.671193 19 H 3.486638 1.105584 2.439100 2.774888 3.391050 16 17 18 19 16 H 0.000000 17 H 1.750695 0.000000 18 H 4.031914 4.378628 0.000000 19 H 4.411347 4.031659 1.748889 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.120905 -0.695720 0.021851 2 6 0 -1.912565 -1.407843 0.037192 3 6 0 -0.707683 -0.709633 0.009573 4 6 0 -0.706618 0.709153 -0.008762 5 6 0 -1.910314 1.409282 -0.037297 6 6 0 -3.119791 0.699050 -0.022810 7 1 0 -4.064696 -1.239139 0.042207 8 1 0 -1.918400 -2.495617 0.069824 9 1 0 -1.914198 2.497088 -0.069754 10 1 0 -4.062750 1.243910 -0.043693 11 6 0 0.643157 1.340904 0.017498 12 6 0 0.640421 -1.344295 -0.015735 13 16 0 1.823396 -0.003383 0.001576 14 8 0 2.554960 0.042846 1.244982 15 8 0 2.553191 -0.036283 -1.249635 16 1 0 0.784682 2.043193 -0.824201 17 1 0 0.763587 1.982314 0.925308 18 1 0 0.758463 -1.987444 -0.922227 19 1 0 0.779555 -2.048078 0.825484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5312994 0.6704476 0.5962544 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5854060245 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000055 -0.000861 0.000741 Ang= 0.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000848 0.003661 -0.003035 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.100959142612 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202481 -0.000091510 -0.000005245 2 6 0.000210988 -0.000195121 -0.000291484 3 6 0.001033597 0.001726969 -0.000123807 4 6 0.002268626 0.000322051 0.000135030 5 6 -0.000064143 0.000265191 0.000315938 6 6 0.000029233 0.000228221 0.000012236 7 1 -0.000001876 -0.000052596 0.000015196 8 1 -0.000047421 -0.000081547 -0.000247714 9 1 -0.000095915 -0.000003059 0.000233854 10 1 -0.000046947 0.000030742 -0.000024151 11 6 0.001234346 0.002510603 0.001298797 12 6 0.003882686 -0.000185312 -0.000680547 13 16 -0.010175849 -0.004283146 -0.004558967 14 8 0.002680701 -0.001937576 0.001303267 15 8 -0.001719091 0.001276843 0.002944776 16 1 0.000203529 0.000430593 -0.001327630 17 1 0.001079237 -0.001959508 -0.002533452 18 1 -0.001012639 0.002033393 0.002211547 19 1 0.000338456 -0.000035233 0.001322357 ------------------------------------------------------------------- Cartesian Forces: Max 0.010175849 RMS 0.002003976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004858322 RMS 0.001376476 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 13 15 ITU= 0 -1 0 1 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00495 0.01167 0.01488 0.02146 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.02315 0.04329 0.04998 0.05581 0.06193 Eigenvalues --- 0.06702 0.08489 0.08958 0.09006 0.10115 Eigenvalues --- 0.10945 0.14629 0.15998 0.16000 0.16002 Eigenvalues --- 0.16005 0.17706 0.22000 0.22533 0.22691 Eigenvalues --- 0.23956 0.24687 0.25196 0.26621 0.27847 Eigenvalues --- 0.30814 0.33206 0.33690 0.33716 0.33726 Eigenvalues --- 0.33734 0.36490 0.37187 0.37230 0.40333 Eigenvalues --- 0.42279 0.44649 0.45363 0.46374 0.46470 Eigenvalues --- 0.53563 RFO step: Lambda=-1.66075984D-03 EMin= 2.32586288D-03 Quartic linear search produced a step of -0.00375. Iteration 1 RMS(Cart)= 0.03725290 RMS(Int)= 0.00087325 Iteration 2 RMS(Cart)= 0.00088468 RMS(Int)= 0.00028060 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00028060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65063 -0.00009 0.00000 -0.00013 -0.00013 2.65050 R2 2.63708 0.00023 0.00000 0.00069 0.00069 2.63778 R3 2.05838 0.00005 0.00000 0.00051 0.00051 2.05889 R4 2.63209 0.00003 0.00000 0.00112 0.00111 2.63320 R5 2.05655 0.00002 0.00000 0.00044 0.00044 2.05699 R6 2.68134 0.00082 0.00000 0.00161 0.00155 2.68289 R7 2.81615 -0.00106 0.00000 -0.00031 -0.00034 2.81581 R8 2.63200 0.00003 0.00000 0.00109 0.00108 2.63309 R9 2.81670 -0.00142 0.00000 -0.00065 -0.00068 2.81602 R10 2.65066 -0.00010 0.00000 0.00004 0.00004 2.65070 R11 2.05658 0.00002 0.00000 0.00040 0.00040 2.05699 R12 2.05840 0.00005 0.00000 0.00052 0.00052 2.05892 R13 3.38062 -0.00440 0.00000 -0.02299 -0.02295 3.35767 R14 2.08872 0.00129 0.00000 0.00792 0.00792 2.09664 R15 2.11280 -0.00336 0.00001 -0.01827 -0.01826 2.09454 R16 3.37927 -0.00469 0.00000 -0.01517 -0.01513 3.36414 R17 2.11219 -0.00313 0.00001 -0.01706 -0.01705 2.09514 R18 2.08925 0.00122 0.00000 0.00819 0.00819 2.09744 R19 2.72762 0.00149 0.00001 0.00624 0.00625 2.73387 R20 2.73796 -0.00316 0.00000 -0.00754 -0.00753 2.73042 A1 2.10261 0.00010 0.00000 0.00021 0.00020 2.10281 A2 2.08626 -0.00008 0.00000 -0.00103 -0.00104 2.08522 A3 2.09431 -0.00002 0.00000 0.00084 0.00084 2.09515 A4 2.08346 -0.00004 0.00000 -0.00028 -0.00030 2.08316 A5 2.09806 -0.00006 0.00000 -0.00098 -0.00097 2.09709 A6 2.10167 0.00010 0.00000 0.00126 0.00126 2.10293 A7 2.09688 -0.00004 0.00000 0.00033 0.00035 2.09723 A8 2.17657 -0.00064 0.00000 -0.00577 -0.00572 2.17085 A9 2.00970 0.00068 0.00000 0.00567 0.00526 2.01496 A10 2.09700 -0.00007 0.00000 -0.00060 -0.00060 2.09640 A11 2.00894 0.00072 0.00000 0.00746 0.00703 2.01597 A12 2.17721 -0.00065 0.00000 -0.00660 -0.00657 2.17064 A13 2.08341 -0.00003 0.00000 0.00004 0.00003 2.08344 A14 2.10151 0.00010 0.00000 0.00108 0.00108 2.10259 A15 2.09826 -0.00007 0.00000 -0.00112 -0.00112 2.09714 A16 2.10262 0.00010 0.00000 0.00041 0.00041 2.10303 A17 2.09426 -0.00002 0.00000 0.00074 0.00073 2.09499 A18 2.08631 -0.00008 0.00000 -0.00113 -0.00114 2.08517 A19 1.85333 -0.00295 0.00000 -0.01804 -0.01851 1.83482 A20 1.95178 0.00136 0.00002 -0.01467 -0.01522 1.93656 A21 1.93371 0.00076 -0.00001 0.02130 0.02172 1.95543 A22 1.96730 0.00061 0.00001 -0.01096 -0.01138 1.95592 A23 1.94685 0.00058 -0.00001 0.01696 0.01719 1.96404 A24 1.81318 -0.00018 -0.00002 0.00709 0.00717 1.82035 A25 1.85347 -0.00298 0.00000 -0.01921 -0.01970 1.83377 A26 1.93303 0.00086 -0.00001 0.02023 0.02063 1.95366 A27 1.95198 0.00126 0.00002 -0.01775 -0.01827 1.93372 A28 1.94922 0.00037 -0.00001 0.01788 0.01816 1.96738 A29 1.96787 0.00076 0.00001 -0.00928 -0.00985 1.95801 A30 1.81060 -0.00008 -0.00001 0.00983 0.00992 1.82051 A31 1.69826 0.00455 0.00000 0.02666 0.02697 1.72523 A32 1.87826 0.00345 0.00000 0.04036 0.04091 1.91917 A33 1.88371 0.00287 0.00000 0.03196 0.03258 1.91628 A34 2.08215 -0.00246 -0.00001 0.00942 0.00973 2.09189 A35 3.96042 0.00099 -0.00001 0.04977 0.05064 4.01106 A36 3.96586 0.00041 -0.00002 0.04138 0.04231 4.00817 A37 4.05914 0.00340 -0.00015 0.01399 0.01330 4.07245 A38 4.03772 0.00486 0.00015 0.05303 0.05276 4.09048 D1 0.00179 -0.00001 0.00000 -0.00269 -0.00269 -0.00090 D2 -3.13922 -0.00001 0.00000 -0.00826 -0.00829 3.13567 D3 3.14036 0.00005 0.00000 0.00358 0.00360 -3.13923 D4 -0.00065 0.00005 0.00000 -0.00198 -0.00201 -0.00266 D5 -0.01299 0.00013 0.00000 0.00505 0.00509 -0.00791 D6 3.13178 0.00007 0.00000 -0.00172 -0.00171 3.13007 D7 3.13164 0.00007 0.00000 -0.00124 -0.00123 3.13041 D8 -0.00677 0.00001 0.00000 -0.00802 -0.00803 -0.01480 D9 0.02029 -0.00023 0.00000 -0.00161 -0.00166 0.01863 D10 -3.11095 -0.00017 0.00001 -0.03087 -0.03095 3.14129 D11 -3.12189 -0.00024 0.00000 0.00397 0.00396 -3.11793 D12 0.03006 -0.00017 0.00001 -0.02529 -0.02533 0.00473 D13 -0.03162 0.00036 0.00001 0.00361 0.00369 -0.02793 D14 3.10065 0.00028 -0.00002 0.03195 0.03229 3.13294 D15 3.10057 0.00030 -0.00001 0.03012 0.03040 3.13097 D16 -0.05035 0.00021 -0.00003 0.05846 0.05900 0.00865 D17 -3.11422 -0.00036 -0.00002 -0.01766 -0.01747 -3.13168 D18 1.04957 0.00056 0.00000 -0.03898 -0.03890 1.01067 D19 -0.96076 -0.00065 0.00001 -0.05292 -0.05266 -1.01341 D20 0.03727 -0.00029 -0.00001 -0.04559 -0.04549 -0.00822 D21 -2.08213 0.00062 0.00001 -0.06691 -0.06692 -2.14906 D22 2.19073 -0.00059 0.00002 -0.08085 -0.08068 2.11005 D23 0.02034 -0.00024 -0.00001 -0.00127 -0.00133 0.01901 D24 -3.12207 -0.00023 -0.00001 0.00477 0.00476 -3.11731 D25 -3.11097 -0.00016 0.00002 -0.03260 -0.03268 3.13953 D26 0.02980 -0.00015 0.00002 -0.02655 -0.02659 0.00321 D27 0.03691 -0.00015 0.00005 -0.04137 -0.04130 -0.00438 D28 2.18946 -0.00054 0.00008 -0.07600 -0.07588 2.11357 D29 -2.07991 0.00055 0.00006 -0.06289 -0.06293 -2.14284 D30 -3.11449 -0.00023 0.00003 -0.01150 -0.01129 -3.12578 D31 -0.96195 -0.00063 0.00006 -0.04613 -0.04587 -1.00782 D32 1.05187 0.00046 0.00004 -0.03302 -0.03291 1.01895 D33 0.00173 -0.00001 0.00000 -0.00304 -0.00304 -0.00130 D34 3.14016 0.00006 0.00000 0.00371 0.00373 -3.13930 D35 -3.13904 -0.00001 0.00001 -0.00907 -0.00911 3.13504 D36 -0.00061 0.00005 0.00000 -0.00233 -0.00235 -0.00296 D37 -0.01231 -0.00003 -0.00005 0.01191 0.01177 -0.00054 D38 -2.02714 0.00130 0.00006 0.05921 0.05854 -1.96860 D39 -2.15508 -0.00007 -0.00008 0.04928 0.04930 -2.10579 D40 2.11327 0.00125 0.00002 0.09658 0.09607 2.20934 D41 2.09606 -0.00063 -0.00006 0.03617 0.03629 2.13234 D42 0.08123 0.00069 0.00004 0.08348 0.08306 0.16429 D43 -0.01277 0.00017 0.00003 0.01756 0.01756 0.00479 D44 -2.01681 0.00102 -0.00009 0.04351 0.04275 -1.97406 D45 2.09623 -0.00046 0.00001 0.04031 0.04052 2.13675 D46 0.09219 0.00039 -0.00011 0.06626 0.06572 0.15790 D47 -2.15624 0.00018 -0.00001 0.05859 0.05873 -2.09750 D48 2.12291 0.00103 -0.00013 0.08454 0.08393 2.20684 Item Value Threshold Converged? Maximum Force 0.004858 0.000450 NO RMS Force 0.001376 0.000300 NO Maximum Displacement 0.153450 0.001800 NO RMS Displacement 0.037309 0.001200 NO Predicted change in Energy=-9.045643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.284820 -0.351620 0.066956 2 6 0 -1.884041 -0.378366 0.132911 3 6 0 -1.173737 0.818170 0.059340 4 6 0 -1.865543 2.052349 -0.058235 5 6 0 -3.256740 2.069512 -0.134080 6 6 0 -3.964230 0.860016 -0.069949 7 1 0 -3.842231 -1.285856 0.126522 8 1 0 -1.359922 -1.325754 0.245235 9 1 0 -3.791796 3.010692 -0.247004 10 1 0 -5.051976 0.871380 -0.131262 11 6 0 -1.004805 3.267371 -0.117181 12 6 0 0.311687 0.919868 0.118158 13 16 0 0.661486 2.661179 -0.003017 14 8 0 1.255768 3.082565 1.246864 15 8 0 1.336194 2.939112 -1.250091 16 1 0 -1.179441 3.832227 -1.056020 17 1 0 -1.249862 3.990039 0.686694 18 1 0 0.799377 0.328335 -0.682753 19 1 0 0.699842 0.478943 1.059876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402585 0.000000 3 C 2.413532 1.393428 0.000000 4 C 2.794475 2.438289 1.419724 0.000000 5 C 2.429626 2.819165 2.437656 1.393369 0.000000 6 C 1.395852 2.429388 2.793800 2.413770 1.402689 7 H 1.089519 2.158260 3.398867 3.883947 3.416021 8 H 2.164706 1.088514 2.160008 3.429188 3.907637 9 H 3.414783 3.907631 3.428590 2.159747 1.088512 10 H 2.158208 3.415766 3.883284 3.399025 2.158332 11 C 4.281293 3.758590 2.461358 1.490176 2.550758 12 C 3.814992 2.550853 1.490062 2.460479 3.757522 13 S 4.965399 3.966991 2.601656 2.599923 3.964813 14 O 5.814013 4.803888 3.527066 3.536554 4.826594 15 O 5.823856 4.825792 3.537338 3.529587 4.805906 16 H 4.816458 4.431604 3.213814 2.152737 2.876163 17 H 4.834784 4.448800 3.234211 2.165323 2.896490 18 H 4.207739 2.892312 2.164214 3.234818 4.448014 19 H 4.189660 2.875882 2.150918 3.210449 4.428316 6 7 8 9 10 6 C 0.000000 7 H 2.158298 0.000000 8 H 3.414579 2.485466 0.000000 9 H 2.164831 4.313049 4.996106 0.000000 10 H 1.089531 2.486685 4.312819 2.485579 0.000000 11 C 3.815205 5.370498 4.621066 2.801796 4.703250 12 C 4.280471 4.703224 2.802364 4.619898 5.369677 13 S 4.964465 5.989936 4.476981 4.473635 5.988611 14 O 5.824269 6.806457 5.222871 5.264476 6.824676 15 O 5.814626 6.823599 5.262521 5.225666 6.807055 16 H 4.190636 5.889281 5.322651 2.855490 4.961685 17 H 4.211573 5.905018 5.335228 2.879642 4.985093 18 H 4.832201 4.980468 2.873977 5.335147 5.902319 19 H 4.814072 4.961461 2.857131 5.319070 5.886954 11 12 13 14 15 11 C 0.000000 12 C 2.701723 0.000000 13 S 1.776802 1.780227 0.000000 14 O 2.646689 2.615822 1.446700 0.000000 15 O 2.621357 2.645575 1.444878 2.502365 0.000000 16 H 1.109494 3.476203 2.422639 3.434459 2.676516 17 H 1.108385 3.491077 2.427925 2.723138 3.397539 18 H 3.494693 1.108698 2.433767 3.393744 2.725106 19 H 3.473704 1.109916 2.427627 2.668871 3.434142 16 17 18 19 16 H 0.000000 17 H 1.751261 0.000000 18 H 4.041326 4.413938 0.000000 19 H 4.387851 4.033412 1.751955 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108463 -0.698162 -0.004703 2 6 0 -1.899789 -1.409709 -0.012081 3 6 0 -0.694973 -0.709667 -0.013166 4 6 0 -0.694665 0.709757 0.016011 5 6 0 -1.899667 1.409351 0.012206 6 6 0 -3.108367 0.697671 0.002591 7 1 0 -4.051621 -1.243593 -0.001603 8 1 0 -1.906073 -2.498205 -0.012177 9 1 0 -1.905959 2.497844 0.011696 10 1 0 -4.051535 1.243092 -0.002570 11 6 0 0.650401 1.351135 0.023561 12 6 0 0.650357 -1.350231 -0.020327 13 16 0 1.807218 0.002738 -0.001484 14 8 0 2.531471 -0.049923 1.249765 15 8 0 2.531849 0.044378 -1.250822 16 1 0 0.774526 2.023095 -0.850532 17 1 0 0.790018 2.014280 0.900638 18 1 0 0.786509 -2.017969 -0.894856 19 1 0 0.773083 -2.018861 0.857047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5198472 0.6781350 0.6019543 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1097914482 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.013916 0.000048 -0.000153 Ang= -1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101446920386 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062700 0.000094213 0.000319767 2 6 -0.000325579 0.000370077 -0.000071231 3 6 -0.000889408 0.000016405 0.001191820 4 6 -0.000749341 -0.000926885 -0.001318824 5 6 0.000043896 -0.000415920 0.000097631 6 6 0.000100460 0.000083781 -0.000323291 7 1 -0.000059409 0.000090185 -0.000216260 8 1 0.000070379 0.000102257 -0.000457742 9 1 0.000079058 -0.000006269 0.000470131 10 1 0.000057759 -0.000081764 0.000220143 11 6 -0.000525927 -0.000231366 0.000023340 12 6 -0.001187912 -0.000099610 -0.000502948 13 16 -0.000026946 -0.002881405 0.001937380 14 8 0.000530313 0.002297524 -0.001190021 15 8 0.002038837 0.000399343 -0.000185258 16 1 0.000090781 0.001030370 -0.000359982 17 1 -0.000404316 0.000000769 0.000419750 18 1 -0.000075583 0.000132680 -0.000151176 19 1 0.001170239 0.000025616 0.000096769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881405 RMS 0.000783187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001704536 RMS 0.000481697 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 14 13 15 16 DE= -4.88D-04 DEPred=-9.05D-04 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 1.8933D+00 9.4600D-01 Trust test= 5.39D-01 RLast= 3.15D-01 DXMaxT set to 1.13D+00 ITU= 1 0 -1 0 1 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00678 0.01166 0.01512 0.02148 