Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15220. 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 10-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_ frzoptPM6_opt+freqPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- ooksinatt1_frzoptPM6_opt+freqPM6 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.33975 -0.72615 -1.05223 H -0.80881 -1.65723 -1.41541 C -0.60959 0.44427 -1.66138 H -1.37097 0.5422 -2.43755 C -0.02116 1.66928 -1.1328 H -0.39389 2.61867 -1.50681 C 0.81715 1.57382 -0.08311 H 1.10503 2.44681 0.50796 C 1.57888 0.32392 0.18295 C 0.98493 -0.91612 -0.38345 C 1.57132 -2.11885 -0.33833 H 1.13593 -3.01314 -0.75827 H 2.5371 -2.29471 0.11298 C 2.7256 0.35111 0.87566 H 3.32381 -0.52558 1.07828 H 3.14654 1.25514 1.29236 S -1.36214 -0.33276 0.73941 O -2.74661 -0.49048 0.40909 O -0.64397 0.78353 1.19741 Add virtual bond connecting atoms S17 and C1 Dist= 3.97D+00. Add virtual bond connecting atoms O19 and C7 Dist= 3.96D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.104 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3468 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.496 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4582 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0863 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3467 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4877 calculate D2E/DX2 analytically ! ! R11 R(7,19) 2.0974 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.487 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.34 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3388 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0797 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0804 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.432 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4041 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9348 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 114.5929 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 103.4028 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 119.3386 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 97.2126 calculate D2E/DX2 analytically ! ! A6 A(10,1,17) 94.2141 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 122.6363 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 119.0309 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 117.633 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 118.0945 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.306 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 122.9466 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 121.9309 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 121.1751 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 93.9526 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 116.0739 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 98.8756 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 86.0394 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 115.3393 calculate D2E/DX2 analytically ! ! A20 A(7,9,14) 120.9021 calculate D2E/DX2 analytically ! ! A21 A(10,9,14) 123.7544 calculate D2E/DX2 analytically ! ! A22 A(1,10,9) 114.7114 calculate D2E/DX2 analytically ! ! A23 A(1,10,11) 121.129 calculate D2E/DX2 analytically ! ! A24 A(9,10,11) 124.1492 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 123.6671 calculate D2E/DX2 analytically ! ! A26 A(10,11,13) 123.4915 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.8379 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 123.6605 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 123.3386 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.0008 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 104.6702 calculate D2E/DX2 analytically ! ! A32 A(1,17,19) 100.2648 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 131.0917 calculate D2E/DX2 analytically ! ! A34 A(7,19,17) 117.1749 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 7.4087 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 177.5897 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 158.3999 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -31.4191 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) -102.6197 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) 67.5614 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) -176.3074 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 4.8189 calculate D2E/DX2 analytically ! ! D9 D(3,1,10,9) 31.2201 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,11) -147.6536 calculate D2E/DX2 analytically ! ! D11 D(17,1,10,9) -69.4893 calculate D2E/DX2 analytically ! ! D12 D(17,1,10,11) 111.637 calculate D2E/DX2 analytically ! ! D13 D(2,1,17,18) -47.2967 calculate D2E/DX2 analytically ! ! D14 D(2,1,17,19) 175.1525 calculate D2E/DX2 analytically ! ! D15 D(3,1,17,18) 75.8807 calculate D2E/DX2 analytically ! ! D16 D(3,1,17,19) -61.6701 calculate D2E/DX2 analytically ! ! D17 D(10,1,17,18) -163.8184 calculate D2E/DX2 analytically ! ! D18 D(10,1,17,19) 58.6308 calculate D2E/DX2 analytically ! ! D19 D(1,3,5,6) -168.346 calculate D2E/DX2 analytically ! ! D20 D(1,3,5,7) 2.6709 calculate D2E/DX2 analytically ! ! D21 D(4,3,5,6) 2.3252 calculate D2E/DX2 analytically ! ! D22 D(4,3,5,7) 173.3421 calculate D2E/DX2 analytically ! ! D23 D(3,5,7,8) -165.2647 calculate D2E/DX2 analytically ! ! D24 D(3,5,7,9) 25.5136 calculate D2E/DX2 analytically ! ! D25 D(3,5,7,19) -62.2447 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,8) 5.2878 calculate D2E/DX2 analytically ! ! D27 D(6,5,7,9) -163.9339 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,19) 108.3079 calculate D2E/DX2 analytically ! ! D29 D(5,7,9,10) -23.7209 calculate D2E/DX2 analytically ! ! D30 D(5,7,9,14) 155.5558 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) 166.4564 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,14) -14.2669 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,10) 68.5068 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,14) -112.2166 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,17) 51.8904 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,17) 175.0773 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,17) -69.1304 calculate D2E/DX2 analytically ! ! D38 D(7,9,10,1) -4.1093 calculate D2E/DX2 analytically ! ! D39 D(7,9,10,11) 174.7257 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,1) 176.6372 calculate D2E/DX2 analytically ! ! D41 D(14,9,10,11) -4.5278 calculate D2E/DX2 analytically ! ! D42 D(7,9,14,15) -178.7869 calculate D2E/DX2 analytically ! ! D43 D(7,9,14,16) 1.3791 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,15) 0.4268 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,16) -179.4072 calculate D2E/DX2 analytically ! ! D46 D(1,10,11,12) -0.7979 calculate D2E/DX2 analytically ! ! D47 D(1,10,11,13) 178.4666 calculate D2E/DX2 analytically ! ! D48 D(9,10,11,12) -179.5615 calculate D2E/DX2 analytically ! ! D49 D(9,10,11,13) -0.297 calculate D2E/DX2 analytically ! ! D50 D(1,17,19,7) 5.8431 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,7) -114.1195 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339754 -0.726145 -1.052229 2 1 0 -0.808812 -1.657226 -1.415408 3 6 0 -0.609594 0.444265 -1.661381 4 1 0 -1.370965 0.542204 -2.437546 5 6 0 -0.021160 1.669279 -1.132804 6 1 0 -0.393889 2.618668 -1.506814 7 6 0 0.817154 1.573823 -0.083112 8 1 0 1.105026 2.446812 0.507956 9 6 0 1.578877 0.323919 0.182952 10 6 0 0.984927 -0.916119 -0.383450 11 6 0 1.571323 -2.118852 -0.338327 12 1 0 1.135927 -3.013144 -0.758271 13 1 0 2.537103 -2.294711 0.112980 14 6 0 2.725595 0.351106 0.875662 15 1 0 3.323813 -0.525581 1.078276 16 1 0 3.146538 1.255140 1.292357 17 16 0 -1.362144 -0.332762 0.739410 18 8 0 -2.746605 -0.490478 0.409093 19 8 0 -0.643974 0.783525 1.197413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104005 0.000000 3 C 1.346751 2.125195 0.000000 4 H 2.142711 2.489633 1.091655 0.000000 5 C 2.417861 3.430145 1.458186 2.189663 0.000000 6 H 3.375996 4.296951 2.190536 2.476417 1.086347 7 C 2.750905 3.854667 2.408826 3.375717 1.346750 8 H 3.819584 4.919881 3.414109 4.293489 2.136573 9 C 2.511862 3.490093 2.864516 3.951737 2.470086 10 C 1.496040 2.198107 2.454842 3.449093 2.873678 11 C 2.470122 2.652969 3.616136 4.488318 4.185347 12 H 2.737592 2.460153 3.976950 4.663150 4.837790 13 H 3.477703 3.733297 4.533437 5.461343 4.879539 14 C 3.778042 4.666308 4.191509 5.272160 3.649134 15 H 4.242759 4.957587 4.890604 5.961720 4.571119 16 H 4.645084 5.608802 4.846712 5.901550 4.010889 17 S 2.100000 2.589135 2.633230 3.295253 3.051490 18 O 2.825585 2.906053 3.118882 3.325984 3.803952 19 O 2.726269 3.579284 2.879059 3.714792 2.569507 6 7 8 9 10 6 H 0.000000 7 C 2.141321 0.000000 8 H 2.517058 1.092859 0.000000 9 C 3.465976 1.487707 2.199281 0.000000 10 C 3.956994 2.513595 3.481140 1.487038 0.000000 11 C 5.260372 3.777533 4.666789 2.497783 1.338829 12 H 5.883703 4.647335 5.604945 3.495439 2.135604 13 H 5.946069 4.238187 4.968792 2.789322 2.134528 14 C 4.533124 2.460982 2.674591 1.339981 2.494223 15 H 5.512740 3.469821 3.752786 2.137301 2.785597 16 H 4.714784 2.723877 2.490610 2.134365 3.492171 17 S 3.833273 3.010141 3.723779 3.064389 2.666432 18 O 4.344279 4.147768 4.844843 4.407287 3.838441 19 O 3.277672 2.097429 2.510154 2.486249 2.835707 11 12 13 14 15 11 C 0.000000 12 H 1.079667 0.000000 13 H 1.080433 1.799588 0.000000 14 C 2.984427 4.063860 2.759993 0.000000 15 H 2.759800 3.787838 2.163453 1.080508 0.000000 16 H 4.065004 5.144500 3.789958 1.080789 1.802283 17 S 3.599564 3.958264 4.409738 4.146788 4.702149 18 O 4.674905 4.775001 5.591110 5.556161 6.107292 19 O 3.961039 4.626818 4.557497 3.412405 4.179867 16 17 18 19 16 H 0.000000 17 S 4.812005 0.000000 18 O 6.209386 1.432032 0.000000 19 O 3.820918 1.404148 2.581780 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339754 0.726145 1.052229 2 1 0 -0.808812 1.657226 1.415408 3 6 0 -0.609594 -0.444265 1.661381 4 1 0 -1.370965 -0.542204 2.437546 5 6 0 -0.021160 -1.669279 1.132804 6 1 0 -0.393890 -2.618668 1.506814 7 6 0 0.817154 -1.573823 0.083112 8 1 0 1.105025 -2.446812 -0.507956 9 6 0 1.578877 -0.323919 -0.182952 10 6 0 0.984927 0.916119 0.383450 11 6 0 1.571323 2.118852 0.338327 12 1 0 1.135927 3.013144 0.758271 13 1 0 2.537103 2.294711 -0.112980 14 6 0 2.725595 -0.351106 -0.875662 15 1 0 3.323813 0.525580 -1.078276 16 1 0 3.146538 -1.255141 -1.292357 17 16 0 -1.362144 0.332762 -0.739410 18 8 0 -2.746605 0.490479 -0.409093 19 8 0 -0.643974 -0.783525 -1.197413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5840352 0.9626756 0.8684862 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2396022362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.169880731339E-01 A.U. after 20 cycles NFock= 19 Conv=0.50D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=7.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=3.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.83D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.61D-07 Max=8.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.38D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.25D-09 Max=5.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19355 -1.11053 -1.08730 -1.02180 -1.00198 Alpha occ. eigenvalues -- -0.91368 -0.84955 -0.77716 -0.74281 -0.71804 Alpha occ. eigenvalues -- -0.63988 -0.61400 -0.60532 -0.59175 -0.55004 Alpha occ. eigenvalues -- -0.53838 -0.53332 -0.52494 -0.51768 -0.49275 Alpha occ. eigenvalues -- -0.46810 -0.45997 -0.44424 -0.43649 -0.42773 Alpha occ. eigenvalues -- -0.40928 -0.38415 -0.34466 -0.31556 Alpha virt. eigenvalues -- -0.03520 -0.00446 0.02009 0.02866 0.05205 Alpha virt. eigenvalues -- 0.08169 0.11014 0.12501 0.13104 0.14294 Alpha virt. eigenvalues -- 0.15392 0.17450 0.18735 0.19113 0.19966 Alpha virt. eigenvalues -- 0.20265 0.20883 0.21069 0.21323 0.21782 Alpha virt. eigenvalues -- 0.21904 0.22279 0.23084 0.30163 0.30778 Alpha virt. eigenvalues -- 0.31511 0.31983 0.35091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.308396 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.822281 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.051966 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.846534 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.284845 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832748 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.965201 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850196 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.979737 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.914526 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.388702 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838455 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835371 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.339678 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840889 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840139 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.772867 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.664775 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.622693 Mulliken charges: 1 1 C -0.308396 2 H 0.177719 3 C -0.051966 4 H 0.153466 5 C -0.284845 6 H 0.167252 7 C 0.034799 8 H 0.149804 9 C 0.020263 10 C 0.085474 11 C -0.388702 12 H 0.161545 13 H 0.164629 14 C -0.339678 15 H 0.159111 16 H 0.159861 17 S 1.227133 18 O -0.664775 19 O -0.622693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.130677 3 C 0.101500 5 C -0.117594 7 C 0.184602 9 C 0.020263 10 C 0.085474 11 C -0.062528 14 C -0.020706 17 S 1.227133 18 O -0.664775 19 O -0.622693 APT charges: 1 1 C -0.308396 2 H 0.177719 3 C -0.051966 4 H 0.153466 5 C -0.284845 6 H 0.167252 7 C 0.034799 8 H 0.149804 9 C 0.020263 10 C 0.085474 11 C -0.388702 12 H 0.161545 13 H 0.164629 14 C -0.339678 15 H 0.159111 16 H 0.159861 17 S 1.227133 18 O -0.664775 19 O -0.622693 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.130677 3 C 0.101500 5 C -0.117594 7 C 0.184602 9 C 0.020263 10 C 0.085474 11 C -0.062528 14 C -0.020706 17 S 1.227133 18 O -0.664775 19 O -0.622693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6798 Y= 0.5305 Z= 0.7576 Tot= 2.8349 N-N= 3.492396022362D+02 E-N=-6.264028144705D+02 KE=-3.461311686826D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 93.220 -16.266 90.601 -23.264 0.524 66.304 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023788221 -0.045083199 -0.005142998 2 1 -0.000008929 -0.000007802 -0.000009013 3 6 -0.001545115 0.055172755 -0.013767908 4 1 0.000003064 -0.000001754 0.000000934 5 6 -0.024627295 -0.013759404 -0.028166610 6 1 0.000001972 -0.000003463 0.000000976 7 6 0.022660509 0.001051664 0.016471787 8 1 0.000002846 0.000009815 0.000004483 9 6 -0.000002502 0.000042101 0.000005663 10 6 -0.000023225 -0.000023836 -0.000013632 11 6 0.000000870 -0.000002581 0.000001250 12 1 0.000001539 0.000000056 -0.000002001 13 1 0.000003426 -0.000000439 -0.000000669 14 6 0.000006350 -0.000006867 0.000009418 15 1 -0.000000218 -0.000001083 -0.000000710 16 1 0.000000665 0.000000481 -0.000002307 17 16 -0.039841696 -0.033596021 0.009618688 18 8 -0.000080756 -0.000007582 -0.000010285 19 8 0.019660274 0.036217157 0.021002933 ------------------------------------------------------------------- Cartesian Forces: Max 0.055172755 RMS 0.015208390 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044207497 RMS 0.007673404 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00915 0.00206 0.00520 0.01006 0.01159 Eigenvalues --- 0.01609 0.01784 0.01800 0.01907 0.01951 Eigenvalues --- 0.02133 0.02304 0.02548 0.03691 0.04416 Eigenvalues --- 0.04478 0.04815 0.05732 0.06234 0.06988 Eigenvalues --- 0.07654 0.08509 0.08522 0.08586 0.09751 Eigenvalues --- 0.10230 0.10596 0.10681 0.10770 0.12891 Eigenvalues --- 0.14648 0.15429 0.16742 0.25781 0.25872 Eigenvalues --- 0.26683 0.26853 0.26929 0.27596 0.27957 Eigenvalues --- 0.28064 0.33438 0.34189 0.35310 0.38833 Eigenvalues --- 0.48848 0.51154 0.61956 0.68480 0.76013 Eigenvalues --- 0.76975 Eigenvectors required to have negative eigenvalues: R11 R4 D24 D29 D30 1 -0.73657 -0.27985 0.20542 -0.20106 -0.17406 D27 D4 D9 D3 D10 1 0.17365 -0.16953 0.15706 -0.14653 0.13302 RFO step: Lambda0=1.704489875D-03 Lambda=-1.68108691D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.03276648 RMS(Int)= 0.00282282 Iteration 2 RMS(Cart)= 0.00273381 RMS(Int)= 0.00037846 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00037842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08627 0.00001 0.00000 -0.01056 -0.01056 2.07570 R2 2.54499 0.04421 0.00000 0.05784 0.05803 2.60302 R3 2.82711 0.00116 0.00000 -0.01307 -0.01318 2.81392 R4 3.96843 0.02652 0.00000 0.09009 0.09064 4.05907 R5 2.06293 0.00000 0.00000 0.00094 0.00094 2.06386 R6 2.75557 -0.01750 0.00000 -0.07007 -0.07000 2.68558 R7 2.05290 0.00000 0.00000 0.00011 0.00011 2.05301 R8 2.54499 0.02975 0.00000 0.05182 0.05172 2.59671 R9 2.06520 0.00001 0.00000 -0.00305 -0.00305 2.06216 R10 2.81136 0.00252 0.00000 0.00270 0.00280 2.81415 R11 3.96357 0.00797 0.00000 -0.22733 -0.22791 3.73566 R12 2.81009 0.00442 0.00000 0.00132 0.00129 2.81139 R13 2.53220 0.00001 0.00000 -0.00030 -0.00030 2.53190 R14 2.53002 0.00001 0.00000 0.00100 0.00100 2.53102 R15 2.04027 0.00000 0.00000 -0.00020 -0.00020 2.04007 R16 2.04172 0.00000 0.00000 -0.00089 -0.00089 2.04083 R17 2.04186 0.00000 0.00000 0.00079 0.00079 2.04266 R18 2.04240 0.00000 0.00000 0.00019 0.00019 2.04259 R19 2.70615 0.00008 0.00000 0.00246 0.00246 2.70861 R20 2.65346 0.04393 0.00000 0.07931 0.07917 2.73263 A1 2.09326 0.00154 0.00000 -0.00769 -0.00757 2.08569 A2 2.00002 0.00178 0.00000 0.01225 0.01223 2.01225 A3 1.80472 -0.00212 0.00000 0.01954 0.01901 1.82373 A4 2.08285 -0.00350 0.00000 -0.01179 -0.01216 2.07069 A5 1.69668 0.00091 0.00000 -0.00990 -0.00958 1.68710 A6 1.64435 0.00132 0.00000 0.00556 0.00580 1.65014 A7 2.14041 0.00073 0.00000 -0.02492 -0.02492 2.11548 A8 2.07748 -0.00144 0.00000 0.00404 0.00397 2.08145 A9 2.05308 0.00090 0.00000 0.02146 0.02154 2.07462 A10 2.06114 -0.00065 0.00000 0.02416 0.02428 2.08542 A11 2.06483 0.00202 0.00000 -0.00347 -0.00385 2.06098 A12 2.14582 -0.00108 0.00000 -0.02176 -0.02154 2.12428 A13 2.12810 0.00008 0.00000 -0.00451 -0.00456 2.12354 A14 2.11491 -0.00194 0.00000 -0.01844 -0.01955 2.09535 A15 1.63978 0.00423 0.00000 0.03954 0.04002 1.67980 A16 2.02587 0.00164 0.00000 0.01402 0.01378 2.03965 A17 1.72570 -0.00426 0.00000 -0.03498 -0.03503 1.69068 A18 1.50167 0.00102 0.00000 0.04326 0.04366 1.54533 A19 2.01305 0.00309 0.00000 -0.00327 -0.00335 2.00970 A20 2.11014 -0.00153 0.00000 -0.00082 -0.00079 2.10935 A21 2.15992 -0.00158 0.00000 0.00416 0.00419 2.16412 A22 2.00209 0.00215 0.00000 -0.00153 -0.00181 2.00028 A23 2.11410 -0.00106 0.00000 0.00532 0.00546 2.11956 A24 2.16681 -0.00111 0.00000 -0.00375 -0.00361 2.16320 A25 2.15840 0.00000 0.00000 -0.00200 -0.00200 2.15640 A26 2.15533 0.00000 0.00000 0.00149 0.00149 2.15682 A27 1.96939 0.00000 0.00000 0.00051 0.00051 1.96990 A28 2.15828 0.00000 0.00000 -0.00152 -0.00152 2.15676 A29 2.15266 0.00000 0.00000 0.00113 0.00113 2.15380 A30 1.97224 0.00000 0.00000 0.00039 0.00039 1.97263 A31 1.82684 0.00317 0.00000 -0.00234 -0.00420 1.82264 A32 1.74995 -0.00705 0.00000 -0.04354 -0.04365 1.70630 A33 2.28798 0.00213 0.00000 -0.02569 -0.02694 2.26104 A34 2.04509 -0.00199 0.00000 0.03787 0.03757 2.08266 D1 0.12931 -0.00022 0.00000 -0.01433 -0.01426 0.11505 D2 3.09953 0.00122 0.00000 -0.00808 -0.00801 3.09151 D3 2.76460 -0.00012 0.00000 -0.02678 -0.02686 2.73774 D4 -0.54837 0.00132 0.00000 -0.02053 -0.02061 -0.56898 D5 -1.79105 0.00121 0.00000 -0.02868 -0.02823 -1.81928 D6 1.17917 0.00265 0.00000 -0.02244 -0.02199 1.15718 D7 -3.07715 -0.00135 0.00000 -0.00063 -0.00089 -3.07803 D8 0.08411 -0.00031 0.00000 -0.00264 -0.00277 0.08133 D9 0.54489 -0.00149 0.00000 0.01630 0.01635 0.56124 D10 -2.57704 -0.00045 0.00000 0.01429 0.01447 -2.56258 D11 -1.21282 -0.00269 0.00000 0.02668 0.02628 -1.18654 D12 1.94843 -0.00165 0.00000 0.02467 0.02439 1.97283 D13 -0.82548 -0.00007 0.00000 -0.03648 -0.03619 -0.86167 D14 3.05699 -0.00020 0.00000 0.02046 0.02025 3.07724 D15 1.32437 0.00127 0.00000 -0.04237 -0.04209 1.28227 D16 -1.07635 0.00114 0.00000 0.01457 0.01435 -1.06200 D17 -2.85917 -0.00190 0.00000 -0.05493 -0.05494 -2.91411 D18 1.02330 -0.00203 0.00000 0.00201 0.00150 1.02480 D19 -2.93819 -0.00189 0.00000 -0.01275 -0.01256 -2.95075 D20 0.04662 -0.00005 0.00000 -0.02210 -0.02207 0.02455 D21 0.04058 -0.00052 0.00000 -0.01128 -0.01098 