Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9232. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Oct-2016 ****************************************** %chk=H:\yr3 comp lab\cheltropic ts pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.81106 0.34562 0. O -1.50537 0.3485 0.56832 O -3.21788 0.34327 -1.3625 C -6.4161 1.76233 0.45001 C -5.27082 1.08125 1.05118 C -5.27117 -0.38771 1.0522 C -6.41659 -1.06891 0.45128 C -7.45695 -0.37926 -0.0687 C -7.45677 1.07259 -0.06925 H -6.39915 2.85224 0.4521 H -6.3999 -2.15882 0.45391 H -8.31906 -0.88415 -0.50354 H -8.31889 1.57738 -0.50415 C -4.15143 -1.07452 1.4215 C -4.15031 1.76771 1.41894 H -3.42175 1.42146 2.14546 H -4.04312 2.82801 1.21985 H -3.42263 -0.72768 2.14732 H -4.04525 -2.13527 1.22401 Add virtual bond connecting atoms C14 and S1 Dist= 4.56D+00. Add virtual bond connecting atoms C15 and S1 Dist= 4.56D+00. Add virtual bond connecting atoms H16 and S1 Dist= 4.68D+00. Add virtual bond connecting atoms H18 and S1 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.424 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4219 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.4154 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.4144 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.4766 calculate D2E/DX2 analytically ! ! R6 R(1,18) 2.4773 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4618 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.3522 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.469 calculate D2E/DX2 analytically ! ! R11 R(5,15) 1.3646 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4619 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.3645 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3522 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.09 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4518 calculate D2E/DX2 analytically ! ! R17 R(8,12) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0855 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0842 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0856 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.1465 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 105.9699 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 105.8348 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 83.0781 calculate D2E/DX2 analytically ! ! A5 A(2,1,18) 83.1827 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 113.8397 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 113.9168 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 139.4872 calculate D2E/DX2 analytically ! ! A9 A(3,1,18) 139.3954 calculate D2E/DX2 analytically ! ! A10 A(14,1,15) 72.0986 calculate D2E/DX2 analytically ! ! A11 A(14,1,16) 66.9669 calculate D2E/DX2 analytically ! ! A12 A(15,1,18) 66.973 calculate D2E/DX2 analytically ! ! A13 A(16,1,18) 51.4221 calculate D2E/DX2 analytically ! ! A14 A(5,4,9) 121.5496 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 116.9285 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 121.5165 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 117.7755 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 121.3182 calculate D2E/DX2 analytically ! ! A19 A(6,5,15) 120.2035 calculate D2E/DX2 analytically ! ! A20 A(5,6,7) 117.7667 calculate D2E/DX2 analytically ! ! A21 A(5,6,14) 120.2208 calculate D2E/DX2 analytically ! ! A22 A(7,6,14) 121.3103 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 121.5507 calculate D2E/DX2 analytically ! ! A24 A(6,7,11) 116.9314 calculate D2E/DX2 