Eigenvalues --- 0.02154 0.02155 0.02156 0.02156 0.02168 Eigenvalues --- 0.02867 0.04469 0.04959 0.05819 0.06360 Eigenvalues --- 0.06743 0.08366 0.08825 0.08895 0.09892 Eigenvalues --- 0.10790 0.14733 0.16000 0.16001 0.16002 Eigenvalues --- 0.16010 0.17891 0.22000 0.22533 0.22555 Eigenvalues --- 0.23845 0.24665 0.24889 0.26557 0.27855 Eigenvalues --- 0.31089 0.32219 0.33665 0.33715 0.33725 Eigenvalues --- 0.33726 0.36480 0.37190 0.37230 0.40357 Eigenvalues --- 0.42283 0.44504 0.45300 0.46365 0.46469 Eigenvalues --- 0.52122 RFO step: Lambda=-1.46884933D-04 EMin= 2.32396382D-03 Quartic linear search produced a step of -0.29364. Iteration 1 RMS(Cart)= 0.01065444 RMS(Int)= 0.00014080 Iteration 2 RMS(Cart)= 0.00012846 RMS(Int)= 0.00006723 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65050 -0.00015 0.00004 -0.00026 -0.00022 2.65028 R2 2.63778 -0.00035 -0.00020 -0.00034 -0.00055 2.63723 R3 2.05889 -0.00006 -0.00015 -0.00004 -0.00019 2.05870 R4 2.63320 -0.00025 -0.00033 -0.00014 -0.00046 2.63273 R5 2.05699 -0.00010 -0.00013 -0.00014 -0.00027 2.05672 R6 2.68289 -0.00064 -0.00045 0.00015 -0.00026 2.68264 R7 2.81581 0.00083 0.00010 0.00184 0.00196 2.81777 R8 2.63309 -0.00017 -0.00032 -0.00002 -0.00034 2.63274 R9 2.81602 0.00072 0.00020 0.00097 0.00118 2.81721 R10 2.65070 -0.00030 -0.00001 -0.00049 -0.00050 2.65020 R11 2.05699 -0.00009 -0.00012 -0.00012 -0.00024 2.05675 R12 2.05892 -0.00007 -0.00015 -0.00006 -0.00021 2.05870 R13 3.35767 0.00170 0.00674 -0.00042 0.00628 3.36395 R14 2.09664 0.00081 -0.00233 0.00258 0.00026 2.09690 R15 2.09454 0.00039 0.00536 -0.00240 0.00297 2.09751 R16 3.36414 0.00043 0.00444 -0.00429 0.00012 3.36426 R17 2.09514 0.00001 0.00501 -0.00289 0.00212 2.09725 R18 2.09744 0.00048 -0.00240 0.00190 -0.00050 2.09694 R19 2.73387 -0.00014 -0.00184 0.00098 -0.00085 2.73301 R20 2.73042 0.00119 0.00221 -0.00005 0.00216 2.73258 A1 2.10281 -0.00007 -0.00006 0.00000 -0.00007 2.10275 A2 2.08522 0.00015 0.00031 0.00046 0.00077 2.08599 A3 2.09515 -0.00008 -0.00025 -0.00046 -0.00070 2.09445 A4 2.08316 0.00018 0.00009 0.00059 0.00066 2.08382 A5 2.09709 0.00002 0.00029 0.00000 0.00029 2.09738 A6 2.10293 -0.00021 -0.00037 -0.00058 -0.00095 2.10198 A7 2.09723 -0.00017 -0.00010 -0.00048 -0.00066 2.09658 A8 2.17085 0.00022 0.00168 -0.00020 0.00142 2.17227 A9 2.01496 -0.00005 -0.00155 0.00080 -0.00063 2.01433 A10 2.09640 0.00009 0.00018 0.00019 0.00030 2.09670 A11 2.01597 -0.00025 -0.00206 0.00021 -0.00174 2.01423 A12 2.17064 0.00017 0.00193 -0.00025 0.00162 2.17225 A13 2.08344 0.00011 -0.00001 0.00038 0.00036 2.08381 A14 2.10259 -0.00013 -0.00032 -0.00030 -0.00061 2.10198 A15 2.09714 0.00001 0.00033 -0.00007 0.00026 2.09740 A16 2.10303 -0.00014 -0.00012 -0.00019 -0.00032 2.10271 A17 2.09499 -0.00003 -0.00021 -0.00029 -0.00049 2.09449 A18 2.08517 0.00017 0.00034 0.00048 0.00082 2.08599 A19 1.83482 0.00060 0.00543 -0.00244 0.00309 1.83791 A20 1.93656 -0.00006 0.00447 0.00483 0.00944 1.94600 A21 1.95543 -0.00021 -0.00638 -0.00053 -0.00701 1.94842 A22 1.95592 -0.00011 0.00334 -0.00067 0.00276 1.95868 A23 1.96404 -0.00018 -0.00505 0.00037 -0.00475 1.95929 A24 1.82035 -0.00007 -0.00211 -0.00133 -0.00345 1.81690 A25 1.83377 0.00078 0.00579 -0.00208 0.00381 1.83757 A26 1.95366 -0.00005 -0.00606 0.00135 -0.00482 1.94884 A27 1.93372 0.00027 0.00536 0.00688 0.01238 1.94610 A28 1.96738 -0.00041 -0.00533 -0.00263 -0.00804 1.95934 A29 1.95801 -0.00059 0.00289 -0.00273 0.00026 1.95827 A30 1.82051 -0.00003 -0.00291 -0.00049 -0.00344 1.81708 A31 1.72523 -0.00108 -0.00792 0.00346 -0.00449 1.72074 A32 1.91917 -0.00046 -0.01201 0.00181 -0.01033 1.90885 A33 1.91628 -0.00019 -0.00957 0.00038 -0.00929 1.90700 A34 2.09189 -0.00096 -0.00286 -0.01169 -0.01466 2.07723 A35 4.01106 -0.00142 -0.01487 -0.00988 -0.02498 3.98608 A36 4.00817 -0.00115 -0.01242 -0.01131 -0.02394 3.98423 A37 4.07245 -0.00019 -0.00391 0.00432 0.00040 4.07285 A38 4.09048 -0.00133 -0.01549 0.00095 -0.01451 4.07597 D1 -0.00090 0.00000 0.00079 -0.00010 0.00070 -0.00020 D2 3.13567 0.00013 0.00243 0.00158 0.00404 3.13971 D3 -3.13923 -0.00004 -0.00106 0.00068 -0.00038 -3.13962 D4 -0.00266 0.00008 0.00059 0.00236 0.00296 0.00030 D5 -0.00791 0.00014 -0.00149 0.00760 0.00609 -0.00181 D6 3.13007 0.00018 0.00050 0.00711 0.00761 3.13768 D7 3.13041 0.00018 0.00036 0.00682 0.00718 3.13759 D8 -0.01480 0.00022 0.00236 0.00633 0.00870 -0.00611 D9 0.01863 -0.00026 0.00049 -0.01498 -0.01447 0.00415 D10 3.14129 -0.00008 0.00909 -0.00735 0.00178 -3.14012 D11 -3.11793 -0.00039 -0.00116 -0.01666 -0.01782 -3.13575 D12 0.00473 -0.00020 0.00744 -0.00904 -0.00158 0.00316 D13 -0.02793 0.00039 -0.00108 0.02287 0.02175 -0.00617 D14 3.13294 0.00024 -0.00948 0.01467 0.00511 3.13805 D15 3.13097 0.00022 -0.00893 0.01590 0.00690 3.13787 D16 0.00865 0.00007 -0.01732 0.00771 -0.00974 -0.00110 D17 -3.13168 -0.00015 0.00513 -0.01192 -0.00686 -3.13854 D18 1.01067 -0.00013 0.01142 -0.00813 0.00327 1.01394 D19 -1.01341 -0.00023 0.01546 -0.01270 0.00272 -1.01069 D20 -0.00822 0.00003 0.01336 -0.00462 0.00870 0.00048 D21 -2.14906 0.00005 0.01965 -0.00083 0.01883 -2.13023 D22 2.11005 -0.00006 0.02369 -0.00541 0.01828 2.12833 D23 0.01901 -0.00025 0.00039 -0.01528 -0.01488 0.00413 D24 -3.11731 -0.00038 -0.00140 -0.01712 -0.01853 -3.13584 D25 3.13953 -0.00009 0.00960 -0.00632 0.00332 -3.14034 D26 0.00321 -0.00022 0.00781 -0.00816 -0.00033 0.00288 D27 -0.00438 -0.00013 0.01213 -0.00660 0.00550 0.00112 D28 2.11357 0.00008 0.02228 -0.00625 0.01604 2.12961 D29 -2.14284 -0.00018 0.01848 -0.00516 0.01333 -2.12950 D30 -3.12578 -0.00029 0.00331 -0.01519 -0.01194 -3.13772 D31 -1.00782 -0.00008 0.01347 -0.01484 -0.00141 -1.00923 D32 1.01895 -0.00034 0.00966 -0.01375 -0.00411 1.01484 D33 -0.00130 -0.00001 0.00089 0.00023 0.00112 -0.00018 D34 -3.13930 -0.00005 -0.00109 0.00071 -0.00039 -3.13969 D35 3.13504 0.00013 0.00267 0.00206 0.00475 3.13979 D36 -0.00296 0.00008 0.00069 0.00255 0.00325 0.00029 D37 -0.00054 0.00013 -0.00346 0.00325 -0.00017 -0.00071 D38 -1.96860 -0.00103 -0.01719 -0.00563 -0.02264 -1.99124 D39 -2.10579 -0.00012 -0.01448 -0.00069 -0.01518 -2.12097 D40 2.20934 -0.00129 -0.02821 -0.00957 -0.03766 2.17168 D41 2.13234 0.00016 -0.01066 0.00121 -0.00948 2.12286 D42 0.16429 -0.00100 -0.02439 -0.00767 -0.03196 0.13233 D43 0.00479 -0.00009 -0.00516 0.00053 -0.00462 0.00017 D44 -1.97406 -0.00068 -0.01255 -0.00440 -0.01677 -1.99083 D45 2.13675 0.00012 -0.01190 -0.00072 -0.01268 2.12407 D46 0.15790 -0.00046 -0.01930 -0.00564 -0.02482 0.13308 D47 -2.09750 -0.00059 -0.01725 -0.00500 -0.02227 -2.11977 D48 2.20684 -0.00117 -0.02464 -0.00992 -0.03442 2.17242 Item Value Threshold Converged? Maximum Force 0.001705 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.066308 0.001800 NO RMS Displacement 0.010643 0.001200 NO Predicted change in Energy=-1.858881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.287743 -0.352738 0.065116 2 6 0 -1.887130 -0.379322 0.132128 3 6 0 -1.176497 0.817100 0.064801 4 6 0 -1.867898 2.050092 -0.065315 5 6 0 -3.259299 2.067874 -0.133585 6 6 0 -3.967182 0.859019 -0.067545 7 1 0 -3.845540 -1.286944 0.119435 8 1 0 -1.362433 -1.327039 0.237355 9 1 0 -3.794134 3.009933 -0.238740 10 1 0 -5.055153 0.870404 -0.122533 11 6 0 -1.004912 3.264359 -0.122804 12 6 0 0.309900 0.920030 0.123120 13 16 0 0.665045 2.660184 -0.000056 14 8 0 1.250643 3.117654 1.240683 15 8 0 1.360680 2.918412 -1.241178 16 1 0 -1.175278 3.840510 -1.055706 17 1 0 -1.253145 3.981581 0.687117 18 1 0 0.793163 0.333984 -0.686017 19 1 0 0.712120 0.475069 1.056690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402467 0.000000 3 C 2.413686 1.393183 0.000000 4 C 2.794023 2.437500 1.419589 0.000000 5 C 2.428920 2.818194 2.437592 1.393188 0.000000 6 C 1.395562 2.428986 2.794136 2.413640 1.402423 7 H 1.089416 2.158543 3.399085 3.883428 3.415040 8 H 2.164658 1.088369 2.159092 3.428136 3.906549 9 H 3.414136 3.906566 3.428218 2.159111 1.088386 10 H 2.157551 3.415118 3.883543 3.399049 2.158506 11 C 4.281357 3.757620 2.460429 1.490803 2.552245 12 C 3.816587 2.552516 1.491098 2.460762 3.758008 13 S 4.970561 3.971104 2.606231 2.606198 3.971037 14 O 5.832883 4.827355 3.544892 3.545506 4.830138 15 O 5.832209 4.827969 3.543777 3.544058 4.826425 16 H 4.827223 4.441246 3.224368 2.160138 2.887160 17 H 4.828333 4.441556 3.226002 2.162111 2.891450 18 H 4.205898 2.891737 2.162566 3.226692 4.442297 19 H 4.203258 2.888061 2.160486 3.224295 4.441390 6 7 8 9 10 6 C 0.000000 7 H 2.157525 0.000000 8 H 3.414166 2.486229 0.000000 9 H 2.164645 4.312086 4.994914 0.000000 10 H 1.089419 2.485128 4.312129 2.486213 0.000000 11 C 3.816249 5.370494 4.619358 2.803201 4.704835 12 C 4.281765 4.705149 2.803402 4.619712 5.370903 13 S 4.970541 5.994954 4.479394 4.479238 5.994912 14 O 5.834261 6.828526 5.252630 5.258334 6.831658 15 O 5.831349 6.829422 5.255973 5.252177 6.827050 16 H 4.202438 5.899326 5.330159 2.866304 4.974512 17 H 4.205462 5.899163 5.328759 2.873663 4.978978 18 H 4.828981 4.979330 2.873710 5.329546 5.899836 19 H 4.827752 4.975480 2.867519 5.330103 5.899855 11 12 13 14 15 11 C 0.000000 12 C 2.699090 0.000000 13 S 1.780126 1.780291 0.000000 14 O 2.639725 2.638844 1.446249 0.000000 15 O 2.639406 2.637987 1.446020 2.492275 0.000000 16 H 1.109631 3.482038 2.427829 3.417750 2.704764 17 H 1.109954 3.483432 2.428528 2.705875 3.417708 18 H 3.483874 1.109818 2.428614 3.416179 2.703617 19 H 3.481313 1.109650 2.427685 2.703168 3.416248 16 17 18 19 16 H 0.000000 17 H 1.750256 0.000000 18 H 4.038212 4.402026 0.000000 19 H 4.398941 4.036641 1.750286 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112505 -0.698081 0.000717 2 6 0 -1.903712 -1.409229 0.000648 3 6 0 -0.698848 -0.709759 -0.001312 4 6 0 -0.699134 0.709827 0.001882 5 6 0 -1.904196 1.408965 -0.000448 6 6 0 -3.112740 0.697480 -0.000912 7 1 0 -4.055842 -1.242996 0.004122 8 1 0 -1.909366 -2.497579 0.003698 9 1 0 -1.910151 2.497330 -0.003420 10 1 0 -4.056240 1.242116 -0.004538 11 6 0 0.647357 1.349710 0.004147 12 6 0 0.648099 -1.349369 -0.003400 13 16 0 1.808706 0.000600 -0.000095 14 8 0 2.543523 -0.003651 1.245563 15 8 0 2.541465 0.002791 -1.246704 16 1 0 0.780216 2.020607 -0.869654 17 1 0 0.781706 2.017379 0.880598 18 1 0 0.782908 -2.017593 -0.879185 19 1 0 0.781635 -2.019251 0.871100 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5266859 0.6756447 0.5998670 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9345362236 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007503 -0.000056 -0.000075 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101639462289 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069245 -0.000101502 0.000217969 2 6 0.000032488 0.000128493 0.000030079 3 6 0.000242196 0.000293127 0.000162611 4 6 0.000336834 -0.000136447 -0.000171432 5 6 0.000135813 -0.000009556 -0.000024779 6 6 -0.000062445 0.000084332 -0.000208080 7 1 -0.000012473 -0.000010458 -0.000108342 8 1 0.000044971 -0.000010168 -0.000123332 9 1 0.000018475 0.000034914 0.000119775 10 1 -0.000014158 -0.000010023 0.000104530 11 6 0.000142355 -0.000076583 -0.000021268 12 6 -0.000354072 0.000227906 0.000161338 13 16 -0.000904069 -0.000855579 0.000105692 14 8 0.000148141 0.000201857 -0.000058741 15 8 0.000272004 0.000311975 -0.000127959 16 1 -0.000008034 0.000141164 -0.000115323 17 1 -0.000043513 -0.000129166 -0.000011733 18 1 -0.000139471 0.000017253 -0.000017144 19 1 0.000095712 -0.000101538 0.000086137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904069 RMS 0.000217107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516005 RMS 0.000111475 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 13 15 16 17 DE= -1.93D-04 DEPred=-1.86D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.8933D+00 3.2716D-01 Trust test= 1.04D+00 RLast= 1.09D-01 DXMaxT set to 1.13D+00 ITU= 1 1 0 -1 0 1 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00692 0.01166 0.01456 0.02098 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02156 Eigenvalues --- 0.02682 0.04436 0.05015 0.05954 0.06335 Eigenvalues --- 0.06736 0.08407 0.08893 0.08910 0.09957 Eigenvalues --- 0.10837 0.14729 0.15992 0.16000 0.16001 Eigenvalues --- 0.16004 0.17825 0.22000 0.22425 0.22559 Eigenvalues --- 0.23959 0.24686 0.24996 0.26704 0.27866 Eigenvalues --- 0.31880 0.32104 0.33684 0.33717 0.33726 Eigenvalues --- 0.33727 0.36528 0.37187 0.37230 0.40326 Eigenvalues --- 0.42282 0.44595 0.45339 0.46366 0.46473 Eigenvalues --- 0.53105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-3.25556375D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07198 -0.07198 Iteration 1 RMS(Cart)= 0.00220111 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65028 -0.00003 -0.00002 -0.00004 -0.00005 2.65023 R2 2.63723 0.00008 -0.00004 0.00032 0.00028 2.63751 R3 2.05870 0.00001 -0.00001 0.00005 0.00003 2.05873 R4 2.63273 -0.00012 -0.00003 -0.00016 -0.00020 2.63254 R5 2.05672 0.00002 -0.00002 0.00010 0.00008 2.05680 R6 2.68264 -0.00029 -0.00002 -0.00073 -0.00075 2.68189 R7 2.81777 -0.00052 0.00014 -0.00169 -0.00155 2.81622 R8 2.63274 -0.00011 -0.00002 -0.00014 -0.00016 2.63258 R9 2.81721 -0.00028 0.00009 -0.00074 -0.00065 2.81656 R10 2.65020 0.00002 -0.00004 0.00009 0.00005 2.65025 R11 2.05675 0.00001 -0.00002 0.00007 0.00005 2.05680 R12 2.05870 0.00001 -0.00002 0.00005 0.00003 2.05873 R13 3.36395 -0.00031 0.00045 -0.00213 -0.00167 3.36228 R14 2.09690 0.00017 0.00002 0.00033 0.00035 2.09725 R15 2.09751 -0.00008 0.00021 -0.00040 -0.00019 2.09732 R16 3.36426 -0.00027 0.00001 -0.00115 -0.00114 3.36312 R17 2.09725 -0.00006 0.00015 -0.00020 -0.00005 2.09720 R18 2.09694 0.00015 -0.00004 0.00037 0.00034 2.09727 R19 2.73301 0.00007 -0.00006 -0.00034 -0.00040 2.73261 R20 2.73258 0.00030 0.00016 0.00101 0.00117 2.73375 A1 2.10275 -0.00007 0.00000 -0.00020 -0.00021 2.10254 A2 2.08599 0.00005 0.00006 0.00018 0.00023 2.08622 A3 2.09445 0.00002 -0.00005 0.00003 -0.00002 2.09443 A4 2.08382 0.00002 0.00005 0.00005 0.00009 2.08392 A5 2.09738 0.00002 0.00002 0.00017 0.00019 2.09758 A6 2.10198 -0.00005 -0.00007 -0.00022 -0.00029 2.10169 A7 2.09658 0.00006 -0.00005 0.00024 0.00019 2.09676 A8 2.17227 -0.00012 0.00010 -0.00045 -0.00035 2.17192 A9 2.01433 0.00006 -0.00005 0.00021 0.00017 2.01450 A10 2.09670 0.00002 0.00002 -0.00003 -0.00002 2.09668 A11 2.01423 0.00009 -0.00013 0.00049 0.00037 2.01459 A12 2.17225 -0.00011 0.00012 -0.00045 -0.00034 