0.02960 D22 3.02539 0.00132 0.00000 -0.02064 -0.02049 3.00490 D23 -2.88441 -0.00239 0.00000 0.00688 0.00715 -2.87726 D24 0.44530 -0.00105 0.00000 0.06353 0.06318 0.50847 D25 -1.08638 -0.00470 0.00000 -0.01006 -0.00968 -1.09605 D26 0.09229 -0.00040 0.00000 0.00153 0.00184 0.09413 D27 -2.86119 0.00094 0.00000 0.05817 0.05787 -2.80331 D28 1.89033 -0.00271 0.00000 -0.01542 -0.01498 1.87534 D29 -0.41401 -0.00035 0.00000 -0.06314 -0.06272 -0.47672 D30 2.71496 -0.00151 0.00000 -0.05658 -0.05623 2.65873 D31 2.90521 0.00105 0.00000 -0.00798 -0.00763 2.89758 D32 -0.24900 -0.00011 0.00000 -0.00143 -0.00115 -0.25015 D33 1.19567 0.00529 0.00000 0.01003 0.00962 1.20529 D34 -1.95855 0.00414 0.00000 0.01658 0.01610 -1.94244 D35 0.90566 0.00069 0.00000 -0.00567 -0.00500 0.90066 D36 3.05568 0.00096 0.00000 -0.00760 -0.00764 3.04804 D37 -1.20655 0.00276 0.00000 0.01269 0.01144 -1.19511 D38 -0.07172 -0.00009 0.00000 0.02047 0.02055 -0.05117 D39 3.04954 -0.00117 0.00000 0.02266 0.02261 3.07214 D40 3.08290 0.00110 0.00000 0.01375 0.01388 3.09678 D41 -0.07903 0.00002 0.00000 0.01595 0.01593 -0.06309 D42 -3.12042 0.00061 0.00000 -0.00338 -0.00336 -3.12379 D43 0.02407 0.00061 0.00000 -0.00533 -0.00531 0.01876 D44 0.00745 -0.00061 0.00000 0.00368 0.00366 0.01111 D45 -3.13125 -0.00061 0.00000 0.00174 0.00172 -3.12953 D46 -0.01393 -0.00055 0.00000 0.00422 0.00415 -0.00978 D47 3.11483 -0.00055 0.00000 0.00443 0.00436 3.11919 D48 -3.13394 0.00055 0.00000 0.00198 0.00205 -3.13189 D49 -0.00518 0.00055 0.00000 0.00218 0.00226 -0.00293 D50 0.10198 0.00028 0.00000 -0.00085 -0.00056 0.10142 D51 -1.99176 0.00183 0.00000 0.06934 0.06819 -1.92357 Item Value Threshold Converged? Maximum Force 0.044207 0.000450 NO RMS Force 0.007673 0.000300 NO Maximum Displacement 0.167298 0.001800 NO RMS Displacement 0.033879 0.001200 NO Predicted change in Energy=-7.129047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334276 -0.746706 -1.047881 2 1 0 -0.803881 -1.666114 -1.422948 3 6 0 -0.598998 0.453001 -1.670789 4 1 0 -1.347744 0.526469 -2.462479 5 6 0 -0.037769 1.647739 -1.144217 6 1 0 -0.381081 2.609020 -1.516177 7 6 0 0.776784 1.548815 -0.041983 8 1 0 1.041312 2.422983 0.555241 9 6 0 1.569691 0.309924 0.190666 10 6 0 0.987056 -0.931300 -0.386582 11 6 0 1.588550 -2.127412 -0.349135 12 1 0 1.163792 -3.022566 -0.777770 13 1 0 2.554665 -2.296230 0.103018 14 6 0 2.724193 0.350247 0.869362 15 1 0 3.342147 -0.518070 1.049814 16 1 0 3.133446 1.256018 1.294113 17 16 0 -1.379817 -0.315450 0.778215 18 8 0 -2.766246 -0.401948 0.424967 19 8 0 -0.602438 0.835302 1.181324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098414 0.000000 3 C 1.377457 2.143373 0.000000 4 H 2.156196 2.486731 1.092150 0.000000 5 C 2.414656 3.412658 1.421146 2.170506 0.000000 6 H 3.388568 4.297001 2.172513 2.483333 1.086407 7 C 2.741478 3.839444 2.397205 3.378996 1.374118 8 H 3.809091 4.902926 3.395093 4.290803 2.157215 9 C 2.505106 3.484583 2.861590 3.949367 2.481045 10 C 1.489064 2.195783 2.465978 3.447570 2.876755 11 C 2.468168 2.662629 3.631895 4.486773 4.186744 12 H 2.738011 2.475471 3.998059 4.662801 4.836298 13 H 3.474417 3.742386 4.544255 5.456941 4.881721 14 C 3.772712 4.665586 4.184080 5.264304 3.656011 15 H 4.238949 4.962067 4.886439 5.951668 4.574749 16 H 4.639066 5.605695 4.833903 5.892817 4.019390 17 S 2.147968 2.645961 2.682874 3.348426 3.057932 18 O 2.864022 2.977210 3.133703 3.348350 3.756080 19 O 2.746637 3.616613 2.877623 3.732045 2.527261 6 7 8 9 10 6 H 0.000000 7 C 2.153587 0.000000 8 H 2.519640 1.091248 0.000000 9 C 3.464775 1.489187 2.208419 0.000000 10 C 3.960007 2.512754 3.484421 1.487722 0.000000 11 C 5.260724 3.777294 4.671558 2.496467 1.339358 12 H 5.886140 4.646362 5.607666 3.494011 2.134867 13 H 5.941539 4.238663 4.976517 2.787454 2.135448 14 C 4.520573 2.461609 2.688307 1.339824 2.497479 15 H 5.497766 3.470608 3.766728 2.136659 2.789345 16 H 4.698962 2.724837 2.506943 2.134951 3.495151 17 S 3.848926 2.966333 3.662048 3.071791 2.708895 18 O 4.303833 4.071434 4.742858 4.400228 3.876352 19 O 3.235983 1.976824 2.369520 2.444498 2.847052 11 12 13 14 15 11 C 0.000000 12 H 1.079559 0.000000 13 H 1.079963 1.799410 0.000000 14 C 2.985500 4.064942 2.760410 0.000000 15 H 2.760823 3.789168 2.162962 1.080928 0.000000 16 H 4.066271 5.145728 3.791064 1.080890 1.802949 17 S 3.655862 4.027345 4.456403 4.158648 4.734107 18 O 4.747706 4.874363 5.657213 5.559515 6.141367 19 O 3.990038 4.673410 4.575646 3.376251 4.172369 16 17 18 19 16 H 0.000000 17 S 4.806787 0.000000 18 O 6.189558 1.433336 0.000000 19 O 3.761190 1.446044 2.604789 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295509 0.809383 1.025243 2 1 0 -0.729632 1.759379 1.365181 3 6 0 -0.596208 -0.353563 1.699428 4 1 0 -1.340075 -0.368001 2.498956 5 6 0 -0.081398 -1.587953 1.218898 6 1 0 -0.454569 -2.520437 1.633020 7 6 0 0.726391 -1.563228 0.107562 8 1 0 0.955188 -2.470047 -0.454714 9 6 0 1.559720 -0.363533 -0.182214 10 6 0 1.025576 0.920118 0.347171 11 6 0 1.667844 2.091864 0.255606 12 1 0 1.278168 3.018284 0.649744 13 1 0 2.635228 2.207925 -0.210247 14 6 0 2.706128 -0.472260 -0.867091 15 1 0 3.352221 0.365688 -1.088022 16 1 0 3.079974 -1.408579 -1.256794 17 16 0 -1.371364 0.339944 -0.773625 18 8 0 -2.750806 0.489458 -0.414126 19 8 0 -0.637935 -0.852993 -1.134217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5793543 0.9558657 0.8672773 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9932249585 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\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 0.023726 -0.002400 0.013734 Ang= 3.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.934187306649E-02 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010837539 -0.020884055 -0.002305060 2 1 -0.000282306 0.000178648 0.000204619 3 6 -0.002184758 0.023636239 -0.006150901 4 1 0.000133744 -0.000303052 -0.000190385 5 6 -0.011258395 -0.004252389 -0.014170520 6 1 0.000425990 0.000164367 -0.000207253 7 6 0.006596914 -0.002335031 0.012431061 8 1 0.000270628 0.000417824 -0.000116805 9 6 0.001306217 -0.000221593 -0.000367314 10 6 -0.000369699 0.000368028 -0.000091364 11 6 0.000119950 -0.000051433 0.000290959 12 1 0.000006153 0.000045184 -0.000032677 13 1 -0.000058039 -0.000027311 0.000032791 14 6 -0.000033905 0.000049471 -0.000121333 15 1 -0.000021137 -0.000032993 0.000033626 16 1 0.000029172 0.000000137 -0.000032120 17 16 -0.017878364 -0.016482504 0.004050573 18 8 -0.000090348 0.000458577 -0.000457649 19 8 0.012450644 0.019271886 0.007199752 ------------------------------------------------------------------- Cartesian Forces: Max 0.023636239 RMS 0.007131409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021306661 RMS 0.003525288 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01771 0.00221 0.00534 0.01015 0.01160 Eigenvalues --- 0.01609 0.01780 0.01800 0.01948 0.01971 Eigenvalues --- 0.02195 0.02314 0.02545 0.03696 0.04417 Eigenvalues --- 0.04480 0.04823 0.05748 0.06199 0.06984 Eigenvalues --- 0.07641 0.08509 0.08585 0.08701 0.09743 Eigenvalues --- 0.10279 0.10612 0.10684 0.10772 0.12877 Eigenvalues --- 0.14647 0.15421 0.16741 0.25782 0.25871 Eigenvalues --- 0.26680 0.26853 0.26928 0.27596 0.27957 Eigenvalues --- 0.28063 0.33430 0.34146 0.35037 0.38817 Eigenvalues --- 0.48627 0.50928 0.61933 0.67462 0.76012 Eigenvalues --- 0.76946 Eigenvectors required to have negative eigenvalues: R11 R4 D24 D29 D27 1 -0.75820 -0.28595 0.18874 -0.18505 0.16829 D4 D30 D9 D3 D10 1 -0.15738 -0.15511 0.14599 -0.14021 0.11755 RFO step: Lambda0=4.365260315D-04 Lambda=-4.48040878D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02483400 RMS(Int)= 0.00062284 Iteration 2 RMS(Cart)= 0.00079919 RMS(Int)= 0.00035559 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00035559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07570 -0.00010 0.00000 -0.01054 -0.01054 2.06516 R2 2.60302 0.01981 0.00000 0.01518 0.01531 2.61833 R3 2.81392 0.00065 0.00000 -0.01772 -0.01778 2.79615 R4 4.05907 0.01067 0.00000 0.19526 0.19525 4.25432 R5 2.06386 0.00003 0.00000 0.00042 0.00042 2.06429 R6 2.68558 -0.00640 0.00000 -0.01322 -0.01319 2.67238 R7 2.05301 0.00008 0.00000 -0.00009 -0.00009 2.05292 R8 2.59671 0.01529 0.00000 0.01613 0.01603 2.61273 R9 2.06216 0.00034 0.00000 0.00012 0.00012 2.06228 R10 2.81415 0.00166 0.00000 -0.00447 -0.00449 2.80966 R11 3.73566 -0.00003 0.00000 0.05960 0.05965 3.79530 R12 2.81139 0.00210 0.00000 0.00032 0.00024 2.81163 R13 2.53190 -0.00008 0.00000 0.00098 0.00098 2.53288 R14 2.53102 0.00007 0.00000 0.00275 0.00275 2.53377 R15 2.04007 -0.00003 0.00000 -0.00017 -0.00017 2.03991 R16 2.04083 -0.00003 0.00000 -0.00072 -0.00072 2.04012 R17 2.04266 0.00002 0.00000 0.00031 0.00031 2.04296 R18 2.04259 0.00000 0.00000 0.00001 0.00001 2.04260 R19 2.70861 0.00017 0.00000 -0.00409 -0.00409 2.70452 R20 2.73263 0.02131 0.00000 0.03442 0.03448 2.76711 A1 2.08569 0.00033 0.00000 0.00860 0.00673 2.09242 A2 2.01225 0.00095 0.00000 0.01857 0.01711 2.02936 A3 1.82373 -0.00072 0.00000 -0.02117 -0.02100 1.80273 A4 2.07069 -0.00119 0.00000 0.02096 0.01904 2.08973 A5 1.68710 0.00015 0.00000 -0.04131 -0.04087 1.64623 A6 1.65014 0.00032 0.00000 -0.03253 -0.03214 1.61800 A7 2.11548 0.00016 0.00000 -0.01110 -0.01110 2.10438 A8 2.08145 -0.00076 0.00000 0.00834 0.00806 2.08951 A9 2.07462 0.00071 0.00000 0.00578 0.00587 2.08049 A10 2.08542 0.00016 0.00000 0.00665 0.00684 2.09226 A11 2.06098 0.00042 0.00000 0.00325 0.00279 2.06377 A12 2.12428 -0.00044 0.00000 -0.00838 -0.00814 2.11614 A13 2.12354 -0.00016 0.00000 -0.00668 -0.00646 2.11708 A14 2.09535 -0.00094 0.00000 0.00488 0.00450 2.09985 A15 1.67980 0.00205 0.00000 -0.00479 -0.00495 1.67485 A16 2.03965 0.00086 0.00000 0.00362 0.00373 2.04338 A17 1.69068 -0.00193 0.00000 -0.00804 -0.00811 1.68257 A18 1.54533 0.00088 0.00000 0.00616 0.00639 1.55172 A19 2.00970 0.00130 0.00000 0.00589 0.00557 2.01527 A20 2.10935 -0.00062 0.00000 -0.00412 -0.00396 2.10539 A21 2.16412 -0.00068 0.00000 -0.00176 -0.00160 2.16251 A22 2.00028 0.00131 0.00000 0.00933 0.00898 2.00926 A23 2.11956 -0.00047 0.00000 -0.00161 -0.00144 2.11812 A24 2.16320 -0.00084 0.00000 -0.00774 -0.00756 2.15564 A25 2.15640 -0.00005 0.00000 -0.00192 -0.00192 2.15448 A26 2.15682 0.00005 0.00000 0.00141 0.00141 2.15823 A27 1.96990 0.00000 0.00000 0.00051 0.00051 1.97041 A28 2.15676 -0.00003 0.00000 -0.00037 -0.00037 2.15639 A29 2.15380 0.00003 0.00000 0.00031 0.00031 2.15410 A30 1.97263 0.00000 0.00000 0.00007 0.00007 1.97269 A31 1.82264 0.00078 0.00000 -0.02160 -0.02200 1.80064 A32 1.70630 -0.00255 0.00000 -0.01034 -0.01052 1.69579 A33 2.26104 0.00069 0.00000 -0.01368 -0.01427 2.24676 A34 2.08266 -0.00128 0.00000 -0.01195 -0.01175 2.07090 D1 0.11505 -0.00048 0.00000 -0.05043 -0.05028 0.06476 D2 3.09151 0.00037 0.00000 -0.02855 -0.02847 3.06304 D3 2.73774 -0.00003 0.00000 0.05584 0.05633 2.79408 D4 -0.56898 0.00083 0.00000 0.07772 0.07815 -0.49083 D5 -1.81928 0.00018 0.00000 -0.00114 -0.00121 -1.82050 D6 1.15718 0.00103 0.00000 0.02074 0.02061 1.17779 D7 -3.07803 -0.00041 0.00000 0.01688 0.01741 -3.06063 D8 0.08133 -0.00001 0.00000 0.01818 0.01866 0.09999 D9 0.56124 -0.00070 0.00000 -0.08209 -0.08243 0.47881 D10 -2.56258 -0.00030 0.00000 -0.08079 -0.08118 -2.64375 D11 -1.18654 -0.00083 0.00000 -0.01968 -0.01955 -1.20609 D12 1.97283 -0.00043 0.00000 -0.01837 -0.01830 1.95453 D13 -0.86167 -0.00025 0.00000 -0.02135 -0.02132 -0.88299 D14 3.07724 -0.00011 0.00000 0.00866 0.00848 3.08572 D15 1.28227 -0.00006 0.00000 -0.03439 -0.03433 1.24795 D16 -1.06200 0.00007 0.00000 -0.00438 -0.00453 -1.06653 D17 -2.91411 -0.00120 0.00000 -0.02538 -0.02501 -2.93912 D18 1.02480 -0.00106 0.00000 0.00463 0.00479 1.02959 D19 -2.95075 -0.00120 0.00000 -0.03290 -0.03285 -2.98360 D20 0.02455 -0.00029 0.00000 -0.02369 -0.02348 0.00106 D21 0.02960 -0.00041 0.00000 -0.01316 -0.01296 0.01664 D22 3.00490 0.00049 0.00000 -0.00395 -0.00359 3.00131 D23 -2.87726 -0.00125 0.00000 -0.01827 -0.01829 -2.89555 D24 0.50847 -0.00018 0.00000 -0.02769 -0.02759 0.48089 D25 -1.09605 -0.00227 0.00000 -0.03268 -0.03271 -1.12876 D26 0.09413 -0.00027 0.00000 -0.00731 -0.00726 0.08687 D27 -2.80331 0.00081 0.00000 -0.01672 -0.01657 -2.81988 D28 1.87534 -0.00129 0.00000 -0.02172 -0.02168 1.85366 D29 -0.47672 -0.00054 0.00000 0.01801 0.01804 -0.45868 D30 2.65873 -0.00090 0.00000 0.01772 0.01774 2.67647 D31 2.89758 0.00060 0.00000 0.01046 0.01053 2.90811 D32 -0.25015 0.00025 0.00000 0.01017 0.01023 -0.23992 D33 1.20529 0.00229 0.00000 0.01622 0.01623 1.22152 D34 -1.94244 0.00194 0.00000 0.01594 0.01593 -1.92652 D35 0.90066 0.00063 0.00000 0.01247 0.01211 0.91277 D36 3.04804 0.00050 0.00000 0.00289 0.00281 3.05084 D37 -1.19511 0.00141 0.00000 0.00703 0.00705 -1.18807 D38 -0.05117 0.00034 0.00000 0.03470 0.03468 -0.01649 D39 3.07214 -0.00006 0.00000 0.03344 0.03347 3.10562 D40 3.09678 0.00071 0.00000 0.03500 0.03499 3.13178 D41 -0.06309 0.00031 0.00000 0.03374 0.03379 -0.02930 D42 -3.12379 0.00015 0.00000 -0.00021 -0.00020 -3.12399 D43 0.01876 0.00016 0.00000 -0.00084 -0.00083 0.01794 D44 0.01111 -0.00023 0.00000 -0.00050 -0.00050 0.01060 D45 -3.12953 -0.00023 0.00000 -0.00112 -0.00113 -3.13066 D46 -0.00978 -0.00017 0.00000 0.00124 0.00127 -0.00851 D47 3.11919 -0.00016 0.00000 0.00206 0.00210 3.12128 D48 -3.13189 0.00024 0.00000 0.00248 0.00245 -3.12944 D49 -0.00293 0.00026 0.00000 0.00331 0.00327 0.00035 D50 0.10142 0.00010 0.00000 -0.00462 -0.00453 0.09690 D51 -1.92357 0.00112 0.00000 0.04364 0.04348 -1.88009 Item Value Threshold Converged? Maximum Force 0.021307 0.000450 NO RMS Force 0.003525 0.000300 NO Maximum Displacement 0.103230 0.001800 NO RMS Displacement 0.024676 0.001200 NO Predicted change in Energy=-2.170498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297265 -0.757438 -1.102508 2 1 0 -0.778091 -1.668211 -1.468002 3 6 0 -0.604714 0.464531 -1.678742 4 1 0 -1.369014 0.535713 -2.455955 5 6 0 -0.054136 1.651254 -1.141702 6 1 0 -0.404582 2.617682 -1.492952 7 6 0 0.783520 1.546810 -0.046711 8 1 0 1.053610 2.422391 0.546055 9 6 0 1.572874 0.307174 0.178725 10 6 0 0.994048 -0.934327 -0.402076 11 6 0 1.590194 -2.133149 -0.329867 12 1 0 1.174479 -3.031210 -0.761059 13 1 0 2.539887 -2.300869 0.155371 14 6 0 2.727715 0.346993 0.857899 15 1 0 3.346639 -0.521403 1.035597 16 1 0 3.136268 1.251953 1.285061 17 16 0 -1.398390 -0.323744 0.812626 18 8 0 -2.773077 -0.383211 0.418991 19 8 0 -0.610579 0.842781 1.216007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092835 0.000000 3 C 1.385560 2.150130 0.000000 4 H 2.157012 2.486468 1.092373 0.000000 5 C 2.421249 3.413127 1.414165 2.168085 0.000000 6 H 3.399323 4.302210 2.170399 2.488392 1.086357 7 C 2.755424 3.846435 2.400427 3.385288 1.382599 8 H 3.828046 4.913714 3.396024 4.294266 2.161082 9 C 2.504471 3.484379 2.866502 3.955815 2.489426 10 C 1.479657 2.194371 2.478451 3.458829 2.886341 11 C 2.460093 2.668388 3.658555 4.516634 4.205307 12 H 2.729956 2.483961 4.028383 4.697336 4.855909 13 H 3.466103 3.747609 4.571643 5.490421 4.902105 14 C 3.770076 4.664927 4.189684 5.272611 3.665815 15 H 4.231459 4.959494 4.894170 5.962031 4.585450 16 H 4.639751 5.606151 4.837263 5.899641 4.028312 17 S 2.251290 2.719123 2.730973 3.379815 3.086589 18 O 2.929957 3.031821 3.133839 3.328833 3.737305 19 O 2.834498 3.679273 2.919363 3.762023 2.553830 6 7 8 9 10 6 H 0.000000 7 C 2.156378 0.000000 8 H 2.514361 1.091312 0.000000 9 C 3.470343 1.486808 2.208780 0.000000 10 C 3.970257 2.515283 3.488560 1.487849 0.000000 11 C 5.282262 3.777962 4.669915 2.492818 1.340813 12 H 5.910928 4.649882 5.609360 3.490948 2.135027 13 H 5.964814 4.234418 4.966974 2.781645 2.137242 14 C 4.527009 2.457189 2.684614 1.340344 2.496982 15 H 5.506276 3.466768 3.763451 2.137058 2.787848 16 H 4.703210 2.719555 2.500703 2.135600 3.495047 17 S 3.867212 2.999694 3.691155 3.102950 2.751740 18 O 4.274418 4.073234 4.746692 4.407000 3.894754 19 O 3.245176 2.008389 2.390299 2.475943 2.889833 11 12 13 14 15 11 C 0.000000 12 H 1.079472 0.000000 13 H 1.079584 1.799328 0.000000 14 C 2.975877 4.055345 2.745905 0.000000 15 H 2.747238 3.774305 2.142929 1.081090 0.000000 16 H 4.056754 5.136215 3.775502 1.080896 1.803131 17 S 3.675714 4.052963 4.455449 4.180512 4.754376 18 O 4.760379 4.897715 5.654599 5.566377 6.152254 19 O 4.011146 4.701386 4.575250 3.393855 4.189645 16 17 18 19 16 H 0.000000 17 S 4.823809 0.000000 18 O 6.192269 1.431170 0.000000 19 O 3.769754 1.464289 2.610496 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239873 0.821492 1.085672 2 1 0 -0.675153 1.765982 1.421465 3 6 0 -0.589088 -0.362208 1.715497 4 1 0 -1.342247 -0.369388 2.506685 5 6 0 -0.098821 -1.591998 1.218388 6 1 0 -0.483981 -2.527673 1.613781 7 6 0 0.723570 -1.567401 0.107241 8 1 0 0.945926 -2.476678 -0.453772 9 6 0 1.560965 -0.372958 -0.180286 10 6 0 1.045564 0.914473 0.358766 11 6 0 1.690853 2.082605 0.228962 12 1 0 1.321204 3.014200 0.629898 13 1 0 2.638338 2.189737 -0.277294 14 6 0 2.701218 -0.489570 -0.875086 15 1 0 3.353387 0.343533 -1.097282 16 1 0 3.063487 -1.427583 -1.271606 17 16 0 -1.391220 0.360085 -0.793106 18 8 0 -2.755160 0.494474 -0.380970 19 8 0 -0.660812 -0.854485 -1.161168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5555111 0.9428666 0.8610627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8049465902 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\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000957 -0.003252 0.003828 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.675011694625E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-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 0.002907760 -0.003313348 -0.004039483 2 1 -0.000164360 -0.000372733 -0.000385558 3 6 -0.001469242 0.000917665 -0.001757090 4 1 0.000028278 -0.000079452 0.000033145 5 6 0.000328087 0.001345622 0.000271924 6 1 0.000000781 0.000029530 0.000064787 7 6 0.001036384 -0.000229570 -0.000038984 8 1 -0.000151589 -0.000147530 -0.000008713 9 6 -0.000319173 0.000395377 0.000152061 10 6 0.000672247 0.000279272 0.000201354 11 6 -0.000084757 -0.000211082 0.000317944 12 1 0.000040599 0.000021482 -0.000036492 13 1 -0.000025039 -0.000001234 0.000010764 14 6 0.000136416 0.000001860 -0.000033769 15 1 0.000010845 0.000019869 -0.000040108 16 1 -0.000006042 -0.000006647 -0.000016355 17 16 -0.003301002 -0.000029414 0.003420239 18 8 -0.000055671 0.000090689 0.000297995 19 8 0.000415477 0.001289645 0.001586339 ------------------------------------------------------------------- Cartesian Forces: Max 0.004039483 RMS 0.001134863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004947769 RMS 0.000633424 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02050 0.00251 0.00546 0.01019 0.01179 Eigenvalues --- 0.01608 0.01779 0.01801 0.01937 0.01958 Eigenvalues --- 0.02189 0.02524 0.02553 0.03532 0.04413 Eigenvalues --- 0.04467 0.04827 0.05580 0.06123 0.06978 Eigenvalues --- 0.07647 0.08223 0.08509 0.08585 0.09725 Eigenvalues --- 0.10211 0.10585 0.10680 0.10768 0.12874 Eigenvalues --- 0.14643 0.15406 0.16741 0.25787 0.25876 Eigenvalues --- 0.26682 0.26853 0.26929 0.27594 0.27957 Eigenvalues --- 0.28063 0.33447 0.34158 0.35051 0.38812 Eigenvalues --- 0.48537 0.50832 0.61907 0.67035 0.76011 Eigenvalues --- 0.76926 Eigenvectors required to have negative eigenvalues: R11 R4 D24 D4 D9 1 -0.72020 -0.37579 0.17943 -0.17809 0.17237 D29 D27 D3 D10 D30 1 -0.16911 0.15863 -0.15526 0.14613 -0.13974 RFO step: Lambda0=2.811002228D-04 Lambda=-5.64210253D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02880661 RMS(Int)= 0.00032686 Iteration 2 RMS(Cart)= 0.00056430 RMS(Int)= 0.00011582 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06516 0.00051 0.00000 -0.00122 -0.00122 2.06394 R2 2.61833 0.00223 0.00000 0.01025 0.01035 2.62868 R3 2.79615 0.00079 0.00000 -0.00036 -0.00033 2.79582 R4 4.25432 0.00495 0.00000 0.04534 0.04531 4.29964 R5 2.06429 -0.00005 0.00000 -0.00133 -0.00133 2.06296 R6 2.67238 0.00159 0.00000 -0.00387 -0.00368 2.66871 R7 2.05292 0.00001 0.00000 -0.00159 -0.00159 2.05132 R8 2.61273 0.00072 0.00000 0.01255 0.01263 2.62536 R9 2.06228 -0.00016 0.00000 -0.00036 -0.00036 2.06192 R10 2.80966 -0.00009 0.00000 0.00255 0.00250 2.81216 R11 3.79530 0.00106 0.00000 -0.12971 -0.12980 3.66550 R12 2.81163 0.00045 0.00000 0.00014 0.00013 2.81175 R13 2.53288 0.00008 0.00000 -0.00044 -0.00044 2.53244 R14 2.53377 0.00016 0.00000 0.00052 0.00052 2.53429 R15 2.03991 -0.00002 0.00000 -0.00022 -0.00022 2.03968 R16 2.04012 -0.00002 0.00000 -0.00036 -0.00036 2.03976 R17 2.04296 -0.00002 0.00000 0.00018 0.00018 2.04315 R18 2.04260 -0.00001 0.00000 -0.00006 -0.00006 2.04254 R19 