Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3268. 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 13-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\chelo_produ ctopt.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=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; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- chelo_productopt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.94603 -1.40906 -0.17542 H -1.9514 -2.49747 -0.17547 C -3.15285 -0.69791 -0.24327 H -4.09495 -1.24252 -0.29536 C -3.15286 0.69785 -0.24324 H -4.09498 1.24244 -0.29531 C -1.94606 1.40902 -0.17536 H -1.95146 2.49743 -0.17537 C -0.7432 0.70964 -0.10535 C -0.74319 -0.70965 -0.10538 C 0.60044 -1.3489 -0.01586 H 0.81706 -1.96992 -0.90999 H 0.65724 -2.06462 0.83047 C 0.60041 1.34892 -0.0158 H 0.65719 2.0646 0.83056 H 0.81702 1.96997 -0.90991 S 1.74744 0.00002 0.16292 O 2.28091 -0.00001 1.50727 O 2.66732 0.00005 -0.95358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4024 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.3932 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0894 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3958 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0894 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4024 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0884 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3932 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4193 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.4906 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4906 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.11 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1098 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.7797 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1098 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.11 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.7797 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4463 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4466 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1876 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.417 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 119.3953 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.5365 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.4708 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.9926 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.9927 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.4709 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 119.5364 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 120.1876 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 119.3953 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 120.417 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 120.1338 calculate D2E/DX2 analytically ! ! A14 A(7,9,14) 124.4694 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 115.3949 calculate D2E/DX2 analytically ! ! A16 A(1,10,9) 120.1337 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 124.4694 calculate D2E/DX2 analytically ! ! A18 A(9,10,11) 115.395 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 111.5595 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 111.6221 calculate D2E/DX2 analytically ! ! A21 A(10,11,17) 105.1846 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 104.0928 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 112.2844 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 112.2846 calculate D2E/DX2 analytically ! ! A25 A(9,14,15) 111.6221 calculate D2E/DX2 analytically ! ! A26 A(9,14,16) 111.5595 calculate D2E/DX2 analytically ! ! A27 A(9,14,17) 105.1846 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 104.0929 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 112.2847 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 112.2844 calculate D2E/DX2 analytically ! ! A31 A(11,17,14) 98.5697 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 109.3346 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 109.4094 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 109.3347 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 109.4094 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 118.8707 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0376 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.9834 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -179.8333 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 0.1124 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,9) -179.9827 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) -0.5094 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) -0.112 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,11) 179.3613 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -179.9455 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 179.9455 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -179.9833 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) -0.1124 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) -0.0376 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) 179.8333 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,10) 0.112 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,14) -179.3613 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) 179.9827 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,14) 0.5093 calculate D2E/DX2 analytically ! ! D21 D(7,9,10,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(7,9,10,11) -179.5193 calculate D2E/DX2 analytically ! ! D23 D(14,9,10,1) 179.5193 calculate D2E/DX2 analytically ! ! D24 D(14,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D25 D(7,9,14,15) 54.0661 calculate D2E/DX2 analytically ! ! D26 D(7,9,14,16) -61.9256 calculate D2E/DX2 analytically ! ! D27 D(7,9,14,17) 176.0881 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) -125.4297 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) 118.5787 calculate D2E/DX2 analytically ! ! D30 D(10,9,14,17) -3.4076 calculate D2E/DX2 analytically ! ! D31 D(1,10,11,12) 61.9255 calculate D2E/DX2 analytically ! ! D32 D(1,10,11,13) -54.0661 calculate D2E/DX2 analytically ! ! D33 D(1,10,11,17) -176.0881 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,12) -118.5788 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,13) 125.4296 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,17) 3.4076 calculate D2E/DX2 analytically ! ! D37 D(10,11,17,14) -4.7217 calculate D2E/DX2 analytically ! ! D38 D(10,11,17,18) 109.3394 calculate D2E/DX2 analytically ! ! D39 D(10,11,17,19) -118.8897 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,14) 116.7932 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) -129.1457 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) 2.6252 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,14) -126.3132 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,18) -12.2521 calculate D2E/DX2 analytically ! ! D45 D(13,11,17,19) 119.5188 calculate D2E/DX2 analytically ! ! D46 D(9,14,17,11) 4.7218 calculate D2E/DX2 analytically ! ! D47 D(9,14,17,18) -109.3393 calculate D2E/DX2 analytically ! ! D48 D(9,14,17,19) 118.8898 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) 126.3132 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) 12.2521 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -119.5188 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,11) -116.7931 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) 129.1458 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) -2.6251 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946027 -1.409061 -0.175419 2 1 0 -1.951402 -2.497470 -0.175471 3 6 0 -3.152846 -0.697913 -0.243267 4 1 0 -4.094953 -1.242521 -0.295357 5 6 0 -3.152862 0.697849 -0.243238 6 1 0 -4.094982 1.242438 -0.295305 7 6 0 -1.946060 1.409023 -0.175360 8 1 0 -1.951460 2.497432 -0.175366 9 6 0 -0.743203 0.709639 -0.105350 10 6 0 -0.743186 -0.709652 -0.105380 11 6 0 0.600436 -1.348903 -0.015857 12 1 0 0.817062 -1.969915 -0.909989 13 1 0 0.657236 -2.064617 0.830473 14 6 0 0.600405 1.348918 -0.015801 15 1 0 0.657188 2.064598 0.830558 16 1 0 0.817016 1.969971 -0.909908 17 16 0 1.747443 0.000017 0.162920 18 8 0 2.280910 -0.000005 1.507266 19 8 0 2.667323 0.000051 -0.953580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088422 0.000000 3 C 1.402408 2.164825 0.000000 4 H 2.158704 2.486781 1.089439 0.000000 5 C 2.429016 3.414405 1.395762 2.157612 0.000000 6 H 3.415088 4.312332 2.157612 2.484959 1.089439 7 C 2.818084 3.906497 2.429017 3.415088 1.402408 8 H 3.906497 4.994902 3.414406 4.312332 2.164826 9 C 2.437332 3.427858 2.794030 3.883460 2.413630 10 C 1.393164 2.158933 2.413630 3.399174 2.794030 11 C 2.552166 2.802956 3.816101 4.704903 4.281138 12 H 2.913556 2.912426 4.221691 5.003475 4.829267 13 H 2.866801 2.829183 4.187782 4.952437 4.827103 14 C 3.757159 4.618649 4.281139 5.370297 3.816102 15 H 4.455898 5.350636 4.827103 5.898098 4.187782 16 H 4.426256 5.306747 4.829267 5.901289 4.221691 17 S 3.967580 4.475869 4.966380 5.990618 4.966379 18 O 4.762758 5.194362 5.751273 6.741285 5.751273 19 O 4.886116 5.308077 5.904749 6.906925 5.904749 6 7 8 9 10 6 H 0.000000 7 C 2.158704 0.000000 8 H 2.486781 1.088422 0.000000 9 C 3.399173 1.393163 2.158933 0.000000 10 C 3.883460 2.437332 3.427858 1.419291 0.000000 11 C 5.370297 3.757158 4.618648 2.459872 1.490629 12 H 5.901290 4.426256 5.306748 3.203417 2.161026 13 H 5.898098 4.455898 5.350635 3.245534 2.161697 14 C 4.704904 2.552167 2.802956 1.490630 2.459872 15 H 4.952437 2.866801 2.829182 2.161697 3.245534 16 H 5.003475 2.913557 2.912426 2.161026 3.203416 17 S 5.990618 3.967581 4.475869 2.603622 2.603622 18 O 6.741285 4.762758 5.194362 3.499912 3.499912 19 O 6.906926 4.886116 5.308077 3.585345 3.585344 11 12 13 14 15 11 C 0.000000 12 H 1.109980 0.000000 13 H 1.109841 1.750349 0.000000 14 C 2.697821 3.444004 3.517333 0.000000 15 H 3.517333 4.396858 4.129215 1.109840 0.000000 16 H 3.444003 3.939886 4.396858 1.109979 1.750349 17 S 1.779655 2.428451 2.428352 1.779655 2.428352 18 O 2.638830 3.444781 2.712377 2.638830 2.712378 19 O 2.640270 2.702986 3.389122 2.640269 3.389122 16 17 18 19 16 H 0.000000 17 S 2.428451 0.000000 18 O 3.444782 1.446324 0.000000 19 O 2.702985 1.446635 2.490999 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054310 1.901680 -1.409042 2 1 0 0.054013 1.907060 -2.497451 3 6 0 0.049057 3.110386 -0.697881 4 1 0 0.044059 4.053924 -1.242479 5 6 0 0.049057 3.110386 0.697881 6 1 0 0.044059 4.053924 1.242479 7 6 0 0.054310 1.901680 1.409042 8 1 0 0.054013 1.907060 2.497451 9 6 0 0.057164 0.696798 0.709646 10 6 0 0.057164 0.696798 -0.709646 11 6 0 0.049057 -0.649772 -1.348910 12 1 0 0.954641 -0.811916 -1.969943 13 1 0 -0.792303 -0.757649 -2.064607 14 6 0 0.049057 -0.649772 1.348910 15 1 0 -0.792303 -0.757649 2.064607 16 1 0 0.954641 -0.811916 1.969943 17 16 0 -0.059990 -1.805506 0.000000 18 8 0 -1.369609 -2.419306 0.000000 19 8 0 1.110103 -2.656174 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268106 0.6763986 0.6005415 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9834344196 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=1.15D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101546110578 A.U. after 19 cycles NFock= 18 Conv=0.88D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881826. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. LinEq1: Iter= 0 NonCon= 33 RMS=1.42D-02 Max=1.34D-01 NDo= 33 AX will form 36 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=3.11D-03 Max=4.50D-02 NDo= 36 LinEq1: Iter= 2 NonCon= 33 RMS=7.75D-04 Max=1.08D-02 NDo= 36 LinEq1: Iter= 3 NonCon= 33 RMS=1.51D-04 Max=1.16D-03 NDo= 36 LinEq1: Iter= 4 NonCon= 33 RMS=3.36D-05 Max=2.97D-04 NDo= 36 LinEq1: Iter= 5 NonCon= 33 RMS=5.80D-06 Max=8.12D-05 NDo= 36 LinEq1: Iter= 6 NonCon= 33 RMS=1.78D-06 Max=2.26D-05 NDo= 36 LinEq1: Iter= 7 NonCon= 31 RMS=3.88D-07 Max=4.27D-06 NDo= 36 LinEq1: Iter= 8 NonCon= 18 RMS=6.30D-08 Max=6.76D-07 NDo= 36 LinEq1: Iter= 9 NonCon= 5 RMS=1.10D-08 Max=1.11D-07 NDo= 36 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 36 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59740 -0.59364 -0.55613 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52422 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43303 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169533 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.842482 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137210 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848856 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 4.169533 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842482 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.957100 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.957100 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.796860 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772910 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 0.773120 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796860 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.773120 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772910 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555890 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.922961 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 6.925007 Mulliken charges: 1 1 C -0.169533 2 H 0.157518 3 C -0.137210 4 H 0.151144 5 C -0.137210 6 H 0.151144 7 C -0.169533 8 H 0.157518 9 C 0.042900 10 C 0.042900 11 C -0.796860 12 H 0.227090 13 H 0.226880 14 C -0.796860 15 H 0.226880 16 H 0.227090 17 S 2.444110 18 O -0.922961 19 O -0.925007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012016 3 C 0.013934 5 C 0.013934 7 C -0.012016 9 C 0.042900 10 C 0.042900 11 C -0.342890 14 C -0.342890 17 S 2.444110 18 O -0.922961 19 O -0.925007 APT charges: 1 1 C -0.169533 2 H 0.157518 3 C -0.137210 4 H 0.151144 5 C -0.137210 6 H 0.151144 7 C -0.169533 8 H 0.157518 9 C 0.042900 10 C 0.042900 11 C -0.796860 12 H 0.227090 13 H 0.226880 14 C -0.796860 15 H 0.226880 16 H 0.227090 17 S 2.444110 18 O -0.922961 19 O -0.925007 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012016 3 C 0.013934 5 C 0.013934 7 C -0.012016 9 C 0.042900 10 C 0.042900 11 C -0.342890 14 C -0.342890 17 S 2.444110 18 O -0.922961 19 O -0.925007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4646 Y= 4.9787 Z= 0.0000 Tot= 5.0003 N-N= 3.409834344196D+02 E-N=-6.098096756982D+02 KE=-3.445683074211D+01 Symmetry A' KE=-2.210986372241D+01 Symmetry A" KE=-1.234696701969D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.299 -1.021 83.414 0.000 0.000 76.624 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.000005107 0.000018372 -0.000021520 2 1 -0.000000426 0.000001533 -0.000001854 3 6 0.000016861 -0.000007947 -0.000127562 4 1 0.000011637 0.000003079 -0.000017408 5 6 0.000016860 0.000007953 -0.000127562 6 1 0.000011637 -0.000003078 -0.000017408 7 6 -0.000005107 -0.000018371 -0.000021521 8 1 -0.000000426 -0.000001533 -0.000001854 9 6 -0.000020628 0.000011139 0.000078454 10 6 -0.000020628 -0.000011143 0.000078454 11 6 -0.000006868 -0.000010311 0.000166428 12 1 -0.000006096 0.000006349 0.000042534 13 1 -0.000003229 0.000027423 0.000000672 14 6 -0.000006868 0.000010304 0.000166428 15 1 -0.000003229 -0.000027423 0.000000670 16 1 -0.000006096 -0.000006350 0.000042534 17 16 0.000051582 0.000000000 0.000025557 18 8 0.000229411 0.000000006 -0.000164595 19 8 -0.000253281 -0.000000001 -0.000100445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253281 RMS 0.000068504 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000241305 RMS 0.000078586 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00106 0.00532 0.01154 0.01230 0.01310 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03127 0.03167 0.03201 0.05144 Eigenvalues --- 0.05962 0.06194 0.06590 0.07700 0.07730 Eigenvalues --- 0.08942 0.09139 0.10734 0.10881 0.10957 Eigenvalues --- 0.10967 0.14911 0.15373 0.15465 0.16228 Eigenvalues --- 0.16747 0.21577 0.22410 0.24284 0.25033 Eigenvalues --- 0.25135 0.26292 0.26404 0.27464 0.28070 Eigenvalues --- 0.28302 0.28511 0.36930 0.39087 0.46335 Eigenvalues --- 0.46722 0.51617 0.52327 0.53751 0.54475 Eigenvalues --- 0.68753 RFO step: Lambda=-1.70724418D-04 EMin= 1.05828825D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04488331 RMS(Int)= 0.00102327 Iteration 2 RMS(Cart)= 0.00129060 RMS(Int)= 0.00018455 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00018455 ClnCor: largest displacement from symmetrization is 9.80D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R2 2.65017 -0.00002 0.00000 -0.00020 -0.00016 2.65001 R3 2.63270 -0.00002 0.00000 0.00020 0.00016 2.63286 R4 2.05874 -0.00001 0.00000 -0.00004 -0.00004 2.05870 R5 2.63761 0.00000 0.00000 0.00010 0.00018 2.63779 R6 2.05874 -0.00001 0.00000 -0.00004 -0.00004 2.05870 R7 2.65017 -0.00002 0.00000 -0.00020 -0.00016 2.65001 R8 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R9 2.63270 -0.00002 0.00000 0.00020 0.00016 2.63286 R10 2.68207 0.00000 0.00000 -0.00036 -0.00033 2.68174 R11 2.81688 0.00000 0.00000 -0.00025 -0.00020 2.81668 R12 2.81688 0.00000 0.00000 -0.00025 -0.00020 2.81668 R13 2.09756 -0.00004 0.00000 0.00011 0.00011 2.09767 R14 2.09730 -0.00002 0.00000 0.00016 0.00016 2.09746 R15 3.36306 -0.00002 0.00000 -0.00043 -0.00051 3.36255 R16 2.09730 -0.00002 0.00000 0.00016 0.00016 2.09746 R17 2.09756 -0.00004 0.00000 0.00011 0.00011 2.09767 R18 3.36306 -0.00002 0.00000 -0.00043 -0.00051 3.36255 R19 2.73316 -0.00007 0.00000 0.00018 0.00018 2.73333 R20 2.73374 -0.00008 0.00000 -0.00022 -0.00022 2.73352 A1 2.09767 0.00000 0.00000 0.00002 0.00006 2.09773 A2 2.10167 0.00000 0.00000 -0.00015 -0.00011 2.10156 A3 2.08384 0.00000 0.00000 0.00014 0.00005 2.08389 A4 2.08631 0.00000 0.00000 0.00007 0.00006 2.08636 A5 2.10261 0.00000 0.00000 -0.00008 -0.00005 2.10257 A6 2.09427 0.00000 0.00000 0.00001 -0.00001 2.09426 A7 2.09427 0.00000 0.00000 0.00001 -0.00001 2.09426 A8 2.10261 0.00000 0.00000 -0.00008 -0.00005 2.10257 A9 2.08631 0.00000 0.00000 0.00007 0.00006 2.08636 A10 2.09767 0.00000 0.00000 0.00002 0.00006 2.09773 A11 2.08384 0.00000 0.00000 0.00014 0.00005 2.08389 A12 2.10167 0.00000 0.00000 -0.00015 -0.00011 2.10156 A13 2.09673 0.00000 0.00000 -0.00006 0.00000 2.09673 A14 2.17240 0.00001 0.00000 -0.00079 -0.00041 2.17199 A15 2.01402 -0.00001 0.00000 0.00091 0.00045 2.01447 A16 2.09673 0.00000 0.00000 -0.00006 0.00000 2.09673 A17 2.17240 0.00001 0.00000 -0.00079 -0.00041 2.17199 A18 2.01402 -0.00001 0.00000 0.00091 0.00045 2.01447 A19 1.94708 -0.00012 0.00000 -0.00043 -0.00019 1.94689 A20 1.94817 0.00010 0.00000 -0.00055 -0.00031 1.94786 A21 1.83582 0.00003 0.00000 0.00202 0.00127 1.83709 A22 1.81676 0.00001 0.00000 -0.00004 -0.00016 1.81661 A23 1.95973 -0.00007 0.00000 -0.00086 -0.00065 1.95908 A24 1.95974 0.00005 0.00000 -0.00024 -0.00003 1.95971 A25 1.94817 0.00010 0.00000 -0.00055 -0.00031 1.94786 A26 1.94708 -0.00012 0.00000 -0.00043 -0.00019 1.94689 A27 1.83582 0.00003 0.00000 0.00202 0.00127 1.83709 A28 1.81676 0.00001 0.00000 -0.00004 -0.00016 1.81661 A29 1.95974 0.00005 0.00000 -0.00024 -0.00003 1.95971 A30 1.95973 -0.00007 0.00000 -0.00086 -0.00065 1.95908 A31 1.72037 -0.00002 0.00000 0.00215 0.00117 1.72154 A32 1.90825 0.00008 0.00000 0.00042 0.00066 1.90891 A33 1.90955 -0.00006 0.00000 -0.00127 -0.00102 1.90853 A34 1.90825 0.00008 0.00000 0.00042 0.00066 1.90891 A35 1.90955 -0.00006 0.00000 -0.00127 -0.00102 1.90853 A36 2.07469 -0.00001 0.00000 -0.00004 -0.00020 2.07448 D1 0.00066 0.00003 0.00000 -0.00067 -0.00067 -0.00001 D2 3.14130 0.00003 0.00000 0.00015 0.00015 3.14145 D3 -3.13868 -0.00006 0.00000 -0.00290 -0.00290 -3.14159 D4 0.00196 -0.00007 0.00000 -0.00208 -0.00209 -0.00012 D5 -3.14129 -0.00003 0.00000 -0.00016 -0.00016 -3.14145 D6 -0.00889 0.00008 0.00000 0.00865 0.00865 -0.00024 D7 -0.00195 0.00007 0.00000 0.00208 0.00208 0.00012 D8 3.13044 0.00018 0.00000 0.01089 0.01089 3.14133 D9 -3.14064 0.00000 0.00000 -0.00082 -0.00082 -3.14146 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14064 0.00000 0.00000 0.00082 0.00082 3.14146 D13 -3.14130 -0.00003 0.00000 -0.00015 -0.00015 -3.14145 D14 -0.00196 0.00007 0.00000 0.00208 0.00209 0.00012 D15 -0.00066 -0.00003 0.00000 0.00067 0.00067 0.00001 D16 3.13868 0.00006 0.00000 0.00290 0.00290 3.14159 D17 0.00195 -0.00007 0.00000 -0.00208 -0.00208 -0.00012 D18 -3.13044 -0.00018 0.00000 -0.01089 -0.01089 -3.14133 D19 3.14129 0.00003 0.00000 0.00016 0.00016 3.14145 D20 0.00889 -0.00008 0.00000 -0.00865 -0.00865 0.00024 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.13320 -0.00010 0.00000 -0.00804 -0.00804 -3.14124 D23 3.13320 0.00010 0.00000 0.00804 0.00804 3.14124 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.94363 0.00007 0.00000 0.05805 0.05814 1.00177 D26 -1.08080 0.00007 0.00000 0.05873 0.05865 -1.02216 D27 3.07332 0.00021 0.00000 0.05873 0.05874 3.13205 D28 -2.18916 -0.00004 0.00000 0.04962 0.04970 -2.13946 D29 2.06959 -0.00003 0.00000 0.05029 0.05021 2.11980 D30 -0.05947 0.00010 0.00000 0.05030 0.05030 -0.00917 D31 1.08080 -0.00007 0.00000 -0.05873 -0.05865 1.02216 D32 -0.94363 -0.00007 0.00000 -0.05805 -0.05814 -1.00177 D33 -3.07332 -0.00021 0.00000 -0.05873 -0.05874 -3.13205 D34 -2.06959 0.00003 0.00000 -0.05029 -0.05021 -2.11980 D35 2.18916 0.00004 0.00000 -0.04962 -0.04970 2.13946 D36 0.05947 -0.00010 0.00000 -0.05030 -0.05030 0.00917 D37 -0.08241 0.00014 0.00000 0.06970 0.06970 -0.01271 D38 1.90833 0.00024 0.00000 0.07127 0.07118 1.97951 D39 -2.07502 0.00024 0.00000 0.07054 0.07063 -2.00439 D40 2.03843 -0.00003 0.00000 0.07000 0.06993 2.10835 D41 -2.25402 0.00007 0.00000 0.07156 0.07140 -2.18262 D42 0.04582 0.00007 0.00000 0.07084 0.07086 0.11667 D43 -2.20458 -0.00003 0.00000 0.06921 0.06927 -2.13531 D44 -0.21384 0.00007 0.00000 0.07077 0.07075 -0.14309 D45 2.08600 0.00007 0.00000 0.07005 0.07020 2.15620 D46 0.08241 -0.00014 0.00000 -0.06970 -0.06970 0.01271 D47 -1.90833 -0.00024 0.00000 -0.07127 -0.07118 -1.97951 D48 2.07502 -0.00024 0.00000 -0.07054 -0.07063 2.00439 D49 2.20458 0.00003 0.00000 -0.06921 -0.06927 2.13531 D50 0.21384 -0.00007 0.00000 -0.07077 -0.07075 0.14309 D51 -2.08600 -0.00007 0.00000 -0.07005 -0.07020 -2.15620 D52 -2.03843 0.00003 0.00000 -0.07000 -0.06993 -2.10835 D53 2.25402 -0.00007 0.00000 -0.07156 -0.07140 2.18262 D54 -0.04582 -0.00007 0.00000 -0.07084 -0.07086 -0.11667 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.183772 0.001800 NO RMS Displacement 0.044863 0.001200 NO Predicted change in Energy=-9.606766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946372 -1.409012 -0.176670 2 1 0 -1.951620 -2.497430 -0.176963 3 6 0 -3.151515 -0.697961 -0.269136 4 1 0 -4.092291 -1.242549 -0.341219 5 6 0 -3.151531 0.697898 -0.269106 6 1 0 -4.092320 1.242467 -0.341167 7 6 0 -1.946405 1.408974 -0.176612 8 1 0 -1.951678 2.497391 -0.176859 9 6 0 -0.744957 0.709551 -0.084580 10 6 0 -0.744940 -0.709565 -0.084610 11 6 0 0.597307 -1.349377 0.018680 12 1 0 0.801456 -2.010982 -0.848954 13 1 0 0.660756 -2.026726 0.895668 14 6 0 0.597276 1.349390 0.018737 15 1 0 0.660709 2.026704 0.895752 16 1 0 0.801409 2.011036 -0.848870 17 16 0 1.752457 0.000018 0.123407 18 8 0 2.373099 -0.000002 1.429901 19 8 0 2.597197 0.000052 -1.050828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088430 0.000000 3 C 1.402324 2.164794 0.000000 4 H 2.158647 2.486801 1.089419 0.000000 5 C 2.428997 3.414439 1.395859 2.157676 0.000000 6 H 3.415040 4.312353 2.157676 2.485016 1.089419 7 C 2.817987 3.906407 2.428997 3.415040 1.402324 8 H 3.906407 4.994821 3.414439 4.312353 2.164794 9 C 2.437250 3.427724 2.794042 3.883453 2.413666 10 C 1.393249 2.158951 2.413666 3.399218 2.794042 11 C 2.551867 2.802380 3.815868 4.704601 4.281115 12 H 2.892212 2.875348 4.205495 4.979663 4.827044 13 H 2.885931 2.862972 4.201880 4.973558 4.828438 14 C 3.757274 4.618786 4.281115 5.370266 3.815868 15 H 4.444222 5.333176 4.828438 5.899926 4.201880 16 H 4.438342 5.325119 4.827044 5.898459 4.205495 17 S 3.969477 4.477460 4.968923 5.993407 4.968923 18 O 4.819150 5.246175 5.821961 6.817775 5.821961 19 O 4.836697 5.262394 5.843454 6.840823 5.843454 6 7 8 9 10 6 H 0.000000 7 C 2.158647 0.000000 8 H 2.486801 1.088430 0.000000 9 C 3.399218 1.393249 2.158951 0.000000 10 C 3.883453 2.437250 3.427724 1.419115 0.000000 11 C 5.370266 3.757274 4.618786 2.459983 1.490522 12 H 5.898459 4.438342 5.325119 3.221328 2.160844 13 H 5.899926 4.444222 5.333176 3.228641 2.161444 14 C 4.704601 2.551867 2.802380 1.490522 2.459983 15 H 4.973558 2.885931 2.862972 2.161444 3.228641 16 H 4.979663 2.892212 2.875348 2.160844 3.221328 17 S 5.993407 3.969477 4.477460 2.604567 2.604567 18 O 6.817775 4.819150 5.246175 3.538275 3.538275 19 O 6.840823 4.836697 5.262394 3.550636 3.550636 11 12 13 14 15 11 C 0.000000 12 H 1.110040 0.000000 13 H 1.109925 1.750357 0.000000 14 C 2.698766 3.476590 3.488724 0.000000 15 H 3.488724 4.400764 4.053430 1.109925 0.000000 16 H 3.476590 4.022019 4.400764 1.110040 1.750357 17 S 1.779383 2.427758 2.428145 1.779383 2.428145 18 O 2.639278 3.421591 2.706498 2.639278 2.706498 19 O 2.639009 2.703646 3.412694 2.639009 3.412694 16 17 18 19 16 H 0.000000 17 S 2.427758 0.000000 18 O 3.421591 1.446417 0.000000 19 O 2.703646 1.446518 2.490830 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007668 1.903574 -1.408993 2 1 0 0.007536 1.908840 -2.497410 3 6 0 0.007819 3.112251 -0.697929 4 1 0 0.007815 4.055791 -1.242508 5 6 0 0.007819 3.112251 0.697929 6 1 0 0.007815 4.055791 1.242508 7 6 0 0.007668 1.903574 1.408993 8 1 0 0.007536 1.908840 2.497410 9 6 0 0.007668 0.698613 0.709558 10 6 0 0.007668 0.698613 -0.709558 11 6 0 0.007199 -0.647597 -1.349383 12 1 0 0.887878 -0.784864 -2.011009 13 1 0 -0.862394 -0.777846 -2.026715 14 6 0 0.007199 -0.647597 1.349383 15 1 0 -0.862394 -0.777846 2.026715 16 1 0 0.887878 -0.784864 2.011009 17 16 0 -0.008952 -1.807384 0.000000 18 8 0 -1.264218 -2.526015 0.000000 19 8 0 1.226381 -2.559958 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276184 0.6758524 0.6000044 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9558972465 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\chelo_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.000000 0.000000 -0.013928 Ang= -1.60 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=4.79D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101642998993 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000527 0.000012230 -0.000013600 2 1 -0.000002348 0.000003479 0.000000660 3 6 0.000006585 0.000036255 0.000000317 4 1 0.000001380 0.000002271 -0.000000447 5 6 0.000006586 -0.000036255 0.000000316 6 1 0.000001380 -0.000002271 -0.000000447 7 6 0.000000528 -0.000012229 -0.000013600 8 1 -0.000002348 -0.000003479 0.000000659 9 6 -0.000027784 0.000045506 -0.000004184 10 6 -0.000027783 -0.000045506 -0.000004186 11 6 0.000006489 -0.000082238 0.000009816 12 1 -0.000001461 -0.000004082 0.000027177 13 1 -0.000018009 0.000028258 0.000000805 14 6 0.000006487 0.000082238 0.000009819 15 1 -0.000018008 -0.000028258 0.000000804 16 1 -0.000001461 0.000004081 0.000027177 17 16 0.000097893 0.000000002 -0.000019892 18 8 0.000005878 0.000000000 -0.000015079 19 8 -0.000034532 0.000000000 -0.000006114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097893 RMS 0.000025885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056449 RMS 0.000013335 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.69D-05 DEPred=-9.61D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 5.0454D-01 1.0626D+00 Trust test= 1.01D+00 RLast= 3.