analytically ! ! A25 A(8,7,11) 121.5127 calculate D2E/DX2 analytically ! ! A26 A(7,8,9) 120.6696 calculate D2E/DX2 analytically ! ! A27 A(7,8,12) 121.7283 calculate D2E/DX2 analytically ! ! A28 A(9,8,12) 117.6016 calculate D2E/DX2 analytically ! ! A29 A(4,9,8) 120.6672 calculate D2E/DX2 analytically ! ! A30 A(4,9,13) 121.7299 calculate D2E/DX2 analytically ! ! A31 A(8,9,13) 117.6025 calculate D2E/DX2 analytically ! ! A32 A(1,14,6) 90.0089 calculate D2E/DX2 analytically ! ! A33 A(1,14,19) 114.4373 calculate D2E/DX2 analytically ! ! A34 A(6,14,18) 124.8273 calculate D2E/DX2 analytically ! ! A35 A(6,14,19) 121.5691 calculate D2E/DX2 analytically ! ! A36 A(18,14,19) 111.6334 calculate D2E/DX2 analytically ! ! A37 A(1,15,5) 90.0452 calculate D2E/DX2 analytically ! ! A38 A(1,15,17) 114.4116 calculate D2E/DX2 analytically ! ! A39 A(5,15,16) 124.8201 calculate D2E/DX2 analytically ! ! A40 A(5,15,17) 121.5805 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 111.6217 calculate D2E/DX2 analytically ! ! D1 D(2,1,14,6) 153.3641 calculate D2E/DX2 analytically ! ! D2 D(2,1,14,19) -81.5284 calculate D2E/DX2 analytically ! ! D3 D(3,1,14,6) -57.3601 calculate D2E/DX2 analytically ! ! D4 D(3,1,14,19) 67.7474 calculate D2E/DX2 analytically ! ! D5 D(15,1,14,6) 51.4868 calculate D2E/DX2 analytically ! ! D6 D(15,1,14,19) 176.5943 calculate D2E/DX2 analytically ! ! D7 D(16,1,14,6) 78.3086 calculate D2E/DX2 analytically ! ! D8 D(16,1,14,19) -156.5839 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,5) -153.5411 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,17) 81.3264 calculate D2E/DX2 analytically ! ! D11 D(3,1,15,5) 57.2644 calculate D2E/DX2 analytically ! ! D12 D(3,1,15,17) -67.8681 calculate D2E/DX2 analytically ! ! D13 D(14,1,15,5) -51.4822 calculate D2E/DX2 analytically ! ! D14 D(14,1,15,17) -176.6147 calculate D2E/DX2 analytically ! ! D15 D(18,1,15,5) -78.2921 calculate D2E/DX2 analytically ! ! D16 D(18,1,15,17) 156.5754 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 1.1416 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,15) 171.5517 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) -179.6918 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,15) -9.2817 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) -1.1967 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,13) 179.0389 calculate D2E/DX2 analytically ! ! D23 D(10,4,9,8) 179.6749 calculate D2E/DX2 analytically ! ! D24 D(10,4,9,13) -0.0895 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) 0.0313 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,14) 170.5553 calculate D2E/DX2 analytically ! ! D27 D(15,5,6,7) -170.4902 calculate D2E/DX2 analytically ! ! D28 D(15,5,6,14) 0.0338 calculate D2E/DX2 analytically ! ! D29 D(4,5,15,1) -123.1298 calculate D2E/DX2 analytically ! ! D30 D(4,5,15,16) 158.562 calculate D2E/DX2 analytically ! ! D31 D(4,5,15,17) -4.0766 calculate D2E/DX2 analytically ! ! D32 D(6,5,15,1) 47.0502 calculate D2E/DX2 analytically ! ! D33 D(6,5,15,16) -31.258 calculate D2E/DX2 analytically ! ! D34 D(6,5,15,17) 166.1034 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,8) -1.1843 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,11) 179.6331 calculate D2E/DX2 analytically ! ! D37 D(14,6,7,8) -171.5993 calculate D2E/DX2 analytically ! ! D38 D(14,6,7,11) 9.218 calculate D2E/DX2 analytically ! ! D39 D(5,6,14,1) -47.0662 calculate D2E/DX2 analytically ! ! D40 D(5,6,14,18) 31.2066 calculate D2E/DX2 analytically ! ! D41 D(5,6,14,19) -166.1212 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,1) 