2.17191 A13 2.08381 0.00002 0.00003 0.00011 0.00013 2.08393 A14 2.10198 -0.00005 -0.00004 -0.00026 -0.00030 2.10168 A15 2.09740 0.00002 0.00002 0.00015 0.00017 2.09757 A16 2.10271 -0.00006 -0.00002 -0.00014 -0.00016 2.10254 A17 2.09449 0.00001 -0.00004 -0.00004 -0.00007 2.09442 A18 2.08599 0.00005 0.00006 0.00018 0.00024 2.08623 A19 1.83791 -0.00017 0.00022 -0.00104 -0.00082 1.83709 A20 1.94600 0.00008 0.00068 0.00064 0.00131 1.94731 A21 1.94842 -0.00001 -0.00050 -0.00070 -0.00120 1.94721 A22 1.95868 0.00006 0.00020 0.00024 0.00043 1.95911 A23 1.95929 0.00007 -0.00034 0.00032 -0.00002 1.95927 A24 1.81690 -0.00001 -0.00025 0.00058 0.00034 1.81723 A25 1.83757 -0.00008 0.00027 -0.00080 -0.00053 1.83704 A26 1.94884 -0.00006 -0.00035 -0.00129 -0.00164 1.94720 A27 1.94610 0.00004 0.00089 0.00032 0.00121 1.94731 A28 1.95934 0.00004 -0.00058 0.00036 -0.00022 1.95912 A29 1.95827 0.00006 0.00002 0.00096 0.00097 1.95924 A30 1.81708 0.00000 -0.00025 0.00047 0.00023 1.81730 A31 1.72074 0.00009 -0.00032 0.00114 0.00082 1.72155 A32 1.90885 0.00012 -0.00074 0.00015 -0.00059 1.90825 A33 1.90700 0.00029 -0.00067 0.00205 0.00139 1.90839 A34 2.07723 -0.00027 -0.00106 -0.00137 -0.00242 2.07481 A35 3.98608 -0.00016 -0.00180 -0.00122 -0.00301 3.98306 A36 3.98423 0.00002 -0.00172 0.00069 -0.00103 3.98320 A37 4.07285 0.00026 0.00003 0.00225 0.00227 4.07512 A38 4.07597 0.00004 -0.00104 0.00011 -0.00094 4.07503 D1 -0.00020 0.00001 0.00005 0.00059 0.00064 0.00043 D2 3.13971 0.00005 0.00029 0.00217 0.00246 -3.14102 D3 -3.13962 -0.00003 -0.00003 -0.00152 -0.00155 -3.14117 D4 0.00030 0.00001 0.00021 0.00005 0.00027 0.00056 D5 -0.00181 0.00002 0.00044 0.00064 0.00107 -0.00074 D6 3.13768 0.00006 0.00055 0.00257 0.00312 3.14080 D7 3.13759 0.00006 0.00052 0.00276 0.00327 3.14086 D8 -0.00611 0.00010 0.00063 0.00469 0.00532 -0.00079 D9 0.00415 -0.00006 -0.00104 -0.00296 -0.00400 0.00015 D10 -3.14012 -0.00003 0.00013 -0.00105 -0.00092 -3.14105 D11 -3.13575 -0.00010 -0.00128 -0.00454 -0.00583 -3.14158 D12 0.00316 -0.00007 -0.00011 -0.00263 -0.00275 0.00041 D13 -0.00617 0.00009 0.00157 0.00417 0.00573 -0.00044 D14 3.13805 0.00005 0.00037 0.00239 0.00276 3.14081 D15 3.13787 0.00005 0.00050 0.00242 0.00292 3.14079 D16 -0.00110 0.00002 -0.00070 0.00065 -0.00005 -0.00115 D17 -3.13854 -0.00005 -0.00049 -0.00218 -0.00268 -3.14122 D18 1.01394 -0.00002 0.00024 -0.00137 -0.00113 1.01281 D19 -1.01069 0.00000 0.00020 -0.00134 -0.00114 -1.01184 D20 0.00048 -0.00002 0.00063 -0.00035 0.00027 0.00076 D21 -2.13023 0.00001 0.00136 0.00046 0.00182 -2.12841 D22 2.12833 0.00003 0.00132 0.00048 0.00180 2.13013 D23 0.00413 -0.00006 -0.00107 -0.00292 -0.00400 0.00014 D24 -3.13584 -0.00010 -0.00133 -0.00440 -0.00573 -3.14157 D25 -3.14034 -0.00002 0.00024 -0.00098 -0.00074 -3.14107 D26 0.00288 -0.00006 -0.00002 -0.00245 -0.00247 0.00041 D27 0.00112 -0.00001 0.00040 -0.00059 -0.00020 0.00092 D28 2.12961 0.00000 0.00115 -0.00060 0.00055 2.13016 D29 -2.12950 0.00002 0.00096 0.00008 0.00104 -2.12846 D30 -3.13772 -0.00005 -0.00086 -0.00246 -0.00332 -3.14104 D31 -1.00923 -0.00003 -0.00010 -0.00247 -0.00257 -1.01179 D32 1.01484 -0.00001 -0.00030 -0.00178 -0.00208 1.01277 D33 -0.00018 0.00001 0.00008 0.00055 0.00063 0.00045 D34 -3.13969 -0.00003 -0.00003 -0.00137 -0.00140 -3.14109 D35 3.13979 0.00005 0.00034 0.00202 0.00236 -3.14103 D36 0.00029 0.00001 0.00023 0.00009 0.00033 0.00061 D37 -0.00071 0.00000 -0.00001 0.00033 0.00031 -0.00039 D38 -1.99124 -0.00002 -0.00163 0.00047 -0.00117 -1.99241 D39 -2.12097 -0.00002 -0.00109 0.00008 -0.00101 -2.12198 D40 2.17168 -0.00004 -0.00271 0.00022 -0.00249 2.16920 D41 2.12286 -0.00009 -0.00068 -0.00102 -0.00170 2.12116 D42 0.13233 -0.00011 -0.00230 -0.00088 -0.00318 0.12915 D43 0.00017 0.00001 -0.00033 -0.00001 -0.00034 -0.00017 D44 -1.99083 -0.00001 -0.00121 -0.00022 -0.00143 -1.99225 D45 2.12407 -0.00009 -0.00091 -0.00190 -0.00282 2.12126 D46 0.13308 -0.00011 -0.00179 -0.00212 -0.00391 0.12917 D47 -2.11977 -0.00002 -0.00160 -0.00043 -0.00203 -2.12180 D48 2.17242 -0.00005 -0.00248 -0.00064 -0.00312 2.16930 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.008370 0.001800 NO RMS Displacement 0.002201 0.001200 NO Predicted change in Energy=-5.767075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.287415 -0.352795 0.064587 2 6 0 -1.886811 -0.379197 0.131286 3 6 0 -1.176391 0.817342 0.065994 4 6 0 -1.867325 2.049872 -0.066629 5 6 0 -3.258749 2.067981 -0.132572 6 6 0 -3.966922 0.859261 -0.066544 7 1 0 -3.845160 -1.287225 0.115846 8 1 0 -1.361606 -1.327062 0.233010 9 1 0 -3.793382 3.010562 -0.234311 10 1 0 -5.055060 0.870894 -0.118385 11 6 0 -1.004778 3.263969 -0.125306 12 6 0 0.309170 0.919867 0.125371 13 16 0 0.663870 2.659351 0.000180 14 8 0 1.248112 3.120204 1.240058 15 8 0 1.362503 2.917865 -1.239920 16 1 0 -1.173932 3.839973 -1.058742 17 1 0 -1.254079 3.981049 0.684275 18 1 0 0.791231 0.333389 -0.684131 19 1 0 0.711931 0.474862 1.058899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402440 0.000000 3 C 2.413637 1.393078 0.000000 4 C 2.794044 2.437196 1.419193 0.000000 5 C 2.428960 2.817892 2.437158 1.393103 0.000000 6 C 1.395710 2.428946 2.793991 2.413682 1.402452 7 H 1.089434 2.158676 3.399120 3.883471 3.415113 8 H 2.164787 1.088410 2.158859 3.427714 3.906292 9 H 3.414310 3.906295 3.427688 2.158875 1.088413 10 H 2.157653 3.415094 3.883419 3.399165 2.158692 11 C 4.281060 3.757191 2.460087 1.490457 2.551632 12 C 3.815597 2.551457 1.490277 2.459858 3.756959 13 S 4.968885 3.969375 2.604589 2.604395 3.969166 14 O 5.832191 4.827310 3.543982 3.543866 4.827326 15 O 5.832725 4.827925 3.544515 3.544264 4.827472 16 H 4.827834 4.441369 3.225110 2.160913 2.888634 17 H 4.827076 4.440483 3.224491 2.160873 2.888904 18 H 4.203187 2.888701 2.160656 3.224212 4.440198 19 H 4.203384 2.888485 2.160766 3.224908 4.441163 6 7 8 9 10 6 C 0.000000 7 H 2.157660 0.000000 8 H 3.414296 2.486635 0.000000 9 H 2.164799 4.312338 4.994688 0.000000 10 H 1.089435 2.485197 4.312320 2.486654 0.000000 11 C 3.815805 5.370223 4.618797 2.802216 4.704428 12 C 4.280825 4.704232 2.802100 4.618583 5.369989 13 S 4.968803 5.993345 4.477528 4.477212 5.993229 14 O 5.832293 6.828667 5.253851 5.253804 6.828964 15 O 5.832446 6.829394 5.254493 5.253855 6.828839 16 H 4.203557 5.899430 5.329362 2.868646 4.976229 17 H 4.203427 5.898433 5.328344 2.869443 4.976422 18 H 4.826797 4.976191 2.869313 5.328065 5.898144 19 H 4.827634 4.976081 2.868550 5.329167 5.899240 11 12 13 14 15 11 C 0.000000 12 C 2.698910 0.000000 13 S 1.779240 1.779689 0.000000 14 O 2.638257 2.639247 1.446037 0.000000 15 O 2.639351 2.639228 1.446639 2.490846 0.000000 16 H 1.109818 3.482634 2.427488 3.415970 2.704924 17 H 1.109854 3.482378 2.427632 2.703870 3.417512 18 H 3.482274 1.109790 2.427880 3.417248 2.704582 19 H 3.482607 1.109829 2.428001 2.705206 3.417027 16 17 18 19 16 H 0.000000 17 H 1.750553 0.000000 18 H 4.037119 4.400142 0.000000 19 H 4.400552 4.037188 1.750559 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112244 -0.697698 0.000309 2 6 0 -1.903513 -1.408897 0.000386 3 6 0 -0.698637 -0.709654 0.000137 4 6 0 -0.698458 0.709538 -0.000005 5 6 0 -1.903239 1.408995 -0.000424 6 6 0 -3.112112 0.698012 -0.000535 7 1 0 -4.055755 -1.242357 0.000908 8 1 0 -1.909016 -2.497293 0.000510 9 1 0 -1.908544 2.497395 -0.000560 10 1 0 -4.055527 1.242839 -0.001339 11 6 0 0.647695 1.349331 0.000789 12 6 0 0.647254 -1.349579 -0.000484 13 16 0 1.807416 -0.000018 0.000087 14 8 0 2.542651 -0.000053 1.245259 15 8 0 2.542983 0.000034 -1.245588 16 1 0 0.781710 2.019052 -0.873974 17 1 0 0.781140 2.017882 0.876578 18 1 0 0.780706 -2.018067 -0.876239 19 1 0 0.781070 -2.019305 0.874319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276900 0.6759263 0.6000656 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9668921341 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000558 0.000061 0.000067 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101644714433 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038736 -0.000028334 -0.000004822 2 6 -0.000111899 -0.000076447 0.000000308 3 6 -0.000092159 0.000008515 -0.000039126 4 6 -0.000062894 -0.000011434 0.000036896 5 6 -0.000098742 -0.000048843 0.000000065 6 6 0.000002279 0.000057860 0.000001141 7 1 -0.000001227 0.000011183 -0.000014118 8 1 0.000005981 -0.000007635 0.000008834 9 1 -0.000003077 0.000006442 -0.000008277 10 1 0.000010170 -0.000004602 0.000016392 11 6 -0.000010880 0.000009395 -0.000065149 12 6 0.000144300 0.000135268 0.000043331 13 16 0.000042942 -0.000148257 -0.000388915 14 8 0.000188385 0.000092777 0.000300429 15 8 -0.000083641 -0.000017134 0.000143967 16 1 -0.000038762 0.000062781 -0.000041545 17 1 -0.000024987 0.000052554 0.000019668 18 1 0.000055233 -0.000056995 -0.000034269 19 1 0.000040244 -0.000037094 0.000025188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388915 RMS 0.000089607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363279 RMS 0.000054784 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 DE= -5.25D-06 DEPred=-5.77D-06 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 1.8933D+00 5.8118D-02 Trust test= 9.11D-01 RLast= 1.94D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 0 -1 0 1 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00666 0.01166 0.01421 0.02002 Eigenvalues --- 0.02153 0.02154 0.02155 0.02156 0.02165 Eigenvalues --- 0.02566 0.04438 0.05109 0.06013 0.06319 Eigenvalues --- 0.06738 0.08441 0.08875 0.08938 0.09953 Eigenvalues --- 0.10841 0.14774 0.15949 0.16000 0.16001 Eigenvalues --- 0.16006 0.17687 0.22000 0.22217 0.22559 Eigenvalues --- 0.23963 0.24686 0.25290 0.27752 0.28870 Eigenvalues --- 0.32193 0.33620 0.33694 0.33716 0.33726 Eigenvalues --- 0.34127 0.36671 0.37203 0.37231 0.41048 Eigenvalues --- 0.42313 0.45005 0.45445 0.46401 0.46477 Eigenvalues --- 0.53050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-5.69876373D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88813 0.12710 -0.01523 Iteration 1 RMS(Cart)= 0.00060483 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65023 -0.00002 0.00000 -0.00004 -0.00003 2.65019 R2 2.63751 0.00002 -0.00004 0.00008 0.00004 2.63755 R3 2.05873 -0.00001 -0.00001 -0.00001 -0.00002 2.05871 R4 2.63254 0.00011 0.00002 0.00019 0.00021 2.63274 R5 2.05680 0.00001 -0.00001 0.00005 0.00003 2.05683 R6 2.68189 0.00007 0.00008 0.00009 0.00017 2.68205 R7 2.81622 0.00023 0.00020 0.00044 0.00065 2.81686 R8 2.63258 0.00008 0.00001 0.00012 0.00013 2.63272 R9 2.81656 0.00011 0.00009 0.00021 0.00030 2.81686 R10 2.65025 -0.00004 -0.00001 -0.00005 -0.00006 2.65019 R11 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05683 R12 2.05873 -0.00001 -0.00001 -0.00002 -0.00002 2.05871 R13 3.36228 0.00017 0.00028 0.00033 0.00062 3.36289 R14 2.09725 0.00007 -0.00004 0.00031 0.00027 2.09752 R15 2.09732 0.00005 0.00007 0.00004 0.00011 2.09743 R16 3.36312 -0.00002 0.00013 -0.00041 -0.00028 3.36285 R17 2.09720 0.00008 0.00004 0.00012 0.00016 2.09735 R18 2.09727 0.00005 -0.00005 0.00024 0.00019 2.09746 R19 2.73261 0.00036 0.00003 0.00097 0.00100 2.73361 R20 2.73375 -0.00017 -0.00010 -0.00054 -0.00064 2.73311 A1 2.10254 0.00002 0.00002 0.00000 0.00003 2.10256 A2 2.08622 0.00000 -0.00001 0.00006 0.00005 2.08627 A3 2.09443 -0.00002 -0.00001 -0.00006 -0.00007 2.09436 A4 2.08392 0.00000 0.00000 0.00005 0.00005 2.08396 A5 2.09758 0.00000 -0.00002 0.00002 0.00000 2.09758 A6 2.10169 0.00000 0.00002 -0.00007 -0.00005 2.10164 A7 2.09676 -0.00004 -0.00003 -0.00009 -0.00012 2.09664 A8 2.17192 0.00003 0.00006 0.00000 0.00006 2.17198 A9 2.01450 0.00000 -0.00003 0.00009 0.00006 2.01456 A10 2.09668 0.00000 0.00001 0.00001 0.00001 2.09669 A11 2.01459 -0.00002 -0.00007 0.00000 -0.00006 2.01453 A12 2.17191 0.00003 0.00006 -0.00001 0.00005 2.17196 A13 2.08393 0.00000 -0.00001 0.00003 0.00002 2.08395 A14 2.10168 0.00000 0.00002 -0.00005 -0.00003 2.10165 A15 2.09757 0.00000 -0.00002 0.00003 0.00001 2.09758 A16 2.10254 0.00002 0.00001 0.00000 0.00002 2.10256 A17 2.09442 -0.00001 0.00000 -0.00006 -0.00006 2.09436 A18 2.08623 0.00000 -0.00001 0.00006 0.00004 2.08627 A19 1.83709 0.00000 0.00014 -0.00023 -0.00009 1.83700 A20 1.94731 0.00000 0.00000 0.00015 0.00014 1.94745 A21 1.94721 -0.00001 0.00003 -0.00009 -0.00006 1.94716 A22 1.95911 0.00002 -0.00001 0.00031 0.00030 1.95941 A23 1.95927 0.00000 -0.00007 0.00017 0.00010 1.95937 A24 1.81723 -0.00002 -0.00009 -0.00029 -0.00038 1.81685 A25 1.83704 -0.00001 0.00012 -0.00017 -0.00005 1.83699 A26 1.94720 0.00001 0.00011 -0.00002 0.00009 1.94729 A27 1.94731 0.00001 0.00005 0.00020 0.00025 1.94756 A28 1.95912 0.00000 -0.00010 0.00011 0.00002 1.95914 A29 1.95924 0.00000 -0.00010 0.00018 0.00007 1.95932 A30 1.81730 -0.00002 -0.00008 -0.00028 -0.00036 1.81695 A31 1.72155 0.00002 -0.00016 0.00030 0.00015 1.72170 A32 1.90825 0.00006 -0.00009 0.00052 0.00043 1.90869 A33 1.90839 0.00003 -0.00030 0.00045 0.00015 1.90854 A34 2.07481 -0.00004 0.00005 -0.00034 -0.00029 2.07452 A35 3.98306 0.00002 -0.00004 0.00018 0.00014 3.98320 A36 3.98320 -0.00001 -0.00025 0.00011 -0.00014 3.98306 A37 4.07512 0.00002 -0.00025 0.00044 0.00019 4.07531 A38 4.07503 0.00004 -0.00012 0.00037 0.00026 4.07528 D1 0.00043 -0.00001 -0.00006 -0.00018 -0.00024 0.00020 D2 -3.14102 -0.00001 -0.00021 0.00000 -0.00021 -3.14123 D3 -3.14117 0.00000 0.00017 -0.00045 -0.00029 -3.14145 D4 0.00056 -0.00001 0.00002 -0.00027 -0.00026 0.00030 D5 -0.00074 0.00001 -0.00003 0.00056 0.00053 -0.00021 D6 3.14080 0.00001 -0.00023 0.00087 0.00063 3.14143 D7 3.14086 0.00001 -0.00026 0.00084 0.00058 3.14144 D8 -0.00079 0.00001 -0.00046 0.00114 0.00068 -0.00011 D9 0.00015 0.00000 0.00023 -0.00056 -0.00033 -0.00018 D10 -3.14105 -0.00001 0.00013 -0.00065 -0.00052 -3.14156 D11 -3.14158 0.00000 0.00038 -0.00074 -0.00036 3.14125 D12 0.00041 0.00000 0.00028 -0.00083 -0.00054 -0.00013 D13 -0.00044 0.00000 -0.00031 0.00093 0.00062 0.00018 D14 3.14081 0.00001 -0.00023 0.00100 0.00077 3.14158 D15 3.14079 0.00001 -0.00022 0.00101 0.00078 3.14158 D16 -0.00115 0.00001 -0.00014 0.00108 0.00094 -0.00021 D17 -3.14122 0.00000 0.00019 -0.00056 -0.00037 -3.14158 D18 1.01281 -0.00001 0.00018 -0.00058 -0.00040 1.01240 D19 -1.01184 0.00001 0.00017 -0.00034 -0.00017 -1.01201 D20 0.00076 0.00000 0.00010 -0.00064 -0.00054 0.00021 D21 -2.12841 -0.00001 0.00008 -0.00066 -0.00058 -2.12899 D22 2.13013 0.00001 0.00008 -0.00042 -0.00034 2.12979 D23 0.00014 0.00000 0.00022 -0.00054 -0.00032 -0.00019 D24 -3.14157 0.00000 0.00036 -0.00073 -0.00037 3.14125 D25 -3.14107 -0.00001 0.00013 -0.00062 -0.00049 -3.14157 D26 0.00041 0.00000 0.00027 -0.00081 -0.00054 -0.00013 D27 0.00092 -0.00001 0.00011 -0.00093 -0.00083 0.00009 D28 2.13016 0.00002 0.00018 -0.00062 -0.00044 2.12973 D29 -2.12846 -0.00002 0.00009 -0.00095 -0.00086 -2.12932 D30 -3.14104 -0.00001 0.00019 -0.00085 -0.00067 3.14148 D31 -1.01179 0.00002 0.00027 -0.00054 -0.00027 -1.01207 D32 1.01277 -0.00001 0.00017 -0.00087 -0.00070 1.01207 D33 0.00045 -0.00001 -0.00005 -0.00019 -0.00025 0.00020 D34 -3.14109 -0.00001 0.00015 -0.00050 -0.00035 -3.14144 D35 -3.14103 -0.00001 -0.00019 -0.00001 -0.00020 -3.14123 D36 0.00061 -0.00001 0.00001 -0.00031 -0.00030 0.00032 D37 -0.00039 0.00001 -0.00004 0.00046 0.00043 0.00003 D38 -1.99241 0.00001 -0.00021 0.00056 0.00034 -1.99207 D39 -2.12198 0.00000 -0.00012 0.00026 0.00014 -2.12184 D40 2.16920 -0.00001 -0.00030 0.00035 0.00005 2.16925 D41 2.12116 0.00001 0.00005 0.00031 0.00036 2.12152 D42 0.12915 0.00001 -0.00013 0.00040 0.00027 0.12942 D43 -0.00017 0.00000 -0.00003 0.00007 0.00003 -0.00014 D44 -1.99225 0.00002 -0.00010 0.00029 0.00019 -1.99206 D45 2.12126 0.00000 0.00012 -0.00001 0.00012 2.12137 D46 0.12917 0.00003 0.00006 0.00022 0.00028 0.12945 D47 -2.12180 -0.00002 -0.00011 -0.00017 -0.00028 -2.12208 D48 2.16930 0.00000 -0.00018 0.00006 -0.00012 2.16918 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002181 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-5.705135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.287550 -0.352877 0.064227 2 6 0 -1.886957 -0.379303 0.130776 3 6 0 -1.176432 0.817322 0.065857 4 6 0 -1.867495 2.049894 -0.066655 5 6 0 -3.259014 2.067972 -0.132109 6 6 0 -3.967128 0.859253 -0.066103 7 1 0 -3.845315 -1.287314 0.114921 8 1 0 -1.361729 -1.327222 0.232074 9 1 0 -3.793698 3.010588 -0.233407 10 1 0 -5.055288 0.870861 -0.117231 11 6 0 -1.004827 3.264072 -0.125966 12 6 0 0.309444 0.919913 0.125768 13 16 0 0.664037 2.659246 0.000263 14 8 0 1.248675 3.120332 1.240486 15 8 0 1.362716 2.917676 -1.239435 16 1 0 -1.173996 3.839865 -1.059699 17 1 0 -1.254352 3.981696 0.683143 18 1 0 0.791938 0.333189 -0.683412 19 1 0 0.712180 0.475000 1.059470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402422 0.000000 3 C 2.413750 1.393188 0.000000 4 C 2.794101 2.437285 1.419282 0.000000 5 C 2.428965 2.817942 2.437306 1.393175 0.000000 6 C 1.395733 2.428969 2.794129 2.413729 1.402420 7 H 1.089423 2.158680 3.399241 3.883517 3.415072 8 H 2.164788 1.088429 2.158943 3.427821 3.906361 9 H 3.414333 3.906360 3.427835 2.158934 1.088427 10 H 2.157628 3.415074 3.883543 3.399221 2.158679 11 C 4.281275 3.757426 2.460249 1.490617 2.551872 12 C 3.816039 2.551895 1.490618 2.460274 3.757450 13 S 4.969107 3.969557 2.604671 2.604696 3.969566 14 O 5.833019 4.828156 3.544679 3.544710 4.828119 15 O 5.832755 4.827828 3.544369 3.544393 4.827893 16 H 4.827982 4.441500 3.225314 2.161267 2.889174 17 H 4.827574 4.441127 3.224961 2.161017 2.888883 18 H 4.203793 2.889122 2.161081 3.224911 4.441127 19 H 4.204014 2.889260 2.161321 3.225396 4.441599 6 7 8 9 10 6 C 0.000000 7 H 2.157628 0.000000 8 H 3.414335 2.486668 0.000000 9 H 2.164789 4.312303 4.994771 0.000000 10 H 1.089422 2.485085 4.312303 2.486672 0.000000 11 C 3.816014 5.370429 4.619042 2.802427 4.704654 12 C 4.281304 4.704678 2.802452 4.619059 5.370457 13 S 4.969111 5.993558 4.477655 4.477660 5.993563 14 O 5.833031 6.829566 5.254697 5.254515 6.829602 15 O 5.832757 6.829335 5.254246 5.254458 6.829317 16 H 4.203911 5.899461 5.329420 2.869372 4.976712 17 H 4.203590 5.899019 5.329128 2.869040 4.976445 18 H 4.827682 4.976693 2.869383 5.329073 5.899127 19 H 4.828094 4.976815 2.869440 5.329510 5.899578 11 12 13 14 15 11 C 0.000000 12 C 2.699215 0.000000 13 S 1.779566 1.779542 0.000000 14 O 2.639341 2.639431 1.446567 0.000000 15 O 2.639141 2.638980 1.446302 2.490800 0.000000 16 H 1.109961 3.483109 2.428116 3.417296 2.705115 17 H 1.109912 3.482907 2.428047 2.705129 3.417234 18 H 3.482698 1.109872 2.427821 3.417332 2.704538 19 H 3.483145 1.109930 2.427998 2.705250 3.416845 16 17 18 19 16 H 0.000000 17 H 1.750449 0.000000 18 H 4.037731 4.400724 0.000000 19 H 4.401234 4.038043 1.750460 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112373 -0.697885 0.000158 2 6 0 -1.903601 -1.408981 0.000088 3 6 0 -0.698651 -0.709647 0.000062 4 6 0 -0.698685 0.709635 -0.000115 5 6 0 -1.903625 1.408961 -0.000048 6 6 0 -3.112385 0.697849 -0.000033 7 1 0 -4.055857 -1.242568 0.000311 8 1 0 -1.909017 -2.497396 -0.000100 9 1 0 -1.909050 2.497375 0.000142 10 1 0 -4.055877 1.242517 -0.000128 11 6 0 0.647557 1.349613 -0.000105 12 6 0 0.647603 -1.349602 -0.000050 13 16 0 1.807481 0.000009 -0.000018 14 8 0 2.543252 0.000150 1.245453 15 8 0 2.542970 -0.000145 -1.245347 16 1 0 0.781344 2.019102 -0.875261 17 1 0 0.781070 2.018897 0.875188 18 1 0 0.781315 -2.018628 -0.875460 19 1 0 0.781553 -2.019146 0.875000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274701 0.6758189 0.5999654 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9503165714 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000016 -0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101645111837 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048892 -0.000010742 -0.000008023 2 6 -0.000029337 0.000007616 -0.000005338 3 6 0.000006724 0.000025001 -0.000013330 4 6 0.000049703 -0.000010039 0.000013720 5 6 -0.000018843 -0.000032420 0.000005079 6 6 0.000014990 0.000045061 0.000007500 7 1 0.000000170 0.000003996 -0.000002941 8 1 0.000002562 0.000004769 0.000011275 9 1 0.000004515 0.000000151 -0.000011407 10 1 0.000002820 -0.000002039 0.000003432 11 6 0.000001633 -0.000064704 0.000006440 12 6 -0.000060494 0.000063773 0.000015971 13 16 -0.000011952 0.000037745 0.000174307 14 8 -0.000061253 -0.000047857 -0.000085697 15 8 0.000055109 0.000025838 -0.000111149 16 1 -0.000000456 -0.000018035 0.000020331 17 1 0.000002560 0.000015406 -0.000000233 18 1 0.000011664 -0.000033997 -0.000010841 19 1 -0.000019006 -0.000009524 -0.000009094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174307 RMS 0.000039238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126510 RMS 0.000021590 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 13 15 16 17 18 19 DE= -3.97D-07 DEPred=-5.71D-07 R= 6.97D-01 Trust test= 6.97D-01 RLast= 3.76D-03 DXMaxT set to 1.13D+00 ITU= 0 1 1 1 0 -1 0 1 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00643 0.01166 0.01453 0.02020 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02173 Eigenvalues --- 0.02648 0.04444 0.05058 0.05995 0.06321 Eigenvalues --- 0.06728 0.08417 0.08875 0.08947 0.09962 Eigenvalues --- 0.10842 0.14850 0.15896 0.16000 0.16001 Eigenvalues --- 0.16007 0.17698 0.21952 0.22002 0.22570 Eigenvalues --- 0.23952 0.24684 0.25268 0.27873 0.31560 Eigenvalues --- 0.32506 0.33681 0.33714 0.33721 0.33726 Eigenvalues --- 0.36060 0.36970 0.37225 0.38407 0.42126 Eigenvalues --- 0.42968 0.44323 0.45931 0.46467 0.49510 Eigenvalues --- 0.53312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-7.79818845D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78528 0.20700 0.00336 0.00436 Iteration 1 RMS(Cart)= 0.00012156 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65019 -0.00004 0.00001 -0.00009 -0.00008 2.65011 R2 2.63755 0.00001 -0.00001 0.00003 0.00002 2.63757 R3 2.05871 0.00000 0.00000 -0.00002 -0.00001 2.05870 R4 2.63274 -0.00002 -0.00004 0.00003 -0.00002 2.63273 R5 2.05683 0.00000 -0.00001 0.00000 0.00000 2.05683 R6 2.68205 -0.00006 -0.00003 -0.00007 -0.00009 2.68196 R7 2.81686 -0.00006 -0.00014 0.00006 -0.00008 2.81678 R8 2.63272 -0.00001 -0.00003 0.00003 0.00000 2.63272 R9 2.81686 -0.00005 -0.00007 -0.00002 -0.00009 2.81677 R10 2.65019 -0.00004 0.00001 -0.00009 -0.00008 2.65011 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05871 0.00000 0.00001 -0.00002 -0.00001 2.05870 R13 3.36289 -0.00004 -0.00015 0.00007 -0.00008 3.36281 R14 2.09752 -0.00003 -0.00006 0.00003 -0.00003 2.09749 R15 2.09743 0.00001 -0.00003 0.00005 0.00001 2.09744 R16 3.36285 -0.00001 0.00007 -0.00011 -0.00004 3.36281 R17 2.09735 0.00003 -0.00004 0.00010 0.00006 2.09741 R18 2.09746 -0.00001 -0.00004 0.00004 0.00000 2.09746 R19 2.73361 -0.00011 -0.00021 -0.00005 -0.00026 2.73335 R20 2.73311 0.00013 0.00012 0.00017 0.00029 2.73341 A1 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A2 2.08627 0.00000 -0.00002 0.00003 0.00001 2.08628 A3 2.09436 0.00000 0.00002 -0.00004 -0.00002 2.09434 A4 2.08396 0.00000 -0.00001 -0.00001 -0.00002 2.08394 A5 2.09758 0.00001 0.00000 0.00004 0.00003 2.09761 A6 2.10164 0.00000 0.00002 -0.00003 -0.00001 2.10163 A7 2.09664 0.00001 0.00003 0.00000 0.00002 2.09667 A8 2.17198 -0.00001 -0.00002 0.00002 0.00000 2.17198 A9 2.01456 0.00000 -0.00001 -0.00001 -0.00002 2.01454 A10 2.09669 0.00000 0.00000 0.00001 0.00000 2.09669 A11 2.01453 0.00000 0.00002 -0.00003 -0.00001 2.01452 A12 2.17196 -0.00001 -0.00002 0.00002 0.00000 2.17197 A13 2.08395 0.00000 -0.00001 -0.00001 -0.00002 2.08393 A14 2.10165 0.00000 0.00001 -0.00002 -0.00001 2.10164 A15 2.09758 0.00001 0.00000 0.00003 0.00003 2.09761 A16 2.10256 0.00000 0.00000 0.00001 0.00001 2.10256 A17 2.09436 0.00000 0.00002 -0.00003 -0.00002 2.09434 A18 2.08627 0.00000 -0.00001 0.00002 0.00001 2.08628 A19 1.83700 0.00001 0.00001 0.00004 0.00006 1.83705 A20 1.94745 -0.00001 -0.00008 -0.00004 -0.00012 1.94733 A21 1.94716 0.00000 0.00005 0.00005 0.00010 1.94726 A22 1.95941 0.00000 -0.00008 0.00007 -0.00001 1.95940 A23 1.95937 0.00000 0.00000 0.00002 0.00002 1.95939 A24 1.81685 0.00000 0.00009 -0.00013 -0.00004 1.81681 A25 1.83699 0.00001 0.00000 0.00005 0.00005 1.83704 A26 1.94729 -0.00001 0.00002 0.00002 0.00003 1.94732 A27 1.94756 -0.00002 -0.00012 -0.00008 -0.00019 1.94737 A28 1.95914 0.00001 0.00003 0.00013 0.00016 1.95930 A29 1.95932 0.00001 -0.00002 0.00005 0.00003 1.95935 A30 1.81695 -0.00001 0.00009 -0.00017 -0.00008 1.81687 A31 1.72170 -0.00002 -0.00002 -0.00005 -0.00007 1.72163 A32 1.90869 -0.00001 -0.00004 0.00004 -0.00001 1.90868 A33 1.90854 0.00001 0.00000 0.00011 0.00010 1.90864 A34 2.07452 0.00001 0.00014 -0.00004 0.00010 2.07462 A35 3.98320 0.00000 0.00010 0.00000 0.00010 3.98330 A36 3.98306 0.00001 0.00014 0.00006 0.00021 3.98326 A37 4.07531 -0.00001 -0.00006 0.00002 -0.00004 4.07527 A38 4.07528 -0.00001 0.00002 -0.00001 0.00000 4.07528 D1 0.00020 0.00000 0.00004 -0.00020 -0.00016 0.00004 D2 -3.14123 -0.00001 0.00001 -0.00030 -0.00029 -3.14152 D3 -3.14145 0.00000 0.00008 -0.00011 -0.00003 -3.14149 D4 0.00030 0.00000 0.00004 -0.00020 -0.00016 0.00014 D5 -0.00021 0.00000 -0.00015 0.00031 0.00016 -0.00004 D6 3.14143 0.00000 -0.00019 0.00025 0.00006 3.14149 D7 3.14144 0.00000 -0.00018 0.00022 0.00004 3.14148 D8 -0.00011 0.00000 -0.00023 0.00016 -0.00007 -0.00017 D9 -0.00018 0.00000 0.00017 -0.00001 0.00015 -0.00003 D10 -3.14156 0.00000 0.00011 -0.00016 -0.00005 3.14157 D11 3.14125 0.00001 0.00020 0.00008 0.00028 3.14153 D12 -0.00013 0.00000 0.00014 -0.00007 0.00008 -0.00005 D13 0.00018 0.00000 -0.00027 0.00012 -0.00015 0.00003 D14 3.14158 0.00000 -0.00021 0.00023 0.00002 -3.14158 D15 3.14158 0.00000 -0.00022 0.00026 0.00004 -3.14157 D16 -0.00021 0.00000 -0.00016 0.00037 0.00021 0.00000 D17 -3.14158 0.00000 0.00013 -0.00012 0.00001 -3.14157 D18 1.01240 -0.00001 0.00008 -0.00031 -0.00023 1.01217 D19 -1.01201 0.00001 0.00003 -0.00007 -0.00003 -1.01204 D20 0.00021 0.00000 0.00008 -0.00026 -0.00019 0.00003 D21 -2.12899 -0.00001 0.00003 -0.00046 -0.00043 -2.12942 D22 2.12979 0.00001 -0.00002 -0.00021 -0.00023 2.12956 D23 -0.00019 0.00000 0.00017 -0.00001 0.00015 -0.00003 D24 3.14125 0.00001 0.00021 0.00007 0.00027 3.14152 D25 -3.14157 0.00000 0.00010 -0.00014 -0.00004 3.14158 D26 -0.00013 0.00001 0.00014 -0.00006 0.00008 -0.00005 D27 0.00009 0.00000 0.00015 -0.00028 -0.00012 -0.00003 D28 2.12973 0.00000 0.00002 -0.00019 -0.00017 2.12955 D29 -2.12932 0.00000 0.00012 -0.00035 -0.00024 -2.12956 D30 3.14148 0.00000 0.00022 -0.00016 0.00006 3.14154 D31 -1.01207 0.00000 0.00008 -0.00007 0.00001 -1.01206 D32 1.01207 0.00000 0.00018 -0.00024 -0.00005 1.01202 D33 0.00020 0.00000 0.00004 -0.00020 -0.00016 0.00004 D34 -3.14144 0.00000 0.00009 -0.00014 -0.00005 -3.14149 D35 -3.14123 -0.00001 0.00000 -0.00028 -0.00028 -3.14151 D36 0.00032 0.00000 0.00005 -0.00022 -0.00017 0.00014 D37 0.00003 0.00000 -0.00009 0.00010 0.00001 0.00004 D38 -1.99207 0.00001 0.00003 0.00015 0.00019 -1.99188 D39 -2.12184 0.00000 0.00004 0.00009 0.00013 -2.12171 D40 2.16925 0.00001 0.00017 0.00014 0.00031 2.16956 D41 2.12152 0.00000 -0.00002 0.00020 0.00018 2.12169 D42 0.12942 0.00002 0.00011 0.00025 0.00036 0.12977 D43 -0.00014 0.00000 0.00002 0.00008 0.00010 -0.00004 D44 -1.99206 0.00000 0.00004 0.00009 0.00013 -1.99193 D45 2.12137 0.00000 0.00005 0.00020 0.00026 2.12163 D46 0.12945 0.00000 0.00008 0.00021 0.00029 0.12974 D47 -2.12208 0.00001 0.00017 0.00011 0.00028 -2.12180 D48 2.16918 0.00001 0.00020 0.00012 0.00032 2.16950 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-7.218343D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4193 -DE/DX = -0.0001 ! ! R7 R(3,12) 1.4906 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,13) 1.7796 -DE/DX = 0.0 ! ! R14 R(11,16) 1.11 -DE/DX = 0.0 ! ! R15 R(11,17) 1.1099 -DE/DX = 0.0 ! ! R16 R(12,13) 1.7795 -DE/DX = 0.0 ! ! R17 R(12,18) 1.1099 -DE/DX = 0.0 ! ! R18 R(12,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4466 -DE/DX = -0.0001 ! ! R20 R(13,15) 1.4463 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.468 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5342 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9978 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4023 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1824 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4153 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1288 -DE/DX = 0.0 ! ! A8 A(2,3,12) 124.4452 -DE/DX = 0.0 ! ! A9 A(4,3,12) 115.4259 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1315 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4241 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4444 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4016 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4157 