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00104 0.00532 0.01155 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02739 0.02784 Eigenvalues --- 0.03021 0.03130 0.03167 0.03198 0.05142 Eigenvalues --- 0.05962 0.06193 0.06590 0.07700 0.07730 Eigenvalues --- 0.08942 0.09140 0.10734 0.10881 0.10957 Eigenvalues --- 0.10967 0.14908 0.15367 0.15465 0.16219 Eigenvalues --- 0.16747 0.21570 0.22395 0.24287 0.25033 Eigenvalues --- 0.25135 0.26292 0.26404 0.27464 0.28069 Eigenvalues --- 0.28301 0.28503 0.36909 0.39086 0.46335 Eigenvalues --- 0.46719 0.51617 0.52327 0.53752 0.54474 Eigenvalues --- 0.68751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.67519894D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16068 -0.16068 Iteration 1 RMS(Cart)= 0.00768516 RMS(Int)= 0.00004613 Iteration 2 RMS(Cart)= 0.00003761 RMS(Int)= 0.00003555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003555 ClnCor: largest displacement from symmetrization is 3.63D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05683 0.00000 0.00000 -0.00001 0.00000 2.05683 R2 2.65001 -0.00001 -0.00003 0.00004 0.00002 2.65003 R3 2.63286 -0.00001 0.00003 -0.00006 -0.00004 2.63282 R4 2.05870 0.00000 -0.00001 0.00001 0.00000 2.05870 R5 2.63779 -0.00004 0.00003 -0.00014 -0.00009 2.63770 R6 2.05870 0.00000 -0.00001 0.00001 0.00000 2.05870 R7 2.65001 -0.00001 -0.00003 0.00004 0.00002 2.65003 R8 2.05683 0.00000 0.00000 -0.00001 0.00000 2.05683 R9 2.63286 -0.00001 0.00003 -0.00006 -0.00004 2.63282 R10 2.68174 0.00005 -0.00005 0.00015 0.00010 2.68184 R11 2.81668 0.00003 -0.00003 0.00007 0.00005 2.81673 R12 2.81668 0.00003 -0.00003 0.00007 0.00005 2.81673 R13 2.09767 -0.00002 0.00002 -0.00020 -0.00018 2.09749 R14 2.09746 -0.00002 0.00003 0.00001 0.00004 2.09749 R15 3.36255 0.00006 -0.00008 0.00028 0.00018 3.36273 R16 2.09746 -0.00002 0.00003 0.00001 0.00004 2.09749 R17 2.09767 -0.00002 0.00002 -0.00020 -0.00018 2.09749 R18 3.36255 0.00006 -0.00008 0.00028 0.00018 3.36273 R19 2.73333 -0.00001 0.00003 0.00003 0.00006 2.73339 R20 2.73352 -0.00002 -0.00004 -0.00010 -0.00013 2.73339 A1 2.09773 0.00000 0.00001 -0.00006 -0.00004 2.09769 A2 2.10156 0.00000 -0.00002 0.00002 0.00001 2.10158 A3 2.08389 0.00000 0.00001 0.00004 0.00003 2.08392 A4 2.08636 0.00000 0.00001 -0.00002 -0.00002 2.08635 A5 2.10257 0.00001 -0.00001 0.00000 0.00000 2.10257 A6 2.09426 -0.00001 0.00000 0.00002 0.00002 2.09427 A7 2.09426 -0.00001 0.00000 0.00002 0.00002 2.09427 A8 2.10257 0.00001 -0.00001 0.00000 0.00000 2.10257 A9 2.08636 0.00000 0.00001 -0.00002 -0.00002 2.08635 A10 2.09773 0.00000 0.00001 -0.00006 -0.00004 2.09769 A11 2.08389 0.00000 0.00001 0.00004 0.00003 2.08392 A12 2.10156 0.00000 -0.00002 0.00002 0.00001 2.10158 A13 2.09673 -0.00001 0.00000 -0.00004 -0.00003 2.09670 A14 2.17199 0.00001 -0.00007 -0.00002 -0.00002 2.17197 A15 2.01447 0.00000 0.00007 0.00006 0.00005 2.01452 A16 2.09673 -0.00001 0.00000 -0.00004 -0.00003 2.09670 A17 2.17199 0.00001 -0.00007 -0.00002 -0.00002 2.17197 A18 2.01447 0.00000 0.00007 0.00006 0.00005 2.01452 A19 1.94689 0.00000 -0.00003 0.00042 0.00044 1.94733 A20 1.94786 0.00000 -0.00005 -0.00052 -0.00052 1.94734 A21 1.83709 -0.00001 0.00020 -0.00008 -0.00002 1.83708 A22 1.81661 0.00000 -0.00002 0.00015 0.00010 1.81671 A23 1.95908 0.00000 -0.00010 0.00038 0.00031 1.95940 A24 1.95971 0.00001 0.00000 -0.00035 -0.00031 1.95940 A25 1.94786 0.00000 -0.00005 -0.00052 -0.00052 1.94734 A26 1.94689 0.00000 -0.00003 0.00042 0.00044 1.94733 A27 1.83709 -0.00001 0.00020 -0.00008 -0.00002 1.83708 A28 1.81661 0.00000 -0.00002 0.00015 0.00010 1.81671 A29 1.95971 0.00001 0.00000 -0.00035 -0.00031 1.95940 A30 1.95908 0.00000 -0.00010 0.00038 0.00031 1.95940 A31 1.72154 0.00000 0.00019 0.00005 0.00005 1.72159 A32 1.90891 -0.00001 0.00011 -0.00038 -0.00022 1.90869 A33 1.90853 0.00000 -0.00016 0.00026 0.00014 1.90867 A34 1.90891 -0.00001 0.00011 -0.00038 -0.00022 1.90869 A35 1.90853 0.00000 -0.00016 0.00026 0.00014 1.90867 A36 2.07448 0.00001 -0.00003 0.00017 0.00011 2.07459 D1 -0.00001 0.00000 -0.00011 0.00012 0.00001 0.00000 D2 3.14145 0.00000 0.00002 0.00012 0.00014 3.14159 D3 -3.14159 0.00000 -0.00047 0.00046 -0.00001 3.14159 D4 -0.00012 0.00000 -0.00034 0.00046 0.00012 0.00000 D5 -3.14145 0.00000 -0.00003 -0.00011 -0.00014 -3.14159 D6 -0.00024 0.00000 0.00139 -0.00113 0.00026 0.00001 D7 0.00012 0.00000 0.00033 -0.00045 -0.00012 0.00000 D8 3.14133 0.00000 0.00175 -0.00147 0.00028 -3.14158 D9 -3.14146 0.00000 -0.00013 0.00000 -0.00013 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14146 0.00000 0.00013 0.00000 0.00013 3.14159 D13 -3.14145 0.00000 -0.00002 -0.00012 -0.00014 -3.14159 D14 0.00012 0.00000 0.00034 -0.00046 -0.00012 0.00000 D15 0.00001 0.00000 0.00011 -0.00012 -0.00001 0.00000 D16 3.14159 0.00000 0.00047 -0.00046 0.00001 -3.14159 D17 -0.00012 0.00000 -0.00033 0.00045 0.00012 0.00000 D18 -3.14133 0.00000 -0.00175 0.00147 -0.00028 3.14158 D19 3.14145 0.00000 0.00003 0.00011 0.00014 3.14159 D20 0.00024 0.00000 -0.00139 0.00113 -0.00026 -0.00001 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14124 0.00000 -0.00129 0.00093 -0.00036 3.14158 D23 3.14124 0.00000 0.00129 -0.00093 0.00036 -3.14158 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 1.00177 0.00001 0.00934 0.00074 0.01009 1.01186 D26 -1.02216 0.00001 0.00942 0.00062 0.01002 -1.01213 D27 3.13205 0.00001 0.00944 -0.00003 0.00941 3.14146 D28 -2.13946 0.00001 0.00799 0.00171 0.00972 -2.12974 D29 2.11980 0.00001 0.00807 0.00159 0.00965 2.12945 D30 -0.00917 0.00001 0.00808 0.00094 0.00903 -0.00015 D31 1.02216 -0.00001 -0.00942 -0.00062 -0.01002 1.01213 D32 -1.00177 -0.00001 -0.00934 -0.00074 -0.01009 -1.01186 D33 -3.13205 -0.00001 -0.00944 0.00003 -0.00941 -3.14146 D34 -2.11980 -0.00001 -0.00807 -0.00159 -0.00965 -2.12945 D35 2.13946 -0.00001 -0.00799 -0.00171 -0.00972 2.12974 D36 0.00917 -0.00001 -0.00808 -0.00094 -0.00903 0.00015 D37 -0.01271 0.00002 0.01120 0.00131 0.01251 -0.00020 D38 1.97951 0.00001 0.01144 0.00079 0.01221 1.99172 D39 -2.00439 0.00002 0.01135 0.00092 0.01229 -1.99210 D40 2.10835 0.00001 0.01124 0.00199 0.01321 2.12156 D41 -2.18262 0.00000 0.01147 0.00147 0.01291 -2.16970 D42 0.11667 0.00001 0.01139 0.00160 0.01299 0.12966 D43 -2.13531 0.00002 0.01113 0.00219 0.01334 -2.12197 D44 -0.14309 0.00001 0.01137 0.00168 0.01304 -0.13005 D45 2.15620 0.00002 0.01128 0.00180 0.01312 2.16932 D46 0.01271 -0.00002 -0.01120 -0.00131 -0.01251 0.00020 D47 -1.97951 -0.00001 -0.01144 -0.00079 -0.01221 -1.99172 D48 2.00439 -0.00002 -0.01135 -0.00092 -0.01229 1.99210 D49 2.13531 -0.00002 -0.01113 -0.00219 -0.01334 2.12197 D50 0.14309 -0.00001 -0.01137 -0.00168 -0.01304 0.13005 D51 -2.15620 -0.00002 -0.01128 -0.00180 -0.01312 -2.16932 D52 -2.10835 -0.00001 -0.01124 -0.00199 -0.01321 -2.12156 D53 2.18262 0.00000 -0.01147 -0.00147 -0.01291 2.16970 D54 -0.11667 -0.00001 -0.01139 -0.00160 -0.01299 -0.12966 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.030260 0.001800 NO RMS Displacement 0.007685 0.001200 NO Predicted change in Energy=-2.164577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946296 -1.408993 -0.177533 2 1 0 -1.951578 -2.497408 -0.177975 3 6 0 -3.151201 -0.697936 -0.273152 4 1 0 -4.091768 -1.242539 -0.347818 5 6 0 -3.151218 0.697874 -0.273123 6 1 0 -4.091797 1.242458 -0.347766 7 6 0 -1.946329 1.408955 -0.177474 8 1 0 -1.951637 2.497370 -0.177871 9 6 0 -0.745136 0.709576 -0.082152 10 6 0 -0.745120 -0.709591 -0.082182 11 6 0 0.596870 -1.349478 0.024299 12 1 0 0.799426 -2.018791 -0.837658 13 1 0 0.660856 -2.019062 0.907214 14 6 0 0.596839 1.349491 0.024355 15 1 0 0.660808 2.019040 0.907298 16 1 0 0.799379 2.018845 -0.837574 17 16 0 1.753128 0.000018 0.116335 18 8 0 2.387631 -0.000002 1.416186 19 8 0 2.585179 0.000052 -1.066841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088428 0.000000 3 C 1.402334 2.164776 0.000000 4 H 2.158646 2.486756 1.089419 0.000000 5 C 2.428963 3.414384 1.395810 2.157642 0.000000 6 H 3.415018 4.312304 2.157642 2.484997 1.089419 7 C 2.817948 3.906367 2.428963 3.415018 1.402334 8 H 3.906367 4.994778 3.414384 4.312304 2.164776 9 C 2.437257 3.427745 2.794051 3.883463 2.413677 10 C 1.393227 2.158937 2.413677 3.399214 2.794051 11 C 2.551857 2.802365 3.815891 4.704598 4.281154 12 H 2.889050 2.869195 4.203663 4.976575 4.827687 13 H 2.888962 2.869018 4.203620 4.976498 4.827716 14 C 3.757330 4.618875 4.281154 5.370305 3.815891 15 H 4.441313 5.329230 4.827716 5.899170 4.203620 16 H 4.441223 5.329107 4.827687 5.899137 4.203663 17 S 3.969561 4.477567 4.969033 5.993513 4.969033 18 O 4.827849 5.254249 5.832636 6.829218 5.832636 19 O 4.828100 5.254480 5.832940 6.829543 5.832940 6 7 8 9 10 6 H 0.000000 7 C 2.158646 0.000000 8 H 2.486756 1.088428 0.000000 9 C 3.399214 1.393227 2.158937 0.000000 10 C 3.883463 2.437257 3.427745 1.419167 0.000000 11 C 5.370305 3.757330 4.618875 2.460085 1.490547 12 H 5.899137 4.441223 5.329107 3.224973 2.161105 13 H 5.899170 4.441313 5.329230 3.225078 2.161108 14 C 4.704598 2.551857 2.802365 1.490547 2.460085 15 H 4.976498 2.888962 2.869018 2.161108 3.225078 16 H 4.976575 2.889050 2.869195 2.161105 3.224973 17 S 5.993513 3.969561 4.477567 2.604649 2.604649 18 O 6.829218 4.827849 5.254249 3.544397 3.544397 19 O 6.829543 4.828100 5.254480 3.544578 3.544578 11 12 13 14 15 11 C 0.000000 12 H 1.109945 0.000000 13 H 1.109944 1.750366 0.000000 14 C 2.698969 3.482734 3.482914 0.000000 15 H 3.482914 4.400928 4.038103 1.109944 0.000000 16 H 3.482734 4.037636 4.400928 1.109945 1.750366 17 S 1.779478 2.428012 2.428011 1.779478 2.428011 18 O 2.639178 3.417268 2.705072 2.639178 2.705072 19 O 2.639165 2.705026 3.417124 2.639165 3.417124 16 17 18 19 16 H 0.000000 17 S 2.428012 0.000000 18 O 3.417268 1.446446 0.000000 19 O 2.705026 1.446449 2.490873 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000121 1.903614 -1.408974 2 1 0 0.000121 1.908925 -2.497389 3 6 0 0.000140 3.112300 -0.697905 4 1 0 0.000154 4.055831 -1.242499 5 6 0 0.000140 3.112300 0.697905 6 1 0 0.000154 4.055831 1.242499 7 6 0 0.000121 1.903614 1.408974 8 1 0 0.000121 1.908925 2.497389 9 6 0 0.000106 0.698652 0.709584 10 6 0 0.000106 0.698652 -0.709584 11 6 0 0.000106 -0.647550 -1.349485 12 1 0 0.875370 -0.781277 -2.018818 13 1 0 -0.874995 -0.781173 -2.019051 14 6 0 0.000106 -0.647550 1.349485 15 1 0 -0.874995 -0.781173 2.019051 16 1 0 0.875370 -0.781277 2.018818 17 16 0 -0.000144 -1.807478 0.000000 18 8 0 -1.245728 -2.542820 0.000000 19 8 0 1.245145 -2.543324 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275477 0.6758364 0.5999873 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9539862770 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\chelo_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002364 Ang= -0.27 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=7.24D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101645199346 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000702 0.000002763 0.000000118 2 1 -0.000000465 0.000000859 -0.000000038 3 6 0.000001395 0.000009332 0.000000319 4 1 0.000000280 0.000000568 0.000000010 5 6 0.000001395 -0.000009332 0.000000318 6 1 0.000000280 -0.000000568 0.000000010 7 6 0.000000702 -0.000002763 0.000000118 8 1 -0.000000465 -0.000000859 -0.000000038 9 6 -0.000006860 0.000011922 -0.000002135 10 6 -0.000006860 -0.000011922 -0.000002136 11 6 0.000000064 -0.000016857 0.000002824 12 1 -0.000002134 0.000003013 0.000002909 13 1 -0.000001860 0.000002709 -0.000003126 14 6 0.000000063 0.000016857 0.000002825 15 1 -0.000001860 -0.000002709 -0.000003126 16 1 -0.000002134 -0.000003014 0.000002909 17 16 0.000025971 0.000000000 -0.000001748 18 8 -0.000004129 0.000000000 -0.000001254 19 8 -0.000004084 0.000000000 0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025971 RMS 0.000005877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013172 RMS 0.000002705 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.20D-06 DEPred=-2.16D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 8.4853D-01 1.9197D-01 Trust test= 1.02D+00 RLast= 6.