123.1164 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,18) -158.6108 calculate D2E/DX2 analytically ! ! D44 D(7,6,14,19) 4.0613 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,9) 1.196 calculate D2E/DX2 analytically ! ! D46 D(6,7,8,12) -179.0489 calculate D2E/DX2 analytically ! ! D47 D(11,7,8,9) -179.6588 calculate D2E/DX2 analytically ! ! D48 D(11,7,8,12) 0.0963 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,4) 0.0118 calculate D2E/DX2 analytically ! ! D50 D(7,8,9,13) 179.7857 calculate D2E/DX2 analytically ! ! D51 D(12,8,9,4) -179.7531 calculate D2E/DX2 analytically ! ! D52 D(12,8,9,13) 0.0208 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.811060 0.345622 0.000000 2 8 0 -1.505372 0.348500 0.568317 3 8 0 -3.217877 0.343266 -1.362495 4 6 0 -6.416100 1.762328 0.450006 5 6 0 -5.270817 1.081248 1.051175 6 6 0 -5.271168 -0.387706 1.052199 7 6 0 -6.416593 -1.068908 0.451277 8 6 0 -7.456949 -0.379257 -0.068700 9 6 0 -7.456768 1.072587 -0.069250 10 1 0 -6.399146 2.852235 0.452097 11 1 0 -6.399900 -2.158816 0.453910 12 1 0 -8.319058 -0.884151 -0.503541 13 1 0 -8.318893 1.577376 -0.504153 14 6 0 -4.151431 -1.074525 1.421504 15 6 0 -4.150309 1.767709 1.418937 16 1 0 -3.421754 1.421463 2.145455 17 1 0 -4.043124 2.828006 1.219853 18 1 0 -3.422631 -0.727684 2.147322 19 1 0 -4.045250 -2.135269 1.224014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424013 0.000000 3 O 1.421935 2.580840 0.000000 4 C 3.899471 5.111571 3.940498 0.000000 5 C 2.774260 3.866348 3.253457 1.461830 0.000000 6 C 2.774351 3.867475 3.252856 2.509213 1.468954 7 C 3.899284 5.113007 3.939009 2.831236 2.509153 8 C 4.702601 6.029651 4.490621 2.436967 2.857686 9 C 4.702752 6.029088 4.491391 1.352168 2.456381 10 H 4.400212 5.498292 4.439385 1.090041 2.183670 11 H 4.399775 5.500557 4.436779 3.921179 3.482753 12 H 5.666034 7.006756 5.316616 3.396226 3.946100 13 H 5.666358 7.006026 5.317908 2.136644 3.457738 14 C 2.415385 3.123229 3.260722 3.757695 2.457138 15 C 2.414395 3.119840 3.261109 2.464278 1.364557 16 H 2.476562 2.703911 3.675566 3.457867 2.175369 17 H 3.027912 3.607303 3.677429 2.712812 2.141692 18 H 2.477296 2.706901 3.675279 4.247576 2.808837 19 H 3.029233 3.612482 3.676644 4.627232 3.446428 6 7 8 9 10 6 C 0.000000 7 C 1.461897 0.000000 8 C 2.456446 1.352159 0.000000 9 C 2.857788 2.436989 1.451844 0.000000 10 H 3.482768 3.921182 3.439872 2.134833 0.000000 11 H 2.183762 1.090039 2.134784 3.439859 5.011051 12 H 3.457805 2.136630 1.089604 2.181966 4.308119 13 H 3.946189 3.396235 2.181967 1.089593 2.495017 14 C 1.364521 2.464210 3.691958 4.213987 4.627247 15 C 2.456957 3.757500 4.213834 3.691960 2.677358 16 H 2.808671 4.247499 4.942456 4.616056 3.712066 17 H 3.446303 4.627094 4.858097 4.049228 2.478079 18 H 2.175309 3.457862 4.616046 4.942512 4.954720 19 H 2.141582 2.712474 4.048997 4.858120 5.568831 11 12 13 14 15 11 H 0.000000 12 H 2.494925 0.000000 13 H 4.308080 2.461527 0.000000 14 C 2.677226 4.594688 5.301742 0.000000 15 C 4.627044 5.301580 4.594736 2.842235 0.000000 16 H 4.954702 6.026327 5.570162 2.699350 1.085591 17 H 5.568613 5.918936 4.776868 3.909238 1.084137 18 H 3.712131 5.570148 6.026359 1.085477 2.699453 19 H 2.477497 4.776524 5.918980 1.084184 3.909254 16 17 18 19 16 H 0.000000 17 H 1.794771 0.000000 18 H 2.149148 3.726680 0.000000 19 H 3.726680 4.963277 1.794839 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.810230 -0.000720 0.392323 2 8 0 -3.115918 0.002158 -0.175994 3 8 0 -1.403413 -0.003076 1.754818 4 6 0 1.794810 1.415986 -0.057683 