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1827 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4677 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9979 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5344 -DE/DX = 0.0 ! ! A19 A(4,11,13) 105.2521 -DE/DX = 0.0 ! ! A20 A(4,11,16) 111.5809 -DE/DX = 0.0 ! ! A21 A(4,11,17) 111.5639 -DE/DX = 0.0 ! ! A22 A(13,11,16) 112.2661 -DE/DX = 0.0 ! ! A23 A(13,11,17) 112.2636 -DE/DX = 0.0 ! ! A24 A(16,11,17) 104.0977 -DE/DX = 0.0 ! ! A25 A(3,12,13) 105.2518 -DE/DX = 0.0 ! ! A26 A(3,12,18) 111.5714 -DE/DX = 0.0 ! ! A27 A(3,12,19) 111.5871 -DE/DX = 0.0 ! ! A28 A(13,12,18) 112.2503 -DE/DX = 0.0 ! ! A29 A(13,12,19) 112.2605 -DE/DX = 0.0 ! ! A30 A(18,12,19) 104.1033 -DE/DX = 0.0 ! ! A31 A(11,13,12) 98.6461 -DE/DX = 0.0 ! ! A32 A(11,13,14) 109.3596 -DE/DX = 0.0 ! ! A33 A(12,13,15) 109.3511 -DE/DX = 0.0 ! ! A34 A(14,13,15) 118.8612 -DE/DX = 0.0 ! ! A35 L(11,13,15,14,-1) 228.2208 -DE/DX = 0.0 ! ! A36 L(12,13,14,15,-1) 228.2123 -DE/DX = 0.0 ! ! A37 L(11,13,15,14,-2) 233.4979 -DE/DX = 0.0 ! ! A38 L(12,13,14,15,-2) 233.4965 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0112 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9794 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.992 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0174 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0118 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9908 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9914 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.006 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0103 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0018 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9803 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -0.0076 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0102 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -180.0009 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -180.0009 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.012 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) -179.9994 -DE/DX = 0.0 ! ! D18 D(2,3,12,18) 58.0064 -DE/DX = 0.0 ! ! D19 D(2,3,12,19) -57.9837 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) 0.0122 -DE/DX = 0.0 ! ! D21 D(4,3,12,18) -121.982 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 122.0279 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0106 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.9801 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 180.0016 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -0.0077 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) 0.0053 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 122.0244 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -122.0012 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 179.9936 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -57.9873 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 57.9872 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0115 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9911 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.9793 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0181 -DE/DX = 0.0 ! ! D37 D(4,11,13,12) 0.0019 -DE/DX = 0.0 ! ! D38 D(4,11,13,14) -114.1371 -DE/DX = 0.0 ! ! D39 D(16,11,13,12) -121.5724 -DE/DX = 0.0 ! ! D40 D(16,11,13,14) 124.2886 -DE/DX = 0.0 ! ! D41 D(17,11,13,12) 121.5539 -DE/DX = 0.0 ! ! D42 D(17,11,13,14) 7.415 -DE/DX = 0.0 ! ! D43 D(3,12,13,11) -0.0078 -DE/DX = 0.0 ! ! D44 D(3,12,13,15) -114.1366 -DE/DX = 0.0 ! ! D45 D(18,12,13,11) 121.5456 -DE/DX = 0.0 ! ! D46 D(18,12,13,15) 7.4167 -DE/DX = 0.0 ! ! D47 D(19,12,13,11) -121.5862 -DE/DX = 0.0 ! ! D48 D(19,12,13,15) 124.2849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.287550 -0.352877 0.064227 2 6 0 -1.886957 -0.379303 0.130776 3 6 0 -1.176432 0.817322 0.065857 4 6 0 -1.867495 2.049894 -0.066655 5 6 0 -3.259014 2.067972 -0.132109 6 6 0 -3.967128 0.859253 -0.066103 7 1 0 -3.845315 -1.287314 0.114921 8 1 0 -1.361729 -1.327222 0.232074 9 1 0 -3.793698 3.010588 -0.233407 10 1 0 -5.055288 0.870861 -0.117231 11 6 0 -1.004827 3.264072 -0.125966 12 6 0 0.309444 0.919913 0.125768 13 16 0 0.664037 2.659246 0.000263 14 8 0 1.248675 3.120332 1.240486 15 8 0 1.362716 2.917676 -1.239435 16 1 0 -1.173996 3.839865 -1.059699 17 1 0 -1.254352 3.981696 0.683143 18 1 0 0.791938 0.333189 -0.683412 19 1 0 0.712180 0.475000 1.059470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402422 0.000000 3 C 2.413750 1.393188 0.000000 4 C 2.794101 2.437285 1.419282 0.000000 5 C 2.428965 2.817942 2.437306 1.393175 0.000000 6 C 1.395733 2.428969 2.794129 2.413729 1.402420 7 H 1.089423 2.158680 3.399241 3.883517 3.415072 8 H 2.164788 1.088429 2.158943 3.427821 3.906361 9 H 3.414333 3.906360 3.427835 2.158934 1.088427 10 H 2.157628 3.415074 3.883543 3.399221 2.158679 11 C 4.281275 3.757426 2.460249 1.490617 2.551872 12 C 3.816039 2.551895 1.490618 2.460274 3.757450 13 S 4.969107 3.969557 2.604671 2.604696 3.969566 14 O 5.833019 4.828156 3.544679 3.544710 4.828119 15 O 5.832755 4.827828 3.544369 3.544393 4.827893 16 H 4.827982 4.441500 3.225314 2.161267 2.889174 17 H 4.827574 4.441127 3.224961 2.161017 2.888883 18 H 4.203793 2.889122 2.161081 3.224911 4.441127 19 H 4.204014 2.889260 2.161321 3.225396 4.441599 6 7 8 9 10 6 C 0.000000 7 H 2.157628 0.000000 8 H 3.414335 2.486668 0.000000 9 H 2.164789 4.312303 4.994771 0.000000 10 H 1.089422 2.485085 4.312303 2.486672 0.000000 11 C 3.816014 5.370429 4.619042 2.802427 4.704654 12 C 4.281304 4.704678 2.802452 4.619059 5.370457 13 S 4.969111 5.993558 4.477655 4.477660 5.993563 14 O 5.833031 6.829566 5.254697 5.254515 6.829602 15 O 5.832757 6.829335 5.254246 5.254458 6.829317 16 H 4.203911 5.899461 5.329420 2.869372 4.976712 17 H 4.203590 5.899019 5.329128 2.869040 4.976445 18 H 4.827682 4.976693 2.869383 5.329073 5.899127 19 H 4.828094 4.976815 2.869440 5.329510 5.899578 11 12 13 14 15 11 C 0.000000 12 C 2.699215 0.000000 13 S 1.779566 1.779542 0.000000 14 O 2.639341 2.639431 1.446567 0.000000 15 O 2.639141 2.638980 1.446302 2.490800 0.000000 16 H 1.109961 3.483109 2.428116 3.417296 2.705115 17 H 1.109912 3.482907 2.428047 2.705129 3.417234 18 H 3.482698 1.109872 2.427821 3.417332 2.704538 19 H 3.483145 1.109930 2.427998 2.705250 3.416845 16 17 18 19 16 H 0.000000 17 H 1.750449 0.000000 18 H 4.037731 4.400724 0.000000 19 H 4.401234 4.038043 1.750460 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112373 -0.697885 0.000158 2 6 0 -1.903601 -1.408981 0.000088 3 6 0 -0.698651 -0.709647 0.000062 4 6 0 -0.698685 0.709635 -0.000115 5 6 0 -1.903625 1.408961 -0.000048 6 6 0 -3.112385 0.697849 -0.000033 7 1 0 -4.055857 -1.242568 0.000311 8 1 0 -1.909017 -2.497396 -0.000100 9 1 0 -1.909050 2.497375 0.000142 10 1 0 -4.055877 1.242517 -0.000128 11 6 0 0.647557 1.349613 -0.000105 12 6 0 0.647603 -1.349602 -0.000050 13 16 0 1.807481 0.000009 -0.000018 14 8 0 2.543252 0.000150 1.245453 15 8 0 2.542970 -0.000145 -1.245347 16 1 0 0.781344 2.019102 -0.875261 17 1 0 0.781070 2.018897 0.875188 18 1 0 0.781315 -2.018628 -0.875460 19 1 0 0.781553 -2.019146 0.875000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274701 0.6758189 0.5999654 ********************************************************************** 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 -- -1.17793 -1.11933 -1.04470 -1.03174 -0.99815 Alpha occ. eigenvalues -- -0.91463 -0.89282 -0.79310 -0.76059 -0.72276 Alpha occ. eigenvalues -- -0.64534 -0.59843 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54858 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37286 -0.36103 Alpha virt. eigenvalues -- -0.00756 -0.00748 0.02408 0.07691 0.09666 Alpha virt. eigenvalues -- 0.10708 0.12244 0.13357 0.13874 0.14556 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16963 0.17225 Alpha virt. eigenvalues -- 0.17726 0.18792 0.19784 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32959 0.34535 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137219 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169637 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956988 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956987 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169658 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137203 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848851 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842472 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842472 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848853 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797061 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.797048 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 3.555658 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.924233 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924127 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772876 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772886 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772889 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.772882 Mulliken charges: 1 1 C -0.137219 2 C -0.169637 3 C 0.043012 4 C 0.043013 5 C -0.169658 6 C -0.137203 7 H 0.151149 8 H 0.157528 9 H 0.157528 10 H 0.151147 11 C -0.797061 12 C -0.797048 13 S 2.444342 14 O -0.924233 15 O -0.924127 16 H 0.227124 17 H 0.227114 18 H 0.227111 19 H 0.227118 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013930 2 C -0.012109 3 C 0.043012 4 C 0.043013 5 C -0.012130 6 C 0.013944 11 C -0.342823 12 C -0.342819 13 S 2.444342 14 O -0.924233 15 O -0.924127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5831 Y= 0.0002 Z= -0.0012 Tot= 5.5831 N-N= 3.409503165714D+02 E-N=-6.097428980836D+02 KE=-3.445614336243D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|WL5015|06-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.287550436,-0.3528773078,0.0642274454|C,-1.8869 57469,-0.37930276,0.1307763837|C,-1.1764321679,0.81732236,0.0658574741 |C,-1.8674950208,2.0498944765,-0.0666549414|C,-3.2590137504,2.06797154 31,-0.1321094905|C,-3.9671278871,0.8592529956,-0.066103496|H,-3.845315 17,-1.2873139788,0.1149207418|H,-1.361728977,-1.3272220977,0.232073650 5|H,-3.7936979144,3.0105877505,-0.2334067253|H,-5.0552877851,0.8708607 454,-0.1172305946|C,-1.0048271675,3.2640716283,-0.1259662452|C,0.30944 44407,0.9199127558,0.1257675084|S,0.664036672,2.6592464618,0.000262628 3|O,1.2486747656,3.1203323201,1.2404857336|O,1.3627161603,2.9176759371 ,-1.2394353604|H,-1.1739963601,3.8398653088,-1.0596994305|H,-1.2543519 673,3.9816956145,0.6831426454|H,0.7919376619,0.3331887653,-0.683411980 7|H,0.7121804723,0.4749995316,1.0594700234||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.1016451|RMSD=8.780e-009|RMSF=3.924e-005|Dipole=-1.91598 31,-1.0741811,-0.0010417|PG=C01 [X(C8H8O2S1)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 3 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:11:18 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.287550436,-0.3528773078,0.0642274454 C,0,-1.886957469,-0.37930276,0.1307763837 C,0,-1.1764321679,0.81732236,0.0658574741 C,0,-1.8674950208,2.0498944765,-0.0666549414 C,0,-3.2590137504,2.0679715431,-0.1321094905 C,0,-3.9671278871,0.8592529956,-0.066103496 H,0,-3.84531517,-1.2873139788,0.1149207418 H,0,-1.361728977,-1.3272220977,0.2320736505 H,0,-3.7936979144,3.0105877505,-0.2334067253 H,0,-5.0552877851,0.8708607454,-0.1172305946 C,0,-1.0048271675,3.2640716283,-0.1259662452 C,0,0.3094444407,0.9199127558,0.1257675084 S,0,0.664036672,2.6592464618,0.0002626283 O,0,1.2486747656,3.1203323201,1.2404857336 O,0,1.3627161603,2.9176759371,-1.2394353604 H,0,-1.1739963601,3.8398653088,-1.0596994305 H,0,-1.2543519673,3.9816956145,0.6831426454 H,0,0.7919376619,0.3331887653,-0.6834119807 H,0,0.7121804723,0.4749995316,1.0594700234 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3957 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4193 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.7796 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.11 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.7795 calculate D2E/DX2 analytically ! ! R17 R(12,18) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(12,19) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4466 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4463 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.468 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.5342 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9978 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4023 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1824 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.4153 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1288 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 124.4452 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 115.4259 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1315 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.4241 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.4444 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4016 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.4157 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1827 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4677 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.9979 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.5344 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 105.2521 calculate D2E/DX2 analytically ! ! A20 A(4,11,16) 111.5809 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 111.5639 calculate D2E/DX2 analytically ! ! A22 A(13,11,16) 112.2661 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 112.2636 calculate D2E/DX2 analytically ! ! A24 A(16,11,17) 104.0977 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 105.2518 calculate D2E/DX2 analytically ! ! A26 A(3,12,18) 111.5714 calculate D2E/DX2 analytically ! ! A27 A(3,12,19) 111.5871 calculate D2E/DX2 analytically ! ! A28 A(13,12,18) 112.2503 calculate D2E/DX2 analytically ! ! A29 A(13,12,19) 112.2605 calculate D2E/DX2 analytically ! ! A30 A(18,12,19) 104.1033 calculate D2E/DX2 analytically ! ! A31 A(11,13,12) 98.6461 calculate D2E/DX2 analytically ! ! A32 A(11,13,14) 109.3596 