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00103 0.00532 0.01155 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02739 0.02784 Eigenvalues --- 0.03021 0.03131 0.03167 0.03197 0.05141 Eigenvalues --- 0.05962 0.06193 0.06590 0.07696 0.07730 Eigenvalues --- 0.08940 0.09139 0.10734 0.10881 0.10957 Eigenvalues --- 0.10967 0.14908 0.15365 0.15465 0.16215 Eigenvalues --- 0.16745 0.21567 0.22381 0.24231 0.25033 Eigenvalues --- 0.25135 0.26292 0.26404 0.27464 0.28069 Eigenvalues --- 0.28301 0.28500 0.36901 0.39086 0.46335 Eigenvalues --- 0.46686 0.51616 0.52327 0.53744 0.54474 Eigenvalues --- 0.68748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.56143654D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04412 -0.04893 0.00481 Iteration 1 RMS(Cart)= 0.00011568 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000094 ClnCor: largest displacement from symmetrization is 6.05D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R2 2.65003 0.00000 0.00000 0.00001 0.00001 2.65004 R3 2.63282 0.00000 0.00000 -0.00002 -0.00002 2.63280 R4 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R5 2.63770 -0.00001 0.00000 -0.00003 -0.00003 2.63767 R6 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R7 2.65003 0.00000 0.00000 0.00001 0.00001 2.65004 R8 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R9 2.63282 0.00000 0.00000 -0.00002 -0.00002 2.63280 R10 2.68184 0.00001 0.00001 0.00003 0.00004 2.68187 R11 2.81673 0.00001 0.00000 0.00001 0.00001 2.81674 R12 2.81673 0.00001 0.00000 0.00001 0.00001 2.81674 R13 2.09749 0.00000 -0.00001 -0.00001 -0.00002 2.09747 R14 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R15 3.36273 0.00001 0.00001 0.00005 0.00006 3.36278 R16 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R17 2.09749 0.00000 -0.00001 -0.00001 -0.00002 2.09747 R18 3.36273 0.00001 0.00001 0.00005 0.00006 3.36278 R19 2.73339 0.00000 0.00000 -0.00001 -0.00001 2.73338 R20 2.73339 0.00000 0.00000 -0.00001 -0.00002 2.73338 A1 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A2 2.10158 0.00000 0.00000 0.00001 0.00001 2.10158 A3 2.08392 0.00000 0.00000 0.00000 0.00001 2.08393 A4 2.08635 0.00000 0.00000 -0.00001 -0.00001 2.08634 A5 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A6 2.09427 0.00000 0.00000 0.00000 0.00001 2.09428 A7 2.09427 0.00000 0.00000 0.00000 0.00001 2.09428 A8 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A9 2.08635 0.00000 0.00000 -0.00001 -0.00001 2.08634 A10 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A11 2.08392 0.00000 0.00000 0.00000 0.00001 2.08393 A12 2.10158 0.00000 0.00000 0.00001 0.00001 2.10158 A13 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A14 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A15 2.01452 0.00000 0.00000 0.00000 0.00000 2.01453 A16 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A17 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A18 2.01452 0.00000 0.00000 0.00000 0.00000 2.01453 A19 1.94733 0.00000 0.00002 -0.00003 -0.00001 1.94732 A20 1.94734 0.00000 -0.00002 0.00001 -0.00002 1.94732 A21 1.83708 0.00000 -0.00001 0.00000 0.00000 1.83707 A22 1.81671 0.00000 0.00001 0.00002 0.00003 1.81674 A23 1.95940 0.00000 0.00002 -0.00002 0.00000 1.95940 A24 1.95940 0.00000 -0.00001 0.00002 0.00000 1.95940 A25 1.94734 0.00000 -0.00002 0.00001 -0.00002 1.94732 A26 1.94733 0.00000 0.00002 -0.00003 -0.00001 1.94732 A27 1.83708 0.00000 -0.00001 0.00000 0.00000 1.83707 A28 1.81671 0.00000 0.00001 0.00002 0.00003 1.81674 A29 1.95940 0.00000 -0.00001 0.00002 0.00000 1.95940 A30 1.95940 0.00000 0.00002 -0.00002 0.00000 1.95940 A31 1.72159 0.00000 0.00000 -0.00001 -0.00001 1.72158 A32 1.90869 0.00000 -0.00001 0.00000 -0.00002 1.90867 A33 1.90867 0.00000 0.00001 -0.00001 0.00000 1.90867 A34 1.90869 0.00000 -0.00001 0.00000 -0.00002 1.90867 A35 1.90867 0.00000 0.00001 -0.00001 0.00000 1.90867 A36 2.07459 0.00000 0.00001 0.00003 0.00004 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D3 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D4 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 D5 -3.14159 0.00000 -0.00001 0.00000 0.00000 -3.14159 D6 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 D7 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 D8 -3.14158 0.00000 -0.00004 0.00002 -0.00002 -3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D14 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D17 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 D18 3.14158 0.00000 0.00004 -0.00002 0.00002 3.14159 D19 3.14159 0.00000 0.00001 0.00000 0.00000 3.14159 D20 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14158 0.00000 0.00002 -0.00001 0.00001 3.14159 D23 -3.14158 0.00000 -0.00002 0.00001 -0.00001 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 1.01186 0.00000 0.00017 -0.00002 0.00014 1.01201 D26 -1.01213 0.00000 0.00016 -0.00003 0.00013 -1.01200 D27 3.14146 0.00000 0.00013 0.00000 0.00013 -3.14159 D28 -2.12974 0.00000 0.00019 -0.00003 0.00016 -2.12959 D29 2.12945 0.00000 0.00018 -0.00005 0.00014 2.12959 D30 -0.00015 0.00000 0.00016 -0.00001 0.00015 0.00000 D31 1.01213 0.00000 -0.00016 0.00003 -0.00013 1.01200 D32 -1.01186 0.00000 -0.00017 0.00002 -0.00014 -1.01201 D33 -3.14146 0.00000 -0.00013 0.00000 -0.00013 3.14159 D34 -2.12945 0.00000 -0.00018 0.00005 -0.00014 -2.12959 D35 2.12974 0.00000 -0.00019 0.00003 -0.00016 2.12959 D36 0.00015 0.00000 -0.00016 0.00001 -0.00015 0.00000 D37 -0.00020 0.00000 0.00022 -0.00001 0.00020 0.00000 D38 1.99172 0.00000 0.00020 -0.00002 0.00017 1.99190 D39 -1.99210 0.00000 0.00020 0.00001 0.00021 -1.99189 D40 2.12156 0.00000 0.00025 -0.00006 0.00019 2.12175 D41 -2.16970 0.00000 0.00023 -0.00007 0.00016 -2.16954 D42 0.12966 0.00000 0.00023 -0.00004 0.00020 0.12985 D43 -2.12197 0.00000 0.00026 -0.00003 0.00022 -2.12175 D44 -0.13005 0.00000 0.00024 -0.00004 0.00020 -0.12985 D45 2.16932 0.00000 0.00024 -0.00001 0.00023 2.16955 D46 0.00020 0.00000 -0.00022 0.00001 -0.00020 0.00000 D47 -1.99172 0.00000 -0.00020 0.00002 -0.00017 -1.99190 D48 1.99210 0.00000 -0.00020 -0.00001 -0.00021 1.99189 D49 2.12197 0.00000 -0.00026 0.00003 -0.00022 2.12175 D50 0.13005 0.00000 -0.00024 0.00004 -0.00020 0.12985 D51 -2.16932 0.00000 -0.00024 0.00001 -0.00023 -2.16955 D52 -2.12156 0.00000 -0.00025 0.00006 -0.00019 -2.12175 D53 2.16970 0.00000 -0.00023 0.00007 -0.00016 2.16954 D54 -0.12966 0.00000 -0.00023 0.00004 -0.00020 -0.12985 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-2.240178D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4023 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3932 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0894 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3958 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0894 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4023 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0884 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3932 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4192 -DE/DX = 0.0 ! ! R11 R(9,14) 1.4905 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4905 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1099 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1099 -DE/DX = 0.0 ! ! R15 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1099 -DE/DX = 0.0 ! ! R18 R(14,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1887 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.4116 -DE/DX = 0.0 ! ! A3 A(3,1,10) 119.3998 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.5388 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.4683 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.993 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.993 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.4683 -DE/DX = 0.0 ! ! A9 A(6,5,7) 119.5388 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.1887 -DE/DX = 0.0 ! ! A11 A(5,7,9) 119.3998 -DE/DX = 0.0 ! ! A12 A(8,7,9) 120.4116 -DE/DX = 0.0 ! ! A13 A(7,9,10) 120.132 -DE/DX = 0.0 ! ! A14 A(7,9,14) 124.4445 -DE/DX = 0.0 ! ! A15 A(10,9,14) 115.4235 -DE/DX = 0.0 ! ! A16 A(1,10,9) 120.132 -DE/DX = 0.0 ! ! A17 A(1,10,11) 124.4445 -DE/DX = 0.0 ! ! A18 A(9,10,11) 115.4235 -DE/DX = 0.0 ! ! A19 A(10,11,12) 111.5738 -DE/DX = 0.0 ! ! A20 A(10,11,13) 111.5741 -DE/DX = 0.0 ! ! A21 A(10,11,17) 105.2567 -DE/DX = 0.0 ! ! A22 A(12,11,13) 104.0897 -DE/DX = 0.0 ! ! A23 A(12,11,17) 112.2651 -DE/DX = 0.0 ! ! A24 A(13,11,17) 112.2651 -DE/DX = 0.0 ! ! A25 A(9,14,15) 111.5741 -DE/DX = 0.0 ! ! A26 A(9,14,16) 111.5738 -DE/DX = 0.0 ! ! A27 A(9,14,17) 105.2567 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.0897 -DE/DX = 0.0 ! ! A29 A(15,14,17) 112.2651 -DE/DX = 0.0 ! ! A30 A(16,14,17) 112.2651 -DE/DX = 0.0 ! ! A31 A(11,17,14) 98.6396 -DE/DX = 0.0 ! ! A32 A(11,17,18) 109.3599 -DE/DX = 0.0 ! ! A33 A(11,17,19) 109.3589 -DE/DX = 0.0 ! ! A34 A(14,17,18) 109.3599 -DE/DX = 0.0 ! ! A35 A(14,17,19) 109.3589 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8652 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 179.9999 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,10,9) -180.0 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) 0.0008 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 0.0001 -DE/DX = 0.0 ! ! D8 D(3,1,10,11) -179.999 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 180.0 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 180.0 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -180.0 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) 0.0001 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 0.0 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) -179.9999 -DE/DX = 0.0 ! ! D17 D(5,7,9,10) -0.0001 -DE/DX = 0.0 ! ! D18 D(5,7,9,14) 179.999 -DE/DX = 0.0 ! ! D19 D(8,7,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(8,7,9,14) -0.0008 -DE/DX = 0.0 ! ! D21 D(7,9,10,1) 0.0 -DE/DX = 0.0 ! ! D22 D(7,9,10,11) 179.9993 -DE/DX = 0.0 ! ! D23 D(14,9,10,1) -179.9993 -DE/DX = 0.0 ! ! D24 D(14,9,10,11) 0.0 -DE/DX = 0.0 ! ! D25 D(7,9,14,15) 57.9755 -DE/DX = 0.0 ! ! D26 D(7,9,14,16) -57.9908 -DE/DX = 0.0 ! ! D27 D(7,9,14,17) -180.0076 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -122.0252 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 122.0084 -DE/DX = 0.0 ! ! D30 D(10,9,14,17) -0.0083 -DE/DX = 0.0 ! ! D31 D(1,10,11,12) 57.9908 -DE/DX = 0.0 ! ! D32 D(1,10,11,13) -57.9755 -DE/DX = 0.0 ! ! D33 D(1,10,11,17) 180.0076 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) -122.0084 -DE/DX = 0.0 ! ! D35 D(9,10,11,13) 122.0252 -DE/DX = 0.0 ! ! D36 D(9,10,11,17) 0.0083 -DE/DX = 0.0 ! ! D37 D(10,11,17,14) -0.0116 -DE/DX = 0.0 ! ! D38 D(10,11,17,18) 114.1172 -DE/DX = 0.0 ! ! D39 D(10,11,17,19) -114.139 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) 121.5564 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) -124.3148 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) 7.4289 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) -121.5799 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) -7.4511 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) 124.2926 -DE/DX = 0.0 ! ! D46 D(9,14,17,11) 0.0116 -DE/DX = 0.0 ! ! D47 D(9,14,17,18) -114.1172 -DE/DX = 0.0 ! ! D48 D(9,14,17,19) 114.139 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 121.5799 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) 7.4511 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -124.2926 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) -121.5564 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) 124.3148 -DE/DX = 0.0 ! ! D54 D(16,14,17,19) -7.4289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946296 -1.408993 -0.177533 2 1 0 -1.951578 -2.497408 -0.177975 3 6 0 -3.151201 -0.697936 -0.273152 4 1 0 -4.091768 -1.242539 -0.347818 5 6 0 -3.151218 0.697874 -0.273123 6 1 0 -4.091797 1.242458 -0.347766 7 6 0 -1.946329 1.408955 -0.177474 8 1 0 -1.951637 2.497370 -0.177871 9 6 0 -0.745136 0.709576 -0.082152 10 6 0 -0.745120 -0.709591 -0.082182 11 6 0 0.596870 -1.349478 0.024299 12 1 0 0.799426 -2.018791 -0.837658 13 1 0 0.660856 -2.019062 0.907214 14 6 0 0.596839 1.349491 0.024355 15 1 0 0.660808 2.019040 0.907298 16 1 0 0.799379 2.018845 -0.837574 17 16 0 1.753128 0.000018 0.116335 18 8 0 2.387631 -0.000002 1.416186 19 8 0 2.585179 0.000052 -1.066841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088428 0.000000 3 C 1.402334 2.164776 0.000000 4 H 2.158646 2.486756 1.089419 0.000000 5 C 2.428963 3.414384 1.395810 2.157642 0.000000 6 H 3.415018 4.312304 2.157642 2.484997 1.089419 7 C 2.817948 3.906367 2.428963 3.415018 1.402334 8 H 3.906367 4.994778 3.414384 4.312304 2.164776 9 C 2.437257 3.427745 2.794051 3.883463 2.413677 10 C 1.393227 2.158937 2.413677 3.399214 2.794051 11 C 2.551857 2.802365 3.815891 4.704598 4.281154 12 H 2.889050 2.869195 4.203663 4.976575 4.827687 13 H 2.888962 2.869018 4.203620 4.976498 4.827716 14 C 3.757330 4.618875 4.281154 5.370305 3.815891 15 H 4.441313 5.329230 4.827716 5.899170 4.203620 16 H 4.441223 5.329107 4.827687 5.899137 4.203663 17 S 3.969561 4.477567 4.969033 5.993513 4.969033 18 O 4.827849 5.254249 5.832636 6.829218 5.832636 19 O 4.828100 5.254480 5.832940 6.829543 5.832940 6 7 8 9 10 6 H 0.000000 7 C 2.158646 0.000000 8 H 2.486756 1.088428 0.000000 9 C 3.399214 1.393227 