2.70452 -0.00003 0.00000 -0.00122 -0.00122 2.70330 R20 2.76711 0.00159 0.00000 0.01493 0.01475 2.78185 A1 2.09242 -0.00003 0.00000 -0.00172 -0.00159 2.09083 A2 2.02936 0.00030 0.00000 0.00280 0.00288 2.03224 A3 1.80273 0.00040 0.00000 0.01653 0.01640 1.81913 A4 2.08973 -0.00019 0.00000 0.00029 0.00004 2.08977 A5 1.64623 -0.00022 0.00000 -0.00909 -0.00902 1.63721 A6 1.61800 -0.00041 0.00000 -0.01082 -0.01073 1.60727 A7 2.10438 0.00019 0.00000 -0.00213 -0.00212 2.10226 A8 2.08951 -0.00051 0.00000 -0.00158 -0.00160 2.08791 A9 2.08049 0.00032 0.00000 0.00384 0.00385 2.08435 A10 2.09226 0.00002 0.00000 0.00500 0.00502 2.09728 A11 2.06377 0.00016 0.00000 -0.00406 -0.00409 2.05968 A12 2.11614 -0.00016 0.00000 -0.00150 -0.00149 2.11465 A13 2.11708 -0.00010 0.00000 -0.00082 -0.00079 2.11629 A14 2.09985 0.00003 0.00000 -0.01006 -0.01073 2.08912 A15 1.67485 0.00053 0.00000 0.02549 0.02570 1.70055 A16 2.04338 0.00004 0.00000 0.00346 0.00348 2.04686 A17 1.68257 -0.00056 0.00000 -0.02225 -0.02238 1.66019 A18 1.55172 0.00016 0.00000 0.02894 0.02914 1.58086 A19 2.01527 0.00046 0.00000 -0.00202 -0.00228 2.01299 A20 2.10539 -0.00022 0.00000 -0.00023 -0.00010 2.10528 A21 2.16251 -0.00024 0.00000 0.00223 0.00236 2.16487 A22 2.00926 0.00014 0.00000 -0.00031 -0.00051 2.00876 A23 2.11812 -0.00003 0.00000 0.00123 0.00131 2.11942 A24 2.15564 -0.00010 0.00000 -0.00076 -0.00068 2.15496 A25 2.15448 0.00001 0.00000 -0.00052 -0.00052 2.15396 A26 2.15823 -0.00001 0.00000 0.00037 0.00037 2.15860 A27 1.97041 -0.00001 0.00000 0.00014 0.00014 1.97056 A28 2.15639 0.00000 0.00000 -0.00048 -0.00048 2.15590 A29 2.15410 -0.00001 0.00000 0.00033 0.00033 2.15443 A30 1.97269 0.00001 0.00000 0.00015 0.00015 1.97285 A31 1.80064 0.00052 0.00000 0.00570 0.00579 1.80642 A32 1.69579 -0.00034 0.00000 -0.00846 -0.00860 1.68719 A33 2.24676 0.00008 0.00000 0.00041 0.00038 2.24715 A34 2.07090 0.00006 0.00000 0.01111 0.01090 2.08180 D1 0.06476 -0.00004 0.00000 -0.01291 -0.01290 0.05186 D2 3.06304 0.00001 0.00000 -0.01157 -0.01148 3.05156 D3 2.79408 0.00027 0.00000 -0.00851 -0.00857 2.78551 D4 -0.49083 0.00031 0.00000 -0.00718 -0.00715 -0.49798 D5 -1.82050 -0.00036 0.00000 -0.02630 -0.02622 -1.84672 D6 1.17779 -0.00032 0.00000 -0.02496 -0.02480 1.15299 D7 -3.06063 -0.00003 0.00000 -0.01233 -0.01237 -3.07300 D8 0.09999 -0.00007 0.00000 -0.02136 -0.02136 0.07863 D9 0.47881 -0.00026 0.00000 -0.01555 -0.01556 0.46325 D10 -2.64375 -0.00029 0.00000 -0.02458 -0.02455 -2.66831 D11 -1.20609 0.00026 0.00000 0.00121 0.00107 -1.20502 D12 1.95453 0.00022 0.00000 -0.00782 -0.00792 1.94661 D13 -0.88299 0.00000 0.00000 -0.00400 -0.00400 -0.88699 D14 3.08572 -0.00014 0.00000 -0.00298 -0.00291 3.08282 D15 1.24795 -0.00001 0.00000 -0.00485 -0.00479 1.24315 D16 -1.06653 -0.00015 0.00000 -0.00383 -0.00370 -1.07023 D17 -2.93912 -0.00027 0.00000 -0.00670 -0.00670 -2.94582 D18 1.02959 -0.00041 0.00000 -0.00568 -0.00560 1.02398 D19 -2.98360 -0.00017 0.00000 0.00051 0.00041 -2.98320 D20 0.00106 -0.00004 0.00000 -0.00357 -0.00362 -0.00256 D21 0.01664 -0.00014 0.00000 0.00134 0.00133 0.01797 D22 3.00131 -0.00001 0.00000 -0.00274 -0.00270 2.99861 D23 -2.89555 -0.00020 0.00000 -0.00154 -0.00158 -2.89713 D24 0.48089 -0.00005 0.00000 0.03554 0.03535 0.51624 D25 -1.12876 -0.00055 0.00000 -0.01192 -0.01201 -1.14076 D26 0.08687 -0.00006 0.00000 -0.00507 -0.00504 0.08182 D27 -2.81988 0.00009 0.00000 0.03201 0.03189 -2.78799 D28 1.85366 -0.00040 0.00000 -0.01545 -0.01547 1.83819 D29 -0.45868 -0.00014 0.00000 -0.05769 -0.05756 -0.51625 D30 2.67647 -0.00021 0.00000 -0.06097 -0.06087 2.61560 D31 2.90811 0.00002 0.00000 -0.02167 -0.02161 2.88650 D32 -0.23992 -0.00005 0.00000 -0.02495 -0.02491 -0.26484 D33 1.22152 0.00057 0.00000 -0.01163 -0.01164 1.20987 D34 -1.92652 0.00050 0.00000 -0.01491 -0.01495 -1.94146 D35 0.91277 0.00011 0.00000 -0.01003 -0.00979 0.90298 D36 3.05084 0.00001 0.00000 -0.01014 -0.01015 3.04069 D37 -1.18807 0.00004 0.00000 -0.00408 -0.00446 -1.19253 D38 -0.01649 0.00016 0.00000 0.04557 0.04559 0.02910 D39 3.10562 0.00020 0.00000 0.05484 0.05482 -3.12275 D40 3.13178 0.00023 0.00000 0.04899 0.04904 -3.10237 D41 -0.02930 0.00027 0.00000 0.05826 0.05826 0.02896 D42 -3.12399 0.00007 0.00000 0.00560 0.00561 -3.11837 D43 0.01794 0.00003 0.00000 0.00276 0.00278 0.02071 D44 0.01060 0.00000 0.00000 0.00201 0.00199 0.01259 D45 -3.13066 -0.00005 0.00000 -0.00083 -0.00085 -3.13151 D46 -0.00851 0.00007 0.00000 0.01015 0.01013 0.00162 D47 3.12128 0.00004 0.00000 0.00879 0.00876 3.13004 D48 -3.12944 0.00003 0.00000 0.00034 0.00036 -3.12908 D49 0.00035 0.00000 0.00000 -0.00103 -0.00100 -0.00066 D50 0.09690 0.00013 0.00000 0.01095 0.01099 0.10789 D51 -1.88009 -0.00030 0.00000 0.01079 0.01086 -1.86923 Item Value Threshold Converged? Maximum Force 0.004948 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.113998 0.001800 NO RMS Displacement 0.028860 0.001200 NO Predicted change in Energy=-1.495543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287756 -0.762986 -1.119276 2 1 0 -0.762940 -1.670478 -1.498136 3 6 0 -0.593203 0.467656 -1.691294 4 1 0 -1.340500 0.539134 -2.483873 5 6 0 -0.062317 1.649640 -1.129656 6 1 0 -0.408050 2.619711 -1.472833 7 6 0 0.752518 1.531499 -0.010642 8 1 0 1.006510 2.400073 0.598955 9 6 0 1.568668 0.301917 0.180566 10 6 0 0.993774 -0.940810 -0.401687 11 6 0 1.581285 -2.142613 -0.306749 12 1 0 1.169001 -3.041566 -0.739083 13 1 0 2.519997 -2.311734 0.198530 14 6 0 2.740811 0.354430 0.828039 15 1 0 3.380662 -0.504567 0.975272 16 1 0 3.145186 1.261212 1.255232 17 16 0 -1.402628 -0.312547 0.812307 18 8 0 -2.778151 -0.355645 0.421816 19 8 0 -0.593483 0.851396 1.209268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092189 0.000000 3 C 1.391036 2.153540 0.000000 4 H 2.160072 2.487496 1.091670 0.000000 5 C 2.423158 3.413185 1.412220 2.168151 0.000000 6 H 3.403250 4.304917 2.171025 2.494086 1.085514 7 C 2.752435 3.842123 2.401525 3.388567 1.389283 8 H 3.825231 4.908985 3.396846 4.298300 2.166481 9 C 2.503980 3.484936 2.864440 3.952059 2.488605 10 C 1.479485 2.195601 2.483014 3.460430 2.890623 11 C 2.461074 2.671649 3.668633 4.524209 4.214236 12 H 2.731046 2.487658 4.040632 4.707791 4.865810 13 H 3.466801 3.750675 4.581316 5.497833 4.911711 14 C 3.769996 4.667720 4.180372 5.259275 3.656181 15 H 4.232163 4.964528 4.883380 5.945113 4.574433 16 H 4.639047 5.607967 4.825692 5.884189 4.015799 17 S 2.275269 2.755235 2.744431 3.405000 3.068849 18 O 2.956850 3.078323 3.149136 3.363109 3.715372 19 O 2.849880 3.703862 2.925836 3.780851 2.527825 6 7 8 9 10 6 H 0.000000 7 C 2.160817 0.000000 8 H 2.518239 1.091120 0.000000 9 C 3.466023 1.488131 2.212088 0.000000 10 C 3.973636 2.514643 3.487542 1.487915 0.000000 11 C 5.291213 3.778046 4.667619 2.492661 1.341086 12 H 5.922460 4.649409 5.606085 3.490610 2.134880 13 H 5.973781 4.235348 4.965089 2.781459 2.137533 14 C 4.510081 2.458085 2.691641 1.340111 2.498401 15 H 5.487137 3.467669 3.770298 2.136655 2.789903 16 H 4.681169 2.720358 2.510306 2.135548 3.496120 17 S 3.848271 2.953372 3.634250 3.099236 2.758847 18 O 4.249684 4.026656 4.684978 4.402888 3.904868 19 O 3.217917 1.939701 2.308866 2.456634 2.885578 11 12 13 14 15 11 C 0.000000 12 H 1.079354 0.000000 13 H 1.079393 1.799156 0.000000 14 C 2.977830 4.057000 2.748358 0.000000 15 H 2.750370 3.777145 2.147074 1.081186 0.000000 16 H 4.058522 5.137752 3.778019 1.080864 1.803275 17 S 3.674937 4.058032 4.445273 4.196807 4.789916 18 O 4.767467 4.913437 5.652124 5.579261 6.185424 19 O 3.999001 4.696548 4.552003 3.392613 4.205617 16 17 18 19 16 H 0.000000 17 S 4.832754 0.000000 18 O 6.196348 1.430526 0.000000 19 O 3.761344 1.472092 2.617213 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218990 0.849265 1.089764 2 1 0 -0.637812 1.800682 1.424832 3 6 0 -0.579570 -0.329779 1.733827 4 1 0 -1.315067 -0.316955 2.540439 5 6 0 -0.123196 -1.567895 1.230679 6 1 0 -0.514182 -2.497449 1.632423 7 6 0 0.676289 -1.555715 0.094553 8 1 0 0.872159 -2.468862 -0.469664 9 6 0 1.553630 -0.384802 -0.177049 10 6 0 1.056954 0.917403 0.343976 11 6 0 1.706285 2.078360 0.173508 12 1 0 1.350779 3.020751 0.561478 13 1 0 2.643362 2.168132 -0.354618 14 6 0 2.709278 -0.536512 -0.838380 15 1 0 3.391517 0.276949 -1.042815 16 1 0 3.056562 -1.485997 -1.220663 17 16 0 -1.391422 0.355509 -0.796624 18 8 0 -2.755310 0.494895 -0.388230 19 8 0 -0.653269 -0.870812 -1.140607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586993 0.9434375 0.8611489 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9129914223 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\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.008326 -0.000207 0.004271 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.647321595528E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 0.000561249 -0.000107526 -0.000296773 2 1 0.000021547 0.000033514 -0.000038955 3 6 0.000629564 0.001998344 0.001070521 4 1 0.000067350 -0.000050242 -0.000016746 5 6 -0.001535398 -0.001641948 -0.001854778 6 1 0.000177340 -0.000035296 -0.000086450 7 6 -0.001690616 -0.000984541 0.002326724 8 1 0.000538907 0.000425185 -0.000303328 9 6 0.000910589 -0.000231479 0.000046721 10 6 -0.000366470 0.000104703 -0.000193333 11 6 -0.000026671 0.000055981 0.000180101 12 1 0.000008234 0.000018493 -0.000013251 13 1 -0.000030319 0.000005372 0.000009434 14 6 -0.000065190 -0.000054680 -0.000203101 15 1 -0.000018211 -0.000002449 0.000007552 16 1 0.000001978 -0.000003718 -0.000014347 17 16 -0.000825273 -0.001734243 -0.000113824 18 8 -0.000009394 0.000288502 -0.000148704 19 8 0.001650785 0.001916027 -0.000357463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002326724 RMS 0.000792339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002085552 RMS 0.000336496 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02519 0.00410 0.00547 0.01020 0.01171 Eigenvalues --- 0.01601 0.01653 0.01801 0.01932 0.01971 Eigenvalues --- 0.02262 0.02407 0.02543 0.03486 0.04413 Eigenvalues --- 0.04467 0.04824 0.05609 0.06108 0.06975 Eigenvalues --- 0.07628 0.08265 0.08509 0.08585 0.09707 Eigenvalues --- 0.10179 0.10585 0.10680 0.10768 0.12857 Eigenvalues --- 0.14637 0.15376 0.16738 0.25767 0.25868 Eigenvalues --- 0.26680 0.26853 0.26928 0.27593 0.27957 Eigenvalues --- 0.28063 0.33354 0.34125 0.34834 0.38771 Eigenvalues --- 0.48511 0.50815 0.61875 0.67005 0.76008 Eigenvalues --- 0.76925 Eigenvectors required to have negative eigenvalues: R11 R4 D29 D24 D30 1 -0.75938 -0.30480 -0.19239 0.18137 -0.16905 D27 D4 D3 D9 R6 1 0.16618 -0.14571 -0.13320 0.11949 -0.11097 RFO step: Lambda0=1.101359202D-04 Lambda=-9.72896757D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01085500 RMS(Int)= 0.00007683 Iteration 2 RMS(Cart)= 0.00011552 RMS(Int)= 0.00003132 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06394 -0.00002 0.00000 -0.00088 -0.00088 2.06306 R2 2.62868 0.00018 0.00000 -0.00539 -0.00539 2.62328 R3 2.79582 -0.00021 0.00000 -0.00317 -0.00317 2.79265 R4 4.29964 0.00002 0.00000 0.04328 0.04326 4.34290 R5 2.06296 -0.00004 0.00000 0.00052 0.00052 2.06347 R6 2.66871 -0.00209 0.00000 0.00047 0.00049 2.66919 R7 2.05132 -0.00006 0.00000 0.00018 0.00018 2.05150 R8 2.62536 0.00116 0.00000 -0.00286 -0.00285 2.62251 R9 2.06192 0.00029 0.00000 0.00109 0.00109 2.06301 R10 2.81216 0.00042 0.00000 -0.00046 -0.00046 2.81170 R11 3.66550 -0.00123 0.00000 0.03896 0.03897 3.70447 R12 2.81175 -0.00009 0.00000 0.00001 0.00001 2.81176 R13 2.53244 -0.00018 0.00000 -0.00004 -0.00004 2.53241 R14 2.53429 -0.00008 0.00000 0.00055 0.00055 2.53484 R15 2.03968 -0.00001 0.00000 -0.00007 -0.00007 2.03961 R16 2.03976 -0.00002 0.00000 -0.00010 -0.00010 2.03965 R17 2.04315 -0.00001 0.00000 -0.00005 -0.00005 2.04310 R18 2.04254 -0.00001 0.00000 -0.00003 -0.00003 2.04250 R19 2.70330 0.00004 0.00000 -0.00138 -0.00138 2.70192 R20 2.78185 0.00152 0.00000 -0.00137 -0.00138 2.78047 A1 2.09083 -0.00002 0.00000 0.00199 0.00189 2.09272 A2 2.03224 -0.00002 0.00000 0.00122 0.00112 2.03336 A3 1.81913 -0.00005 0.00000 -0.00373 -0.00374 1.81539 A4 2.08977 0.00005 0.00000 0.00710 0.00691 2.09668 A5 1.63721 -0.00003 0.00000 -0.00991 -0.00986 1.62735 A6 1.60727 0.00007 0.00000 -0.01188 -0.01183 1.59544 A7 2.10226 -0.00016 0.00000 -0.00043 -0.00041 2.10185 A8 2.08791 0.00027 0.00000 0.00253 0.00247 2.09038 A9 2.08435 -0.00010 0.00000 -0.00142 -0.00139 2.08296 A10 2.09728 0.00000 0.00000 -0.00092 -0.00090 2.09639 A11 2.05968 0.00010 0.00000 0.00210 0.00205 2.06173 A12 2.11465 -0.00008 0.00000 -0.00033 -0.00031 2.11434 A13 2.11629 0.00005 0.00000 -0.00217 -0.00213 2.11416 A14 2.08912 -0.00022 0.00000 0.00345 0.00338 2.09250 A15 1.70055 0.00007 0.00000 -0.00700 -0.00698 1.69357 A16 2.04686 0.00005 0.00000 -0.00238 -0.00236 2.04450 A17 1.66019 0.00003 0.00000 0.01487 0.01485 1.67504 A18 1.58086 0.00034 0.00000 -0.00360 -0.00358 1.57728 A19 2.01299 -0.00034 0.00000 0.00081 0.00075 2.01373 A20 2.10528 0.00028 0.00000 0.00002 0.00005 2.10533 A21 2.16487 0.00006 0.00000 -0.00085 -0.00083 2.16405 A22 2.00876 0.00011 0.00000 0.00245 0.00238 2.01113 A23 2.11942 0.00006 0.00000 -0.00057 -0.00054 2.11889 A24 2.15496 -0.00016 0.00000 -0.00186 -0.00183 2.15313 A25 2.15396 -0.00001 0.00000 -0.00008 -0.00008 2.15388 A26 2.15860 0.00000 0.00000 0.00002 0.00002 2.15862 A27 1.97056 0.00001 0.00000 0.00006 0.00006 1.97062 A28 2.15590 -0.00001 0.00000 0.00007 0.00007 2.15597 A29 2.15443 0.00001 0.00000 -0.00004 -0.00004 2.15440 A30 1.97285 0.00001 0.00000 -0.00003 -0.00003 1.97282 A31 1.80642 -0.00001 0.00000 -0.00265 -0.00265 1.80378 A32 1.68719 -0.00024 0.00000 0.00040 0.00038 1.68757 A33 2.24715 -0.00021 0.00000 -0.00228 -0.00228 2.24487 A34 2.08180 -0.00019 0.00000 -0.00526 -0.00525 2.07655 D1 0.05186 -0.00010 0.00000 -0.00808 -0.00809 0.04377 D2 3.05156 0.00003 0.00000 -0.00259 -0.00259 3.04897 D3 2.78551 -0.00009 0.00000 0.02070 0.02074 2.80625 D4 -0.49798 0.00004 0.00000 0.02619 0.02624 -0.47174 D5 -1.84672 -0.00002 0.00000 0.00202 0.00201 -1.84471 D6 1.15299 0.00012 0.00000 0.00751 0.00751 1.16049 D7 -3.07300 -0.00014 0.00000 -0.00184 -0.00184 -3.07483 D8 0.07863 -0.00005 0.00000 -0.00327 -0.00327 0.07536 D9 0.46325 -0.00014 0.00000 -0.02980 -0.02984 0.43341 D10 -2.66831 -0.00005 0.00000 -0.03123 -0.03127 -2.69958 D11 -1.20502 -0.00016 0.00000 -0.01215 -0.01213 -1.21715 D12 1.94661 -0.00007 0.00000 -0.01358 -0.01356 1.93305 D13 -0.88699 -0.00017 0.00000 -0.00314 -0.00314 -0.89013 D14 3.08282 0.00017 0.00000 0.00019 0.00019 3.08301 D15 1.24315 -0.00021 0.00000 -0.00530 -0.00530 1.23785 D16 -1.07023 0.00012 0.00000 -0.00197 -0.00197 -1.07220 D17 -2.94582 -0.00016 0.00000 -0.00012 -0.00012 -2.94594 D18 1.02398 0.00018 0.00000 0.00320 0.00321 1.02720 D19 -2.98320 -0.00024 0.00000 -0.00919 -0.00918 -2.99238 D20 -0.00256 -0.00010 0.00000 -0.00330 -0.00329 -0.00585 D21 0.01797 -0.00011 0.00000 -0.00368 -0.00367 0.01430 D22 2.99861 0.00003 0.00000 0.00221 0.00222 3.00083 D23 -2.89713 -0.00034 0.00000 -0.02054 -0.02055 -2.91768 D24 0.51624 0.00014 0.00000 -0.01546 -0.01547 0.50077 D25 -1.14076 -0.00025 0.00000 -0.00780 -0.00781 -1.14857 D26 0.08182 -0.00019 0.00000 -0.01465 -0.01465 0.06718 D27 -2.78799 0.00029 0.00000 -0.00957 -0.00956 -2.79755 D28 1.83819 -0.00010 0.00000 -0.00190 -0.00190 1.83629 D29 -0.51625 -0.00007 0.00000 0.01058 0.01059 -0.50566 D30 2.61560 -0.00015 0.00000 0.00796 0.00796 2.62356 D31 2.88650 0.00039 0.00000 0.01548 0.01548 2.90199 D32 -0.26484 0.00032 0.00000 0.01285 0.01285 -0.25198 D33 1.20987 0.00018 0.00000 0.00075 0.00077 1.21064 D34 -1.94146 0.00011 0.00000 -0.00187 -0.00187 -1.94333 D35 0.90298 -0.00014 0.00000 0.00291 0.00290 0.90589 D36 3.04069 -0.00007 0.00000 0.00251 0.00250 3.04319 D37 -1.19253 0.00002 0.00000 0.00060 0.00061 -1.19192 D38 0.02910 0.00020 0.00000 0.01172 0.01171 0.04081 D39 -3.12275 0.00010 0.00000 0.01319 0.01318 -3.10957 D40 -3.10237 0.00027 0.00000 0.01444 0.01443 -3.08794 D41 0.02896 0.00018 0.00000 0.01591 0.01590 0.04486 D42 -3.11837 0.00003 0.00000 0.00187 0.00187 -3.11650 D43 0.02071 0.00003 0.00000 0.00208 0.00209 0.02280 D44 0.01259 -0.00006 0.00000 -0.00098 -0.00098 0.01161 D45 -3.13151 -0.00005 0.00000 -0.00077 -0.00077 -3.13228 D46 0.00162 -0.00003 0.00000 0.00162 0.00162 0.00324 D47 3.13004 -0.00003 0.00000 0.00147 0.00146 3.13151 D48 -3.12908 0.00006 0.00000 0.00004 0.00004 -3.12904 D49 -0.00066 0.00007 0.00000 -0.00011 -0.00011 -0.00077 D50 0.10789 -0.00012 0.00000 -0.00176 -0.00177 0.10613 D51 -1.86923 0.00022 0.00000 0.00256 0.00256 -1.86667 Item Value Threshold Converged? Maximum Force 0.002086 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.043831 0.001800 NO RMS Displacement 0.010852 0.001200 NO Predicted change in Energy= 6.371726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276339 -0.761206 -1.137420 2 1 0 -0.750233 -1.668028 -1.518152 3 6 0 -0.594934 0.471097 -1.691474 4 1 0 -1.347509 0.545338 -2.479165 5 6 0 -0.067304 1.652383 -1.124676 6 1 0 -0.418779 2.622527 -1.462064 7 6 0 0.756498 1.533902 -0.014167 8 1 0 1.022827 2.405642 0.586617 9 6 0 1.570478 0.303220 0.177336 10 6 0 0.995052 -0.939041 -0.405400 11 6 0 1.576035 -2.143110 -0.295962 12 1 0 1.164993 -3.042754 -0.727945 13 1 0 2.507700 -2.313317 0.221724 14 6 0 2.743572 0.354222 0.823164 15 1 0 3.382800 -0.505431 0.969081 16 1 0 3.149337 1.260345 1.250393 17 16 0 -1.405061 -0.321295 0.815531 18 8 0 -2.778362 -0.363884 0.419880 19 8 0 -0.601384 0.843114 1.219458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091722 0.000000 3 C 1.388182 2.151746 0.000000 4 H 2.157485 2.485814 1.091943 0.000000 5 C 2.422658 3.412674 1.412477 2.167744 0.000000 6 H 3.402255 4.303704 2.170786 2.492339 1.085608 7 C 2.756079 3.845070 2.401933 3.388262 1.387774 8 H 3.832631 4.916155 3.398427 4.298633 2.164326 9 C 2.504460 3.485139 2.865247 3.953514 2.489539 10 C 1.477807 2.194461 2.484055 3.462871 2.891615 11 C 2.459471 2.670389 3.673504 4.532244 4.218186 12 H 2.729573 2.486442 4.046341 4.717398 4.870345 13 H 3.465140 3.749360 4.586897 5.507209 4.916321 14 C 3.769341 4.666683 4.181230 5.261069 3.657913 15 H 4.229901 4.961846 4.884108 5.947296 4.576373 16 H 4.639351 5.607750 4.826702 5.885785 4.017639 17 S 2.298163 2.772827 2.751229 3.407255 3.073988 18 O 2.973746 3.093552 3.149979 3.358346 3.714946 19 O 2.869560 3.717862 2.934614 3.784863 2.536754 6 7 8 9 10 6 H 0.000000 7 C 2.159348 0.000000 8 H 2.514429 1.091697 0.000000 9 C 3.467558 1.487890 2.210795 0.000000 10 C 3.974950 2.515039 3.488807 1.487921 0.000000 11 C 5.296260 3.777759 4.666490 2.491700 1.341379 12 H 5.928126 4.649960 5.606541 3.489913 2.135070 13 H 5.980132 4.233609 4.960501 2.779680 2.137761 14 C 4.513085 2.457891 2.687981 1.340091 2.497843 15 H 5.490590 3.467436 3.766974 2.136653 2.789006 16 H 4.684486 2.720225 2.504865 2.135494 3.495696 17 S 3.850491 2.966899 3.658309 3.106629 2.762757 18 O 4.245939 4.035495 4.706072 4.406389 3.905195 19 O 3.223385 1.960321 2.340948 2.468702 2.892205 11 12 13 14 15 11 C 0.000000 12 H 1.079316 0.000000 13 H 1.079337 1.799114 0.000000 14 C 2.975274 4.054294 2.744656 0.000000 15 H 2.747131 3.773138 2.143081 1.081160 0.000000 16 H 4.055860 5.134988 3.773714 1.080846 1.803221 17 S 3.666246 4.048931 4.430627 4.203277 4.793860 18 O 4.758029 4.903458 5.637553 5.583016 6.187210 19 O 3.994394 4.691742 4.541468 3.403644 4.213666 16 17 18 19 16 H 0.000000 17 S 4.840788 0.000000 18 O 6.202055 1.429794 0.000000 19 O 3.773982 1.471361 2.614461 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208890 0.833956 1.116649 2 1 0 -0.629641 1.779760 1.463462 3 6 0 -0.577840 -0.354567 1.731741 4 1 0 -1.317978 -0.355231 2.534570 5 6 0 -0.120665 -1.585267 1.210724 6 1 0 -0.513528 -2.520274 1.597978 7 6 0 0.686629 -1.558535 0.082238 8 1 0 0.897650 -2.468687 -0.482471 9 6 0 1.557111 -0.380474 -0.179005 10 6 0 1.055551 0.914196 0.355949 11 6 0 1.693611 2.081182 0.181814 12 1 0 1.336246 3.018939 0.579087 13 1 0 2.622529 2.180620 -0.358734 14 6 0 2.713640 -0.519708 -0.841499 15 1 0 3.392003 0.299066 -1.037307 16 1 0 3.065505 -1.463448 -1.233638 17 16 0 -1.395272 0.364711 -0.794859 18 8 0 -2.756927 0.494481 -0.378487 19 8 0 -0.658487 -0.855833 -1.158621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5538400 0.9413349 0.8599494 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6741516984 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\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005681 -0.000513 -0.001242 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.645333526518E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 0.000118429 0.000449082 -0.001186076 2 1 0.000009966 -0.000110107 -0.000129610 3 6 -0.000078203 -0.001008571 0.000138801 4 1 -0.000000499 -0.000001478 0.000010959 5 6 0.000770988 0.000299194 0.000856207 6 1 -0.000035363 0.000000918 0.000041430 7 6 0.000012454 0.000276280 -0.001066537 8 1 -0.000300247 -0.000219975 0.000149314 9 6 -0.000173193 0.000092574 0.000027249 10 6 0.000126608 0.000000362 0.000196327 11 6 -0.000054962 0.000002677 0.000069420 12 1 0.000001889 -0.000004993 -0.000004564 13 1 0.000003310 0.000004626 0.000003765 14 6 0.000065706 0.000004973 -0.000063058 15 1 0.000002511 0.000007360 -0.000014595 16 1 -0.000005096 -0.000000728 0.000005920 17 16 0.000329693 0.001220934 0.001087751 18 8 -0.000037553 0.000026237 -0.000006619 19 8 -0.000756437 -0.001039367 -0.000116083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220934 RMS 0.000419904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001169631 RMS 0.000197202 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03290 0.00335 0.00544 0.01019 0.01251 Eigenvalues --- 0.01596 0.01633 0.01801 0.01912 0.01964 Eigenvalues --- 0.02229 0.02442 0.02547 0.03406 0.04412 Eigenvalues --- 0.04465 0.04821 0.05603 0.06104 0.06972 Eigenvalues --- 0.07629 0.08230 0.08509 0.08585 0.09700 Eigenvalues --- 0.10189 0.10582 0.10679 0.10768 0.12860 Eigenvalues --- 0.14636 0.15365 0.16738 0.25766 0.25871 Eigenvalues --- 0.26680 0.26853 0.26928 0.27592 0.27957 Eigenvalues --- 0.28063 0.33375 0.34136 0.34941 0.38765 Eigenvalues --- 0.48507 0.50818 0.61873 0.66966 0.76007 Eigenvalues --- 0.76921 Eigenvectors required to have negative eigenvalues: R11 R4 D24 D4 D29 1 -0.71651 -0.39718 0.17239 -0.17005 -0.16462 D9 D27 D3 D30 D10 1 0.16166 0.15766 -0.15235 -0.13995 0.13798 RFO step: Lambda0=2.381833474D-05 Lambda=-4.16265713D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01339954 RMS(Int)= 0.00005390 Iteration 2 RMS(Cart)= 0.00009388 RMS(Int)= 0.00001431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06306 0.00013 0.00000 0.00009 0.00009 2.06314 R2 2.62328 -0.00072 0.00000 0.00016 0.00017 2.62345 R3 2.79265 0.00013 0.00000 0.00027 0.00028 2.79293 R4 4.34290 0.00084 0.00000 0.01252 0.01252 4.35542 R5 2.06347 -0.00001 0.00000 0.00003 0.00003 2.06350 R6 2.66919 0.00051 0.00000 -0.00118 -0.00116 2.66804 R7 2.05150 0.00000 0.00000 -0.00026 -0.00026 2.05124 R8 2.62251 -0.00086 0.00000 0.00166 0.00167 2.62418 R9 2.06301 -0.00017 0.00000 -0.00033 -0.00033 2.06267 R10 2.81170 -0.00014 0.00000 0.00110 0.00109 2.81279 R11 3.70447 0.00028 0.00000 -0.03215 -0.03215 3.67232 R12 2.81176 -0.00006 0.00000 -0.00007 -0.00008 2.81168 R13 2.53241 0.00002 0.00000 -0.00027 -0.00027 2.53213 R14 2.53484 -0.00002 0.00000 0.00004 0.00004 2.53488 R15 2.03961 0.00001 0.00000 -0.00004 -0.00004 2.03957 R16 2.03965 0.00000 0.00000 -0.00005 -0.00005 2.03960 R17 2.04310 -0.00001 0.00000 0.00003 0.00003 2.04313 R18 2.04250 0.00000 0.00000 -0.00001 -0.00001 2.04249 R19 2.70192 0.00004 0.00000 -0.00009 -0.00009 2.70182 R20 2.78047 -0.00117 0.00000 0.00086 0.00085 2.78132 A1 2.09272 0.00000 0.00000 -0.00005 -0.00004 2.09268 A2 2.03336 0.00001 0.00000 -0.00023 -0.00022 2.03314 A3 1.81539 0.00018 0.00000 0.00621 0.00620 1.82159 A4 2.09668 0.00001 0.00000 0.00082 0.00079 2.09747 A5 1.62735 -0.00009 0.00000 -0.00225 -0.00224 1.62511 A6 1.59544 -0.00015 0.00000 -0.00537 -0.00537 1.59007 A7 2.10185 0.00001 0.00000 -0.00036 -0.00036 2.10149 A8 2.09038 -0.00003 0.00000 0.00035 0.00034 2.09072 A9 2.08296 0.00001 0.00000 0.00001 0.00001 2.08297 A10 2.09639 -0.00002 0.00000 0.00091 0.00092 2.09730 A11 2.06173 0.00004 0.00000 -0.00108 -0.00109 2.06064 A12 2.11434 -0.00003 0.00000 -0.00007 -0.00007 2.11427 A13 2.11416 0.00001 0.00000 0.00113 0.00115 2.11531 A14 2.09250 0.00005 0.00000 -0.00363 -0.00369 2.08881 A15 1.69357 0.00003 0.00000 0.00656 0.00658 1.70016 A16 2.04450 -0.00003 0.00000 0.00095 0.00098 2.04548 A17 1.67504 -0.00015 0.00000 -0.00929 -0.00929 1.66575 A18 1.57728 0.00000 0.00000 0.00838 0.00840 1.58567 A19 2.01373 0.00001 0.00000 -0.00104 -0.00110 2.01263 A20 2.10533 0.00000 0.00000 0.00019 0.00022 2.10555 A21 2.16405 -0.00001 0.00000 0.00083 0.00086 2.16490 A22 2.01113 -0.00007 0.00000 -0.00038 -0.00044 2.01070 A23 2.11889 0.00004 0.00000 0.00064 0.00066 2.11955 A24 2.15313 0.00003 0.00000 -0.00024 -0.00021 2.15292 A25 2.15388 0.00001 0.00000 -0.00001 -0.00001 2.15388 A26 2.15862 -0.00001 0.00000 -0.00002 -0.00002 2.15860 A27 1.97062 0.00000 0.00000 0.00003 0.00003 1.97065 A28 2.15597 0.00000 0.00000 -0.00012 -0.00013 2.15585 A29 2.15440 0.00000 0.00000 0.00009 0.00009 2.15449 A30 1.97282 0.00000 0.00000 0.00003 0.00003 1.97285 A31 1.80378 0.00001 0.00000 0.00014 0.00015 1.80393 A32 1.68757 0.00003 0.00000 -0.00254 -0.00256 1.68501 A33 2.24487 -0.00003 0.00000 -0.00019 -0.00019 2.24468 A34 2.07655 0.00013 0.00000 0.00331 0.00330 2.07984 D1 0.04377 0.00002 0.00000 -0.00153 -0.00154 0.04224 D2 3.04897 -0.00002 0.00000 -0.00164 -0.00163 3.04734 D3 2.80625 0.00009 0.00000 0.00003 0.00003 2.80628 D4 -0.47174 0.00005 0.00000 -0.00007 -0.00007 -0.47180 D5 -1.84471 -0.00013 0.00000 -0.00744 -0.00744 -1.85214 D6 1.16049 -0.00018 0.00000 -0.00755 -0.00754 1.15296 D7 -3.07483 -0.00001 0.00000 -0.01058 -0.01058 -3.08542 D8 0.07536 -0.00003 0.00000 -0.01284 -0.01284 0.06252 D9 0.43341 -0.00008 0.00000 -0.01212 -0.01212 0.42129 D10 -2.69958 -0.00010 0.00000 -0.01438 -0.01438 -2.71396 D11 -1.21715 0.00011 0.00000 -0.00643 -0.00644 -1.22359 D12 1.93305 0.00010 0.00000 -0.00869 -0.00870 1.92435 D13 -0.89013 -0.00002 0.00000 -0.00379 -0.00380 -0.89392 D14 3.08301 0.00000 0.00000 -0.00255 -0.00255 3.08045 D15 1.23785 -0.00001 0.00000 -0.00321 -0.00321 1.23464 D16 -1.07220 0.00002 0.00000 -0.00197 -0.00196 -1.07416 D17 -2.94594 -0.00001 0.00000 -0.00296 -0.00295 -2.94889 D18 1.02720 0.00001 0.00000 -0.00171 -0.00171 1.02549 D19 -2.99238 0.00005 0.00000 0.00270 0.00269 -2.98969 D20 -0.00585 -0.00001 0.00000 0.00098 0.00098 -0.00487 D21 0.01430 0.00001 0.00000 0.00257 0.00257 0.01687 D22 3.00083 -0.00005 0.00000 0.00085 0.00085 3.00169 D23 -2.91768 0.00014 0.00000 0.00314 0.00313 -2.91455 D24 0.50077 0.00001 0.00000 0.00955 0.00953 0.51030 D25 -1.14857 -0.00002 0.00000 -0.00346 -0.00346 -1.15203 D26 0.06718 0.00009 0.00000 0.00150 0.00149 0.06867 D27 -2.79755 -0.00004 0.00000 0.00790 0.00789 -2.78967 D28 1.83629 -0.00007 0.00000 -0.00511 -0.00510 1.83119 D29 -0.50566 -0.00002 0.00000 -0.02140 -0.02139 -0.52705 D30 2.62356 -0.00001 0.00000 -0.02376 -0.02375 2.59980 D31 2.90199 -0.00015 0.00000 -0.01532 -0.01532 2.88667 D32 -0.25198 -0.00014 0.00000 -0.01768 -0.01768 -0.26966 D33 1.21064 0.00002 0.00000 -0.00926 -0.00927 1.20137 D34 -1.94333 0.00003 0.00000 -0.01162 -0.01163 -1.95496 D35 0.90589 -0.00004 0.00000 -0.00488 -0.00487 0.90102 D36 3.04319 -0.00005 0.00000 -0.00437 -0.00437 3.03883 D37 -1.19192 -0.00009 0.00000 -0.00297 -0.00299 -1.19490 D38 0.04081 0.00005 0.00000 0.02170 0.02170 0.06251 D39 -3.10957 0.00007 0.00000 0.02402 0.02401 -3.08556 D40 -3.08794 0.00004 0.00000 0.02416 0.02416 -3.06378 D41 0.04486 0.00006 0.00000 0.02647 0.02647 0.07134 D42 -3.11650 0.00001 0.00000 0.00292 0.00292 -3.11358 D43 0.02280 0.00000 0.00000 0.00215 0.00216 0.02495 D44 0.01161 0.00002 0.00000 0.00034 0.00033 0.01194 D45 -3.13228 0.00001 0.00000 -0.00043 -0.00044 -3.13272 D46 0.00324 0.00001 0.00000 0.00260 0.00259 0.00583 D47 3.13151 0.00001 0.00000 0.00265 0.00265 3.13416 D48 -3.12904 -0.00001 0.00000 0.00015 0.00015 -3.12889 D49 -0.00077 -0.00001 0.00000 0.00020 0.00021 -0.00056 D50 0.10613 0.00001 0.00000 0.00502 0.00503 0.11115 D51 -1.86667 -0.00001 0.00000 0.00725 0.00726 -1.85941 Item Value Threshold Converged? Maximum Force 0.001170 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.053768 0.001800 NO RMS Displacement 0.013405 0.001200 NO Predicted change in Energy=-9.026518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271743 -0.761029 -1.144677 2 1 0 -0.741384 -1.666892 -1.533015 3 6 0 -0.589334 0.473477 -1.694615 4 1 0 -1.336043 0.549592 -2.487713 5 6 0 -0.069804 1.652833 -1.117928 6 1 0 -0.422609 2.623951 -1.450652 7 6 0 0.746962 1.529359 -0.001676 8 1 0 1.005012 2.396606 0.608823 9 6 0 1.570408 0.302348 0.176962 10 6 0 0.994241 -0.940595 -0.403471 11 6 0 1.568916 -2.146554 -0.281981 12 1 0 1.157657 -3.046879 -0.712282 13 1 0 2.495243 -2.317793 0.244813 14 6 0 2.751587 0.358396 0.807144 15 1 0 3.398317 -0.497681 0.940628 16 1 0 3.157446 1.265445 1.232296 17 16 0 -1.407152 -0.322000 0.812398 18 8 0 -2.779571 -0.357817 0.413211 19 8 0 -0.598763 0.838957 1.218491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091768 0.000000 3 C 1.388272 2.151839 0.000000 4 H 2.157362 2.485533 1.091958 0.000000 5 C 2.422442 3.412315 1.411864 2.167213 0.000000 6 H 3.402128 4.303457 2.170681 2.492554 1.085471 7 C 2.755012 3.843982 2.401379 3.388102 1.388659 8 H 3.830865 4.914202 3.397969 4.298899 2.165663 9 C 2.504201 3.485156 2.862965 3.950833 2.488141 10 C 1.477953 2.194486 2.484827 3.463372 2.892838 11 C 2.460072 2.670702 3.676703 4.535775 4.221322 12 H 2.730432 2.486830 4.050908 4.722849 4.874269 13 H 3.465604 3.749679 4.589900 5.510658 4.919594 14 C 3.768719 4.666796 4.175380 5.253700 3.652631 15 H 4.229325 4.962166 4.877399 5.938390 4.570583 16 H 4.638527 5.607711 4.819998 5.877274 4.011080 17 S 2.304787 2.784412 2.754401 3.414010 3.068326 18 O 2.979731 3.107359 3.151367 3.364896 3.705393 19 O 2.872536 3.724300 2.935959 3.789890 2.530029 6 7 8 9 10 6 H 0.000000 7 C 2.159991 0.000000 8 H 2.516193 1.091520 0.000000 9 C 3.465701 1.488465 2.211807 0.000000 10 C 3.976185 2.514609 3.487373 1.487878 0.000000 11 C 5.299971 3.777104 4.663885 2.491537 1.341398 12 H 5.933022 4.649256 5.603583 3.489762 2.135064 13 H 5.984087 4.232945 4.957706 2.779400 2.137745 14 C 4.506207 2.458427 2.691497 1.339946 2.498246 15 H 5.482909 3.467926 3.770266 2.136466 2.789688 16 H 4.675526 2.720803 2.510222 2.135410 3.495970 17 S 3.843091 2.954734 3.640164 3.107966 2.761827 18 O 4.233225 4.021194 4.684888 4.406126 3.904901 19 O 3.215830 1.943306 2.317338 2.465367 2.887080 11 12 13 14 15 11 C 0.000000 12 H 1.079295 0.000000 13 H 1.079312 1.799092 0.000000 14 C 2.976521 4.055264 2.746619 0.000000 15 H 2.749593 3.775060 2.147675 1.081178 0.000000 16 H 4.056871 5.135822 3.775345 1.080839 1.803248 17 S 3.658367 4.040775 4.419732 4.214033 4.810389 18 O 4.753127 4.898934 5.629700 5.591230 6.201938 19 O 3.982904 4.681092 4.526146 3.409544 4.223797 16 17 18 19 16 H 0.000000 17 S 4.850964 0.000000 18 O 6.209190 1.429743 0.000000 19 O 3.780368 1.471810 2.614702 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204172 0.832518 1.123959 2 1 0 -0.620242 1.777354 1.479103 3 6 0 -0.573544 -0.358899 1.733378 4 1 0 -1.308438 -0.361940 2.541026 5 6 0 -0.124932 -1.587387 1.201471 6 1 0 -0.520158 -2.523690 1.582759 7 6 0 0.676368 -1.554792 0.067792 8 1 0 0.879020 -2.459950 -0.507568 9 6 0 1.557311 -0.380581 -0.178573 10 6 0 1.055425 0.914417 0.355159 11 6 0 1.687945 2.082873 0.170829 12 1 0 1.330664 3.021022 0.567194 13 1 0 2.611897 2.183237 -0.377947 14 6 0 2.722367 -0.524567 -0.824613 15 1 0 3.408946 0.290584 -1.006505 16 1 0 3.074011 -1.468923 -1.215447 17 16 0 -1.396093 0.367268 -0.793046 18 8 0 -2.757380 0.490791 -0.373754 19 8 0 -0.654974 -0.850225 -1.160032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5567492 0.9420226 0.8597658 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7523135260 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\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000699 0.000070 0.000152 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644254910287E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-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 0.000021152 0.000106125 -0.000040460 2 1 0.000005041 0.000035007 0.000030495 3 6 -0.000041001 -0.000166108 0.000099257 4 1 0.000007644 -0.000011409 -0.000001175 5 6 0.000093590 0.000066308 0.000031554 6 1 0.000023288 -0.000003043 -0.000009038 7 6 -0.000182856 0.000000642 0.000082283 8 1 0.000054600 0.000056117 -0.000036759 9 6 0.000088300 0.000016588 0.000036509 10 6 -0.000103086 -0.000026105 -0.000034136 11 6 -0.000015760 0.000022753 0.000047653 12 1 0.000000745 0.000004016 -0.000004064 13 1 -0.000006325 0.000004526 -0.000000775 14 6 0.000005897 -0.000009696 -0.000063453 15 1 -0.000004833 0.000000897 -0.000004344 16 1 -0.000001581 0.000000038 -0.000000538 17 16 0.000064687 0.000046937 -0.000012545 18 8 0.000034729 0.000014078 -0.000016820 19 8 -0.000044232 -0.000157672 -0.000103644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182856 RMS 0.000058086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141256 RMS 0.000030590 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03242 0.00230 0.00544 0.01019 0.01255 Eigenvalues --- 0.01600 0.01631 0.01801 0.01923 0.01971 Eigenvalues --- 0.02279 0.02442 0.02546 0.03460 0.04412 Eigenvalues --- 0.04466 0.04820 0.05615 0.06105 0.06968 Eigenvalues --- 0.07623 0.08252 0.08509 0.08585 0.09692 Eigenvalues --- 0.10190 0.10582 0.10679 0.10768 0.12854 Eigenvalues --- 0.14631 0.15345 0.16736 0.25765 0.25868 Eigenvalues --- 0.26678 0.26853 0.26928 0.27592 0.27957 Eigenvalues --- 0.28063 0.33371 0.34120 0.34887 0.38756 Eigenvalues --- 0.48473 0.50800 0.61869 0.66883 0.76005 Eigenvalues --- 0.76916 Eigenvectors required to have negative eigenvalues: R11 R4 D24 D4 D29 1 -0.72349 -0.38465 0.17362 -0.16748 -0.16544 D9 D27 D3 D30 D10 1 0.15944 0.15876 -0.15091 -0.14010 0.13652 RFO step: Lambda0=1.048774273D-08 Lambda=-3.25853400D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00606912 RMS(Int)= 0.00000929 Iteration 2 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06314 -0.00004 0.00000 -0.00005 -0.00005 2.06309 R2 2.62345 -0.00014 0.00000 -0.00055 -0.00055 2.62291 R3 2.79293 -0.00007 0.00000 -0.00026 -0.00026 2.79267 R4 4.35542 -0.00010 0.00000 0.00193 0.00193 4.35735 R5 2.06350 -0.00001 0.00000 0.00001 0.00001 2.06351 R6 2.66804 0.00007 0.00000 0.00039 0.00039 2.66842 R7 2.05124 -0.00001 0.00000 -0.00008 -0.00008 2.05117 R8 2.62418 -0.00007 0.00000 -0.00018 -0.00018 2.62401 R9 2.06267 0.00004 0.00000 0.00013 0.00013 2.06280 R10 2.81279 0.00002 0.00000 0.00016 0.00016 2.81295 R11 3.67232 -0.00002 0.00000 -0.00010 -0.00010 3.67222 R12 2.81168 0.00001 0.00000 0.00011 0.00011 2.81179 R13 2.53213 -0.00003 0.00000 -0.00013 -0.00013 2.53201 R14 2.53488 -0.00003 0.00000 0.00000 0.00000 2.53488 R15 2.03957 0.00000 0.00000 -0.00002 -0.00002 2.03955 R16 2.03960 -0.00001 0.00000 -0.00002 -0.00002 2.03958 R17 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04313 R18 2.04249 0.00000 0.00000 -0.00001 -0.00001 2.04248 R19 2.70182 -0.00003 0.00000 -0.00014 -0.00014 2.70168 R20 2.78132 -0.00012 0.00000 -0.00044 -0.00044 2.78088 A1 2.09268 0.00000 0.00000 -0.00006 -0.00006 2.09262 A2 2.03314 0.00000 0.00000 -0.00015 -0.00015 2.03299 A3 1.82159 -0.00002 0.00000 0.00057 0.00057 1.82216 A4 2.09747 0.00001 0.00000 0.00080 0.00080 2.09827 A5 1.62511 0.00000 0.00000 -0.00036 -0.00036 1.62474 A6 1.59007 -0.00001 0.00000 -0.00176 -0.00176 1.58831 A7 2.10149 -0.00002 0.00000 -0.00002 -0.00002 2.10147 A8 2.09072 0.00002 0.00000 0.00023 0.00023 2.09095 A9 2.08297 0.00000 0.00000 -0.00014 -0.00014 2.08283 A10 2.09730 0.00001 0.00000 -0.00001 -0.00001 2.09730 A11 2.06064 -0.00002 0.00000 -0.00013 -0.00013 2.06051 A12 2.11427 0.00000 0.00000 0.00021 0.00021 2.11449 A13 2.11531 -0.00001 0.00000 0.00005 0.00005 2.11535 A14 2.08881 -0.00001 0.00000 -0.00101 -0.00102 2.08779 A15 1.70016 -0.00002 0.00000 0.00040 0.00041 1.70056 A16 2.04548 0.00001 0.00000 0.00009 0.00009 2.04557 A17 1.66575 0.00007 0.00000 0.00170 0.00170 1.66745 A18 1.58567 -0.00001 0.00000 0.00104 0.00104 1.58672 A19 2.01263 -0.00003 0.00000 -0.00023 -0.00024 2.01239 A20 2.10555 0.00004 0.00000 0.00017 0.00017 2.10573 A21 2.16490 -0.00001 0.00000 0.00002 0.00003 2.16493 A22 2.01070 0.00002 0.00000 0.00003 0.00002 2.01071 A23 2.11955 0.00001 0.00000 0.00029 0.00030 2.11984 A24 2.15292 -0.00004 0.00000 -0.00031 -0.00031 2.15261 A25 2.15388 0.00000 0.00000 0.00002 0.00002 2.15390 A26 2.15860 0.00000 0.00000 -0.00004 -0.00004 2.15855 A27 1.97065 0.00000 0.00000 0.00002 0.00002 1.97067 A28 2.15585 -0.00001 0.00000 -0.00005 -0.00005 2.15579 A29 2.15449 0.00000 0.00000 0.00004 0.00004 2.15453 A30 1.97285 0.00000 0.00000 0.00002 0.00002 1.97286 A31 1.80393 -0.00002 0.00000 0.00017 0.00017 1.80410 A32 1.68501 0.00000 0.00000 -0.00096 -0.00096 1.68405 A33 2.24468 -0.00001 0.00000 0.00009 0.00009 2.24476 A34 2.07984 0.00004 0.00000 0.00092 0.00092 2.08076 D1 0.04224 -0.00002 0.00000 -0.00027 -0.00027 0.04196 D2 3.04734 -0.00001 0.00000 0.00036 0.00036 3.04770 D3 2.80628 0.00000 0.00000 0.00147 0.00147 2.80776 D4 -0.47180 0.00001 0.00000 0.00210 0.00211 -0.46970 D5 -1.85214 0.00000 0.00000 -0.00071 -0.00071 -1.85285 D6 1.15296 0.00001 0.00000 -0.00008 -0.00008 1.15288 D7 -3.08542 0.00000 0.00000 -0.00534 -0.00534 -3.09075 D8 0.06252 0.00000 0.00000 -0.00622 -0.00622 0.05630 D9 0.42129 -0.00002 0.00000 -0.00704 -0.00704 0.41426 D10 -2.71396 -0.00002 0.00000 -0.00792 -0.00792 -2.72188 D11 -1.22359 -0.00002 0.00000 -0.00564 -0.00564 -1.22922 D12 1.92435 -0.00002 0.00000 -0.00652 -0.00652 1.91783 D13 -0.89392 -0.00001 0.00000 -0.00198 -0.00198 -0.89590 D14 3.08045 0.00000 0.00000 -0.00173 -0.00173 3.07872 D15 1.23464 -0.00001 0.00000 -0.00204 -0.00204 1.23261 D16 -1.07416 0.00000 0.00000 -0.00179 -0.00179 -1.07595 D17 -2.94889 -0.00001 0.00000 -0.00138 -0.00139 -2.95028 D18 1.02549 0.00001 0.00000 -0.00113 -0.00114 1.02435 D19 -2.98969 -0.00001 0.00000 -0.00003 -0.00003 -2.98972 D20 -0.00487 -0.00002 0.00000 0.00051 0.00051 -0.00435 D21 0.01687 0.00000 0.00000 0.00061 0.00061 0.01747 D22 3.00169 -0.00001 0.00000 0.00115 0.00115 3.00283 D23 -2.91455 -0.00002 0.00000 -0.00198 -0.00198 -2.91653 D24 0.51030 0.00002 0.00000 0.00160 0.00159 0.51189 D25 -1.15203 0.00005 0.00000 0.00033 0.00033 -1.15171 D26 0.06867 -0.00003 0.00000 -0.00145 -0.00145 0.06722 D27 -2.78967 0.00001 0.00000 0.00212 0.00212 -2.78754 D28 1.83119 0.00004 0.00000 0.00085 0.00086 1.83204 D29 -0.52705 -0.00002 0.00000 -0.00658 -0.00658 -0.53363 D30 2.59980 -0.00003 0.00000 -0.00880 -0.00880 2.59101 D31 2.88667 0.00002 0.00000 -0.00314 -0.00314 2.88353 D32 -0.26966 0.00002 0.00000 -0.00536 -0.00536 -0.27502 D33 1.20137 -0.00005 0.00000 -0.00561 -0.00561 1.19576 D34 -1.95496 -0.00005 0.00000 -0.00783 -0.00783 -1.96279 D35 0.90102 -0.00001 0.00000 -0.00270 -0.00270 0.89832 D36 3.03883 -0.00001 0.00000 -0.00221 -0.00221 3.03662 D37 -1.19490 0.00000 0.00000 -0.00188 -0.00188 -1.19678 D38 0.06251 0.00003 0.00000 0.00887 0.00887 0.07138 D39 -3.08556 0.00002 0.00000 0.00978 0.00978 -3.07578 D40 -3.06378 0.00003 0.00000 0.01118 0.01118 -3.05260 D41 0.07134 0.00003 0.00000 0.01208 0.01208 0.08341 D42 -3.11358 0.00000 0.00000 0.00188 0.00188 -3.11169 D43 0.02495 0.00000 0.00000 0.00185 0.00185 0.02680 D44 0.01194 0.00000 0.00000 -0.00054 -0.00054 0.01140 D45 -3.13272 0.00000 0.00000 -0.00058 -0.00058 -3.13329 D46 0.00583 0.00000 0.00000 0.00109 0.00109 0.00693 D47 3.13416 0.00000 0.00000 0.00111 0.00111 3.13527 D48 -3.12889 0.00000 0.00000 0.00014 0.00014 -3.12875 D49 -0.00056 0.00000 0.00000 0.00015 0.00015 -0.00041 D50 0.11115 0.00000 0.00000 0.00271 0.00271 0.11386 D51 -1.85941 0.00003 0.00000 0.00332 0.00332 -1.85609 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.023904 0.001800 NO RMS Displacement 0.006069 0.001200 NO Predicted change in Energy=-1.624074D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269621 -0.760014 -1.147471 2 1 0 -0.737306 -1.665403 -1.539185 3 6 0 -0.587561 0.475255 -1.694756 4 1 0 -1.332512 0.552431 -2.489408 5 6 0 -0.070480 1.654091 -1.114315 6 1 0 -0.423899 2.625496 -1.445413 7 6 0 0.744891 1.528833 0.002643 8 1 0 1.002429 2.395158 0.614783 9 6 0 1.570862 0.302784 0.176858 10 6 0 0.993601 -0.940437 -0.402046 11 6 0 1.564960 -2.147356 -0.274566 12 1 0 1.153304 -3.048050 -0.703686 13 1 0 2.488787 -2.319082 0.256416 14 6 0 2.755823 0.360281 0.799625 15 1 0 3.404931 -0.494778 0.927978 16 1 0 3.162711 1.267559 1.223282 17 16 0 -1.409599 -0.326181 0.809311 18 8 0 -2.781138 -0.359604 0.407178 19 8 0 -0.600796 0.832740 1.219530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091741 0.000000 3 C 1.387983 2.151521 0.000000 4 H 2.157092 2.485153 1.091961 0.000000 5 C 2.422531 3.412362 1.412069 2.167316 0.000000 6 H 3.402095 4.303351 2.170828 2.492609 1.085430 7 C 2.755143 3.844123 2.401378 3.388108 1.388566 8 H 3.831287 4.914714 3.398245 4.299255 2.165663 9 C 2.504149 3.485140 2.862075 3.949794 2.487401 10 C 1.477816 2.194242 