calculate D2E/DX2 analytically ! ! A33 A(12,13,15) 109.3511 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 118.8612 calculate D2E/DX2 analytically ! ! A35 L(11,13,15,14,-1) 228.2208 calculate D2E/DX2 analytically ! ! A36 L(12,13,14,15,-1) 228.2123 calculate D2E/DX2 analytically ! ! A37 L(11,13,15,14,-2) 233.4979 calculate D2E/DX2 analytically ! ! A38 L(12,13,14,15,-2) 233.4965 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0112 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9794 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.992 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0174 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0118 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9908 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9914 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.006 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0103 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -179.9982 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9803 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -0.0076 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0102 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9991 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 179.9991 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.012 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) -179.9994 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,18) 58.0064 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,19) -57.9837 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) 0.0122 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,18) -121.982 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,19) 122.0279 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0106 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.9801 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -179.9984 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -0.0077 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) 0.0053 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 122.0244 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -122.0012 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,13) 179.9936 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -57.9873 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 57.9872 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0115 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9911 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9793 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0181 calculate D2E/DX2 analytically ! ! D37 D(4,11,13,12) 0.0019 calculate D2E/DX2 analytically ! ! D38 D(4,11,13,14) -114.1371 calculate D2E/DX2 analytically ! ! D39 D(16,11,13,12) -121.5724 calculate D2E/DX2 analytically ! ! D40 D(16,11,13,14) 124.2886 calculate D2E/DX2 analytically ! ! D41 D(17,11,13,12) 121.5539 calculate D2E/DX2 analytically ! ! D42 D(17,11,13,14) 7.415 calculate D2E/DX2 analytically ! ! D43 D(3,12,13,11) -0.0078 calculate D2E/DX2 analytically ! ! D44 D(3,12,13,15) -114.1366 calculate D2E/DX2 analytically ! ! D45 D(18,12,13,11) 121.5456 calculate D2E/DX2 analytically ! ! D46 D(18,12,13,15) 7.4167 calculate D2E/DX2 analytically ! ! D47 D(19,12,13,11) -121.5862 calculate D2E/DX2 analytically ! ! D48 D(19,12,13,15) 124.2849 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.287550 -0.352877 0.064227 2 6 0 -1.886957 -0.379303 0.130776 3 6 0 -1.176432 0.817322 0.065857 4 6 0 -1.867495 2.049894 -0.066655 5 6 0 -3.259014 2.067972 -0.132109 6 6 0 -3.967128 0.859253 -0.066103 7 1 0 -3.845315 -1.287314 0.114921 8 1 0 -1.361729 -1.327222 0.232074 9 1 0 -3.793698 3.010588 -0.233407 10 1 0 -5.055288 0.870861 -0.117231 11 6 0 -1.004827 3.264072 -0.125966 12 6 0 0.309444 0.919913 0.125768 13 16 0 0.664037 2.659246 0.000263 14 8 0 1.248675 3.120332 1.240486 15 8 0 1.362716 2.917676 -1.239435 16 1 0 -1.173996 3.839865 -1.059699 17 1 0 -1.254352 3.981696 0.683143 18 1 0 0.791938 0.333189 -0.683412 19 1 0 0.712180 0.475000 1.059470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402422 0.000000 3 C 2.413750 1.393188 0.000000 4 C 2.794101 2.437285 1.419282 0.000000 5 C 2.428965 2.817942 2.437306 1.393175 0.000000 6 C 1.395733 2.428969 2.794129 2.413729 1.402420 7 H 1.089423 2.158680 3.399241 3.883517 3.415072 8 H 2.164788 1.088429 2.158943 3.427821 3.906361 9 H 3.414333 3.906360 3.427835 2.158934 1.088427 10 H 2.157628 3.415074 3.883543 3.399221 2.158679 11 C 4.281275 3.757426 2.460249 1.490617 2.551872 12 C 3.816039 2.551895 1.490618 2.460274 3.757450 13 S 4.969107 3.969557 2.604671 2.604696 3.969566 14 O 5.833019 4.828156 3.544679 3.544710 4.828119 15 O 5.832755 4.827828 3.544369 3.544393 4.827893 16 H 4.827982 4.441500 3.225314 2.161267 2.889174 17 H 4.827574 4.441127 3.224961 2.161017 2.888883 18 H 4.203793 2.889122 2.161081 3.224911 4.441127 19 H 4.204014 2.889260 2.161321 3.225396 4.441599 6 7 8 9 10 6 C 0.000000 7 H 2.157628 0.000000 8 H 3.414335 2.486668 0.000000 9 H 2.164789 4.312303 4.994771 0.000000 10 H 1.089422 2.485085 4.312303 2.486672 0.000000 11 C 3.816014 5.370429 4.619042 2.802427 4.704654 12 C 4.281304 4.704678 2.802452 4.619059 5.370457 13 S 4.969111 5.993558 4.477655 4.477660 5.993563 14 O 5.833031 6.829566 5.254697 5.254515 6.829602 15 O 5.832757 6.829335 5.254246 5.254458 6.829317 16 H 4.203911 5.899461 5.329420 2.869372 4.976712 17 H 4.203590 5.899019 5.329128 2.869040 4.976445 18 H 4.827682 4.976693 2.869383 5.329073 5.899127 19 H 4.828094 4.976815 2.869440 5.329510 5.899578 11 12 13 14 15 11 C 0.000000 12 C 2.699215 0.000000 13 S 1.779566 1.779542 0.000000 14 O 2.639341 2.639431 1.446567 0.000000 15 O 2.639141 2.638980 1.446302 2.490800 0.000000 16 H 1.109961 3.483109 2.428116 3.417296 2.705115 17 H 1.109912 3.482907 2.428047 2.705129 3.417234 18 H 3.482698 1.109872 2.427821 3.417332 2.704538 19 H 3.483145 1.109930 2.427998 2.705250 3.416845 16 17 18 19 16 H 0.000000 17 H 1.750449 0.000000 18 H 4.037731 4.400724 0.000000 19 H 4.401234 4.038043 1.750460 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112373 -0.697885 0.000158 2 6 0 -1.903601 -1.408981 0.000088 3 6 0 -0.698651 -0.709647 0.000062 4 6 0 -0.698685 0.709635 -0.000115 5 6 0 -1.903625 1.408961 -0.000048 6 6 0 -3.112385 0.697849 -0.000033 7 1 0 -4.055857 -1.242568 0.000311 8 1 0 -1.909017 -2.497396 -0.000100 9 1 0 -1.909050 2.497375 0.000142 10 1 0 -4.055877 1.242517 -0.000128 11 6 0 0.647557 1.349613 -0.000105 12 6 0 0.647603 -1.349602 -0.000050 13 16 0 1.807481 0.000009 -0.000018 14 8 0 2.543252 0.000150 1.245453 15 8 0 2.542970 -0.000145 -1.245347 16 1 0 0.781344 2.019102 -0.875261 17 1 0 0.781070 2.018897 0.875188 18 1 0 0.781315 -2.018628 -0.875460 19 1 0 0.781553 -2.019146 0.875000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274701 0.6758189 0.5999654 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9503165714 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\cheletropic\cheletropic-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.101645111836 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.41D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11933 -1.04470 -1.03174 -0.99815 Alpha occ. eigenvalues -- -0.91463 -0.89282 -0.79310 -0.76059 -0.72276 Alpha occ. eigenvalues -- -0.64534 -0.59843 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54858 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37286 -0.36103 Alpha virt. eigenvalues -- -0.00756 -0.00748 0.02408 0.07691 0.09666 Alpha virt. eigenvalues -- 0.10708 0.12244 0.13357 0.13874 0.14556 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16963 0.17225 Alpha virt. eigenvalues -- 0.17726 0.18792 0.19784 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32959 0.34535 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137219 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169637 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956988 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956987 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169658 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137203 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848851 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842472 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842472 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848853 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797061 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.797048 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 3.555658 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.924233 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924127 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772876 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772886 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772889 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.772882 Mulliken charges: 1 1 C -0.137219 2 C -0.169637 3 C 0.043012 4 C 0.043013 5 C -0.169658 6 C -0.137203 7 H 0.151149 8 H 0.157528 9 H 0.157528 10 H 0.151147 11 C -0.797061 12 C -0.797048 13 S 2.444342 14 O -0.924233 15 O -0.924127 16 H 0.227124 17 H 0.227114 18 H 0.227111 19 H 0.227118 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013930 2 C -0.012109 3 C 0.043012 4 C 0.043013 5 C -0.012130 6 C 0.013944 11 C -0.342823 12 C -0.342819 13 S 2.444342 14 O -0.924233 15 O -0.924127 APT charges: 1 1 C -0.187365 2 C -0.190089 3 C 0.135085 4 C 0.135108 5 C -0.190127 6 C -0.187332 7 H 0.190323 8 H 0.187813 9 H 0.187814 10 H 0.190321 11 C -1.152475 12 C -1.152452 13 S 3.461440 14 O -1.257636 15 O -1.257614 16 H 0.271832 17 H 0.271804 18 H 0.271800 19 H 0.271835 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002958 2 C -0.002276 3 C 0.135085 4 C 0.135108 5 C -0.002313 6 C 0.002989 11 C -0.608839 12 C -0.608817 13 S 3.461440 14 O -1.257636 15 O -1.257614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5831 Y= 0.0002 Z= -0.0012 Tot= 5.5831 N-N= 3.409503165714D+02 E-N=-6.097428981125D+02 KE=-3.445614335122D+01 Exact polarizability: 112.859 -0.001 89.454 0.002 -0.001 42.431 Approx polarizability: 83.521 -0.001 79.042 0.001 -0.002 32.955 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 --- -0.2965 -0.0815 -0.0095 0.9678 2.1847 3.6806 Low frequencies --- 51.6384 127.8762 230.5230 Diagonal vibrational polarizability: 47.8196797 41.0226427 108.6200383 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 -- 51.6383 127.8762 230.5230 Red. masses -- 5.0472 3.8466 3.5032 Frc consts -- 0.0079 0.0371 0.1097 IR Inten -- 7.7780 0.0000 12.2187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 2 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 3 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 5 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 6 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 8 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 9 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 11 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 12 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 13 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 14 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 15 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 16 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 17 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 18 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 19 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.4196 298.7320 299.3006 Red. masses -- 3.2575 10.8262 5.8770 Frc consts -- 0.1332 0.5692 0.3102 IR Inten -- 0.0001 13.1145 20.9372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.23 0.00 0.00 0.07 -0.16 0.00 2 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 3 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 4 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 5 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 6 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 7 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 8 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.38 0.04 0.00 9 1 0.00 0.00 -0.03 0.22 0.03 0.00 -0.37 0.04 0.00 10 1 0.00 0.00 -0.09 0.23 -0.02 0.00 -0.14 -0.28 0.00 11 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 12 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 13 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 14 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 15 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 16 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 17 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 18 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 19 1 0.03 -0.24 -0.38 0.10 -0.12 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9324 404.0168 450.0199 Red. masses -- 2.6815 2.5574 6.7349 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.9691 14.2588 151.1902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 7 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 8 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 11 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 12 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 13 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 14 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 15 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 16 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 17 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 18 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 19 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 455.0155 495.8740 535.1718 Red. masses -- 2.3521 12.6024 6.0894 Frc consts -- 0.2869 1.8258 1.0276 IR Inten -- 0.0000 151.6324 0.4671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 2 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 3 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 4 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 5 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 6 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 7 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 8 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 9 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 10 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 11 6 0.00 0.00 