2.158937 0.000000 10 C 3.883463 2.437257 3.427745 1.419167 0.000000 11 C 5.370305 3.757330 4.618875 2.460085 1.490547 12 H 5.899137 4.441223 5.329107 3.224973 2.161105 13 H 5.899170 4.441313 5.329230 3.225078 2.161108 14 C 4.704598 2.551857 2.802365 1.490547 2.460085 15 H 4.976498 2.888962 2.869018 2.161108 3.225078 16 H 4.976575 2.889050 2.869195 2.161105 3.224973 17 S 5.993513 3.969561 4.477567 2.604649 2.604649 18 O 6.829218 4.827849 5.254249 3.544397 3.544397 19 O 6.829543 4.828100 5.254480 3.544578 3.544578 11 12 13 14 15 11 C 0.000000 12 H 1.109945 0.000000 13 H 1.109944 1.750366 0.000000 14 C 2.698969 3.482734 3.482914 0.000000 15 H 3.482914 4.400928 4.038103 1.109944 0.000000 16 H 3.482734 4.037636 4.400928 1.109945 1.750366 17 S 1.779478 2.428012 2.428011 1.779478 2.428011 18 O 2.639178 3.417268 2.705072 2.639178 2.705072 19 O 2.639165 2.705026 3.417124 2.639165 3.417124 16 17 18 19 16 H 0.000000 17 S 2.428012 0.000000 18 O 3.417268 1.446446 0.000000 19 O 2.705026 1.446449 2.490873 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000121 1.903614 -1.408974 2 1 0 0.000121 1.908925 -2.497389 3 6 0 0.000140 3.112300 -0.697905 4 1 0 0.000154 4.055831 -1.242499 5 6 0 0.000140 3.112300 0.697905 6 1 0 0.000154 4.055831 1.242499 7 6 0 0.000121 1.903614 1.408974 8 1 0 0.000121 1.908925 2.497389 9 6 0 0.000106 0.698652 0.709584 10 6 0 0.000106 0.698652 -0.709584 11 6 0 0.000106 -0.647550 -1.349485 12 1 0 0.875370 -0.781277 -2.018818 13 1 0 -0.874995 -0.781173 -2.019051 14 6 0 0.000106 -0.647550 1.349485 15 1 0 -0.874995 -0.781173 2.019051 16 1 0 0.875370 -0.781277 2.018818 17 16 0 -0.000144 -1.807478 0.000000 18 8 0 -1.245728 -2.542820 0.000000 19 8 0 1.245145 -2.543324 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275477 0.6758364 0.5999873 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.17793 -1.11935 -1.04469 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00748 0.02410 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13357 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18792 0.19784 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32223 0.32732 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169645 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.842474 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137210 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848854 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 4.169645 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842474 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.956974 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.956974 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797130 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772866 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 0.772868 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797130 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772868 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772866 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555551 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924198 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 6.924208 Mulliken charges: 1 1 C -0.169645 2 H 0.157526 3 C -0.137210 4 H 0.151146 5 C -0.137210 6 H 0.151146 7 C -0.169645 8 H 0.157526 9 C 0.043026 10 C 0.043026 11 C -0.797130 12 H 0.227134 13 H 0.227132 14 C -0.797130 15 H 0.227132 16 H 0.227134 17 S 2.444449 18 O -0.924198 19 O -0.924208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012119 3 C 0.013936 5 C 0.013936 7 C -0.012119 9 C 0.043026 10 C 0.043026 11 C -0.342864 14 C -0.342864 17 S 2.444449 18 O -0.924198 19 O -0.924208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= 5.0184 Z= 0.0000 Tot= 5.0184 N-N= 3.409539862770D+02 E-N=-6.097499852309D+02 KE=-3.445632037682D+01 Symmetry A' KE=-2.210929393716D+01 Symmetry A" KE=-1.234702643966D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|FHT14|13-Feb-201 8|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine|| chelo_productopt||0,1|C,-1.9462963388,-1.4089930609,-0.1775328584|H,-1 .9515783392,-2.49740819,-0.1779752585|C,-3.1512014381,-0.6979363283,-0 .2731523621|H,-4.0917683196,-1.2425393626,-0.3478175286|C,-3.151217763 3,0.6978739266,-0.2731233076|H,-4.0917973838,1.2424580671,-0.347765802 |C,-1.9463292972,1.4089548624,-0.1774742012|H,-1.9516367575,2.49736988 51,-0.1778712895|C,-0.7451361772,0.7095764696,-0.082152069|C,-0.745119 5788,-0.7095905392,-0.0821816097|C,0.596870482,-1.3494781936,0.0242991 439|H,0.7994264639,-2.018791284,-0.837657548|H,0.6608556795,-2.0190624 894,0.9072142695|C,0.5968389152,1.3494910818,0.0243553244|H,0.66080845 04,2.0190401168,0.9072983248|H,0.7993792402,2.0188447938,-0.8375735024 |S,1.7531281402,0.0000180525,0.1163350678|O,2.3876308928,-0.0000015835 ,1.4161862827|O,2.5851790301,0.0000524126,-1.0668410735||Version=EM64W -G09RevD.01|State=1-A'|HF=-0.1016452|RMSD=5.674e-009|RMSF=5.877e-006|D ipole=-1.968169,-0.0000198,-0.1565791|PG=CS [SG(O2S1),X(C8H8)]||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 16:11:46 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\chelo_productopt.chk" ---------------- chelo_productopt ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9462963388,-1.4089930609,-0.1775328584 H,0,-1.9515783392,-2.49740819,-0.1779752585 C,0,-3.1512014381,-0.6979363283,-0.2731523621 H,0,-4.0917683196,-1.2425393626,-0.3478175286 C,0,-3.1512177633,0.6978739266,-0.2731233076 H,0,-4.0917973838,1.2424580671,-0.347765802 C,0,-1.9463292972,1.4089548624,-0.1774742012 H,0,-1.9516367575,2.4973698851,-0.1778712895 C,0,-0.7451361772,0.7095764696,-0.082152069 C,0,-0.7451195788,-0.7095905392,-0.0821816097 C,0,0.596870482,-1.3494781936,0.0242991439 H,0,0.7994264639,-2.018791284,-0.837657548 H,0,0.6608556795,-2.0190624894,0.9072142695 C,0,0.5968389152,1.3494910818,0.0243553244 H,0,0.6608084504,2.0190401168,0.9072983248 H,0,0.7993792402,2.0188447938,-0.8375735024 S,0,1.7531281402,0.0000180525,0.1163350678 O,0,2.3876308928,-0.0000015835,1.4161862827 O,0,2.5851790301,0.0000524126,-1.0668410735 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4023 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.3932 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0894 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3958 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0894 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4023 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0884 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3932 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4192 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.4905 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4905 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1099 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.7795 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.7795 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1887 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.4116 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 119.3998 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.5388 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.4683 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.993 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.993 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.4683 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 119.5388 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 120.1887 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 119.3998 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 120.4116 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 120.132 calculate D2E/DX2 analytically ! ! A14 A(7,9,14) 124.4445 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 115.4235 calculate D2E/DX2 analytically ! ! A16 A(1,10,9) 120.132 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 124.4445 calculate D2E/DX2 analytically ! ! A18 A(9,10,11) 115.4235 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 111.5738 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 111.5741 calculate D2E/DX2 analytically ! ! A21 A(10,11,17) 105.2567 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 104.0897 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 112.2651 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 112.2651 calculate D2E/DX2 analytically ! ! A25 A(9,14,15) 111.5741 calculate D2E/DX2 analytically ! ! A26 A(9,14,16) 111.5738 calculate D2E/DX2 analytically ! ! A27 A(9,14,17) 105.2567 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 104.0897 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 112.2651 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 112.2651 calculate D2E/DX2 analytically ! ! A31 A(11,17,14) 98.6396 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 109.3599 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 109.3589 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 109.3599 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 109.3589 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 118.8652 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 179.9999 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,9) -180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) 0.0008 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,11) -179.999 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -180.0 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -180.0 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) 0.0001 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 0.0 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,10) -0.0001 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,14) 179.999 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) 180.0 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,14) -0.0008 calculate D2E/DX2 analytically ! ! D21 D(7,9,10,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(7,9,10,11) 179.9993 calculate D2E/DX2 analytically ! ! D23 D(14,9,10,1) -179.9993 calculate D2E/DX2 analytically ! ! D24 D(14,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D25 D(7,9,14,15) 57.9755 calculate D2E/DX2 analytically ! ! D26 D(7,9,14,16) -57.9908 calculate D2E/DX2 analytically ! ! D27 D(7,9,14,17) 179.9924 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) -122.0252 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) 122.0084 calculate D2E/DX2 analytically ! ! D30 D(10,9,14,17) -0.0083 calculate D2E/DX2 analytically ! ! D31 D(1,10,11,12) 57.9908 calculate D2E/DX2 analytically ! ! D32 D(1,10,11,13) -57.9755 calculate D2E/DX2 analytically ! ! D33 D(1,10,11,17) -179.9924 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,12) -122.0084 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,13) 122.0252 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,17) 0.0083 calculate D2E/DX2 analytically ! ! D37 D(10,11,17,14) -0.0116 calculate D2E/DX2 analytically ! ! D38 D(10,11,17,18) 114.1172 calculate D2E/DX2 analytically ! ! D39 D(10,11,17,19) -114.139 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,14) 121.5564 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) -124.3148 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) 7.4289 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,14) -121.5799 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,18) -7.4511 calculate D2E/DX2 analytically ! ! D45 D(13,11,17,19) 124.2926 calculate D2E/DX2 analytically ! ! D46 D(9,14,17,11) 0.0116 calculate D2E/DX2 analytically ! ! D47 D(9,14,17,18) -114.1172 calculate D2E/DX2 analytically ! ! D48 D(9,14,17,19) 114.139 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) 121.5799 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) 7.4511 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -124.2926 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,11) -121.5564 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) 124.3148 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) -7.4289 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946296 -1.408993 -0.177533 2 1 0 -1.951578 -2.497408 -0.177975 3 6 0 -3.151201 -0.697936 -0.273152 4 1 0 -4.091768 -1.242539 -0.347818 5 6 0 -3.151218 0.697874 -0.273123 6 1 0 -4.091797 1.242458 -0.347766 7 6 0 -1.946329 1.408955 -0.177474 8 1 0 -1.951637 2.497370 -0.177871 9 6 0 -0.745136 0.709576 -0.082152 10 6 0 -0.745120 -0.709591 -0.082182 11 6 0 0.596870 -1.349478 0.024299 12 1 0 0.799426 -2.018791 -0.837658 13 1 0 0.660856 -2.019062 0.907214 14 6 0 0.596839 1.349491 0.024355 15 1 0 0.660808 2.019040 0.907298 16 1 0 0.799379 2.018845 -0.837574 17 16 0 1.753128 0.000018 0.116335 18 8 0 2.387631 -0.000002 1.416186 19 8 0 2.585179 0.000052 -1.066841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088428 0.000000 3 C 1.402334 2.164776 0.000000 4 H 2.158646 2.486756 1.089419 0.000000 5 C 2.428963 3.414384 1.395810 2.157642 0.000000 6 H 3.415018 4.312304 2.157642 2.484997 1.089419 7 C 2.817948 3.906367 2.428963 3.415018 1.402334 8 H 3.906367 4.994778 3.414384 4.312304 2.164776 9 C 2.437257 3.427745 2.794051 3.883463 2.413677 10 C 1.393227 2.158937 2.413677 3.399214 2.794051 11 C 2.551857 2.802365 3.815891 4.704598 4.281154 12 H 2.889050 