5 6 0 0.649527 0.734906 -0.658852 6 6 0 0.649878 -0.734048 -0.659876 7 6 0 1.795303 -1.415250 -0.058954 8 6 0 2.835659 -0.725599 0.461023 9 6 0 2.835478 0.726245 0.461573 10 1 0 1.777856 2.505893 -0.059774 11 1 0 1.778610 -2.505158 -0.061587 12 1 0 3.697768 -1.230493 0.895864 13 1 0 3.697603 1.231034 0.896476 14 6 0 -0.469859 -1.420867 -1.029181 15 6 0 -0.470981 1.421367 -1.026614 16 1 0 -1.199536 1.075121 -1.753132 17 1 0 -0.578166 2.481664 -0.827530 18 1 0 -1.198659 -1.074026 -1.754999 19 1 0 -0.576040 -2.481611 -0.831691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9652879 0.7026004 0.6585947 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4499446680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.337098346523E-02 A.U. after 21 cycles NFock= 20 Conv=0.46D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.58D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=5.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=7.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.23D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.51D-08 Max=8.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17771 -1.10861 -1.09356 -1.03206 -0.99916 Alpha occ. eigenvalues -- -0.91209 -0.85715 -0.78160 -0.73616 -0.73048 Alpha occ. eigenvalues -- -0.64134 -0.62073 -0.60284 -0.55247 -0.55195 Alpha occ. eigenvalues -- -0.54188 -0.53783 -0.53220 -0.52026 -0.51012 Alpha occ. eigenvalues -- -0.48268 -0.46623 -0.44239 -0.43321 -0.43019 Alpha occ. eigenvalues -- -0.41466 -0.40220 -0.33028 -0.33011 Alpha virt. eigenvalues -- -0.05193 -0.01476 0.01808 0.02739 0.04213 Alpha virt. eigenvalues -- 0.08161 0.10431 0.12883 0.13296 0.14571 Alpha virt. eigenvalues -- 0.15822 0.17136 0.17777 0.18414 0.19731 Alpha virt. eigenvalues -- 0.19780 0.20289 0.20420 0.20853 0.21373 Alpha virt. eigenvalues -- 0.21489 0.21489 0.22113 0.29422 0.29918 Alpha virt. eigenvalues -- 0.30540 0.30947 0.34280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.726035 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.656150 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.627198 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174002 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.942048 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.942185 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.173843 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.124078 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.123920 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844087 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844106 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849586 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849600 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.403550 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.403765 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823489 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834371 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823595 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834392 Mulliken charges: 1 1 S 1.273965 2 O -0.656150 3 O -0.627198 4 C -0.174002 5 C 0.057952 6 C 0.057815 7 C -0.173843 8 C -0.124078 9 C -0.123920 10 H 0.155913 11 H 0.155894 12 H 0.150414 13 H 0.150400 14 C -0.403550 15 C -0.403765 16 H 0.176511 17 H 0.165629 18 H 0.176405 19 H 0.165608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.273965 2 O -0.656150 3 O -0.627198 4 C -0.018089 5 C 0.057952 6 C 0.057815 7 C -0.017949 8 C 0.026336 9 C 0.026480 14 C -0.061537 15 C -0.061625 