2.485027 3.463602 2.893298 11 C 2.460156 2.670574 3.678094 4.537590 4.222659 12 H 2.730709 2.486801 4.052963 4.725627 4.876105 13 H 3.465603 3.749554 4.591221 5.512482 4.920859 14 C 3.768229 4.666409 4.172933 5.250632 3.650356 15 H 4.228495 4.961389 4.874391 5.934521 4.568050 16 H 4.638149 5.607461 4.817389 5.873883 4.008403 17 S 2.305809 2.785844 2.754705 3.414593 3.068396 18 O 2.980768 3.109773 3.150698 3.364600 3.703724 19 O 2.872148 3.724226 2.936160 3.790805 2.530353 6 7 8 9 10 6 H 0.000000 7 C 2.160001 0.000000 8 H 2.516322 1.091587 0.000000 9 C 3.464942 1.488548 2.211996 0.000000 10 C 3.976657 2.514543 3.487150 1.487938 0.000000 11 C 5.301562 3.776735 4.662812 2.491386 1.341400 12 H 5.935222 4.649039 5.602646 3.489671 2.135070 13 H 5.985717 4.232260 4.955981 2.779046 2.137712 14 C 4.503557 2.458565 2.692449 1.339880 2.498261 15 H 5.479875 3.468005 3.771185 2.136374 2.789639 16 H 4.672226 2.721044 2.511686 2.135364 3.495994 17 S 3.842887 2.955269 3.641622 3.111068 2.760447 18 O 4.230779 4.020289 4.684784 4.408142 3.903956 19 O 3.216705 1.943253 2.318879 2.466600 2.883707 11 12 13 14 15 11 C 0.000000 12 H 1.079284 0.000000 13 H 1.079299 1.799084 0.000000 14 C 2.976623 4.055211 2.746884 0.000000 15 H 2.750022 3.775096 2.149047 1.081176 0.000000 16 H 4.056847 5.135699 3.775315 1.080832 1.803249 17 S 3.652324 4.033139 4.413022 4.221619 4.818943 18 O 4.748621 4.893015 5.624446 5.597338 6.209425 19 O 3.975398 4.672918 4.517421 3.415616 4.230030 16 17 18 19 16 H 0.000000 17 S 4.859774 0.000000 18 O 6.216352 1.429667 0.000000 19 O 3.788545 1.471577 2.614477 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204309 0.824505 1.130050 2 1 0 -0.620936 1.766178 1.492778 3 6 0 -0.571659 -0.371561 1.730863 4 1 0 -1.305391 -0.381343 2.539516 5 6 0 -0.122172 -1.595900 1.189664 6 1 0 -0.516054 -2.535296 1.564564 7 6 0 0.678542 -1.554103 0.055987 8 1 0 0.883308 -2.455115 -0.525228 9 6 0 1.559364 -0.377503 -0.179682 10 6 0 1.052847 0.913971 0.358366 11 6 0 1.679291 2.085714 0.174135 12 1 0 1.319050 3.021424 0.573545 13 1 0 2.600844 2.191393 -0.377643 14 6 0 2.729068 -0.516906 -0.818147 15 1 0 3.416212 0.299837 -0.990497 16 1 0 3.084327 -1.458742 -1.211763 17 16 0 -1.398026 0.370992 -0.789877 18 8 0 -2.759095 0.486885 -0.367967 19 8 0 -0.653252 -0.841075 -1.166366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5583965 0.9420229 0.8590826 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7542734555 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\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002789 0.000028 -0.000996 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644080712215E-02 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 -0.000000231 -0.000044896 -0.000008120 2 1 -0.000016103 0.000014573 0.000035294 3 6 -0.000017305 0.000039698 0.000020592 4 1 -0.000004943 0.000000708 0.000003992 5 6 0.000004155 -0.000011413 0.000006296 6 1 -0.000004360 -0.000000055 0.000004527 7 6 0.000040876 0.000038336 -0.000033725 8 1 -0.000030411 -0.000024090 0.000015682 9 6 0.000000692 0.000006098 0.000017045 10 6 -0.000014945 -0.000004697 0.000009014 11 6 -0.000006709 0.000004650 0.000015665 12 1 -0.000000522 0.000000098 -0.000000732 13 1 -0.000001039 0.000001744 0.000000421 14 6 0.000001581 -0.000002189 -0.000006658 15 1 -0.000001224 0.000000201 -0.000001800 16 1 -0.000000322 0.000000093 0.000001324 17 16 0.000063822 0.000022912 -0.000046969 18 8 0.000004820 -0.000004791 -0.000007777 19 8 -0.000017831 -0.000036981 -0.000024070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063822 RMS 0.000019913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078128 RMS 0.000012302 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03216 0.00189 0.00546 0.01020 0.01257 Eigenvalues --- 0.01622 0.01641 0.01802 0.01926 0.01974 Eigenvalues --- 0.02289 0.02448 0.02549 0.03451 0.04412 Eigenvalues --- 0.04465 0.04821 0.05606 0.06098 0.06965 Eigenvalues --- 0.07621 0.08256 0.08509 0.08585 0.09688 Eigenvalues --- 0.10188 0.10582 0.10679 0.10768 0.12852 Eigenvalues --- 0.14628 0.15336 0.16734 0.25763 0.25865 Eigenvalues --- 0.26676 0.26853 0.26928 0.27592 0.27957 Eigenvalues --- 0.28063 0.33369 0.34102 0.34829 0.38750 Eigenvalues --- 0.48435 0.50780 0.61867 0.66801 0.76004 Eigenvalues --- 0.76913 Eigenvectors required to have negative eigenvalues: R11 R4 D24 D29 D4 1 -0.72744 -0.37707 0.17503 -0.16807 -0.16499 D27 D9 D3 D30 D10 1 0.16026 0.15578 -0.14946 -0.14298 0.13303 RFO step: Lambda0=4.586822623D-09 Lambda=-3.31027135D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147808 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06309 -0.00002 0.00000 -0.00005 -0.00005 2.06304 R2 2.62291 0.00003 0.00000 0.00005 0.00005 2.62295 R3 2.79267 0.00000 0.00000 0.00004 0.00004 2.79271 R4 4.35735 -0.00008 0.00000 -0.00080 -0.00080 4.35654 R5 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 R6 2.66842 0.00000 0.00000 -0.00004 -0.00004 2.66838 R7 2.05117 0.00000 0.00000 0.00001 0.00001 2.05118 R8 2.62401 -0.00001 0.00000 -0.00005 -0.00005 2.62396 R9 2.06280 -0.00002 0.00000 -0.00009 -0.00009 2.06271 R10 2.81295 0.00000 0.00000 -0.00001 -0.00001 2.81294 R11 3.67222 -0.00001 0.00000 0.00029 0.00029 3.67251 R12 2.81179 0.00001 0.00000 0.00006 0.00006 2.81185 R13 2.53201 0.00000 0.00000 -0.00002 -0.00002 2.53199 R14 2.53488 -0.00001 0.00000 -0.00001 -0.00001 2.53487 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R19 2.70168 0.00000 0.00000 0.00001 0.00001 2.70169 R20 2.78088 -0.00004 0.00000 -0.00015 -0.00015 2.78073 A1 2.09262 0.00001 0.00000 0.00006 0.00006 2.09268 A2 2.03299 0.00000 0.00000 0.00009 0.00009 2.03308 A3 1.82216 -0.00001 0.00000 -0.00031 -0.00031 1.82185 A4 2.09827 0.00000 0.00000 0.00011 0.00011 2.09837 A5 1.62474 -0.00001 0.00000 0.00002 0.00002 1.62477 A6 1.58831 -0.00001 0.00000 -0.00042 -0.00042 1.58789 A7 2.10147 0.00000 0.00000 -0.00007 -0.00007 2.10141 A8 2.09095 0.00000 0.00000 0.00008 0.00008 2.09103 A9 2.08283 0.00000 0.00000 -0.00004 -0.00004 2.08279 A10 2.09730 0.00000 0.00000 -0.00002 -0.00002 2.09728 A11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 A12 2.11449 0.00000 0.00000 -0.00001 -0.00001 2.11448 A13 2.11535 0.00000 0.00000 0.00022 0.00022 2.11557 A14 2.08779 0.00001 0.00000 -0.00014 -0.00014 2.08766 A15 1.70056 -0.00001 0.00000 -0.00021 -0.00021 1.70035 A16 2.04557 0.00000 0.00000 0.00013 0.00013 2.04570 A17 1.66745 0.00000 0.00000 -0.00072 -0.00072 1.66673 A18 1.58672 -0.00001 0.00000 0.00018 0.00018 1.58690 A19 2.01239 0.00000 0.00000 -0.00003 -0.00003 2.01236 A20 2.10573 0.00001 0.00000 0.00004 0.00004 2.10576 A21 2.16493 0.00000 0.00000 -0.00001 -0.00001 2.16492 A22 2.01071 0.00000 0.00000 0.00000 0.00000 2.01071 A23 2.11984 0.00001 0.00000 0.00007 0.00007 2.11991 A24 2.15261 -0.00001 0.00000 -0.00007 -0.00007 2.15255 A25 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A26 2.15855 0.00000 0.00000 -0.00002 -0.00002 2.15854 A27 1.97067 0.00000 0.00000 0.00001 0.00001 1.97068 A28 2.15579 0.00000 0.00000 -0.00002 -0.00002 2.15578 A29 2.15453 0.00000 0.00000 0.00001 0.00001 2.15453 A30 1.97286 0.00000 0.00000 0.00001 0.00001 1.97287 A31 1.80410 -0.00002 0.00000 -0.00008 -0.00008 1.80402 A32 1.68405 0.00002 0.00000 0.00006 0.00006 1.68411 A33 2.24476 0.00000 0.00000 0.00014 0.00014 2.24491 A34 2.08076 0.00000 0.00000 0.00005 0.00005 2.08081 D1 0.04196 -0.00001 0.00000 -0.00019 -0.00019 0.04177 D2 3.04770 -0.00002 0.00000 -0.00039 -0.00039 3.04731 D3 2.80776 0.00002 0.00000 0.00061 0.00061 2.80837 D4 -0.46970 0.00002 0.00000 0.00042 0.00042 -0.46928 D5 -1.85285 0.00000 0.00000 0.00014 0.00014 -1.85271 D6 1.15288 0.00000 0.00000 -0.00005 -0.00005 1.15283 D7 -3.09075 0.00002 0.00000 -0.00081 -0.00081 -3.09156 D8 0.05630 0.00001 0.00000 -0.00133 -0.00133 0.05497 D9 0.41426 -0.00002 0.00000 -0.00158 -0.00158 0.41267 D10 -2.72188 -0.00002 0.00000 -0.00210 -0.00210 -2.72398 D11 -1.22922 0.00000 0.00000 -0.00137 -0.00137 -1.23059 D12 1.91783 -0.00001 0.00000 -0.00188 -0.00188 1.91595 D13 -0.89590 0.00000 0.00000 0.00007 0.00007 -0.89584 D14 3.07872 0.00000 0.00000 -0.00008 -0.00008 3.07864 D15 1.23261 0.00001 0.00000 0.00007 0.00007 1.23268 D16 -1.07595 0.00000 0.00000 -0.00008 -0.00008 -1.07603 D17 -2.95028 0.00000 0.00000 0.00015 0.00015 -2.95013 D18 1.02435 0.00000 0.00000 0.00000 0.00000 1.02435 D19 -2.98972 0.00001 0.00000 0.00052 0.00052 -2.98919 D20 -0.00435 0.00000 0.00000 0.00033 0.00033 -0.00402 D21 0.01747 0.00000 0.00000 0.00032 0.00032 0.01780 D22 3.00283 0.00000 0.00000 0.00013 0.00013 3.00297 D23 -2.91653 0.00002 0.00000 0.00096 0.00096 -2.91557 D24 0.51189 -0.00001 0.00000 0.00008 0.00008 0.51197 D25 -1.15171 0.00001 0.00000 0.00001 0.00001 -1.15169 D26 0.06722 0.00001 0.00000 0.00077 0.00077 0.06798 D27 -2.78754 -0.00002 0.00000 -0.00011 -0.00011 -2.78766 D28 1.83204 0.00000 0.00000 -0.00018 -0.00018 1.83186 D29 -0.53363 0.00001 0.00000 -0.00125 -0.00125 -0.53488 D30 2.59101 0.00001 0.00000 -0.00155 -0.00155 2.58945 D31 2.88353 -0.00002 0.00000 -0.00211 -0.00211 2.88141 D32 -0.27502 -0.00002 0.00000 -0.00242 -0.00242 -0.27744 D33 1.19576 -0.00001 0.00000 -0.00140 -0.00140 1.19436 D34 -1.96279 -0.00001 0.00000 -0.00171 -0.00171 -1.96450 D35 0.89832 0.00000 0.00000 -0.00018 -0.00018 0.89814 D36 3.03662 0.00000 0.00000 -0.00015 -0.00015 3.03647 D37 -1.19678 0.00000 0.00000 -0.00005 -0.00005 -1.19683 D38 0.07138 0.00000 0.00000 0.00189 0.00189 0.07327 D39 -3.07578 0.00001 0.00000 0.00242 0.00242 -3.07337 D40 -3.05260 0.00000 0.00000 0.00220 0.00220 -3.05040 D41 0.08341 0.00000 0.00000 0.00273 0.00273 0.08614 D42 -3.11169 0.00000 0.00000 0.00033 0.00033 -3.11137 D43 0.02680 0.00000 0.00000 0.00030 0.00030 0.02710 D44 0.01140 0.00000 0.00000 0.00000 0.00000 0.01140 D45 -3.13329 0.00000 0.00000 -0.00003 -0.00003 -3.13332 D46 0.00693 0.00000 0.00000 0.00047 0.00047 0.00740 D47 3.13527 0.00000 0.00000 0.00044 0.00044 3.13571 D48 -3.12875 0.00000 0.00000 -0.00009 -0.00009 -3.12884 D49 -0.00041 0.00000 0.00000 -0.00013 -0.00013 -0.00053 D50 0.11386 0.00000 0.00000 0.00022 0.00022 0.11408 D51 -1.85609 0.00001 0.00000 0.00021 0.00021 -1.85588 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005438 0.001800 NO RMS Displacement 0.001478 0.001200 NO Predicted change in Energy=-1.632203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269174 -0.759695 -1.148119 2 1 0 -0.736785 -1.664923 -1.540213 3 6 0 -0.587132 0.475845 -1.694845 4 1 0 -1.331949 0.553282 -2.489607 5 6 0 -0.070538 1.654495 -1.113647 6 1 0 -0.424421 2.625967 -1.444075 7 6 0 0.744762 1.528854 0.003286 8 1 0 1.001330 2.394575 0.616606 9 6 0 1.571163 0.302971 0.176599 10 6 0 0.993536 -0.940333 -0.401839 11 6 0 1.563912 -2.147535 -0.272699 12 1 0 1.152027 -3.048338 -0.701373 13 1 0 2.487131 -2.319401 0.259293 14 6 0 2.756884 0.360689 0.797875 15 1 0 3.406392 -0.494215 0.925224 16 1 0 3.164059 1.268001 1.221185 17 16 0 -1.409632 -0.327225 0.808184 18 8 0 -2.781014 -0.360764 0.405504 19 8 0 -0.601164 0.831471 1.219417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091713 0.000000 3 C 1.388008 2.151557 0.000000 4 H 2.157079 2.485157 1.091969 0.000000 5 C 2.422593 3.412387 1.412047 2.167279 0.000000 6 H 3.402116 4.303319 2.170803 2.492542 1.085437 7 C 2.755224 3.844163 2.401337 3.388065 1.388538 8 H 3.831169 4.914513 3.398168 4.299199 2.165732 9 C 2.504192 3.485208 2.861892 3.949604 2.487274 10 C 1.477837 2.194297 2.485143 3.463747 2.893450 11 C 2.460216 2.670713 3.678534 4.538183 4.223038 12 H 2.730802 2.486986 4.053582 4.726477 4.876604 13 H 3.465647 3.749693 4.591639 5.513087 4.921227 14 C 3.768180 4.666421 4.172453 5.250066 3.649954 15 H 4.228359 4.961336 4.873809 5.933819 4.567602 16 H 4.638129 5.607490 4.816864 5.873235 4.007921 17 S 2.305384 2.785162 2.754375 3.414199 3.068195 18 O 2.980307 3.108941 3.150317 3.364065 3.703481 19 O 2.871803 3.723699 2.935914 3.790554 2.530241 6 7 8 9 10 6 H 0.000000 7 C 2.159977 0.000000 8 H 2.516489 1.091541 0.000000 9 C 3.464860 1.488545 2.212040 0.000000 10 C 3.976852 2.514538 3.486962 1.487968 0.000000 11 C 5.302067 3.776640 4.662416 2.491365 1.341396 12 H 5.935868 4.648989 5.602239 3.489668 2.135070 13 H 5.986256 4.232075 4.955486 2.778969 2.137697 14 C 4.503169 2.458581 2.692865 1.339869 2.498273 15 H 5.479438 3.468005 3.771561 2.136355 2.789622 16 H 4.671710 2.721089 2.512385 2.135359 3.496014 17 S 3.842480 2.955385 3.641104 3.111460 2.759579 18 O 4.230252 4.020389 4.684291 4.408445 3.903195 19 O 3.216465 1.943408 2.318333 2.466939 2.882851 11 12 13 14 15 11 C 0.000000 12 H 1.079285 0.000000 13 H 1.079300 1.799092 0.000000 14 C 2.976659 4.055216 2.746947 0.000000 15 H 2.750131 3.775119 2.149374 1.081175 0.000000 16 H 4.056852 5.135687 3.775303 1.080832 1.803253 17 S 3.650178 4.030548 4.410760 4.222936 4.820340 18 O 4.746671 4.890505 5.622365 5.598461 6.210629 19 O 3.973467 4.670763 4.515240 3.416990 4.231371 16 17 18 19 16 H 0.000000 17 S 4.861478 0.000000 18 O 6.217886 1.429673 0.000000 19 O 3.790445 1.471499 2.614503 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204911 0.822106 1.131553 2 1 0 -0.622283 1.762791 1.495900 3 6 0 -0.571635 -0.375399 1.729934 4 1 0 -1.305519 -0.387167 2.538433 5 6 0 -0.121551 -1.598432 1.186341 6 1 0 -0.515354 -2.538735 1.559067 7 6 0 0.679475 -1.554001 0.053019 8 1 0 0.884144 -2.453402 -0.530632 9 6 0 1.559954 -0.376563 -0.179715 10 6 0 1.051933 0.913831 0.359586 11 6 0 1.676584 2.086569 0.175639 12 1 0 1.315287 3.021531 0.575847 13 1 0 2.597635 2.193864 -0.376667 14 6 0 2.730755 -0.514374 -0.816489 15 1 0 3.417772 0.302988 -0.986396 16 1 0 3.087133 -1.455405 -1.211016 17 16 0 -1.398032 0.371937 -0.789022 18 8 0 -2.759161 0.486342 -0.366879 19 8 0 -0.652580 -0.838828 -1.168044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587863 0.9422117 0.8590079 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7623360870 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\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000822 0.000091 -0.000295 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062952767E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 0.000011575 -0.000014898 0.000014520 2 1 -0.000004830 0.000002559 0.000010610 3 6 -0.000019179 0.000005067 -0.000008546 4 1 -0.000000431 -0.000000277 -0.000000953 5 6 0.000005684 0.000014811 -0.000002238 6 1 -0.000000499 0.000000517 -0.000000323 7 6 0.000005366 0.000000477 0.000011689 8 1 0.000005500 0.000002533 -0.000003375 9 6 -0.000001168 0.000000388 -0.000000709 10 6 -0.000011781 0.000002773 0.000003600 11 6 0.000000731 0.000001981 0.000000790 12 1 0.000000106 0.000000172 -0.000000211 13 1 -0.000000360 0.000000132 -0.000000013 14 6 -0.000001728 -0.000000818 -0.000000822 15 1 -0.000000160 -0.000000158 -0.000000285 16 1 -0.000000162 0.000000094 0.000000170 17 16 0.000005260 -0.000017793 -0.000022168 18 8 0.000002623 0.000000357 -0.000001963 19 8 0.000003452 0.000002084 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022168 RMS 0.000006860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025832 RMS 0.000004454 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03209 0.00229 0.00551 0.01019 0.01256 Eigenvalues --- 0.01601 0.01631 0.01802 0.01927 0.01978 Eigenvalues --- 0.02342 0.02434 0.02553 0.03435 0.04411 Eigenvalues --- 0.04462 0.04822 0.05543 0.06087 0.06963 Eigenvalues --- 0.07620 0.08170 0.08509 0.08585 0.09685 Eigenvalues --- 0.10183 0.10581 0.10679 0.10768 0.12851 Eigenvalues --- 0.14626 0.15333 0.16731 0.25762 0.25863 Eigenvalues --- 0.26675 0.26853 0.26928 0.27592 0.27957 Eigenvalues --- 0.28062 0.33367 0.34085 0.34776 0.38746 Eigenvalues --- 0.48395 0.50761 0.61867 0.66714 0.76004 Eigenvalues --- 0.76910 Eigenvectors required to have negative eigenvalues: R11 R4 D24 D29 D4 1 -0.72919 -0.37517 0.17581 -0.17171 -0.16314 D27 D9 D3 D30 D10 1 0.16066 0.15108 -0.14752 -0.14720 0.12726 RFO step: Lambda0=9.618435701D-10 Lambda=-2.43944005D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014585 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R2 2.62295 0.00002 0.00000 0.00003 0.00003 2.62299 R3 2.79271 -0.00001 0.00000 -0.00001 -0.00001 2.79270 R4 4.35654 -0.00003 0.00000 -0.00048 -0.00048 4.35606 R5 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06352 R6 2.66838 0.00001 0.00000 0.00005 0.00005 2.66843 R7 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R8 2.62396 0.00001 0.00000 -0.00002 -0.00002 2.62394 R9 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R10 2.81294 0.00000 0.00000 -0.00003 -0.00003 2.81292 R11 3.67251 0.00000 0.00000 0.00042 0.00042 3.67293 R12 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81185 R13 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R14 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R19 2.70169 0.00000 0.00000 0.00002 0.00002 2.70171 R20 2.78073 0.00001 0.00000 0.00000 0.00000 2.78073 A1 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A2 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 A3 1.82185 -0.00001 0.00000 -0.00016 -0.00016 1.82169 A4 2.09837 0.00000 0.00000 0.00001 0.00001 2.09839 A5 1.62477 0.00000 0.00000 0.00008 0.00008 1.62484 A6 1.58789 0.00000 0.00000 0.00004 0.00004 1.58793 A7 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A8 2.09103 0.00000 0.00000 -0.00002 -0.00002 2.09101 A9 2.08279 0.00000 0.00000 0.00001 0.00001 2.08281 A10 2.09728 0.00000 0.00000 -0.00002 -0.00002 2.09726 A11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 A12 2.11448 0.00000 0.00000 0.00001 0.00001 2.11449 A13 2.11557 0.00000 0.00000 0.00000 0.00000 2.11558 A14 2.08766 0.00000 0.00000 0.00001 0.00001 2.08766 A15 1.70035 0.00000 0.00000 -0.00006 -0.00006 1.70029 A16 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A17 1.66673 0.00001 0.00000 0.00015 0.00015 1.66688 A18 1.58690 -0.00001 0.00000 -0.00011 -0.00011 1.58679 A19 2.01236 0.00000 0.00000 0.00001 0.00001 2.01237 A20 2.10576 0.00000 0.00000 0.00000 0.00000 2.10577 A21 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A22 2.01071 0.00000 0.00000 0.00000 0.00000 2.01072 A23 2.11991 0.00000 0.00000 0.00001 0.00001 2.11992 A24 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A29 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A30 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A31 1.80402 0.00000 0.00000 -0.00002 -0.00002 1.80400 A32 1.68411 0.00000 0.00000 0.00001 0.00001 1.68412 A33 2.24491 0.00000 0.00000 -0.00005 -0.00005 2.24486 A34 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 D1 0.04177 0.00000 0.00000 -0.00003 -0.00003 0.04173 D2 3.04731 0.00000 0.00000 -0.00001 -0.00001 3.04730 D3 2.80837 0.00000 0.00000 0.00002 0.00002 2.80839 D4 -0.46928 0.00000 0.00000 0.00004 0.00004 -0.46924 D5 -1.85271 0.00000 0.00000 0.00011 0.00011 -1.85260 D6 1.15283 0.00000 0.00000 0.00013 0.00013 1.15296 D7 -3.09156 0.00000 0.00000 -0.00003 -0.00003 -3.09159 D8 0.05497 0.00000 0.00000 -0.00003 -0.00003 0.05494 D9 0.41267 0.00000 0.00000 -0.00008 -0.00008 0.41260 D10 -2.72398 0.00000 0.00000 -0.00008 -0.00008 -2.72406 D11 -1.23059 0.00000 0.00000 -0.00019 -0.00019 -1.23078 D12 1.91595 0.00000 0.00000 -0.00019 -0.00019 1.91575 D13 -0.89584 0.00000 0.00000 -0.00012 -0.00012 -0.89596 D14 3.07864 0.00000 0.00000 -0.00006 -0.00006 3.07858 D15 1.23268 0.00000 0.00000 -0.00013 -0.00013 1.23255 D16 -1.07603 0.00000 0.00000 -0.00007 -0.00007 -1.07610 D17 -2.95013 0.00000 0.00000 -0.00011 -0.00011 -2.95024 D18 1.02435 0.00000 0.00000 -0.00005 -0.00005 1.02429 D19 -2.98919 0.00000 0.00000 0.00002 0.00002 -2.98917 D20 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D21 0.01780 0.00000 0.00000 0.00005 0.00005 0.01785 D22 3.00297 0.00000 0.00000 0.00003 0.00003 3.00300 D23 -2.91557 0.00000 0.00000 0.00002 0.00002 -2.91555 D24 0.51197 0.00000 0.00000 -0.00001 -0.00001 0.51196 D25 -1.15169 0.00001 0.00000 0.00016 0.00016 -1.15153 D26 0.06798 0.00000 0.00000 0.00000 0.00000 0.06798 D27 -2.78766 0.00000 0.00000 -0.00003 -0.00003 -2.78769 D28 1.83186 0.00001 0.00000 0.00014 0.00014 1.83200 D29 -0.53488 0.00000 0.00000 -0.00003 -0.00003 -0.53491 D30 2.58945 0.00000 0.00000 -0.00008 -0.00008 2.58937 D31 2.88141 0.00000 0.00000 -0.00006 -0.00006 2.88135 D32 -0.27744 0.00000 0.00000 -0.00011 -0.00011 -0.27755 D33 1.19436 0.00000 0.00000 -0.00017 -0.00017 1.19418 D34 -1.96450 0.00000 0.00000 -0.00022 -0.00022 -1.96472 D35 0.89814 0.00000 0.00000 -0.00008 -0.00008 0.89805 D36 3.03647 0.00000 0.00000 -0.00006 -0.00006 3.03641 D37 -1.19683 0.00000 0.00000 -0.00007 -0.00007 -1.19689 D38 0.07327 0.00000 0.00000 0.00007 0.00007 0.07334 D39 -3.07337 0.00000 0.00000 0.00007 0.00007 -3.07329 D40 -3.05040 0.00000 0.00000 0.00012 0.00012 -3.05028 D41 0.08614 0.00000 0.00000 0.00012 0.00012 0.08627 D42 -3.11137 0.00000 0.00000 0.00004 0.00004 -3.11133 D43 0.02710 0.00000 0.00000 0.00005 0.00005 0.02715 D44 0.01140 0.00000 0.00000 -0.00001 -0.00001 0.01138 D45 -3.13332 0.00000 0.00000 0.00000 0.00000 -3.13333 D46 0.00740 0.00000 0.00000 0.00003 0.00003 0.00743 D47 3.13571 0.00000 0.00000 0.00003 0.00003 3.13574 D48 -3.12884 0.00000 0.00000 0.00002 0.00002 -3.12882 D49 -0.00053 0.00000 0.00000 0.00002 0.00002 -0.00051 D50 0.11408 0.00000 0.00000 0.00008 0.00008 0.11416 D51 -1.85588 0.00000 0.00000 0.00012 0.00012 -1.85576 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.171626D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(1,3) 1.388 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4778 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3054 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,5) 1.412 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0854 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3885 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0915 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4885 -DE/DX = 0.0 ! ! R11 R(7,19) 1.9434 -DE/DX = 0.0 ! ! R12 R(9,10) 1.488 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3399 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3414 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0812 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9016 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.4868 -DE/DX = 0.0 ! ! A3 A(2,1,17) 104.3845 -DE/DX = 0.0 ! ! A4 A(3,1,10) 120.228 -DE/DX = 0.0 ! ! A5 A(3,1,17) 93.0922 -DE/DX = 0.0 ! ! A6 A(10,1,17) 90.9795 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.4017 -DE/DX = 0.0 ! ! A8 A(1,3,5) 119.8075 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.3353 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.1651 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.0585 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.1506 -DE/DX = 0.0 ! ! A13 A(5,7,8) 121.2134 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.6139 -DE/DX = 0.0 ! ! A15 A(5,7,19) 97.4229 -DE/DX = 0.0 ! ! A16 A(8,7,9) 117.21 -DE/DX = 0.0 ! ! A17 A(8,7,19) 95.4964 -DE/DX = 0.0 ! ! A18 A(9,7,19) 90.9229 -DE/DX = 0.0 ! ! A19 A(7,9,10) 115.2996 -DE/DX = 0.0 ! ! A20 A(7,9,14) 120.6514 -DE/DX = 0.0 ! ! A21 A(10,9,14) 124.041 -DE/DX = 0.0 ! ! A22 A(1,10,9) 115.2054 -DE/DX = 0.0 ! ! A23 A(1,10,11) 121.462 -DE/DX = 0.0 ! ! A24 A(9,10,11) 123.332 -DE/DX = 0.0 ! ! A25 A(10,11,12) 123.4098 -DE/DX = 0.0 ! ! A26 A(10,11,13) 123.675 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.9115 -DE/DX = 0.0 ! ! A28 A(9,14,15) 123.5169 -DE/DX = 0.0 ! ! A29 A(9,14,16) 123.4458 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.0371 -DE/DX = 0.0 ! ! A31 A(1,17,18) 103.3626 -DE/DX = 0.0 ! ! A32 A(1,17,19) 96.4923 -DE/DX = 0.0 ! ! A33 A(18,17,19) 128.6237 -DE/DX = 0.0 ! ! A34 A(7,19,17) 119.2215 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 2.3931 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 174.5978 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 160.9076 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -26.8878 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) -106.1525 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) 66.0521 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -177.1335 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 3.1498 -DE/DX = 0.0 ! ! D9 D(3,1,10,9) 23.6443 -DE/DX = 0.0 ! ! D10 D(3,1,10,11) -156.0724 -DE/DX = 0.0 ! ! D11 D(17,1,10,9) -70.5076 -DE/DX = 0.0 ! ! D12 D(17,1,10,11) 109.7757 -DE/DX = 0.0 ! ! D13 D(2,1,17,18) -51.3277 -DE/DX = 0.0 ! ! D14 D(2,1,17,19) 176.393 -DE/DX = 0.0 ! ! D15 D(3,1,17,18) 70.6272 -DE/DX = 0.0 ! ! D16 D(3,1,17,19) -61.6522 -DE/DX = 0.0 ! ! D17 D(10,1,17,18) -169.0299 -DE/DX = 0.0 ! ! D18 D(10,1,17,19) 58.6907 -DE/DX = 0.0 ! ! D19 D(1,3,5,6) -171.2682 -DE/DX = 0.0 ! ! D20 D(1,3,5,7) -0.2306 -DE/DX = 0.0 ! ! D21 D(4,3,5,6) 1.0198 -DE/DX = 0.0 ! ! D22 D(4,3,5,7) 172.0574 -DE/DX = 0.0 ! ! D23 D(3,5,7,8) -167.0499 -DE/DX = 0.0 ! ! D24 D(3,5,7,9) 29.334 -DE/DX = 0.0 ! ! D25 D(3,5,7,19) -65.9871 -DE/DX = 0.0 ! ! D26 D(6,5,7,8) 3.8952 -DE/DX = 0.0 ! ! D27 D(6,5,7,9) -159.721 -DE/DX = 0.0 ! ! D28 D(6,5,7,19) 104.958 -DE/DX = 0.0 ! ! D29 D(5,7,9,10) -30.6464 -DE/DX = 0.0 ! ! D30 D(5,7,9,14) 148.3647 -DE/DX = 0.0 ! ! D31 D(8,7,9,10) 165.0927 -DE/DX = 0.0 ! ! D32 D(8,7,9,14) -15.8962 -DE/DX = 0.0 ! ! D33 D(19,7,9,10) 68.4316 -DE/DX = 0.0 ! ! D34 D(19,7,9,14) -112.5573 -DE/DX = 0.0 ! ! D35 D(5,7,19,17) 51.4594 -DE/DX = 0.0 ! ! D36 D(8,7,19,17) 173.9769 -DE/DX = 0.0 ! ! D37 D(9,7,19,17) -68.5731 -DE/DX = 0.0 ! ! D38 D(7,9,10,1) 4.1981 -DE/DX = 0.0 ! ! D39 D(7,9,10,11) -176.0911 -DE/DX = 0.0 ! ! D40 D(14,9,10,1) -174.7752 -DE/DX = 0.0 ! ! D41 D(14,9,10,11) 4.9356 -DE/DX = 0.0 ! ! D42 D(7,9,14,15) -178.2681 -DE/DX = 0.0 ! ! D43 D(7,9,14,16) 1.5527 -DE/DX = 0.0 ! ! D44 D(10,9,14,15) 0.653 -DE/DX = 0.0 ! ! D45 D(10,9,14,16) -179.5262 -DE/DX = 0.0 ! ! D46 D(1,10,11,12) 0.424 -DE/DX = 0.0 ! ! D47 D(1,10,11,13) 179.6627 -DE/DX = 0.0 ! ! D48 D(9,10,11,12) -179.2692 -DE/DX = 0.0 ! ! D49 D(9,10,11,13) -0.0306 -DE/DX = 0.0 ! ! D50 D(1,17,19,7) 6.5365 -DE/DX = 0.0 ! ! D51 D(18,17,19,7) -106.334 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269174 -0.759695 -1.148119 2 1 0 -0.736785 -1.664923 -1.540213 3 6 0 -0.587132 0.475845 -1.694845 4 1 0 -1.331949 0.553282 -2.489607 5 6 0 -0.070538 1.654495 -1.113647 6 1 0 -0.424421 2.625967 -1.444075 7 6 0 0.744762 1.528854 0.003286 8 1 0 1.001330 2.394575 0.616606 9 6 0 1.571163 0.302971 0.176599 10 6 0 0.993536 -0.940333 -0.401839 11 6 0 1.563912 -2.147535 -0.272699 12 1 0 1.152027 -3.048338 -0.701373 13 1 0 2.487131 -2.319401 0.259293 14 6 0 2.756884 0.360689 0.797875 15 1 0 3.406392 -0.494215 0.925224 16 1 0 3.164059 1.268001 1.221185 17 16 0 -1.409632 -0.327225 0.808184 18 8 0 -2.781014 -0.360764 0.405504 19 8 0 -0.601164 0.831471 1.219417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091713 0.000000 3 C 1.388008 2.151557 0.000000 4 H 2.157079 2.485157 1.091969 0.000000 5 C 2.422593 3.412387 1.412047 2.167279 0.000000 6 H 3.402116 4.303319 2.170803 2.492542 1.085437 7 C 2.755224 3.844163 2.401337 3.388065 1.388538 8 H 3.831169 4.914513 3.398168 4.299199 2.165732 9 C 2.504192 3.485208 2.861892 3.949604 2.487274 10 C 1.477837 2.194297 2.485143 3.463747 2.893450 11 C 2.460216 2.670713 3.678534 4.538183 4.223038 12 H 2.730802 2.486986 4.053582 4.726477 4.876604 13 H 3.465647 3.749693 4.591639 5.513087 4.921227 14 C 3.768180 4.666421 4.172453 5.250066 3.649954 15 H 4.228359 4.961336 4.873809 5.933819 4.567602 16 H 4.638129 5.607490 4.816864 5.873235 4.007921 17 S 2.305384 2.785162 2.754375 3.414199 3.068195 18 O 2.980307 3.108941 3.150317 3.364065 3.703481 19 O 2.871803 3.723699 2.935914 3.790554 2.530241 6 7 8 9 10 6 H 0.000000 7 C 2.159977 0.000000 8 H 2.516489 1.091541 0.000000 9 C 3.464860 1.488545 2.212040 0.000000 10 C 3.976852 2.514538 3.486962 1.487968 0.000000 11 C 5.302067 3.776640 4.662416 2.491365 1.341396 12 H 5.935868 4.648989 5.602239 3.489668 2.135070 13 H 5.986256 4.232075 4.955486 2.778969 2.137697 14 C 4.503169 2.458581 2.692865 1.339869 2.498273 15 H 5.479438 3.468005 3.771561 2.136355 2.789622 16 H 4.671710 2.721089 2.512385 2.135359 3.496014 17 S 3.842480 2.955385 3.641104 3.111460 2.759579 18 O 4.230252 4.020389 4.684291 4.408445 3.903195 19 O 3.216465 1.943408 2.318333 2.466939 2.882851 11 12 13 14 15 11 C 0.000000 12 H 1.079285 0.000000 13 H 1.079300 1.799092 0.000000 14 C 2.976659 4.055216 2.746947 0.000000 15 H 2.750131 3.775119 2.149374 1.081175 0.000000 16 H 4.056852 5.135687 3.775303 1.080832 1.803253 17 S 3.650178 4.030548 4.410760 4.222936 4.820340 18 O 4.746671 4.890505 5.622365 5.598461 6.210629 19 O 3.973467 4.670763 4.515240 3.416990 4.231371 16 17 18 19 16 H 0.000000 17 S 4.861478 0.000000 18 O 6.217886 1.429673 0.000000 19 O 3.790445 1.471499 2.614503 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204911 0.822106 1.131553 2 1 0 -0.622283 1.762791 1.495900 3 6 0 -0.571635 -0.375399 1.729934 4 1 0 -1.305519 -0.387167 2.538433 5 6 0 -0.121551 -1.598432 1.186341 6 1 0 -0.515354 -2.538735 1.559067 7 6 0 0.679475 -1.554001 0.053019 8 1 0 0.884144 -2.453402 -0.530632 9 6 0 1.559954 -0.376563 -0.179715 10 6 0 1.051933 0.913831 0.359586 11 6 0 1.676584 2.086569 0.175639 12 1 0 1.315287 3.021531 0.575847 13 1 0 2.597635 2.193864 -0.376667 14 6 0 2.730755 -0.514374 -0.816489 15 1 0 3.417772 0.302988 -0.986396 16 1 0 3.087133 -1.455405 -1.211016 17 16 0 -1.398032 0.371937 -0.789022 18 8 0 -2.759161 0.486342 -0.366879 19 8 0 -0.652580 -0.838828 -1.168044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587863 0.9422117 0.8590079 ********************************************************************** 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 -- -1.17074 -1.10937 -1.07010 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54765 Alpha occ. eigenvalues -- -0.54386 -0.52821 -0.52118 -0.51493 -0.49411 Alpha occ. eigenvalues -- -0.47360 -0.45718 -0.44430 -0.43759 -0.42664 Alpha occ. eigenvalues -- -0.40589 -0.37554 -0.35054 -0.31413 Alpha virt. eigenvalues -- -0.03285 -0.01504 0.01496 0.02437 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16935 0.18463 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20751 0.20905 0.21114 0.21598 0.21941 Alpha virt. eigenvalues -- 0.22192 0.22624 0.23369 0.26995 0.28008 Alpha virt. eigenvalues -- 0.28577 0.29138 0.32244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.349706 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.828598 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.996836 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853450 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.353852 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827415 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.877068 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854866 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.008121 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.900550 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400796 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838673 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838107 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327580 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839669 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841810 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810184 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628620 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624099 Mulliken charges: 1 1 C -0.349706 2 H 0.171402 3 C 0.003164 4 H 0.146550 5 C -0.353852 6 H 0.172585 7 C 0.122932 8 H 0.145134 9 C -0.008121 10 C 0.099450 11 C -0.400796 12 H 0.161327 13 H 0.161893 14 C -0.327580 15 H 0.160331 16 H 0.158190 17 S 1.189816 18 O -0.628620 19 O -0.624099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178304 3 C 0.149715 5 C -0.181268 7 C 0.268066 9 C -0.008121 10 C 0.099450 11 C -0.077576 14 C -0.009058 17 S 1.189816 18 O -0.628620 19 O -0.624099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4720 Y= 0.3384 Z= 0.0799 Tot= 2.4963 N-N= 3.477623360870D+02 E-N=-6.237523276752D+02 KE=-3.449013650818D+01 1|1| IMPERIAL COLLEGE-CHWS-135|FTS|RPM6|ZDO|C8H8O2S1|FHT14|10-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||ooksinatt1_frzoptPM6_opt+freqPM6||0,1|C,-0.2691741956,-0.7 596945892,-1.148119236|H,-0.736785081,-1.6649233344,-1.5402129085|C,-0 .5871323296,0.4758451417,-1.6948449703|H,-1.3319494649,0.553282225,-2. 4896067147|C,-0.0705376249,1.654495186,-1.1136465255|H,-0.4244210123,2 .6259670917,-1.4440753136|C,0.7447615726,1.5288544951,0.003286125|H,1. 0013304026,2.3945750452,0.6166062205|C,1.5711631257,0.3029710105,0.176 5989837|C,0.9935363109,-0.9403326618,-0.4018391951|C,1.5639115817,-2.1 475348546,-0.2726990886|H,1.1520268662,-3.0483377256,-0.7013732194|H,2 .4871307981,-2.319400535,0.2592934569|C,2.7568839505,0.3606889806,0.79 78752393|H,3.4063922735,-0.4942148932,0.9252241863|H,3.1640591958,1.26 8000688,1.2211847733|S,-1.4096319816,-0.3272249316,0.8081841085|O,-2.7 810140789,-0.3607638826,0.405503581|O,-0.6011643087,0.8314705442,1.219 4174975||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=5.629e-0 09|RMSF=6.860e-006|Dipole=0.9644339,-0.1777763,-0.0531178|PG=C01 [X(C8 H8O2S1)]||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 22:34:46 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6.chk" -------------------------------- ooksinatt1_frzoptPM6_opt+freqPM6 -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2691741956,-0.7596945892,-1.148119236 H,0,-0.736785081,-1.6649233344,-1.5402129085 C,0,-0.5871323296,0.4758451417,-1.6948449703 H,0,-1.3319494649,0.553282225,-2.4896067147 C,0,-0.0705376249,1.654495186,-1.1136465255 H,0,-0.4244210123,2.6259670917,-1.4440753136 C,0,0.7447615726,1.5288544951,0.003286125 H,0,1.0013304026,2.3945750452,0.6166062205 C,0,1.5711631257,0.3029710105,0.1765989837 C,0,0.9935363109,-0.9403326618,-0.4018391951 C,0,1.5639115817,-2.1475348546,-0.2726990886 H,0,1.1520268662,-3.0483377256,-0.7013732194 H,0,2.4871307981,-2.319400535,0.2592934569 C,0,2.7568839505,0.3606889806,0.7978752393 H,0,3.4063922735,-0.4942148932,0.9252241863 H,0,3.1640591958,1.268000688,1.2211847733 S,0,-1.4096319816,-0.3272249316,0.8081841085 O,0,-2.7810140789,-0.3607638826,0.405503581 O,0,-0.6011643087,0.8314705442,1.2194174975 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.388 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4778 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.3054 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.092 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.412 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0854 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3885 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0915 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4885 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.9434 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.488 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3399 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3414 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4297 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9016 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.4868 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 104.3845 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 120.228 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 93.0922 calculate D2E/DX2 analytically ! ! A6 A(10,1,17) 90.9795 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.4017 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 119.8075 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 119.3353 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.1651 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.0585 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.1506 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 121.2134 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.6139 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 97.4229 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 117.21 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 95.4964 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 90.9229 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 115.2996 calculate D2E/DX2 analytically ! ! A20 A(7,9,14) 120.6514 calculate D2E/DX2 analytically ! ! A21 A(10,9,14) 124.041 calculate D2E/DX2 analytically ! ! A22 A(1,10,9) 115.2054 calculate D2E/DX2 analytically ! ! A23 A(1,10,11) 121.462 calculate D2E/DX2 analytically ! ! A24 A(9,10,11) 123.332 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 123.4098 calculate D2E/DX2 analytically ! ! A26 A(10,11,13) 123.675 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.9115 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 123.5169 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 123.4458 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.0371 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 103.3626 calculate D2E/DX2 analytically ! ! A32 A(1,17,19) 96.4923 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 128.6237 calculate D2E/DX2 analytically ! ! A34 A(7,19,17) 119.2215 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 2.3931 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 174.5978 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 160.9076 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -26.8878 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) -106.1525 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) 66.0521 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) -177.1335 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 3.1498 calculate D2E/DX2 analytically ! ! D9 D(3,1,10,9) 23.6443 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,11) -156.0724 calculate D2E/DX2 analytically ! ! D11 D(17,1,10,9) -70.5076 calculate D2E/DX2 analytically ! ! D12 D(17,1,10,11) 109.7757 calculate D2E/DX2 analytically ! ! D13 D(2,1,17,18) -51.3277 calculate D2E/DX2 analytically ! ! D14 D(2,1,17,19) 176.393 calculate D2E/DX2 analytically ! ! D15 D(3,1,17,18) 70.6272 calculate D2E/DX2 analytically ! ! D16 D(3,1,17,19) -61.6522 calculate D2E/DX2 analytically ! ! D17 D(10,1,17,18) -169.0299 calculate D2E/DX2 analytically ! ! D18 D(10,1,17,19) 58.6907 calculate D2E/DX2 analytically ! ! D19 D(1,3,5,6) -171.2682 calculate D2E/DX2 analytically ! ! D20 D(1,3,5,7) -0.2306 calculate D2E/DX2 analytically ! ! D21 D(4,3,5,6) 1.0198 calculate D2E/DX2 analytically ! ! D22 D(4,3,5,7) 172.0574 calculate D2E/DX2 analytically ! ! D23 D(3,5,7,8) -167.0499 calculate D2E/DX2 analytically ! ! D24 D(3,5,7,9) 29.334 calculate D2E/DX2 analytically ! ! D25 D(3,5,7,19) -65.9871 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,8) 3.8952 calculate D2E/DX2 analytically ! ! D27 D(6,5,7,9) -159.721 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,19) 104.958 calculate D2E/DX2 analytically ! ! D29 D(5,7,9,10) -30.6464 calculate D2E/DX2 analytically ! ! D30 D(5,7,9,14) 148.3647 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) 165.0927 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,14) -15.8962 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,10) 68.4316 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,14) -112.5573 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,17) 51.4594 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,17) 173.9769 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,17) -68.5731 calculate D2E/DX2 analytically ! ! D38 D(7,9,10,1) 4.1981 calculate D2E/DX2 analytically ! ! D39 D(7,9,10,11) -176.0911 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,1) -174.7752 calculate D2E/DX2 analytically ! ! D41 D(14,9,10,11) 4.9356 calculate D2E/DX2 analytically ! ! D42 D(7,9,14,15) -178.2681 calculate D2E/DX2 analytically ! ! D43 D(7,9,14,16) 1.5527 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,15) 0.653 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,16) -179.5262 calculate D2E/DX2 analytically ! ! D46 D(1,10,11,12) 0.424 calculate D2E/DX2 analytically ! ! D47 D(1,10,11,13) 179.6627 calculate D2E/DX2 analytically ! ! D48 D(9,10,11,12) -179.2692 calculate D2E/DX2 analytically ! ! D49 D(9,10,11,13) -0.0306 calculate D2E/DX2 analytically ! ! D50 D(1,17,19,7) 6.5365 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,7) -106.334 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269174 -0.759695 -1.148119 2 1 0 -0.736785 -1.664923 -1.540213 3 6 0 -0.587132 0.475845 -1.694845 4 1 0 -1.331949 0.553282 -2.489607 5 6 0 -0.070538 1.654495 -1.113647 6 1 0 -0.424421 2.625967 -1.444075 7 6 0 0.744762 1.528854 0.003286 8 1 0 1.001330 2.394575 0.616606 9 6 0 1.571163 0.302971 0.176599 10 6 0 0.993536 -0.940333 -0.401839 11 6 0 1.563912 -2.147535 -0.272699 12 1 0 1.152027 -3.048338 -0.701373 13 1 0 2.487131 -2.319401 0.259293 14 6 0 2.756884 0.360689 0.797875 15 1 0 3.406392 -0.494215 0.925224 16 1 0 3.164059 1.268001 1.221185 17 16 0 -1.409632 -0.327225 0.808184 18 8 0 -2.781014 -0.360764 0.405504 19 8 0 -0.601164 0.831471 1.219417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091713 0.000000 3 C 1.388008 2.151557 0.000000 4 H 2.157079 2.485157 1.091969 0.000000 5 C 2.422593 3.412387 1.412047 2.167279 0.000000 6 H 