2.869195 4.203663 4.976575 4.827687 13 H 2.888962 2.869018 4.203620 4.976498 4.827716 14 C 3.757330 4.618875 4.281154 5.370305 3.815891 15 H 4.441313 5.329230 4.827716 5.899170 4.203620 16 H 4.441223 5.329107 4.827687 5.899137 4.203663 17 S 3.969561 4.477567 4.969033 5.993513 4.969033 18 O 4.827849 5.254249 5.832636 6.829218 5.832636 19 O 4.828100 5.254480 5.832940 6.829543 5.832940 6 7 8 9 10 6 H 0.000000 7 C 2.158646 0.000000 8 H 2.486756 1.088428 0.000000 9 C 3.399214 1.393227 2.158937 0.000000 10 C 3.883463 2.437257 3.427745 1.419167 0.000000 11 C 5.370305 3.757330 4.618875 2.460085 1.490547 12 H 5.899137 4.441223 5.329107 3.224973 2.161105 13 H 5.899170 4.441313 5.329230 3.225078 2.161108 14 C 4.704598 2.551857 2.802365 1.490547 2.460085 15 H 4.976498 2.888962 2.869018 2.161108 3.225078 16 H 4.976575 2.889050 2.869195 2.161105 3.224973 17 S 5.993513 3.969561 4.477567 2.604649 2.604649 18 O 6.829218 4.827849 5.254249 3.544397 3.544397 19 O 6.829543 4.828100 5.254480 3.544578 3.544578 11 12 13 14 15 11 C 0.000000 12 H 1.109945 0.000000 13 H 1.109944 1.750366 0.000000 14 C 2.698969 3.482734 3.482914 0.000000 15 H 3.482914 4.400928 4.038103 1.109944 0.000000 16 H 3.482734 4.037636 4.400928 1.109945 1.750366 17 S 1.779478 2.428012 2.428011 1.779478 2.428011 18 O 2.639178 3.417268 2.705072 2.639178 2.705072 19 O 2.639165 2.705026 3.417124 2.639165 3.417124 16 17 18 19 16 H 0.000000 17 S 2.428012 0.000000 18 O 3.417268 1.446446 0.000000 19 O 2.705026 1.446449 2.490873 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000121 1.903614 -1.408974 2 1 0 0.000121 1.908925 -2.497389 3 6 0 0.000140 3.112300 -0.697905 4 1 0 0.000154 4.055831 -1.242499 5 6 0 0.000140 3.112300 0.697905 6 1 0 0.000154 4.055831 1.242499 7 6 0 0.000121 1.903614 1.408974 8 1 0 0.000121 1.908925 2.497389 9 6 0 0.000106 0.698652 0.709584 10 6 0 0.000106 0.698652 -0.709584 11 6 0 0.000106 -0.647550 -1.349485 12 1 0 0.875370 -0.781277 -2.018818 13 1 0 -0.874995 -0.781173 -2.019051 14 6 0 0.000106 -0.647550 1.349485 15 1 0 -0.874995 -0.781173 2.019051 16 1 0 0.875370 -0.781277 2.018818 17 16 0 -0.000144 -1.807478 0.000000 18 8 0 -1.245728 -2.542820 0.000000 19 8 0 1.245145 -2.543324 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275477 0.6758364 0.5999873 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9539862770 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\chelo_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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) = -0.101645199341 A.U. after 2 cycles NFock= 1 Conv=0.89D-09 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881883. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. LinEq1: Iter= 0 NonCon= 36 RMS=2.38D-01 Max=3.88D+00 NDo= 36 AX will form 36 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=4.50D-02 Max=4.87D-01 NDo= 36 LinEq1: Iter= 2 NonCon= 36 RMS=7.39D-03 Max=6.88D-02 NDo= 36 LinEq1: Iter= 3 NonCon= 36 RMS=1.65D-03 Max=1.50D-02 NDo= 36 LinEq1: Iter= 4 NonCon= 36 RMS=5.41D-04 Max=4.09D-03 NDo= 36 LinEq1: Iter= 5 NonCon= 36 RMS=1.47D-04 Max=1.28D-03 NDo= 36 LinEq1: Iter= 6 NonCon= 34 RMS=2.82D-05 Max=3.37D-04 NDo= 36 LinEq1: Iter= 7 NonCon= 29 RMS=6.93D-06 Max=7.00D-05 NDo= 36 LinEq1: Iter= 8 NonCon= 19 RMS=1.10D-06 Max=8.54D-06 NDo= 36 LinEq1: Iter= 9 NonCon= 8 RMS=1.38D-07 Max=9.66D-07 NDo= 36 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-08 Max=1.16D-07 NDo= 36 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 36 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 80.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.17793 -1.11935 -1.04469 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00748 0.02410 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13357 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18792 0.19784 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32223 0.32732 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169645 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.842474 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137210 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848854 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 4.169645 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842474 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.956974 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.956974 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797130 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772866 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 0.772868 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797130 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772868 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772866 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555551 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924198 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 6.924208 Mulliken charges: 1 1 C -0.169645 2 H 0.157526 3 C -0.137210 4 H 0.151146 5 C -0.137210 6 H 0.151146 7 C -0.169645 8 H 0.157526 9 C 0.043026 10 C 0.043026 11 C -0.797130 12 H 0.227134 13 H 0.227132 14 C -0.797130 15 H 0.227132 16 H 0.227134 17 S 2.444449 18 O -0.924198 19 O -0.924208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012119 3 C 0.013936 5 C 0.013936 7 C -0.012119 9 C 0.043026 10 C 0.043026 11 C -0.342864 14 C -0.342864 17 S 2.444449 18 O -0.924198 19 O -0.924208 APT charges: 1 1 C -0.190005 2 H 0.187673 3 C -0.187213 4 H 0.190203 5 C -0.187213 6 H 0.190203 7 C -0.190005 8 H 0.187673 9 C 0.143813 10 C 0.143813 11 C -1.158011 12 H 0.270516 13 H 0.270519 14 C -1.158011 15 H 0.270519 16 H 0.270516 17 S 3.458296 18 O -1.256590 19 O -1.256611 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002332 3 C 0.002990 5 C 0.002990 7 C -0.002332 9 C 0.143813 10 C 0.143813 11 C -0.616975 14 C -0.616975 17 S 3.458296 18 O -1.256590 19 O -1.256611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= 5.0184 Z= 0.0000 Tot= 5.0184 N-N= 3.409539862770D+02 E-N=-6.097499852717D+02 KE=-3.445632036537D+01 Symmetry A' KE=-2.210929392943D+01 Symmetry A" KE=-1.234702643594D+01 Exact polarizability: 44.200 0.000 112.242 0.000 0.000 85.578 Approx polarizability: 34.355 -0.001 83.321 0.000 0.000 76.631 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5066 -1.0968 -0.2210 -0.0094 0.4145 0.7618 Low frequencies --- 51.5840 127.8626 230.4208 Diagonal vibrational polarizability: 100.3529561 45.6453616 41.5344120 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 51.5840 127.8626 230.4208 Red. masses -- 5.0466 3.8458 3.5026 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 6.9440 0.0000 11.8049 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.22 0.00 0.00 0.16 0.00 0.00 2 1 0.03 0.00 0.00 0.39 0.00 0.00 0.27 0.00 0.00 3 6 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 4 1 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 0.00 0.00 5 6 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 6 1 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 0.00 0.00 7 6 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 8 1 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 0.00 0.00 9 6 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 0.00 0.00 10 6 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 11 6 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 12 1 -0.33 -0.01 -0.14 -0.23 -0.07 -0.13 -0.19 -0.15 -0.13 13 1 -0.33 0.01 0.14 -0.23 0.07 0.13 -0.19 0.15 0.13 14 6 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 15 1 -0.33 0.01 -0.14 0.23 -0.07 0.13 -0.19 0.15 -0.13 16 1 -0.33 -0.01 0.14 0.23 0.07 -0.13 -0.19 -0.15 0.13 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 18 8 0.13 -0.23 0.00 0.00 0.00 0.18 -0.01 -0.08 0.00 19 8 0.13 0.23 0.00 0.00 0.00 -0.18 -0.01 0.08 0.00 4 5 6 A" A' A" Frequencies -- 263.4131 298.7444 299.2888 Red. masses -- 3.2579 10.8266 5.8766 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0000 13.8221 19.6862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.21 0.03 0.00 0.16 -0.04 2 1 -0.03 0.00 0.00 0.00 0.21 0.03 0.00 0.37 -0.04 3 6 -0.04 0.00 0.00 0.00 0.24 0.00 0.00 0.07 0.16 4 1 -0.09 0.00 0.00 0.00 0.22 -0.02 0.00 0.14 0.28 5 6 0.04 0.00 0.00 0.00 0.24 0.00 0.00 -0.07 0.16 6 1 0.09 0.00 0.00 0.00 0.22 0.02 0.00 -0.14 0.28 7 6 0.02 0.00 0.00 0.00 0.21 -0.03 0.00 -0.16 -0.04 8 1 0.03 0.00 0.00 0.00 0.21 -0.03 0.00 -0.37 -0.04 9 6 -0.03 0.00 0.00 0.00 0.17 -0.01 0.00 -0.03 -0.25 10 6 0.03 0.00 0.00 0.00 0.17 0.01 0.00 0.03 -0.25 11 6 0.18 0.00 0.00 0.00 0.08 0.12 0.00 -0.05 -0.16 12 1 0.38 0.03 0.24 0.00 0.10 0.11 0.00 -0.10 -0.13 13 1 0.38 -0.03 -0.24 0.00 0.10 0.11 0.00 -0.10 -0.13 14 6 -0.18 0.00 0.00 0.00 0.08 -0.12 0.00 0.05 -0.16 15 1 -0.38 0.03 -0.24 0.00 0.10 -0.11 0.00 0.10 -0.13 16 1 -0.38 -0.03 0.24 0.00 0.10 -0.11 0.00 0.10 -0.13 17 16 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.22 0.16 -0.42 0.00 0.00 0.00 0.23 19 8 0.00 0.00 -0.22 -0.16 -0.42 0.00 0.00 0.00 0.23 7 8 9 A' A' A" Frequencies -- 324.9461 404.0059 450.0246 Red. masses -- 2.6821 2.5577 6.7349 Frc consts -- 0.1669 0.2460 0.8036 IR Inten -- 7.3933 14.1430 154.1367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.17 0.00 0.00 0.00 0.11 -0.08 2 1 -0.03 0.00 0.00 0.57 0.00 0.00 0.00 0.23 -0.08 3 6 0.01 0.00 0.00 -0.05 0.00 0.00 0.00 0.05 0.05 4 1 0.04 0.00 0.00 -0.12 0.00 0.00 0.00 0.11 0.15 5 6 0.01 0.00 0.00 -0.05 0.00 0.00 0.00 -0.05 0.05 6 1 0.04 0.00 0.00 -0.12 0.00 0.00 0.00 -0.11 0.15 7 6 -0.01 0.00 0.00 0.17 0.00 0.00 0.00 -0.11 -0.08 8 1 -0.03 0.00 0.00 0.57 0.00 0.00 0.00 -0.23 -0.08 9 6 0.01 0.00 0.00 -0.20 0.00 0.00 0.00 -0.02 -0.18 10 6 0.01 0.00 0.00 -0.20 0.00 0.00 0.00 0.02 -0.18 11 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.13 12 1 0.36 -0.01 0.30 0.12 0.13 0.12 0.00 -0.30 0.17 13 1 0.36 0.01 -0.30 0.12 -0.13 -0.12 0.00 -0.30 0.17 14 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.13 15 1 0.36 0.01 0.30 0.12 -0.13 0.12 0.00 0.30 0.17 16 1 0.36 -0.01 -0.30 0.12 0.13 -0.12 0.00 0.30 0.17 17 16 -0.12 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.27 18 8 -0.02 -0.17 0.00 0.01 0.02 0.00 0.00 0.00 -0.23 19 8 -0.02 0.17 0.00 0.01 -0.02 0.00 0.00 0.00 -0.23 10 11 12 A" A' A" Frequencies -- 454.9702 495.8792 535.1907 Red. masses -- 2.3523 12.6012 6.0898 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 138.0088 1.5841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.00 -0.13 -0.16 0.00 -0.18 0.10 2 1 -0.20 0.00 0.00 0.00 -0.14 -0.15 0.00 -0.04 0.10 3 6 0.19 0.00 0.00 0.00 -0.25 0.00 0.00 -0.20 0.17 4 1 0.56 0.00 0.00 0.00 -0.19 0.09 0.00 -0.28 0.00 5 6 -0.19 0.00 0.00 0.00 -0.25 0.00 0.00 0.20 0.17 6 1 -0.56 0.00 0.00 0.00 -0.19 -0.09 0.00 0.28 0.00 7 6 0.09 0.00 0.00 0.00 -0.13 0.16 0.00 0.18 0.10 8 1 0.20 0.00 0.00 0.00 -0.14 0.15 0.00 0.04 0.10 9 6 0.13 0.00 0.00 0.00 0.01 0.01 0.00 0.22 -0.05 10 6 -0.13 0.00 0.00 0.00 0.01 -0.01 0.00 -0.22 -0.05 11 6 0.00 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 12 1 0.13 0.10 0.13 -0.02 0.09 -0.15 -0.01 -0.27 -0.12 13 1 0.13 -0.10 -0.13 0.02 0.09 -0.15 0.01 -0.27 -0.12 14 6 0.00 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 15 1 -0.13 0.10 -0.13 0.02 0.09 0.15 -0.01 0.27 -0.12 16 1 -0.13 -0.10 0.13 -0.02 0.09 0.15 0.01 0.27 -0.12 17 16 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.36 -0.17 0.00 0.00 0.00 -0.06 19 8 0.00 0.00 0.00 -0.36 -0.17 0.00 0.00 0.00 -0.06 13 14 15 A' A" A' Frequencies -- 586.9494 637.9594 796.5477 Red. masses -- 6.5186 2.5558 1.1838 Frc consts -- 1.3231 0.6129 0.4425 IR Inten -- 18.4470 0.0000 43.9376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.31 0.10 0.00 0.00 -0.05 0.00 0.00 2 1 0.00 0.01 0.29 0.41 0.00 0.00 0.39 0.00 0.00 3 6 0.00 0.20 0.02 -0.08 0.00 0.00 -0.06 0.00 0.00 4 1 0.00 0.08 -0.17 -0.23 0.00 0.00 0.56 0.00 0.00 5 6 0.00 0.20 -0.02 0.08 0.00 0.00 -0.06 0.00 0.00 6 1 0.00 0.08 0.17 0.23 0.00 0.00 0.56 0.00 0.00 7 6 0.00 0.00 -0.31 -0.10 0.00 0.00 -0.05 0.00 0.00 8 1 0.00 0.01 -0.29 -0.41 0.00 0.00 0.39 0.00 0.00 9 6 0.00 -0.18 0.00 0.23 0.00 0.00 0.02 0.00 0.00 10 6 0.00 -0.18 0.00 -0.23 0.00 0.00 0.02 0.00 0.00 11 6 0.00 -0.11 -0.20 -0.06 0.00 0.00 0.04 0.00 0.00 12 1 -0.02 -0.16 -0.21 0.15 0.18 0.22 -0.06 -0.06 -0.09 13 1 0.02 -0.16 -0.21 0.15 -0.18 -0.22 -0.06 0.06 0.09 14 6 0.00 -0.11 0.20 0.06 0.00 0.00 0.04 0.00 0.00 15 1 0.02 -0.16 0.21 -0.15 0.18 -0.22 -0.06 0.06 -0.09 16 1 -0.02 -0.16 0.21 -0.15 -0.18 0.22 -0.06 -0.06 0.09 17 16 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.09 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 19 8 -0.09 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 16 17 18 A' A" A" Frequencies -- 797.9479 824.6004 850.1018 Red. masses -- 4.5346 5.8579 6.3761 Frc consts -- 1.7011 2.3468 2.7148 IR Inten -- 40.0594 15.4398 198.9856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.06 0.00 0.05 0.24 0.00 0.05 -0.01 2 1 0.00 -0.04 0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 3 6 0.00 0.03 0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 4 1 0.00 -0.01 -0.06 0.00 0.30 -0.08 0.00 0.13 0.09 5 6 0.00 0.03 -0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 6 1 0.00 -0.01 0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 7 6 0.00 -0.03 -0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 8 1 0.00 -0.04 -0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 9 6 0.00 -0.01 -0.01 0.00 0.09 0.05 0.00 0.00 -0.02 10 6 0.00 -0.01 0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 11 6 0.00 -0.15 0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 12 1 0.02 -0.26 0.32 -0.02 -0.20 -0.13 0.03 -0.25 0.27 13 1 -0.02 -0.26 0.32 0.02 -0.20 -0.13 -0.03 -0.25 0.27 14 6 0.00 -0.15 -0.32 0.00 0.13 -0.14 0.00 0.24 0.30 15 1 -0.02 -0.26 -0.32 -0.02 0.20 -0.13 0.03 0.25 0.27 16 1 0.02 -0.26 -0.32 0.02 0.20 -0.13 -0.03 0.25 0.27 17 16 0.00 0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 18 8 0.07 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 19 8 -0.07 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 19 20 21 A" A' A' Frequencies -- 874.6387 885.0825 900.2079 Red. masses -- 1.4866 2.9394 1.8409 Frc consts -- 0.6700 1.3567 0.8789 IR Inten -- 0.0000 9.9448 60.1107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.00 -0.08 0.17 -0.02 0.00 0.00 2 1 0.42 0.00 0.00 0.00 -0.26 0.16 0.07 0.00 0.00 3 6 -0.03 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 4 1 0.18 0.00 0.00 0.00 -0.13 -0.10 -0.29 0.00 0.00 5 6 0.03 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 6 1 -0.18 0.00 0.00 0.00 -0.13 0.10 -0.29 0.00 0.00 7 6 0.06 0.00 0.00 0.00 -0.08 -0.17 -0.02 0.00 0.00 8 1 -0.42 0.00 0.00 0.00 -0.26 -0.16 0.07 0.00 0.00 9 6 0.06 0.00 0.00 0.00 -0.03 -0.11 -0.05 0.00 0.00 10 6 -0.06 0.00 0.00 0.00 -0.03 0.11 -0.05 0.00 0.00 11 6 0.12 0.00 0.00 0.00 0.17 0.08 0.15 0.00 0.00 12 1 -0.16 0.07 -0.32 0.03 0.37 0.08 -0.18 0.06 -0.39 13 1 -0.16 -0.07 0.32 -0.03 0.37 0.08 -0.18 -0.06 0.39 14 6 -0.12 0.00 0.00 0.00 0.17 -0.08 0.15 0.00 0.00 15 1 0.16 0.07 0.32 -0.03 0.37 -0.08 -0.18 -0.06 -0.39 16 1 0.16 -0.07 -0.32 0.03 0.37 -0.08 -0.18 0.06 0.39 17 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 -0.06 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.06 0.00 22 23 24 A" A' A" Frequencies -- 913.2379 956.4846 983.6271 Red. masses -- 1.4438 1.4839 1.6451 Frc consts -- 0.7094 0.7999 0.9378 IR Inten -- 0.0000 1.8429 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 2 1 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 0.00 0.00 3 6 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 4 1 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 0.00 0.00 5 6 0.05 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 6 1 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 0.00 0.00 7 6 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 8 1 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 0.00 0.00 9 6 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 10 6 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 11 6 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 12 1 0.09 -0.16 0.21 0.03 -0.17 0.10 0.00 0.07 -0.02 13 1 0.09 0.16 -0.21 0.03 0.17 -0.10 0.00 -0.07 0.02 14 6 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 15 1 -0.09 -0.16 -0.21 0.03 0.17 0.10 0.00 0.07 0.02 16 1 -0.09 0.16 0.21 0.03 -0.17 -0.10 0.00 -0.07 -0.02 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 25 26 27 A' A' A" Frequencies -- 1028.4499 1036.0721 1052.4118 Red. masses -- 15.6020 1.2136 1.1907 Frc consts -- 9.7229 0.7676 0.7770 IR Inten -- 428.3593 94.2163 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.04 0.03 0.00 0.00 -0.02 0.00 0.00 2 1 0.00 -0.03 -0.04 -0.16 0.00 0.00 0.08 0.00 0.00 3 6 0.00 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.10 0.14 0.02 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.10 -0.14 0.02 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.08 0.04 0.03 0.00 0.00 0.02 0.00 0.00 8 1 0.00 -0.03 0.04 -0.16 0.00 0.00 -0.08 0.00 0.00 9 6 0.00 -0.03 -0.05 -0.06 0.00 0.00 -0.08 0.00 0.00 10 6 0.00 -0.03 0.05 -0.06 0.00 0.00 0.08 0.00 0.00 11 6 0.00 -0.03 -0.03 0.04 0.00 0.00 -0.04 0.00 0.00 12 1 0.05 0.11 0.07 -0.05 -0.48 0.00 0.04 0.49 -0.02 13 1 -0.05 0.11 0.07 -0.05 0.48 0.00 0.04 -0.49 0.02 14 6 0.00 -0.03 0.03 0.04 0.00 0.00 0.04 0.00 0.00 15 1 -0.05 0.11 -0.07 -0.05 0.48 0.00 -0.04 0.49 0.02 16 1 0.05 0.11 -0.07 -0.05 -0.48 0.00 -0.04 -0.49 -0.02 17 16 0.00 -0.35 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 8 0.50 0.32 0.00 0.03 0.02 0.00 0.00 0.00 0.00 19 8 -0.50 0.32 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 28 29 30 A' A' A" Frequencies -- 1076.2618 1136.9235 1146.4511 Red. masses -- 3.4482 1.4860 1.5242 Frc consts -- 2.3533 1.1317 1.1804 IR Inten -- 73.4049 16.4730 9.9393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 2 1 0.00 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 3 6 0.00 0.06 0.18 0.00 -0.10 0.05 0.00 0.01 0.03 4 1 0.00 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 5 6 0.00 0.06 -0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 6 1 0.00 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 7 6 0.00 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 8 1 0.00 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 9 6 0.00 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 10 6 0.00 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 11 6 0.00 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 12 1 0.01 0.00 0.03 -0.01 0.03 -0.01 -0.05 -0.08 -0.08 13 1 -0.01 0.00 0.03 0.01 0.03 -0.01 0.05 -0.08 -0.08 14 6 0.00 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 15 1 -0.01 0.00 -0.03 0.01 0.03 0.01 -0.05 0.08 -0.08 16 1 0.01 0.00 -0.03 -0.01 0.03 0.01 0.05 0.08 -0.08 17 16 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 8 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A' A" A' Frequencies -- 1185.7045 1204.2378 1209.1239 Red. masses -- 6.3940 1.1304 1.1624 Frc consts -- 5.2963 0.9658 1.0012 IR Inten -- 648.4243 128.9419 29.7820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 2 1 0.01 0.00 0.00 0.00 -0.24 0.01 0.00 -0.11 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 4 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.07 0.16 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 6 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.07 -0.16 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 8 1 0.01 0.00 0.00 0.00 0.24 0.01 0.00 -0.11 -0.01 9 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 11 6 -0.07 0.00 0.00 0.00 0.04 -0.06 0.00 0.05 -0.06 12 1 0.09 -0.33 0.26 0.26 -0.18 0.34 0.27 -0.19 0.35 13 1 0.09 0.33 -0.26 -0.26 -0.18 0.34 -0.27 -0.19 0.35 14 6 -0.07 0.00 0.00 0.00 -0.04 -0.06 0.00 0.05 0.06 15 1 0.09 0.33 0.26 0.26 0.18 0.34 -0.27 -0.19 -0.35 16 1 0.09 -0.33 -0.26 -0.26 0.18 0.34 0.27 -0.19 -0.35 17 16 0.30 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 -0.26 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A" A' A' Frequencies -- 1219.2414 1232.4296 1246.4765 Red. masses -- 1.1973 1.2288 1.3705 Frc consts -- 1.0487 1.0997 1.2546 IR Inten -- 60.0900 116.0529 286.6560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 2 1 0.00 -0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 3 6 0.00 -0.02 0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 4 1 0.00 -0.15 -0.22 0.00 0.25 0.44 0.00 -0.21 -0.26 5 6 0.00 0.02 0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 6 1 0.00 0.15 -0.22 0.00 0.25 -0.44 0.00 -0.21 0.26 7 6 0.00 -0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 8 1 0.00 0.05 0.00 0.00 -0.31 -0.02 0.00 0.05 -0.04 9 6 0.00 -0.07 0.03 0.00 0.02 0.03 0.00 0.03 -0.03 10 6 0.00 0.07 0.03 0.00 0.02 -0.03 0.00 0.03 0.03 11 6 0.00 0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 12 1 -0.18 -0.40 -0.14 -0.16 -0.14 -0.16 -0.15 -0.39 -0.09 13 1 0.18 -0.40 -0.14 0.16 -0.14 -0.16 0.15 -0.39 -0.09 14 6 0.00 -0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 15 1 -0.18 0.40 -0.14 0.16 -0.14 0.16 0.15 -0.39 0.09 16 1 0.18 0.40 -0.14 -0.16 -0.14 0.16 -0.15 -0.39 0.09 17 16 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 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 37 38 39 A" A" A' Frequencies -- 1256.1020 1288.6322 1374.3270 Red. masses -- 1.9387 1.5777 3.9678 Frc consts -- 1.8022 1.5436 4.4155 IR Inten -- 61.8149 0.9994 56.1548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 0.00 -0.07 0.01 0.00 0.09 0.10 2 1 0.00 0.62 -0.04 0.00 0.42 0.01 0.00 -0.48 0.09 3 6 0.00 -0.01 -0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 4 1 0.00 -0.06 -0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 5 6 0.00 0.01 -0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 6 1 0.00 0.06 -0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 7 6 0.00 -0.02 -0.05 0.00 0.07 0.01 0.00 0.09 -0.10 8 1 0.00 -0.62 -0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 9 6 0.00 -0.06 0.14 0.00 0.07 0.00 0.00 0.22 0.01 10 6 0.00 0.06 0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 11 6 0.00 -0.09 -0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 12 1 0.13 -0.03 0.11 -0.02 -0.22 0.04 0.04 0.15 -0.04 13 1 -0.13 -0.03 0.11 0.02 -0.22 0.04 -0.04 0.15 -0.04 14 6 0.00 0.09 -0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 15 1 0.13 0.03 0.11 -0.02 0.22 0.04 -0.04 0.15 0.04 16 1 -0.13 0.03 0.11 0.02 0.22 0.04 0.04 0.15 0.04 17 16 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 40 41 42 A" A' A' Frequencies -- 1498.3826 1519.2448 1642.0203 Red. masses -- 5.1520 5.5944 10.3489 Frc consts -- 6.8150 7.6078 16.4400 IR Inten -- 6.8919 75.9267 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.07 -0.21 2 1 0.00 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 3 6 0.00 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 4 1 0.00 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 5 6 0.00 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 6 1 0.00 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 7 6 0.00 0.07 -0.19 0.00 0.23 0.01 0.00 0.07 0.21 8 1 0.00 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 9 6 0.00 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 10 6 0.00 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 11 6 0.00 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 12 1 0.01 -0.05 0.03 0.02 0.13 0.02 -0.02 -0.09 0.02 13 1 -0.01 -0.05 0.03 -0.02 0.13 0.02 0.02 -0.09 0.02 14 6 0.00 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 15 1 0.01 0.05 0.03 -0.02 0.13 -0.02 0.02 -0.09 -0.02 16 1 -0.01 0.05 0.03 0.02 0.13 -0.02 -0.02 -0.09 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A" A" A' Frequencies -- 1659.9886 2657.8295 2659.1333 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4273 4.5119 4.5217 IR Inten -- 2.9060 0.0000 325.0798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.05 0.01 -0.06 0.00 0.00 -0.06 0.00 0.00 12 1 0.03 -0.03 0.02 0.38 -0.07 -0.32 0.38 -0.07 -0.32 13 1 -0.03 -0.03 0.02 0.38 0.07 0.32 0.38 0.07 0.32 14 6 0.00 -0.05 0.01 0.06 0.00 0.00 -0.06 0.00 0.00 15 1 0.03 0.03 0.02 -0.38 -0.07 0.32 0.38 0.07 -0.32 16 1 -0.03 0.03 0.02 -0.38 0.07 -0.32 0.38 -0.07 0.32 17 16 0.00 0.00 -0.01 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 46 47 48 A" A' A" Frequencies -- 2740.0454 2745.4054 2747.2005 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6440 4.6768 4.7538 IR Inten -- 257.5722 24.6652 4.0458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 2 1 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 4 1 0.00 0.06 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 6 1 0.00 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 7 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 8 1 0.00 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 12 1 0.39 -0.06 -0.29 -0.38 0.06 0.29 0.06 -0.01 -0.05 13 1 -0.39 -0.06 -0.29 0.38 0.06 0.29 -0.06 -0.01 -0.05 14 6 0.00 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 15 1 0.39 0.06 -0.29 0.38 0.06 -0.29 0.06 0.01 -0.05 16 1 -0.39 0.06 -0.29 -0.38 0.06 -0.29 -0.06 0.01 -0.05 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 -- 2753.8312 2758.2979 2767.5509 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8064 4.8661 IR Inten -- 88.8116 329.4004 80.9052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 2 1 0.00 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 3 6 0.00 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 4 1 0.00 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 5 6 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 6 1 0.00 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 7 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 8 1 0.00 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 12 1 -0.06 0.01 0.05 -0.05 0.01 0.04 -0.08 0.01 0.06 13 1 0.06 0.01 0.05 0.05 0.01 0.04 0.08 0.01 0.06 14 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 15 1 0.06 0.01 -0.05 -0.05 -0.01 0.04 0.08 0.01 -0.06 16 1 -0.06 0.01 -0.05 0.05 -0.01 0.04 -0.08 0.01 -0.06 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 -- 714.028532670.381613007.96577 X 0.00006 0.00000 1.00000 Y 1.00000 0.00000 -0.00006 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52755 0.67584 0.59999 Zero-point vibrational energy 357596.6 (Joules/Mol) 85.46765 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.22 183.97 331.52 378.99 429.83 (Kelvin) 430.61 467.52 581.27 647.48 654.60 713.46 770.02 844.49 917.88 1146.05 1148.07 1186.41 1223.11 1258.41 1273.43 1295.20 1313.94 1376.17 1415.22 