APT charges: 1 1 S 1.273965 2 O -0.656150 3 O -0.627198 4 C -0.174002 5 C 0.057952 6 C 0.057815 7 C -0.173843 8 C -0.124078 9 C -0.123920 10 H 0.155913 11 H 0.155894 12 H 0.150414 13 H 0.150400 14 C -0.403550 15 C -0.403765 16 H 0.176511 17 H 0.165629 18 H 0.176405 19 H 0.165608 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.273965 2 O -0.656150 3 O -0.627198 4 C -0.018089 5 C 0.057952 6 C 0.057815 7 C -0.017949 8 C 0.026336 9 C 0.026480 14 C -0.061537 15 C -0.061625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2740 Y= -0.0015 Z= -1.8972 Tot= 3.7840 N-N= 3.374499446680D+02 E-N=-6.030133431028D+02 KE=-3.433552981129D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.685 -0.054 79.266 32.466 -0.022 56.401 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.006919636 -0.000006676 -0.007266478 2 8 0.000042657 -0.000020862 0.000009967 3 8 -0.000014956 0.000005793 -0.000073349 4 6 -0.000014343 0.000018658 -0.000005981 5 6 0.000040726 -0.000008504 0.000012430 6 6 -0.000023913 -0.000017329 0.000002007 7 6 0.000006382 -0.000008331 -0.000002594 8 6 0.000001757 0.000010546 -0.000006447 9 6 0.000005220 -0.000010581 0.000012032 10 1 -0.000001515 -0.000007020 -0.000007483 11 1 -0.000001256 0.000006657 0.000007353 12 1 -0.000000246 -0.000002848 0.000001962 13 1 -0.000001030 0.000005530 -0.000004631 14 6 -0.003486504 -0.003682008 0.003662681 15 6 -0.003482684 0.003680472 0.003703074 16 1 -0.000005610 -0.000006555 -0.000031743 17 1 -0.000009814 0.000010985 -0.000002693 18 1 0.000020580 0.000020423 -0.000012757 19 1 0.000004914 0.000011648 0.000002649 ------------------------------------------------------------------- Cartesian Forces: Max 0.007266478 RMS 0.001773160 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004585747 RMS 0.000706244 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01856 0.00485 0.00565 0.00678 0.00813 Eigenvalues --- 0.00852 0.01048 0.01297 0.01492 0.01587 Eigenvalues --- 0.01698 0.01955 0.02002 0.02224 0.02297 Eigenvalues --- 0.02547 0.02864 0.03010 0.03163 0.03481 Eigenvalues --- 0.03515 0.04185 0.06487 0.07907 0.10113 Eigenvalues --- 0.10362 0.10913 0.11041 0.11056 0.11405 Eigenvalues --- 0.14738 0.14832 0.15979 0.22870 0.23492 Eigenvalues --- 0.25885 0.26180 0.27005 0.27112 0.27495 Eigenvalues --- 0.27972 0.30169 0.36964 0.38562 0.42192 Eigenvalues --- 0.50006 0.52652 0.57797 0.62022 0.64591 Eigenvalues --- 0.70898 Eigenvectors required to have negative eigenvalues: R4 R3 D33 D40 D30 1 -0.51020 -0.51010 -0.30810 0.30801 -0.24266 D43 R6 R5 A10 A1 1 0.24256 -0.13375 -0.13343 0.10272 -0.08765 RFO step: Lambda0=1.986082109D-03 Lambda=-4.47305818D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03150002 RMS(Int)= 0.00118573 Iteration 2 RMS(Cart)= 0.00107081 RMS(Int)= 0.00039230 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00039230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69099 0.00004 0.00000 0.00485 0.00485 2.69585 R2 2.68707 0.00007 0.00000 0.00576 0.00576 2.69283 R3 4.56442 0.00457 0.00000 -0.12358 -0.12389 4.44053 R4 4.56254 0.00459 0.00000 -0.12209 -0.12240 4.44015 R5 4.68002 0.00116 0.00000 -0.00966 -0.00933 4.67069 R6 4.68141 0.00115 0.00000 -0.01107 -0.01073 4.67068 R7 2.76246 -0.00001 0.00000 -0.00924 -0.00930 2.75316 R8 2.55523 0.00003 0.00000 0.00543 0.00550 2.56073 R9 2.05988 -0.00001 0.00000 -0.00031 -0.00031 2.05957 R10 2.77592 0.00081 0.00000 -0.01910 -0.01954 2.75638 R11 2.57864 0.00042 0.00000 0.01987 0.01973 2.59837 R12 2.76258 -0.00004 0.00000 -0.00935 -0.00941 2.75317 R13 2.57857 0.00043 0.00000 