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 12 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 13 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 15 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 16 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 17 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 18 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 19 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.28 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9410 637.9929 796.5558 Red. masses -- 6.5184 2.5556 1.1838 Frc consts -- 1.3231 0.6129 0.4425 IR Inten -- 22.9872 0.0000 43.7144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 2 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 3 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 5 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 6 6 -0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 -0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 8 1 -0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 9 1 -0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 6 0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 12 6 0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 13 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.01 0.00 -0.09 0.00 -0.01 0.00 0.01 0.00 0.01 15 8 0.01 0.00 0.09 0.00 0.01 0.00 -0.01 0.00 0.01 16 1 0.16 0.21 0.02 0.18 0.22 0.15 0.06 0.10 0.06 17 1 0.16 0.21 -0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 18 1 0.16 -0.21 0.02 -0.18 0.22 -0.15 0.06 -0.10 0.06 19 1 0.16 -0.21 -0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.8426 824.5823 850.0178 Red. masses -- 4.5354 5.8578 6.3771 Frc consts -- 1.7010 2.3467 2.7147 IR Inten -- 38.4508 11.9875 198.6731 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 2 6 -0.03 -0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 0.00 3 6 -0.01 -0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 4 6 -0.01 0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 5 6 -0.03 0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 6 6 0.03 0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 7 1 -0.01 0.06 0.01 -0.30 -0.08 0.00 -0.13 0.09 0.00 8 1 -0.04 -0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 9 1 -0.04 0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 10 1 -0.01 -0.06 0.01 0.30 -0.08 0.00 0.13 0.09 0.00 11 6 -0.15 0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 12 6 -0.15 -0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 13 16 0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 14 8 0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 15 8 0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 16 1 -0.26 0.32 0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 17 1 -0.26 0.32 -0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 18 1 -0.26 -0.32 0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 19 1 -0.26 -0.32 -0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 19 20 21 A A A Frequencies -- 874.6442 884.9391 900.2024 Red. masses -- 1.4866 2.9404 1.8409 Frc consts -- 0.6700 1.3567 0.8789 IR Inten -- 0.0001 11.8050 61.7038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 2 6 0.00 0.00 0.06 0.08 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.06 0.03 0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 -0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 -0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 7 1 0.00 0.00 -0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 8 1 0.00 0.00 -0.42 0.26 0.16 0.00 0.00 0.00 0.07 9 1 0.00 0.00 0.42 0.26 -0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 0.10 0.00 0.00 0.00 -0.29 11 6 0.00 0.00 0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 12 6 0.00 0.00 -0.12 -0.17 0.08 0.00 0.00 0.00 0.15 13 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 16 1 0.06 -0.32 -0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 17 1 -0.07 0.32 -0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 18 1 -0.07 -0.32 0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 19 1 0.06 0.32 0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 22 23 24 A A A Frequencies -- 913.2408 956.4816 983.6336 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7999 0.9378 IR Inten -- 0.0001 1.9696 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 6 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 8 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 9 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 10 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 11 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 15 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 16 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 17 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 18 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 19 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.4812 1036.0434 1052.3824 Red. masses -- 15.5950 1.2137 1.1908 Frc consts -- 9.7191 0.7676 0.7771 IR Inten -- 438.3674 93.1669 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 3 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 4 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 5 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 6 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 8 1 -0.03 0.04 -0.01 0.00 0.00 -0.16 0.00 0.00 -0.08 9 1 -0.03 -0.04 -0.01 0.00 0.00 -0.16 0.00 0.00 0.08 10 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 12 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 13 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 14 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 15 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 16 1 0.10 0.07 0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 17 1 0.13 0.07 -0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 18 1 0.10 -0.07 0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 19 1 0.13 -0.07 -0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 28 29 30 A A A Frequencies -- 1076.2443 1136.8709 1146.4008 Red. masses -- 3.4526 1.4857 1.5252 Frc consts -- 2.3562 1.1313 1.1810 IR Inten -- 76.9391 16.3346 7.7410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 2 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 3 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 4 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 5 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 6 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 7 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 8 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 9 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 10 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 11 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 12 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 13 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 14 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 17 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 18 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 19 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.7180 1204.2519 1209.1259 Red. masses -- 6.3959 1.1307 1.1625 Frc consts -- 5.2980 0.9661 1.0014 IR Inten -- 627.6878 130.2727 30.1637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 7 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.16 0.00 8 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 9 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 10 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.16 0.00 11 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 12 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 13 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 14 8 -0.14 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 -0.19 0.35 0.27 17 1 0.33 -0.26 0.09 0.18 -0.34 0.26 -0.19 0.35 -0.27 18 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 -0.19 -0.34 0.26 19 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 -0.19 -0.34 -0.27 34 35 36 A A A Frequencies -- 1219.2176 1232.4443 1246.3858 Red. masses -- 1.1972 1.2289 1.3695 Frc consts -- 1.0485 1.0997 1.2535 IR Inten -- 56.0397 118.7379 292.5344 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 2 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 3 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 4 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 5 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 6 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 7 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.20 0.26 0.00 8 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 9 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 10 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.26 0.00 11 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 12 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 13 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.39 -0.15 -0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 17 1 -0.39 -0.15 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 18 1 0.39 -0.15 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 19 1 0.39 -0.15 -0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 37 38 39 A A A Frequencies -- 1256.0254 1288.5688 1374.2853 Red. masses -- 1.9402 1.5757 3.9697 Frc consts -- 1.8034 1.5415 4.4174 IR Inten -- 52.0483 0.2296 58.0723 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 2 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 3 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 4 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 5 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 6 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 7 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 8 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 9 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 10 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 11 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 12 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 13 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 15 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 16 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 17 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 18 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 19 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 40 41 42 A A A Frequencies -- 1498.2159 1519.0275 1642.0385 Red. masses -- 5.1484 5.5915 10.3445 Frc consts -- 6.8088 7.6017 16.4334 IR Inten -- 6.2000 78.2495 0.7566 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.17 0.00 -0.06 -0.07 0.00 -0.11 0.45 0.00 2 6 -0.07 0.19 0.00 0.23 0.01 0.00 -0.08 -0.21 0.00 3 6 -0.21 -0.07 0.00 -0.22 0.29 0.00 0.21 0.34 0.00 4 6 0.21 -0.07 0.00 -0.22 -0.29 0.00 0.21 -0.34 0.00 5 6 0.07 0.19 0.00 0.23 -0.01 0.00 -0.08 0.21 0.00 6 6 -0.25 -0.17 0.00 -0.06 0.07 0.00 -0.11 -0.45 0.00 7 1 -0.17 0.50 0.00 -0.16 0.14 0.00 0.15 -0.11 0.00 8 1 0.01 0.16 0.00 -0.46 0.03 0.00 0.08 -0.12 0.00 9 1 -0.01 0.16 0.00 -0.46 -0.03 0.00 0.08 0.12 0.00 10 1 0.17 0.50 0.00 -0.16 -0.14 0.00 0.15 0.11 0.00 11 6 -0.08 -0.01 0.00 0.08 0.07 0.00 -0.05 0.00 0.00 12 6 0.08 -0.01 0.00 0.08 -0.07 0.00 -0.05 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 -0.03 -0.01 0.13 0.02 0.02 0.09 -0.02 0.02 17 1 0.05 -0.03 0.01 0.13 0.02 -0.02 0.09 -0.02 -0.02 18 1 -0.05 -0.03 0.01 0.13 -0.02 0.02 0.09 0.02 0.02 19 1 -0.05 -0.03 -0.01 0.13 -0.02 -0.02 0.09 0.02 -0.02 43 44 45 A A A Frequencies -- 1659.9738 2657.9043 2659.2139 Red. masses -- 11.3497 1.0841 1.0854 Frc consts -- 18.4262 4.5122 4.5220 IR Inten -- 2.6596 0.7103 325.5838 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 12 6 -0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 13 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.02 0.03 -0.07 -0.34 0.39 0.06 0.30 -0.36 17 1 -0.03 0.02 -0.03 0.07 0.33 0.39 -0.06 -0.30 -0.36 18 1 0.03 0.02 -0.03 0.06 -0.30 -0.36 0.07 -0.33 -0.39 19 1 0.03 0.02 0.03 -0.06 0.31 -0.36 -0.07 0.33 -0.39 46 47 48 A A A Frequencies -- 2740.0704 2745.4286 2747.1868 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7537 IR Inten -- 266.3640 24.2240 4.3399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 7 1 0.06 0.03 0.00 -0.01 -0.01 0.00 -0.55 -0.32 0.00 8 1 0.00 -0.13 0.00 0.00 -0.19 0.00 0.00 0.28 0.00 9 1 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 10 1 -0.06 0.03 0.00 -0.02 0.01 0.00 0.55 -0.32 0.00 11 6 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 12 6 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.29 -0.39 -0.06 -0.28 0.38 0.01 0.05 -0.06 17 1 0.06 0.29 0.39 -0.06 -0.29 -0.38 0.01 0.05 0.06 18 1 -0.06 0.29 0.38 -0.06 0.29 0.39 -0.01 0.05 0.07 19 1 -0.06 0.29 -0.38 -0.06 0.29 -0.38 -0.01 0.05 -0.07 49 50 51 A A A Frequencies -- 2753.8199 2758.2897 2767.5409 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8660 IR Inten -- 88.7048 331.1773 81.5846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 -0.04 0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 7 1 0.45 0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 8 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 10 1 0.45 -0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.05 -0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 17 1 0.01 0.05 0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 18 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 19 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 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 -- 714.050462670.450923008.07571 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52747 0.67582 0.59997 Zero-point vibrational energy 357592.2 (Joules/Mol) 85.46659 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.30 183.99 331.67 379.00 429.81 (Kelvin) 430.63 467.50 581.29 647.48 654.67 713.45 769.99 844.48 917.93 1146.06 1147.92 1186.39 1222.98 1258.42 1273.23 1295.19 1313.95 1376.16 1415.23 1479.75 1490.63 1514.14 1548.47 1635.70 1649.41 1705.98 1732.65 1739.66 1754.18 1773.21 1793.27 1807.14 1853.96 1977.29 2155.60 2185.54 2362.52 2388.33 3824.13 3826.01 3942.35 3950.05 3952.58 3962.13 3968.56 3981.87 Zero-point correction= 0.136200 (Hartree/Particle) Thermal correction to Energy= 0.145232 Thermal correction to Enthalpy= 0.146176 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043586 Sum of electronic and thermal Enthalpies= 0.044531 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.134 35.996 93.