1479.71 1490.67 1514.18 1548.50 1635.78 1649.49 1705.96 1732.63 1739.66 1754.21 1773.19 1793.40 1807.25 1854.05 1977.35 2155.84 2185.85 2362.50 2388.35 3824.02 3825.89 3942.31 3950.02 3952.60 3962.14 3968.57 3981.88 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101644 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.034 22.335 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176692D-46 -46.752782 -107.652260 Total V=0 0.785896D+16 15.895365 36.600431 Vib (Bot) 0.240756D-60 -60.618424 -139.579079 Vib (Bot) 1 0.400688D+01 0.602806 1.388012 Vib (Bot) 2 0.159526D+01 0.202831 0.467035 Vib (Bot) 3 0.854620D+00 -0.068227 -0.157099 Vib (Bot) 4 0.736121D+00 -0.133051 -0.306360 Vib (Bot) 5 0.637036D+00 -0.195836 -0.450929 Vib (Bot) 6 0.635683D+00 -0.196759 -0.453055 Vib (Bot) 7 0.576784D+00 -0.238987 -0.550287 Vib (Bot) 8 0.439875D+00 -0.356670 -0.821264 Vib (Bot) 9 0.381054D+00 -0.419013 -0.964813 Vib (Bot) 10 0.375395D+00 -0.425511 -0.979775 Vib (Bot) 11 0.332648D+00 -0.478015 -1.100670 Vib (Bot) 12 0.297379D+00 -0.526689 -1.212747 Vib (Bot) 13 0.257808D+00 -0.588703 -1.355540 Vib (V=0) 0.107084D+03 2.029724 4.673612 Vib (V=0) 1 0.453795D+01 0.656860 1.512476 Vib (V=0) 2 0.217178D+01 0.336816 0.775547 Vib (V=0) 3 0.149014D+01 0.173227 0.398869 Vib (V=0) 4 0.138987D+01 0.142975 0.329213 Vib (V=0) 5 0.130982D+01 0.117213 0.269893 Vib (V=0) 6 0.130876D+01 0.116860 0.269080 Vib (V=0) 7 0.126333D+01 0.101518 0.233755 Vib (V=0) 8 0.116595D+01 0.066680 0.153537 Vib (V=0) 9 0.112865D+01 0.052560 0.121023 Vib (V=0) 10 0.112524D+01 0.051244 0.117994 Vib (V=0) 11 0.110055D+01 0.041608 0.095806 Vib (V=0) 12 0.108175D+01 0.034127 0.078581 Vib (V=0) 13 0.106255D+01 0.026350 0.060674 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857289D+06 5.933127 13.661530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000706 0.000002762 0.000000118 2 1 -0.000000465 0.000000859 -0.000000037 3 6 0.000001392 0.000009337 0.000000318 4 1 0.000000280 0.000000568 0.000000010 5 6 0.000001393 -0.000009337 0.000000318 6 1 0.000000280 -0.000000568 0.000000010 7 6 0.000000706 -0.000002762 0.000000118 8 1 -0.000000465 -0.000000859 -0.000000037 9 6 -0.000006862 0.000011927 -0.000002135 10 6 -0.000006862 -0.000011927 -0.000002136 11 6 0.000000065 -0.000016854 0.000002824 12 1 -0.000002134 0.000003013 0.000002909 13 1 -0.000001860 0.000002709 -0.000003127 14 6 0.000000064 0.000016854 0.000002825 15 1 -0.000001859 -0.000002709 -0.000003127 16 1 -0.000002134 -0.000003013 0.000002909 17 16 0.000025970 0.000000000 -0.000001747 18 8 -0.000004129 0.000000000 -0.000001258 19 8 -0.000004085 0.000000000 0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025970 RMS 0.000005877 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013170 RMS 0.000002706 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06599 0.07698 0.07738 Eigenvalues --- 0.08942 0.09143 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16737 0.21593 0.22426 0.24284 0.25032 Eigenvalues --- 0.25134 0.26293 0.26405 0.27467 0.28071 Eigenvalues --- 0.28309 0.28532 0.36961 0.39099 0.46344 Eigenvalues --- 0.46739 0.51634 0.52343 0.53743 0.54467 Eigenvalues --- 0.68758 Angle between quadratic step and forces= 80.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011438 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R2 2.65003 0.00000 0.00000 0.00001 0.00001 2.65004 R3 2.63282 0.00000 0.00000 -0.00002 -0.00002 2.63280 R4 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R5 2.63770 -0.00001 0.00000 -0.00003 -0.00003 2.63767 R6 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R7 2.65003 0.00000 0.00000 0.00001 0.00001 2.65004 R8 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R9 2.63282 0.00000 0.00000 -0.00002 -0.00002 2.63280 R10 2.68184 0.00001 0.00000 0.00003 0.00003 2.68187 R11 2.81673 0.00001 0.00000 0.00001 0.00001 2.81674 R12 2.81673 0.00001 0.00000 0.00001 0.00001 2.81674 R13 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R14 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R15 3.36273 0.00001 0.00000 0.00006 0.00006 3.36278 R16 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R17 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R18 3.36273 0.00001 0.00000 0.00006 0.00006 3.36278 R19 2.73339 0.00000 0.00000 -0.00001 -0.00001 2.73338 R20 2.73339 0.00000 0.00000 -0.00002 -0.00002 2.73338 A1 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A2 2.10158 0.00000 0.00000 0.00001 0.00001 2.10158 A3 2.08392 0.00000 0.00000 0.00001 0.00001 2.08393 A4 2.08635 0.00000 0.00000 -0.00001 -0.00001 2.08634 A5 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A6 2.09427 0.00000 0.00000 0.00000 0.00000 2.09428 A7 2.09427 0.00000 0.00000 0.00000 0.00000 2.09428 A8 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A9 2.08635 0.00000 0.00000 -0.00001 -0.00001 2.08634 A10 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A11 2.08392 0.00000 0.00000 0.00001 0.00001 2.08393 A12 2.10158 0.00000 0.00000 0.00001 0.00001 2.10158 A13 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A14 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A15 2.01452 0.00000 0.00000 0.00000 0.00000 2.01453 A16 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A17 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A18 2.01452 0.00000 0.00000 0.00000 0.00000 2.01453 A19 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94732 A20 1.94734 0.00000 0.00000 -0.00002 -0.00002 1.94732 A21 1.83708 0.00000 0.00000 0.00000 0.00000 1.83707 A22 1.81671 0.00000 0.00000 0.00003 0.00003 1.81673 A23 1.95940 0.00000 0.00000 0.00000 0.00000 1.95940 A24 1.95940 0.00000 0.00000 0.00000 0.00000 1.95940 A25 1.94734 0.00000 0.00000 -0.00002 -0.00002 1.94732 A26 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94732 A27 1.83708 0.00000 0.00000 0.00000 0.00000 1.83707 A28 1.81671 0.00000 0.00000 0.00003 0.00003 1.81673 A29 1.95940 0.00000 0.00000 0.00000 0.00000 1.95940 A30 1.95940 0.00000 0.00000 0.00000 0.00000 1.95940 A31 1.72159 0.00000 0.00000 -0.00001 -0.00001 1.72158 A32 1.90869 0.00000 0.00000 -0.00002 -0.00002 1.90867 A33 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A34 1.90869 0.00000 0.00000 -0.00002 -0.00002 1.90867 A35 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A36 2.07459 0.00000 0.00000 0.00004 0.00004 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 1.01186 0.00000 0.00000 0.00014 0.00014 1.01201 D26 -1.01213 0.00000 0.00000 0.00012 0.00012 -1.01201 D27 3.14146 0.00000 0.00000 0.00013 0.00013 3.14159 D28 -2.12974 0.00000 0.00000 0.00016 0.00016 -2.12959 D29 2.12945 0.00000 0.00000 0.00014 0.00014 2.12959 D30 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D31 1.01213 0.00000 0.00000 -0.00012 -0.00012 1.01201 D32 -1.01186 0.00000 0.00000 -0.00014 -0.00014 -1.01201 D33 -3.14146 0.00000 0.00000 -0.00013 -0.00013 -3.14159 D34 -2.12945 0.00000 0.00000 -0.00014 -0.00014 -2.12959 D35 2.12974 0.00000 0.00000 -0.00016 -0.00016 2.12959 D36 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D37 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D38 1.99172 0.00000 0.00000 0.00017 0.00017 1.99189 D39 -1.99210 0.00000 0.00000 0.00021 0.00021 -1.99189 D40 2.12156 0.00000 0.00000 0.00019 0.00019 2.12175 D41 -2.16970 0.00000 0.00000 0.00016 0.00016 -2.16954 D42 0.12966 0.00000 0.00000 0.00019 0.00019 0.12985 D43 -2.12197 0.00000 0.00000 0.00022 0.00022 -2.12175 D44 -0.13005 0.00000 0.00000 0.00019 0.00019 -0.12985 D45 2.16932 0.00000 0.00000 0.00023 0.00023 2.16954 D46 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D47 -1.99172 0.00000 0.00000 -0.00017 -0.00017 -1.99189 D48 1.99210 0.00000 0.00000 -0.00021 -0.00021 1.99189 D49 2.12197 0.00000 0.00000 -0.00022 -0.00022 2.12175 D50 0.13005 0.00000 0.00000 -0.00019 -0.00019 0.12985 D51 -2.16932 0.00000 0.00000 -0.00023 -0.00023 -2.16954 D52 -2.12156 0.00000 0.00000 -0.00019 -0.00019 -2.12175 D53 2.16970 0.00000 0.00000 -0.00016 -0.00016 2.16954 D54 -0.12966 0.00000 0.00000 -0.00019 -0.00019 -0.12985 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000460 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-2.248898D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4023 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3932 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0894 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3958 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0894 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4023 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0884 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3932 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4192 -DE/DX = 0.0 ! ! R11 R(9,14) 1.4905 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4905 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1099 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1099 -DE/DX = 0.0 ! ! R15 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1099 -DE/DX = 0.0 ! ! R18 R(14,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1887 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.4116 -DE/DX = 0.0 ! ! A3 A(3,1,10) 119.3998 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.5388 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.4683 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.993 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.993 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.4683 -DE/DX = 0.0 ! ! A9 A(6,5,7) 119.5388 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.1887 -DE/DX = 0.0 ! ! A11 A(5,7,9) 119.3998 -DE/DX = 0.0 ! ! A12 A(8,7,9) 120.4116 -DE/DX = 0.0 ! ! A13 A(7,9,10) 120.132 -DE/DX = 0.0 ! ! A14 A(7,9,14) 124.4445 -DE/DX = 0.0 ! ! A15 A(10,9,14) 115.4235 -DE/DX = 0.0 ! ! A16 A(1,10,9) 120.132 -DE/DX = 0.0 ! ! A17 A(1,10,11) 124.4445 -DE/DX = 0.0 ! ! A18 A(9,10,11) 115.4235 -DE/DX = 0.0 ! ! A19 A(10,11,12) 111.5738 -DE/DX = 0.0 ! ! A20 A(10,11,13) 111.5741 -DE/DX = 0.0 ! ! A21 A(10,11,17) 105.2567 -DE/DX = 0.0 ! ! A22 A(12,11,13) 104.0897 -DE/DX = 0.0 ! ! A23 A(12,11,17) 112.2651 -DE/DX = 0.0 ! ! A24 A(13,11,17) 112.2651 -DE/DX = 0.0 ! ! A25 A(9,14,15) 111.5741 -DE/DX = 0.0 ! ! A26 A(9,14,16) 111.5738 -DE/DX = 0.0 ! ! A27 A(9,14,17) 105.2567 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.0897 -DE/DX = 0.0 ! ! A29 A(15,14,17) 112.2651 -DE/DX = 0.0 ! ! A30 A(16,14,17) 112.2651 -DE/DX = 0.0 ! ! A31 A(11,17,14) 98.6396 -DE/DX = 0.0 ! ! A32 A(11,17,18) 109.3599 -DE/DX = 0.0 ! ! A33 A(11,17,19) 109.3589 -DE/DX = 0.0 ! ! A34 A(14,17,18) 109.3599 -DE/DX = 0.0 ! ! A35 A(14,17,19) 109.3589 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8652 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -180.0 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 179.9999 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,10,9) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) 0.0008 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 0.0001 -DE/DX = 0.0 ! ! D8 D(3,1,10,11) 180.001 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 180.0 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 180.0 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) 0.0001 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 0.0 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) 180.0001 -DE/DX = 0.0 ! ! D17 D(5,7,9,10) -0.0001 -DE/DX = 0.0 ! ! D18 D(5,7,9,14) -180.001 -DE/DX = 0.0 ! ! D19 D(8,7,9,10) -180.0 -DE/DX = 0.0 ! ! D20 D(8,7,9,14) -0.0008 -DE/DX = 0.0 ! ! D21 D(7,9,10,1) 0.0 -DE/DX = 0.0 ! ! D22 D(7,9,10,11) -180.0007 -DE/DX = 0.0 ! ! D23 D(14,9,10,1) 180.0007 -DE/DX = 0.0 ! ! D24 D(14,9,10,11) 0.0 -DE/DX = 0.0 ! ! D25 D(7,9,14,15) 57.9755 -DE/DX = 0.0 ! ! D26 D(7,9,14,16) -57.9908 -DE/DX = 0.0 ! ! D27 D(7,9,14,17) 179.9924 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -122.0252 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 122.0084 -DE/DX = 0.0 ! ! D30 D(10,9,14,17) -0.0083 -DE/DX = 0.0 ! ! D31 D(1,10,11,12) 57.9908 -DE/DX = 0.0 ! ! D32 D(1,10,11,13) -57.9755 -DE/DX = 0.0 ! ! D33 D(1,10,11,17) -179.9924 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) -122.0084 -DE/DX = 0.0 ! ! D35 D(9,10,11,13) 122.0252 -DE/DX = 0.0 ! ! D36 D(9,10,11,17) 0.0083 -DE/DX = 0.0 ! ! D37 D(10,11,17,14) -0.0116 -DE/DX = 0.0 ! ! D38 D(10,11,17,18) 114.1172 -DE/DX = 0.0 ! ! D39 D(10,11,17,19) -114.139 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) 121.5564 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) -124.3148 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) 7.4289 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) -121.5799 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) -7.4511 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) 124.2926 -DE/DX = 0.0 ! ! D46 D(9,14,17,11) 0.0116 -DE/DX = 0.0 ! ! D47 D(9,14,17,18) -114.1172 -DE/DX = 0.0 ! ! D48 D(9,14,17,19) 114.139 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 121.5799 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) 7.4511 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -124.2926 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) -121.5564 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) 124.3148 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 16:11:49 2018.