3.402116 4.303319 2.170803 2.492542 1.085437 7 C 2.755224 3.844163 2.401337 3.388065 1.388538 8 H 3.831169 4.914513 3.398168 4.299199 2.165732 9 C 2.504192 3.485208 2.861892 3.949604 2.487274 10 C 1.477837 2.194297 2.485143 3.463747 2.893450 11 C 2.460216 2.670713 3.678534 4.538183 4.223038 12 H 2.730802 2.486986 4.053582 4.726477 4.876604 13 H 3.465647 3.749693 4.591639 5.513087 4.921227 14 C 3.768180 4.666421 4.172453 5.250066 3.649954 15 H 4.228359 4.961336 4.873809 5.933819 4.567602 16 H 4.638129 5.607490 4.816864 5.873235 4.007921 17 S 2.305384 2.785162 2.754375 3.414199 3.068195 18 O 2.980307 3.108941 3.150317 3.364065 3.703481 19 O 2.871803 3.723699 2.935914 3.790554 2.530241 6 7 8 9 10 6 H 0.000000 7 C 2.159977 0.000000 8 H 2.516489 1.091541 0.000000 9 C 3.464860 1.488545 2.212040 0.000000 10 C 3.976852 2.514538 3.486962 1.487968 0.000000 11 C 5.302067 3.776640 4.662416 2.491365 1.341396 12 H 5.935868 4.648989 5.602239 3.489668 2.135070 13 H 5.986256 4.232075 4.955486 2.778969 2.137697 14 C 4.503169 2.458581 2.692865 1.339869 2.498273 15 H 5.479438 3.468005 3.771561 2.136355 2.789622 16 H 4.671710 2.721089 2.512385 2.135359 3.496014 17 S 3.842480 2.955385 3.641104 3.111460 2.759579 18 O 4.230252 4.020389 4.684291 4.408445 3.903195 19 O 3.216465 1.943408 2.318333 2.466939 2.882851 11 12 13 14 15 11 C 0.000000 12 H 1.079285 0.000000 13 H 1.079300 1.799092 0.000000 14 C 2.976659 4.055216 2.746947 0.000000 15 H 2.750131 3.775119 2.149374 1.081175 0.000000 16 H 4.056852 5.135687 3.775303 1.080832 1.803253 17 S 3.650178 4.030548 4.410760 4.222936 4.820340 18 O 4.746671 4.890505 5.622365 5.598461 6.210629 19 O 3.973467 4.670763 4.515240 3.416990 4.231371 16 17 18 19 16 H 0.000000 17 S 4.861478 0.000000 18 O 6.217886 1.429673 0.000000 19 O 3.790445 1.471499 2.614503 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204911 0.822106 1.131553 2 1 0 -0.622283 1.762791 1.495900 3 6 0 -0.571635 -0.375399 1.729934 4 1 0 -1.305519 -0.387167 2.538433 5 6 0 -0.121551 -1.598432 1.186341 6 1 0 -0.515354 -2.538735 1.559067 7 6 0 0.679475 -1.554001 0.053019 8 1 0 0.884144 -2.453402 -0.530632 9 6 0 1.559954 -0.376563 -0.179715 10 6 0 1.051933 0.913831 0.359586 11 6 0 1.676584 2.086569 0.175639 12 1 0 1.315287 3.021531 0.575847 13 1 0 2.597635 2.193864 -0.376667 14 6 0 2.730755 -0.514374 -0.816489 15 1 0 3.417772 0.302988 -0.986396 16 1 0 3.087133 -1.455405 -1.211016 17 16 0 -1.398032 0.371937 -0.789022 18 8 0 -2.759161 0.486342 -0.366879 19 8 0 -0.652580 -0.838828 -1.168044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587863 0.9422117 0.8590079 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7623360870 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\fht14\Labs\Year3\Transition States\Method3\ooksinatt1_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062952688E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.77D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17074 -1.10937 -1.07010 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54765 Alpha occ. eigenvalues -- -0.54386 -0.52821 -0.52118 -0.51493 -0.49411 Alpha occ. eigenvalues -- -0.47360 -0.45718 -0.44430 -0.43759 -0.42664 Alpha occ. eigenvalues -- -0.40589 -0.37554 -0.35054 -0.31413 Alpha virt. eigenvalues -- -0.03285 -0.01504 0.01496 0.02437 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16935 0.18463 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20751 0.20905 0.21114 0.21598 0.21941 Alpha virt. eigenvalues -- 0.22192 0.22624 0.23369 0.26995 0.28008 Alpha virt. eigenvalues -- 0.28577 0.29138 0.32244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.349706 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.828598 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.996836 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853450 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.353852 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827415 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.877068 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854866 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.008121 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.900550 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400796 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838673 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838107 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327580 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839669 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841810 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810184 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628620 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624099 Mulliken charges: 1 1 C -0.349706 2 H 0.171402 3 C 0.003164 4 H 0.146550 5 C -0.353852 6 H 0.172585 7 C 0.122932 8 H 0.145134 9 C -0.008121 10 C 0.099450 11 C -0.400796 12 H 0.161327 13 H 0.161893 14 C -0.327580 15 H 0.160331 16 H 0.158190 17 S 1.189816 18 O -0.628620 19 O -0.624099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178304 3 C 0.149715 5 C -0.181268 7 C 0.268066 9 C -0.008121 10 C 0.099450 11 C -0.077576 14 C -0.009058 17 S 1.189816 18 O -0.628620 19 O -0.624099 APT charges: 1 1 C -0.612469 2 H 0.185939 3 C 0.309594 4 H 0.163242 5 C -0.744608 6 H 0.217049 7 C 0.339249 8 H 0.145201 9 C -0.023563 10 C 0.219237 11 C -0.519355 12 H 0.218242 13 H 0.170384 14 C -0.397922 15 H 0.166713 16 H 0.215823 17 S 1.275813 18 O -0.761994 19 O -0.566604 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.426530 3 C 0.472836 5 C -0.527559 7 C 0.484451 9 C -0.023563 10 C 0.219237 11 C -0.130729 14 C -0.015387 17 S 1.275813 18 O -0.761994 19 O -0.566604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4720 Y= 0.3384 Z= 0.0799 Tot= 2.4963 N-N= 3.477623360870D+02 E-N=-6.237523276999D+02 KE=-3.449013651272D+01 Exact polarizability: 120.733 -11.404 119.332 -18.421 3.485 76.853 Approx polarizability: 95.242 -15.574 98.101 -20.911 3.371 65.974 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.6596 -0.8682 -0.5776 -0.1659 0.5379 0.7325 Low frequencies --- 1.5099 57.4104 91.8839 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2528356 41.3815666 34.4388502 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.6596 57.4104 91.8839 Red. masses -- 9.2020 3.7856 7.4136 Frc consts -- 1.1158 0.0074 0.0369 IR Inten -- 35.5114 0.1065 6.8343 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.01 0.32 -0.04 0.04 -0.03 0.03 0.11 -0.11 2 1 0.11 0.04 0.14 -0.07 0.05 -0.09 0.06 0.15 -0.15 3 6 0.00 0.08 0.01 -0.03 0.06 0.01 -0.06 0.15 -0.10 4 1 -0.19 -0.05 -0.16 -0.06 0.08 -0.02 -0.10 0.20 -0.13 5 6 0.07 -0.05 -0.04 0.02 0.04 0.08 -0.10 0.11 -0.06 6 1 -0.24 0.03 -0.12 0.06 0.05 0.14 -0.18 0.14 -0.07 7 6 0.35 -0.17 0.37 0.02 0.01 0.08 -0.03 0.05 -0.01 8 1 0.28 -0.10 0.24 0.05 -0.03 0.14 -0.07 0.03 0.00 9 6 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 -0.01 0.01 10 6 0.01 -0.02 0.02 0.02 0.01 0.06 0.10 0.02 -0.01 11 6 -0.01 -0.01 -0.02 0.14 -0.02 0.25 0.25 -0.04 0.13 12 1 0.01 -0.01 0.01 0.18 -0.04 0.32 0.32 -0.02 0.13 13 1 -0.05 0.00 -0.08 0.20 -0.03 0.35 0.33 -0.12 0.24 14 6 0.00 0.02 -0.02 -0.16 0.07 -0.27 0.06 -0.09 0.06 15 1 -0.08 0.05 -0.14 -0.22 0.09 -0.40 0.11 -0.13 0.07 16 1 0.04 0.02 0.03 -0.21 0.08 -0.34 0.01 -0.12 0.08 17 16 -0.09 -0.04 -0.11 0.02 -0.05 -0.04 -0.11 0.01 0.00 18 8 -0.02 0.04 -0.02 0.01 0.01 -0.08 -0.09 -0.41 0.20 19 8 -0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 0.16 -0.13 4 5 6 A A A Frequencies -- 145.8052 175.8214 222.9242 Red. masses -- 6.3125 10.7365 5.6725 Frc consts -- 0.0791 0.1956 0.1661 IR Inten -- 4.2269 6.3224 16.5288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 2 1 -0.07 0.01 -0.19 -0.16 0.02 -0.15 0.23 0.07 0.35 3 6 0.07 0.01 -0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 4 1 0.08 0.00 -0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 5 6 0.13 0.02 -0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 6 1 0.19 0.01 -0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 7 6 0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 8 1 0.06 0.05 -0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 9 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 10 6 0.04 0.03 -0.05 -0.06 0.03 0.00 0.04 0.09 0.09 11 6 0.15 0.01 0.17 -0.10 0.05 0.01 0.05 0.07 0.00 12 1 0.16 -0.01 0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 13 1 0.23 0.01 0.30 -0.08 0.08 0.06 -0.06 0.05 -0.19 14 6 0.19 0.03 0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 15 1 0.24 0.02 0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 16 1 0.26 0.03 0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 17 16 -0.14 -0.10 -0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 18 8 -0.09 0.22 0.04 0.34 0.12 0.55 0.06 -0.06 -0.05 19 8 -0.23 -0.17 0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 7 8 9 A A A Frequencies -- 261.7314 307.3191 329.2891 Red. masses -- 4.4665 12.7367 2.6951 Frc consts -- 0.1803 0.7087 0.1722 IR Inten -- 0.1915 57.5230 7.5520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 0.04 0.00 -0.02 2 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 0.05 0.00 -0.01 3 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 -0.02 0.01 -0.05 4 1 0.37 -0.01 0.33 -0.17 -0.04 -0.19 -0.07 0.02 -0.10 5 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 0.01 -0.04 6 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 -0.04 0.01 -0.08 7 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 0.04 0.04 0.01 8 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 0.06 0.03 0.01 9 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 0.06 0.03 -0.01 10 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 0.06 0.04 -0.01 11 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 -0.14 0.17 0.10 12 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 -0.37 0.05 0.19 13 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 -0.15 0.43 0.15 14 6 -0.04 -0.10 0.08 0.04 0.16 0.05 0.01 -0.24 -0.05 15 1 0.02 -0.15 0.10 -0.06 0.27 0.15 0.18 -0.42 -0.17 16 1 -0.05 -0.15 0.18 0.20 0.23 0.03 -0.22 -0.37 0.03 17 16 0.01 0.08 -0.14 0.18 0.30 -0.02 0.03 0.01 0.04 18 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 -0.03 -0.02 19 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 -0.06 -0.03 0.01 10 11 12 A A A Frequencies -- 340.0844 402.0431 429.1231 Red. masses -- 11.7483 2.5723 3.0360 Frc consts -- 0.8006 0.2450 0.3294 IR Inten -- 81.8732 0.1849 7.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 2 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 3 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 4 1 -0.17 -0.11 -0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 5 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 6 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 7 6 0.00 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 8 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 9 6 0.16 0.01 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 10 6 0.15 -0.03 0.21 -0.03 0.12 0.08 0.11 -0.04 0.19 11 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 12 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.08 -0.50 13 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 14 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 15 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 16 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 17 16 -0.18 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 18 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 19 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 13 14 15 A A A Frequencies -- 454.9056 492.4387 550.2053 Red. masses -- 2.7990 3.6323 3.5553 Frc consts -- 0.3413 0.5190 0.6341 IR Inten -- 7.3042 3.6347 2.4782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 2 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 3 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 4 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 5 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 6 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 7 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 8 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 9 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 10 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 11 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 12 1 0.07 0.15 -0.20 -0.16 0.05 0.11 -0.26 -0.01 -0.26 13 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 14 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 15 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 16 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 17 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 18 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 19 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 16 17 18 A A A Frequencies -- 599.2391 604.6297 721.5872 Red. masses -- 1.1495 1.4048 3.4748 Frc consts -- 0.2432 0.3026 1.0660 IR Inten -- 6.4844 4.0306 4.1062 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 0.02 -0.06 0.00 0.03 0.05 0.06 2 1 0.12 0.00 0.14 0.08 -0.06 0.08 0.23 0.03 0.33 3 6 -0.04 -0.01 -0.02 -0.04 -0.03 0.04 0.00 0.00 -0.07 4 1 -0.09 -0.02 -0.07 -0.01 0.02 0.06 -0.04 0.00 -0.10 5 6 0.03 0.00 0.02 -0.05 -0.03 0.03 0.03 -0.04 0.05 6 1 0.11 -0.02 0.07 -0.03 -0.05 -0.01 0.06 -0.04 0.08 7 6 -0.04 0.02 -0.03 0.01 0.03 0.06 -0.05 0.05 -0.01 8 1 -0.08 0.03 -0.06 0.10 -0.02 0.16 -0.25 0.17 -0.26 9 6 0.01 -0.01 0.00 -0.02 0.04 -0.09 0.16 -0.05 0.26 10 6 -0.02 0.00 -0.04 -0.02 0.02 -0.08 -0.18 0.03 -0.26 11 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 -0.03 0.03 12 1 -0.30 0.08 -0.45 -0.12 0.06 -0.24 0.21 -0.10 0.39 13 1 0.31 -0.08 0.51 0.21 -0.04 0.30 -0.04 -0.01 -0.02 14 6 0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 -0.04 15 1 -0.16 0.08 -0.30 0.32 -0.12 0.54 0.07 -0.03 0.03 16 1 0.18 -0.06 0.30 -0.22 0.11 -0.47 -0.21 0.08 -0.41 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 19 20 21 A A A Frequencies -- 783.7235 824.2726 840.9418 Red. masses -- 1.3371 5.2217 3.0405 Frc consts -- 0.4839 2.0903 1.2668 IR Inten -- 115.7287 0.1218 1.2012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 2 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 3 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 4 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 5 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 6 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 7 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 8 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 9 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 10 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 11 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 12 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 13 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 14 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 15 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 16 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 17 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.03 -0.07 -0.06 0.00 0.00 0.02 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 863.5171 920.1722 945.9399 Red. masses -- 2.6201 1.4090 1.5572 Frc consts -- 1.1511 0.7029 0.8210 IR Inten -- 4.6685 4.4364 7.6820 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 -0.03 0.04 0.03 2 1 -0.05 0.01 -0.17 0.47 -0.01 0.55 -0.16 0.01 -0.05 3 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.03 0.02 -0.02 -0.03 4 1 0.34 0.07 0.31 0.27 0.01 0.27 0.03 -0.10 -0.02 5 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 0.02 -0.02 -0.01 6 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 0.05 -0.09 -0.17 7 6 -0.01 0.04 0.01 0.03 0.00 0.02 -0.01 0.14 0.02 8 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 0.28 0.07 0.19 9 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 -0.01 -0.04 0.01 10 6 0.02 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 -0.01 11 6 0.00 -0.03 -0.01 0.01 0.02 0.01 0.02 -0.01 -0.02 12 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 -0.10 -0.08 0.06 13 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 0.02 0.15 0.02 14 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 -0.04 -0.13 -0.01 15 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 -0.44 0.33 0.29 16 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 0.48 0.20 -0.21 17 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 0.01 0.00 0.00 19 8 -0.11 0.18 0.10 -0.02 0.04 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 950.0958 981.8201 988.1026 Red. masses -- 1.5577 1.6248 1.5653 Frc consts -- 0.8284 0.9228 0.9004 IR Inten -- 3.4871 13.1891 44.3427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 2 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.20 0.00 -0.28 3 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 4 1 0.16 -0.15 0.19 -0.40 -0.10 -0.36 0.35 0.03 0.30 5 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 6 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 7 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 8 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 9 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 10 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 11 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 12 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 13 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 14 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 15 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 16 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 17 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 18 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 19 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 28 29 30 A A A Frequencies -- 1026.0015 1039.1624 1137.3300 Red. masses -- 1.3821 1.3604 1.5411 Frc consts -- 0.8572 0.8655 1.1745 IR Inten -- 50.2022 115.8776 13.2748 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 2 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 3 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 4 1 0.03 0.01 0.03 0.01 0.00 0.01 -0.10 0.14 0.06 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 6 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.06 -0.22 -0.16 7 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 8 1 0.03 0.00 0.01 -0.06 0.01 -0.03 0.48 0.25 -0.34 9 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 10 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 11 6 0.08 -0.02 0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 12 1 -0.33 0.11 -0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 13 1 -0.34 0.08 -0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 14 6 -0.02 0.01 -0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 15 1 0.10 -0.04 0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 16 1 0.09 -0.04 0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7145 1160.5749 1182.5770 Red. masses -- 1.4849 11.1854 1.0784 Frc consts -- 1.1504 8.8767 0.8886 IR Inten -- 40.9034 200.9789 2.6828 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 2 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 3 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 4 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 5 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 6 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 7 6 0.01 -0.07 -0.05 -0.09 0.00 -0.05 0.02 -0.01 -0.02 8 1 0.29 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 9 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 10 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 11 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 13 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 14 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 15 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 16 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 17 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 18 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 19 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5142 1305.5591 1328.9155 Red. masses -- 1.3882 1.3337 1.2450 Frc consts -- 1.2668 1.3394 1.2954 IR Inten -- 0.3019 15.3442 17.5345 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.04 0.00 2 1 0.47 0.33 -0.39 0.11 0.12 -0.10 0.12 0.05 -0.10 3 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.03 4 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 0.03 -0.01 -0.03 5 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 6 