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.357 30.035 22.333 Vibration 1 0.596 1.977 4.754 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.794 1.875 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176799D-46 -46.752521 -107.651658 Total V=0 0.784965D+16 15.894850 36.599245 Vib (Bot) 0.240889D-60 -60.618183 -139.578524 Vib (Bot) 1 0.400264D+01 0.602347 1.386955 Vib (Bot) 2 0.159508D+01 0.202783 0.466925 Vib (Bot) 3 0.854203D+00 -0.068439 -0.157587 Vib (Bot) 4 0.736101D+00 -0.133063 -0.306388 Vib (Bot) 5 0.637067D+00 -0.195815 -0.450880 Vib (Bot) 6 0.635654D+00 -0.196779 -0.453101 Vib (Bot) 7 0.576813D+00 -0.238965 -0.550237 Vib (Bot) 8 0.439860D+00 -0.356686 -0.821299 Vib (Bot) 9 0.381060D+00 -0.419007 -0.964799 Vib (Bot) 10 0.375344D+00 -0.425570 -0.979912 Vib (Bot) 11 0.332653D+00 -0.478009 -1.100655 Vib (Bot) 12 0.297395D+00 -0.526666 -1.212694 Vib (Bot) 13 0.257814D+00 -0.588694 -1.355517 Vib (V=0) 0.106952D+03 2.029189 4.672379 Vib (V=0) 1 0.453375D+01 0.656458 1.511550 Vib (V=0) 2 0.217161D+01 0.336782 0.775470 Vib (V=0) 3 0.148978D+01 0.173122 0.398628 Vib (V=0) 4 0.138986D+01 0.142970 0.329200 Vib (V=0) 5 0.130985D+01 0.117221 0.269911 Vib (V=0) 6 0.130874D+01 0.116852 0.269063 Vib (V=0) 7 0.126336D+01 0.101526 0.233772 Vib (V=0) 8 0.116594D+01 0.066676 0.153528 Vib (V=0) 9 0.112865D+01 0.052561 0.121026 Vib (V=0) 10 0.112521D+01 0.051232 0.117967 Vib (V=0) 11 0.110055D+01 0.041609 0.095808 Vib (V=0) 12 0.108176D+01 0.034131 0.078589 Vib (V=0) 13 0.106255D+01 0.026351 0.060676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857329D+06 5.933148 13.661577 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048890 -0.000010742 -0.000008026 2 6 -0.000029336 0.000007617 -0.000005339 3 6 0.000006726 0.000024999 -0.000013328 4 6 0.000049699 -0.000010037 0.000013718 5 6 -0.000018841 -0.000032417 0.000005079 6 6 0.000014990 0.000045059 0.000007502 7 1 0.000000170 0.000003996 -0.000002941 8 1 0.000002563 0.000004769 0.000011274 9 1 0.000004515 0.000000151 -0.000011406 10 1 0.000002820 -0.000002039 0.000003432 11 6 0.000001635 -0.000064706 0.000006441 12 6 -0.000060493 0.000063776 0.000015970 13 16 -0.000011952 0.000037742 0.000174307 14 8 -0.000061254 -0.000047858 -0.000085699 15 8 0.000055108 0.000025839 -0.000111147 16 1 -0.000000457 -0.000018034 0.000020332 17 1 0.000002560 0.000015406 -0.000000234 18 1 0.000011663 -0.000033997 -0.000010841 19 1 -0.000019006 -0.000009524 -0.000009095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174307 RMS 0.000039238 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126508 RMS 0.000021591 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00134 0.00583 0.01170 0.01233 0.01362 Eigenvalues --- 0.01655 0.02191 0.02754 0.02757 0.02941 Eigenvalues --- 0.03022 0.03579 0.03664 0.03681 0.05707 Eigenvalues --- 0.05786 0.06597 0.07194 0.07235 0.08144 Eigenvalues --- 0.08942 0.09997 0.10764 0.10945 0.10968 Eigenvalues --- 0.14876 0.15376 0.15409 0.15787 0.16250 Eigenvalues --- 0.16828 0.21427 0.21907 0.24357 0.25059 Eigenvalues --- 0.25198 0.26293 0.26405 0.27498 0.28070 Eigenvalues --- 0.28365 0.28516 0.36948 0.39092 0.46387 Eigenvalues --- 0.46601 0.51616 0.52354 0.53756 0.54473 Eigenvalues --- 0.68727 Angle between quadratic step and forces= 64.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015820 RMS(Int)= 0.00000002 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 2.65019 -0.00004 0.00000 -0.00016 -0.00016 2.65004 R2 2.63755 0.00001 0.00000 0.00011 0.00011 2.63767 R3 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R4 2.63274 -0.00002 0.00000 0.00006 0.00006 2.63280 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68205 -0.00006 0.00000 -0.00018 -0.00018 2.68187 R7 2.81686 -0.00006 0.00000 -0.00012 -0.00012 2.81674 R8 2.63272 -0.00001 0.00000 0.00008 0.00008 2.63280 R9 2.81686 -0.00005 0.00000 -0.00012 -0.00012 2.81674 R10 2.65019 -0.00004 0.00000 -0.00015 -0.00015 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R13 3.36289 -0.00004 0.00000 -0.00011 -0.00011 3.36278 R14 2.09752 -0.00003 0.00000 -0.00005 -0.00005 2.09747 R15 2.09743 0.00001 0.00000 0.00004 0.00004 2.09747 R16 3.36285 -0.00001 0.00000 -0.00006 -0.00006 3.36278 R17 2.09735 0.00003 0.00000 0.00012 0.00012 2.09747 R18 2.09746 -0.00001 0.00000 0.00001 0.00001 2.09747 R19 2.73361 -0.00011 0.00000 -0.00024 -0.00024 2.73338 R20 2.73311 0.00013 0.00000 0.00026 0.00026 2.73338 A1 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A2 2.08627 0.00000 0.00000 0.00007 0.00007 2.08634 A3 2.09436 0.00000 0.00000 -0.00008 -0.00008 2.09428 A4 2.08396 0.00000 0.00000 -0.00004 -0.00004 2.08393 A5 2.09758 0.00001 0.00000 0.00010 0.00010 2.09768 A6 2.10164 0.00000 0.00000 -0.00006 -0.00006 2.10158 A7 2.09664 0.00001 0.00000 0.00005 0.00005 2.09669 A8 2.17198 -0.00001 0.00000 -0.00001 -0.00001 2.17197 A9 2.01456 0.00000 0.00000 -0.00004 -0.00004 2.01453 A10 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A11 2.01453 0.00000 0.00000 -0.00001 -0.00001 2.01453 A12 2.17196 -0.00001 0.00000 0.00001 0.00001 2.17197 A13 2.08395 0.00000 0.00000 -0.00003 -0.00003 2.08393 A14 2.10165 0.00000 0.00000 -0.00007 -0.00007 2.10158 A15 2.09758 0.00001 0.00000 0.00009 0.00009 2.09768 A16 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A17 2.09436 0.00000 0.00000 -0.00008 -0.00008 2.09428 A18 2.08627 0.00000 0.00000 0.00007 0.00007 2.08634 A19 1.83700 0.00001 0.00000 0.00008 0.00008 1.83707 A20 1.94745 -0.00001 0.00000 -0.00014 -0.00014 1.94732 A21 1.94716 0.00000 0.00000 0.00016 0.00016 1.94732 A22 1.95941 0.00000 0.00000 -0.00002 -0.00002 1.95940 A23 1.95937 0.00000 0.00000 0.00003 0.00003 1.95940 A24 1.81685 0.00000 0.00000 -0.00011 -0.00011 1.81673 A25 1.83699 0.00001 0.00000 0.00008 0.00008 1.83707 A26 1.94729 -0.00001 0.00000 0.00003 0.00003 1.94732 A27 1.94756 -0.00002 0.00000 -0.00024 -0.00024 1.94732 A28 1.95914 0.00001 0.00000 0.00026 0.00026 1.95940 A29 1.95932 0.00001 0.00000 0.00008 0.00008 1.95940 A30 1.81695 -0.00001 0.00000 -0.00021 -0.00021 1.81673 A31 1.72170 -0.00002 0.00000 -0.00012 -0.00012 1.72158 A32 1.90869 -0.00001 0.00000 -0.00001 -0.00001 1.90867 A33 1.90854 0.00001 0.00000 0.00013 0.00013 1.90867 A34 2.07452 0.00001 0.00000 0.00011 0.00011 2.07463 A35 3.98320 0.00000 0.00000 0.00009 0.00009 3.98330 A36 3.98306 0.00001 0.00000 0.00024 0.00024 3.98330 A37 4.07531 -0.00001 0.00000 -0.00005 -0.00005 4.07525 A38 4.07528 -0.00001 0.00000 -0.00003 -0.00003 4.07525 D1 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D2 -3.14123 -0.00001 0.00000 -0.00036 -0.00036 3.14159 D3 -3.14145 0.00000 0.00000 -0.00014 -0.00014 3.14159 D4 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D5 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D6 3.14143 0.00000 0.00000 0.00016 0.00016 -3.14159 D7 3.14144 0.00000 0.00000 0.00015 0.00015 3.14159 D8 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D9 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D10 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D11 3.14125 0.00001 0.00000 0.00034 0.00034 3.14159 D12 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D13 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D14 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D15 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D16 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D17 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D18 1.01240 -0.00001 0.00000 -0.00040 -0.00040 1.01201 D19 -1.01201 0.00001 0.00000 0.00000 0.00000 -1.01201 D20 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D21 -2.12899 -0.00001 0.00000 -0.00060 -0.00060 -2.12959 D22 2.12979 0.00001 0.00000 -0.00020 -0.00020 2.12959 D23 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D24 3.14125 0.00001 0.00000 0.00035 0.00035 3.14159 D25 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D26 -0.00013 0.00001 0.00000 0.00013 0.00013 0.00000 D27 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D28 2.12973 0.00000 0.00000 -0.00014 -0.00014 2.12959 D29 -2.12932 0.00000 0.00000 -0.00026 -0.00026 -2.12959 D30 3.14148 0.00000 0.00000 0.00011 0.00011 3.14159 D31 -1.01207 0.00000 0.00000 0.00006 0.00006 -1.01201 D32 1.01207 0.00000 0.00000 -0.00006 -0.00006 1.01201 D33 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D34 -3.14144 0.00000 0.00000 -0.00016 -0.00016 3.14159 D35 -3.14123 -0.00001 0.00000 -0.00036 -0.00036 3.14159 D36 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D37 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D38 -1.99207 0.00001 0.00000 0.00017 0.00017 -1.99189 D39 -2.12184 0.00000 0.00000 0.00009 0.00009 -2.12175 D40 2.16925 0.00001 0.00000 0.00030 0.00030 2.16954 D41 2.12152 0.00000 0.00000 0.00023 0.00023 2.12175 D42 0.12942 0.00002 0.00000 0.00044 0.00044 0.12985 D43 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D44 -1.99206 0.00000 0.00000 0.00017 0.00017 -1.99189 D45 2.12137 0.00000 0.00000 0.00038 0.00038 2.12175 D46 0.12945 0.00000 0.00000 0.00041 0.00041 0.12985 D47 -2.12208 0.00001 0.00000 0.00033 0.00033 -2.12175 D48 2.16918 0.00001 0.00000 0.00036 0.00036 2.16954 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-8.976386D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4193 -DE/DX = -0.0001 ! ! R7 R(3,12) 1.4906 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,13) 1.7796 -DE/DX = 0.0 ! ! R14 R(11,16) 1.11 -DE/DX = 0.0 ! ! R15 R(11,17) 1.1099 -DE/DX = 0.0 ! ! R16 R(12,13) 1.7795 -DE/DX = 0.0 ! ! R17 R(12,18) 1.1099 -DE/DX = 0.0 ! ! R18 R(12,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4466 -DE/DX = -0.0001 ! ! R20 R(13,15) 1.4463 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.468 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5342 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9978 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4023 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1824 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4153 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1288 -DE/DX = 0.0 ! ! A8 A(2,3,12) 124.4452 -DE/DX = 0.0 ! ! A9 A(4,3,12) 115.4259 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1315 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4241 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4444 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4016 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4157 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1827 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4677 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9979 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5344 -DE/DX = 0.0 ! ! A19 A(4,11,13) 105.2521 -DE/DX = 0.0 ! ! A20 A(4,11,16) 111.5809 -DE/DX = 0.0 ! ! A21 A(4,11,17) 111.5639 -DE/DX = 0.0 ! ! A22 A(13,11,16) 112.2661 -DE/DX = 0.0 ! ! A23 A(13,11,17) 112.2636 -DE/DX = 0.0 ! ! A24 A(16,11,17) 104.0977 -DE/DX = 0.0 ! ! A25 A(3,12,13) 105.2518 -DE/DX = 0.0 ! ! A26 A(3,12,18) 111.5714 -DE/DX = 0.0 ! ! A27 A(3,12,19) 111.5871 -DE/DX = 0.0 ! ! A28 A(13,12,18) 112.2503 -DE/DX = 0.0 ! ! A29 A(13,12,19) 112.2605 -DE/DX = 0.0 ! ! A30 A(18,12,19) 104.1033 -DE/DX = 0.0 ! ! A31 A(11,13,12) 98.6461 -DE/DX = 0.0 ! ! A32 A(11,13,14) 109.3596 -DE/DX = 0.0 ! ! A33 A(12,13,15) 109.3511 -DE/DX = 0.0 ! ! A34 A(14,13,15) 118.8612 -DE/DX = 0.0 ! ! A35 L(11,13,15,14,-1) 228.2208 -DE/DX = 0.0 ! ! A36 L(12,13,14,15,-1) 228.2123 -DE/DX = 0.0 ! ! A37 L(11,13,15,14,-2) 233.4979 -DE/DX = 0.0 ! ! A38 L(12,13,14,15,-2) 233.4965 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0112 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0206 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.008 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0174 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0118 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -180.0092 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9914 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.006 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0103 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0018 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9803 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -0.0076 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0102 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -180.0009 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -180.0009 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.012 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) 180.0006 -DE/DX = 0.0 ! ! D18 D(2,3,12,18) 58.0064 -DE/DX = 0.0 ! ! D19 D(2,3,12,19) -57.9837 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) 0.0122 -DE/DX = 0.0 ! ! D21 D(4,3,12,18) -121.982 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 122.0279 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0106 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.9801 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 180.0016 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -0.0077 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) 0.0053 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 122.0244 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -122.0012 -DE/DX = 0.0 ! ! D30 D(5,4,11,13) 179.9936 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -57.9873 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 57.9872 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0115 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 180.0089 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 180.0207 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0181 -DE/DX = 0.0 ! ! D37 D(4,11,13,12) 0.0019 -DE/DX = 0.0 ! ! D38 D(4,11,13,14) -114.1371 -DE/DX = 0.0 ! ! D39 D(16,11,13,12) -121.5724 -DE/DX = 0.0 ! ! D40 D(16,11,13,14) 124.2886 -DE/DX = 0.0 ! ! D41 D(17,11,13,12) 121.5539 -DE/DX = 0.0 ! ! D42 D(17,11,13,14) 7.415 -DE/DX = 0.0 ! ! D43 D(3,12,13,11) -0.0078 -DE/DX = 0.0 ! ! D44 D(3,12,13,15) -114.1366 -DE/DX = 0.0 ! ! D45 D(18,12,13,11) 121.5456 -DE/DX = 0.0 ! ! D46 D(18,12,13,15) 7.4167 -DE/DX = 0.0 ! ! D47 D(19,12,13,11) -121.5862 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:11:23 2018.