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 0.03 0.01 -0.03 7 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 8 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 0.10 0.11 -0.07 9 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.04 -0.07 0.01 10 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.04 11 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 12 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 0.32 0.18 -0.17 13 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 0.50 0.10 14 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 15 1 -0.07 0.06 0.05 -0.18 0.19 0.13 0.33 -0.35 -0.25 16 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 0.36 0.22 -0.14 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2594 1371.2633 1435.2619 Red. masses -- 1.3858 2.4111 4.2101 Frc consts -- 1.4754 2.6712 5.1098 IR Inten -- 5.1564 31.9964 6.5216 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.04 -0.03 0.06 0.01 0.19 0.13 -0.17 2 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 -0.26 -0.19 0.27 3 6 0.00 0.04 -0.01 -0.03 0.02 0.04 -0.13 0.12 0.16 4 1 0.02 -0.29 0.00 -0.03 0.03 0.03 -0.08 -0.44 0.14 5 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 -0.23 0.01 6 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 -0.24 0.04 0.32 7 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 0.16 0.13 -0.15 8 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 -0.19 -0.21 0.19 9 6 0.04 0.06 -0.01 0.02 0.22 0.04 -0.03 -0.13 -0.01 10 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 -0.11 0.06 0.07 11 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 -0.01 -0.03 0.00 12 1 0.32 0.15 -0.17 0.39 0.19 -0.20 0.01 0.00 -0.01 13 1 -0.03 0.45 0.10 -0.04 0.18 0.05 -0.03 0.12 0.04 14 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 -0.01 0.01 0.01 15 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 0.05 -0.08 -0.05 16 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.0216 1604.9031 1763.8505 Red. masses -- 10.2199 8.7243 9.9427 Frc consts -- 13.5486 13.2397 18.2254 IR Inten -- 258.7376 48.8387 7.7552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.29 0.03 0.18 0.34 -0.19 -0.05 -0.02 0.04 2 1 0.02 -0.20 0.17 -0.12 0.08 0.08 0.09 0.08 -0.06 3 6 -0.04 0.52 0.01 -0.11 -0.39 0.17 -0.01 -0.02 0.00 4 1 0.06 0.09 0.05 -0.12 0.30 0.09 0.00 0.01 0.03 5 6 0.29 -0.28 -0.39 0.23 0.04 -0.31 -0.02 0.01 0.02 6 1 0.10 0.01 0.01 -0.09 0.28 0.18 0.00 -0.01 0.01 7 6 -0.28 0.02 0.22 -0.26 -0.06 0.29 0.00 -0.02 0.00 8 1 -0.12 0.01 0.23 0.04 0.18 0.02 0.06 0.00 -0.04 9 6 0.03 0.01 0.00 -0.01 0.04 0.01 0.26 -0.10 -0.16 10 6 0.00 0.04 0.03 -0.03 0.03 0.02 0.27 0.57 -0.07 11 6 0.02 -0.01 -0.02 -0.04 -0.06 0.01 -0.23 -0.43 0.06 12 1 -0.02 -0.03 0.03 0.03 -0.02 -0.02 0.08 -0.23 -0.09 13 1 0.01 0.05 -0.02 -0.05 0.03 0.03 -0.22 -0.01 0.13 14 6 0.03 0.00 -0.02 0.06 0.00 -0.03 -0.21 0.03 0.11 15 1 -0.02 0.04 0.02 0.02 0.05 0.02 -0.07 -0.10 0.02 16 1 0.00 -0.02 0.01 0.00 -0.03 -0.01 -0.07 0.09 0.05 17 16 -0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.08 -0.08 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2052 2723.4183 2729.5762 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0622 4.7830 4.8046 IR Inten -- 7.0035 37.1324 41.5571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 2 1 -0.05 0.00 0.03 -0.01 0.02 0.01 0.06 -0.14 -0.05 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.05 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 7 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 -0.01 0.00 9 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.12 0.21 -0.04 -0.01 0.00 0.00 0.06 -0.04 -0.05 12 1 -0.08 0.09 0.07 0.02 -0.06 -0.02 -0.19 0.60 0.23 13 1 0.11 0.01 -0.07 0.06 0.01 -0.04 -0.61 -0.12 0.35 14 6 -0.44 0.05 0.24 0.02 0.08 0.01 0.00 0.01 0.00 15 1 -0.16 -0.22 0.04 -0.48 -0.51 0.13 -0.05 -0.05 0.01 16 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 0.03 -0.06 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1558 2739.2831 2750.0824 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.6119 34.7899 135.0718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 2 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 3 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 4 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 5 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 7 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 12 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 13 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.09 0.10 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 16 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2582 2780.2992 2790.1376 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8554 4.8043 4.8355 IR Inten -- 205.5052 217.5051 151.8433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.13 0.00 -0.15 -0.01 0.00 0.01 -0.03 0.00 0.03 5 6 -0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 6 1 0.34 0.82 -0.33 -0.04 -0.09 0.04 -0.02 -0.06 0.02 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.12 0.08 0.01 -0.04 -0.02 0.01 -0.03 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 0.01 12 1 -0.01 0.02 0.01 0.10 -0.26 -0.11 -0.22 0.58 0.25 13 1 0.03 0.00 -0.02 -0.23 -0.03 0.14 0.53 0.06 -0.32 14 6 -0.01 0.00 0.00 -0.05 0.01 0.03 -0.02 0.00 0.01 15 1 0.06 0.08 -0.02 0.39 0.46 -0.10 0.17 0.20 -0.04 16 1 0.03 -0.09 -0.04 0.22 -0.58 -0.24 0.10 -0.25 -0.11 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.786141915.430752100.95998 X 0.99861 0.02360 -0.04719 Y -0.02258 0.99950 0.02197 Z 0.04769 -0.02087 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55879 0.94221 0.85901 1 imaginary frequencies ignored. Zero-point vibrational energy 344897.5 (Joules/Mol) 82.43247 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.60 132.20 209.78 252.97 320.74 (Kelvin) 376.57 442.16 473.77 489.31 578.45 617.41 654.51 708.51 791.62 862.17 869.93 1038.20 1127.60 1185.94 1209.93 1242.41 1323.92 1360.99 1366.97 1412.62 1421.66 1476.19 1495.12 1636.36 1649.86 1669.81 1701.46 1790.58 1878.41 1912.01 1934.09 1972.94 2065.02 2158.19 2309.09 2537.78 2544.05 3918.39 3927.25 3936.71 3941.21 3956.75 3984.34 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.777 27.532 Vibration 1 0.596 1.975 4.544 Vibration 2 0.602 1.955 3.620 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103243D-43 -43.986138 -101.281827 Total V=0 0.273659D+17 16.437209 37.848073 Vib (Bot) 0.156079D-57 -57.806655 -133.104743 Vib (Bot) 1 0.359802D+01 0.556063 1.280382 Vib (Bot) 2 0.223692D+01 0.349651 0.805100 Vib (Bot) 3 0.139235D+01 0.143747 0.330989 Vib (Bot) 4 0.114399D+01 0.058421 0.134519 Vib (Bot) 5 0.886220D+00 -0.052458 -0.120790 Vib (Bot) 6 0.741470D+00 -0.129907 -0.299121 Vib (Bot) 7 0.616252D+00 -0.210241 -0.484099 Vib (Bot) 8 0.567671D+00 -0.245903 -0.566213 Vib (Bot) 9 0.545968D+00 -0.262833 -0.605195 Vib (Bot) 10 0.442663D+00 -0.353927 -0.814947 Vib (Bot) 11 0.406312D+00 -0.391140 -0.900634 Vib (Bot) 12 0.375469D+00 -0.425426 -0.979580 Vib (Bot) 13 0.335987D+00 -0.473678 -1.090684 Vib (Bot) 14 0.285169D+00 -0.544897 -1.254672 Vib (Bot) 15 0.249377D+00 -0.603143 -1.388788 Vib (Bot) 16 0.245784D+00 -0.609446 -1.403302 Vib (V=0) 0.413706D+03 2.616692 6.025157 Vib (V=0) 1 0.413259D+01 0.616222 1.418904 Vib (V=0) 2 0.279212D+01 0.445934 1.026801 Vib (V=0) 3 0.197940D+01 0.296534 0.682794 Vib (V=0) 4 0.174848D+01 0.242661 0.558747 Vib (V=0) 5 0.151754D+01 0.181140 0.417090 Vib (V=0) 6 0.139430D+01 0.144357 0.332394 Vib (V=0) 7 0.129358D+01 0.111793 0.257412 Vib (V=0) 8 0.125647D+01 0.099153 0.228308 Vib (V=0) 9 0.124032D+01 0.093535 0.215373 Vib (V=0) 10 0.116780D+01 0.067367 0.155117 Vib (V=0) 11 0.114427D+01 0.058530 0.134771 Vib (V=0) 12 0.112528D+01 0.051261 0.118033 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031653 0.072884 Vib (V=0) 15 0.105874D+01 0.024789 0.057078 Vib (V=0) 16 0.105714D+01 0.024134 0.055571 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772685D+06 5.888003 13.557627 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011575 -0.000014897 0.000014517 2 1 -0.000004830 0.000002559 0.000010610 3 6 -0.000019180 0.000005065 -0.000008546 4 1 -0.000000431 -0.000000278 -0.000000953 5 6 0.000005685 0.000014811 -0.000002237 6 1 -0.000000499 0.000000517 -0.000000323 7 6 0.000005368 0.000000477 0.000011687 8 1 0.000005500 0.000002532 -0.000003375 9 6 -0.000001167 0.000000390 -0.000000713 10 6 -0.000011782 0.000002774 0.000003606 11 6 0.000000733 0.000001981 0.000000787 12 1 0.000000105 0.000000172 -0.000000211 13 1 -0.000000360 0.000000132 -0.000000013 14 6 -0.000001729 -0.000000819 -0.000000819 15 1 -0.000000161 -0.000000158 -0.000000285 16 1 -0.000000161 0.000000094 0.000000168 17 16 0.000005259 -0.000017789 -0.000022169 18 8 0.000002625 0.000000356 -0.000001965 19 8 0.000003449 0.000002080 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022169 RMS 0.000006859 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025833 RMS 0.000004454 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03956 0.00197 0.00542 0.01030 0.01101 Eigenvalues --- 0.01471 0.01598 0.01781 0.01879 0.01949 Eigenvalues --- 0.02258 0.02423 0.02629 0.03171 0.04168 Eigenvalues --- 0.04362 0.04446 0.04894 0.05909 0.06552 Eigenvalues --- 0.06903 0.07358 0.08521 0.08583 0.09901 Eigenvalues --- 0.10373 0.10654 0.10714 0.10789 0.12765 Eigenvalues --- 0.14660 0.15050 0.16892 0.25871 0.26171 Eigenvalues --- 0.26761 0.26843 0.26967 0.27635 0.27935 Eigenvalues --- 0.28062 0.32375 0.34328 0.35816 0.38358 Eigenvalues --- 0.44620 0.50380 0.51258 0.58654 0.75687 Eigenvalues --- 0.76550 Eigenvectors required to have negative eigenvalues: R11 R4 R20 D24 D29 1 -0.73385 -0.45118 0.15671 0.14903 -0.14614 D27 D4 D9 R8 R6 1 0.13782 -0.12789 0.11943 0.11733 -0.11721 Angle between quadratic step and forces= 55.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014835 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R2 2.62295 0.00002 0.00000 0.00004 0.00004 2.62300 R3 2.79271 -0.00001 0.00000 -0.00001 -0.00001 2.79270 R4 4.35654 -0.00003 0.00000 -0.00062 -0.00062 4.35592 R5 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06352 R6 2.66838 0.00001 0.00000 0.00005 0.00005 2.66843 R7 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R8 2.62396 0.00001 0.00000 -0.00002 -0.00002 2.62393 R9 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R10 2.81294 0.00000 0.00000 -0.00003 -0.00003 2.81291 R11 3.67251 0.00000 0.00000 0.00054 0.00054 3.67305 R12 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81185 R13 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R14 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R19 2.70169 0.00000 0.00000 0.00002 0.00002 2.70171 R20 2.78073 0.00001 0.00000 0.00000 0.00000 2.78073 A1 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A2 2.03308 0.00000 0.00000 0.00002 0.00002 2.03309 A3 1.82185 -0.00001 0.00000 -0.00024 -0.00024 1.82161 A4 2.09837 0.00000 0.00000 0.00000 0.00000 2.09838 A5 1.62477 0.00000 0.00000 0.00009 0.00009 1.62485 A6 1.58789 0.00000 0.00000 0.00007 0.00007 1.58796 A7 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A8 2.09103 0.00000 0.00000 -0.00002 -0.00002 2.09101 A9 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A10 2.09728 0.00000 0.00000 -0.00003 -0.00003 2.09725 A11 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 A12 2.11448 0.00000 0.00000 0.00001 0.00001 2.11449 A13 2.11557 0.00000 0.00000 -0.00001 -0.00001 2.11557 A14 2.08766 0.00000 0.00000 0.00005 0.00005 2.08770 A15 1.70035 0.00000 0.00000 -0.00010 -0.00010 1.70025 A16 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A17 1.66673 0.00001 0.00000 0.00018 0.00018 1.66690 A18 1.58690 -0.00001 0.00000 -0.00018 -0.00018 1.58672 A19 2.01236 0.00000 0.00000 0.00002 0.00002 2.01237 A20 2.10576 0.00000 0.00000 0.00000 0.00000 2.10577 A21 2.16492 0.00000 0.00000 -0.00002 -0.00002 2.16491 A22 2.01071 0.00000 0.00000 0.00001 0.00001 2.01072 A23 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A24 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A29 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A30 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A31 1.80402 0.00000 0.00000 -0.00003 -0.00003 1.80399 A32 1.68411 0.00000 0.00000 0.00005 0.00005 1.68416 A33 2.24491 0.00000 0.00000 -0.00005 -0.00005 2.24486 A34 2.08081 0.00000 0.00000 -0.00004 -0.00004 2.08077 D1 0.04177 0.00000 0.00000 -0.00007 -0.00007 0.04170 D2 3.04731 0.00000 0.00000 -0.00004 -0.00004 3.04726 D3 2.80837 0.00000 0.00000 0.00002 0.00002 2.80839 D4 -0.46928 0.00000 0.00000 0.00004 0.00004 -0.46924 D5 -1.85271 0.00000 0.00000 0.00016 0.00016 -1.85255 D6 1.15283 0.00000 0.00000 0.00018 0.00018 1.15301 D7 -3.09156 0.00000 0.00000 0.00016 0.00016 -3.09140 D8 0.05497 0.00000 0.00000 0.00018 0.00018 0.05515 D9 0.41267 0.00000 0.00000 0.00008 0.00008 0.41275 D10 -2.72398 0.00000 0.00000 0.00009 0.00009 -2.72388 D11 -1.23059 0.00000 0.00000 -0.00007 -0.00007 -1.23066 D12 1.91595 0.00000 0.00000 -0.00005 -0.00005 1.91589 D13 -0.89584 0.00000 0.00000 -0.00004 -0.00004 -0.89588 D14 3.07864 0.00000 0.00000 -0.00001 -0.00001 3.07863 D15 1.23268 0.00000 0.00000 -0.00006 -0.00006 1.23262 D16 -1.07603 0.00000 0.00000 -0.00002 -0.00002 -1.07605 D17 -2.95013 0.00000 0.00000 -0.00005 -0.00005 -2.95018 D18 1.02435 0.00000 0.00000 -0.00001 -0.00001 1.02434 D19 -2.98919 0.00000 0.00000 0.00000 0.00000 -2.98920 D20 -0.00402 0.00000 0.00000 -0.00003 -0.00003 -0.00406 D21 0.01780 0.00000 0.00000 0.00002 0.00002 0.01782 D22 3.00297 0.00000 0.00000 -0.00001 -0.00001 3.00296 D23 -2.91557 0.00000 0.00000 0.00004 0.00004 -2.91553 D24 0.51197 0.00000 0.00000 -0.00008 -0.00008 0.51189 D25 -1.15169 0.00001 0.00000 0.00018 0.00018 -1.15151 D26 0.06798 0.00000 0.00000 0.00000 0.00000 0.06798 D27 -2.78766 0.00000 0.00000 -0.00012 -0.00012 -2.78777 D28 1.83186 0.00001 0.00000 0.00015 0.00015 1.83201 D29 -0.53488 0.00000 0.00000 0.00019 0.00019 -0.53469 D30 2.58945 0.00000 0.00000 0.00021 0.00021 2.58967 D31 2.88141 0.00000 0.00000 0.00007 0.00007 2.88149 D32 -0.27744 0.00000 0.00000 0.00010 0.00010 -0.27734 D33 1.19436 0.00000 0.00000 -0.00003 -0.00003 1.19433 D34 -1.96450 0.00000 0.00000 -0.00001 -0.00001 -1.96450 D35 0.89814 0.00000 0.00000 0.00000 0.00000 0.89814 D36 3.03647 0.00000 0.00000 0.00001 0.00001 3.03648 D37 -1.19683 0.00000 0.00000 -0.00001 -0.00001 -1.19683 D38 0.07327 0.00000 0.00000 -0.00018 -0.00018 0.07309 D39 -3.07337 0.00000 0.00000 -0.00020 -0.00020 -3.07357 D40 -3.05040 0.00000 0.00000 -0.00021 -0.00021 -3.05061 D41 0.08614 0.00000 0.00000 -0.00022 -0.00022 0.08592 D42 -3.11137 0.00000 0.00000 -0.00002 -0.00002 -3.11138 D43 0.02710 0.00000 0.00000 -0.00001 -0.00001 0.02709 D44 0.01140 0.00000 0.00000 0.00001 0.00001 0.01140 D45 -3.13332 0.00000 0.00000 0.00002 0.00002 -3.13331 D46 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D47 3.13571 0.00000 0.00000 0.00000 0.00000 3.13571 D48 -3.12884 0.00000 0.00000 0.00002 0.00002 -3.12882 D49 -0.00053 0.00000 0.00000 0.00002 0.00002 -0.00051 D50 0.11408 0.00000 0.00000 -0.00001 -0.00001 0.11408 D51 -1.85588 0.00000 0.00000 0.00001 0.00001 -1.85587 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000525 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-1.476989D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(1,3) 1.388 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4778 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3054 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,5) 1.412 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0854 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3885 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0915 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4885 -DE/DX = 0.0 ! ! R11 R(7,19) 1.9434 -DE/DX = 0.0 ! ! R12 R(9,10) 1.488 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3399 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3414 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0812 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9016 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.4868 -DE/DX = 0.0 ! ! A3 A(2,1,17) 104.3845 -DE/DX = 0.0 ! ! A4 A(3,1,10) 120.228 -DE/DX = 0.0 ! ! A5 A(3,1,17) 93.0922 -DE/DX = 0.0 ! ! A6 A(10,1,17) 90.9795 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.4017 -DE/DX = 0.0 ! ! A8 A(1,3,5) 119.8075 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.3353 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.1651 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.0585 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.1506 -DE/DX = 0.0 ! ! A13 A(5,7,8) 121.2134 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.6139 -DE/DX = 0.0 ! ! A15 A(5,7,19) 97.4229 -DE/DX = 0.0 ! ! A16 A(8,7,9) 117.21 -DE/DX = 0.0 ! ! A17 A(8,7,19) 95.4964 -DE/DX = 0.0 ! ! A18 A(9,7,19) 90.9229 -DE/DX = 0.0 ! ! A19 A(7,9,10) 115.2996 -DE/DX = 0.0 ! ! A20 A(7,9,14) 120.6514 -DE/DX = 0.0 ! ! A21 A(10,9,14) 124.041 -DE/DX = 0.0 ! ! A22 A(1,10,9) 115.2054 -DE/DX = 0.0 ! ! A23 A(1,10,11) 121.462 -DE/DX = 0.0 ! ! A24 A(9,10,11) 123.332 -DE/DX = 0.0 ! ! A25 A(10,11,12) 123.4098 -DE/DX = 0.0 ! ! A26 A(10,11,13) 123.675 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.9115 -DE/DX = 0.0 ! ! A28 A(9,14,15) 123.5169 -DE/DX = 0.0 ! ! A29 A(9,14,16) 123.4458 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.0371 -DE/DX = 0.0 ! ! A31 A(1,17,18) 103.3626 -DE/DX = 0.0 ! ! A32 A(1,17,19) 96.4923 -DE/DX = 0.0 ! ! A33 A(18,17,19) 128.6237 -DE/DX = 0.0 ! ! A34 A(7,19,17) 119.2215 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 2.3931 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 174.5978 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 160.9076 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -26.8878 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) -106.1525 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) 66.0521 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -177.1335 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 3.1498 -DE/DX = 0.0 ! ! D9 D(3,1,10,9) 23.6443 -DE/DX = 0.0 ! ! D10 D(3,1,10,11) -156.0724 -DE/DX = 0.0 ! ! D11 D(17,1,10,9) -70.5076 -DE/DX = 0.0 ! ! D12 D(17,1,10,11) 109.7757 -DE/DX = 0.0 ! ! D13 D(2,1,17,18) -51.3277 -DE/DX = 0.0 ! ! D14 D(2,1,17,19) 176.393 -DE/DX = 0.0 ! ! D15 D(3,1,17,18) 70.6272 -DE/DX = 0.0 ! ! D16 D(3,1,17,19) -61.6522 -DE/DX = 0.0 ! ! D17 D(10,1,17,18) -169.0299 -DE/DX = 0.0 ! ! D18 D(10,1,17,19) 58.6907 -DE/DX = 0.0 ! ! D19 D(1,3,5,6) -171.2682 -DE/DX = 0.0 ! ! D20 D(1,3,5,7) -0.2306 -DE/DX = 0.0 ! ! D21 D(4,3,5,6) 1.0198 -DE/DX = 0.0 ! ! D22 D(4,3,5,7) 172.0574 -DE/DX = 0.0 ! ! D23 D(3,5,7,8) -167.0499 -DE/DX = 0.0 ! ! D24 D(3,5,7,9) 29.334 -DE/DX = 0.0 ! ! D25 D(3,5,7,19) -65.9871 -DE/DX = 0.0 ! ! D26 D(6,5,7,8) 3.8952 -DE/DX = 0.0 ! ! D27 D(6,5,7,9) -159.721 -DE/DX = 0.0 ! ! D28 D(6,5,7,19) 104.958 -DE/DX = 0.0 ! ! D29 D(5,7,9,10) -30.6464 -DE/DX = 0.0 ! ! D30 D(5,7,9,14) 148.3647 -DE/DX = 0.0 ! ! D31 D(8,7,9,10) 165.0927 -DE/DX = 0.0 ! ! D32 D(8,7,9,14) -15.8962 -DE/DX = 0.0 ! ! D33 D(19,7,9,10) 68.4316 -DE/DX = 0.0 ! ! D34 D(19,7,9,14) -112.5573 -DE/DX = 0.0 ! ! D35 D(5,7,19,17) 51.4594 -DE/DX = 0.0 ! ! D36 D(8,7,19,17) 173.9769 -DE/DX = 0.0 ! ! D37 D(9,7,19,17) -68.5731 -DE/DX = 0.0 ! ! D38 D(7,9,10,1) 4.1981 -DE/DX = 0.0 ! ! D39 D(7,9,10,11) -176.0911 -DE/DX = 0.0 ! ! D40 D(14,9,10,1) -174.7752 -DE/DX = 0.0 ! ! D41 D(14,9,10,11) 4.9356 -DE/DX = 0.0 ! ! D42 D(7,9,14,15) -178.2681 -DE/DX = 0.0 ! ! D43 D(7,9,14,16) 1.5527 -DE/DX = 0.0 ! ! D44 D(10,9,14,15) 0.653 -DE/DX = 0.0 ! ! D45 D(10,9,14,16) -179.5262 -DE/DX = 0.0 ! ! D46 D(1,10,11,12) 0.424 -DE/DX = 0.0 ! ! D47 D(1,10,11,13) 179.6627 -DE/DX = 0.0 ! ! D48 D(9,10,11,12) -179.2692 -DE/DX = 0.0 ! ! D49 D(9,10,11,13) -0.0306 -DE/DX = 0.0 ! ! D50 D(1,17,19,7) 6.5365 -DE/DX = 0.0 ! ! 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00507,0.00000855,0.00000043,0.00000028,0.00000095,-0.00000569,-0.00001 481,0.00000224,0.00000050,-0.00000052,0.00000032,-0.00000537,-0.000000 48,-0.00001169,-0.00000550,-0.00000253,0.00000338,0.00000117,-0.000000 39,0.00000071,0.00001178,-0.00000277,-0.00000361,-0.00000073,-0.000001 98,-0.00000079,-0.00000011,-0.00000017,0.00000021,0.00000036,-0.000000 13,0.00000001,0.00000173,0.00000082,0.00000082,0.00000016,0.00000016,0 .00000028,0.00000016,-0.00000009,-0.00000017,-0.00000526,0.00001779,0. 00002217,-0.00000262,-0.00000036,0.00000196,-0.00000345,-0.00000208,-0 .00000023|||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 22:34:50 2018.