0.01991 0.01975 2.59832 R14 2.55521 0.00003 0.00000 0.00544 0.00551 2.56072 R15 2.05988 -0.00001 0.00000 -0.00031 -0.00031 2.05957 R16 2.74359 0.00006 0.00000 -0.00761 -0.00747 2.73612 R17 2.05905 0.00000 0.00000 -0.00012 -0.00012 2.05894 R18 2.05903 0.00001 0.00000 -0.00009 -0.00009 2.05894 R19 2.05125 -0.00005 0.00000 0.00078 0.00106 2.05232 R20 2.04881 -0.00001 0.00000 0.00012 0.00012 2.04893 R21 2.05147 -0.00008 0.00000 0.00058 0.00087 2.05234 R22 2.04872 0.00001 0.00000 0.00022 0.00022 2.04894 A1 2.27148 -0.00005 0.00000 -0.03695 -0.03700 2.23448 A2 1.84952 0.00024 0.00000 0.03058 0.03008 1.87960 A3 1.84717 0.00026 0.00000 0.03346 0.03303 1.88019 A4 1.44999 0.00033 0.00000 0.03375 0.03361 1.48360 A5 1.45181 0.00031 0.00000 0.03153 0.03136 1.48318 A6 1.98688 0.00006 0.00000 -0.00928 -0.00907 1.97781 A7 1.98822 0.00006 0.00000 -0.01081 -0.01062 1.97761 A8 2.43451 -0.00021 0.00000 -0.00565 -0.00606 2.42845 A9 2.43291 -0.00020 0.00000 -0.00388 -0.00426 2.42865 A10 1.25836 -0.00101 0.00000 0.02806 0.02736 1.28572 A11 1.16879 -0.00056 0.00000 0.02503 0.02535 1.19414 A12 1.16890 -0.00056 0.00000 0.02495 0.02528 1.19418 A13 0.89749 -0.00010 0.00000 0.02046 0.02188 0.91937 A14 2.12144 -0.00001 0.00000 -0.00276 -0.00296 2.11848 A15 2.04079 0.00001 0.00000 0.00406 0.00415 2.04494 A16 2.12086 0.00000 0.00000 -0.00134 -0.00125 2.11962 A17 2.05557 -0.00008 0.00000 0.00396 0.00413 2.05970 A18 2.11740 0.00001 0.00000 0.00181 0.00255 2.11995 A19 2.09795 0.00010 0.00000 -0.00928 -0.01042 2.08753 A20 2.05542 -0.00006 0.00000 0.00410 0.00427 2.05969 A21 2.09825 0.00008 0.00000 -0.00954 -0.01069 2.08756 A22 2.11726 0.00002 0.00000 0.00193 0.00268 2.11994 A23 2.12146 -0.00001 0.00000 -0.00278 -0.00298 2.11848 A24 2.04084 0.00000 0.00000 0.00400 0.00410 2.04494 A25 2.12080 0.00001 0.00000 -0.00127 -0.00118 2.11962 A26 2.10608 0.00008 0.00000 -0.00138 -0.00137 2.10471 A27 2.12456 -0.00004 0.00000 -0.00194 -0.00195 2.12261 A28 2.05254 -0.00004 0.00000 0.00332 0.00332 2.05585 A29 2.10604 0.00008 0.00000 -0.00135 -0.00133 2.10470 A30 2.12459 -0.00005 0.00000 -0.00197 -0.00197 2.12261 A31 2.05255 -0.00004 0.00000 0.00331 0.00330 2.05586 A32 1.57095 0.00087 0.00000 0.03214 0.03259 1.60354 A33 1.99731 -0.00026 0.00000 -0.02684 -0.02707 1.97023 A34 2.17865 0.00009 0.00000 -0.01075 -0.01223 2.16642 A35 2.12178 0.00011 0.00000 -0.00813 -0.00806 2.11373 A36 1.94837 0.00000 0.00000 0.00166 0.00085 1.94922 A37 1.57159 0.00086 0.00000 0.03159 0.03203 1.60361 A38 1.99686 -0.00025 0.00000 -0.02645 -0.02668 1.97018 A39 2.17852 0.00009 0.00000 -0.01071 -0.01217 2.16635 A40 2.12198 0.00012 0.00000 -0.00833 -0.00828 2.11370 A41 1.94817 0.00000 0.00000 0.00187 0.00107 1.94924 D1 2.67671 -0.00065 0.00000 0.00903 0.00947 2.68618 D2 -1.42294 -0.00012 0.00000 0.00901 0.00924 -1.41370 D3 -1.00112 -0.00033 0.00000 -0.02476 -0.02474 -1.02586 D4 1.18242 0.00020 0.00000 -0.02478 -0.02498 1.15744 D5 0.89861 -0.00063 0.00000 -0.02498 -0.02513 0.87348 D6 3.08215 -0.00010 0.00000 -0.02500 -0.02537 3.05678 D7 1.36674 -0.00068 0.00000 -0.02462 -0.02495 1.34180 D8 -2.73290 -0.00015 0.00000 -0.02464 -0.02518 -2.75809 D9 -2.67980 0.00067 0.00000 -0.00513 -0.00562 -2.68541 D10 1.41941 0.00014 0.00000 -0.00467 -0.00494 1.41447 D11 0.99945 0.00033 0.00000 0.02671 0.02667 1.02612 D12 -1.18452 -0.00020 0.00000 0.02717 0.02735 -1.15717 D13 -0.89853 0.00064 0.00000 0.02489 0.02505 -0.87348 D14 -3.08251 0.00011 0.00000 0.02535 0.02573 -3.05678 D15 -1.36645 0.00067 0.00000 0.02434 0.02467 -1.34178 D16 2.73276 0.00014 0.00000 0.02479 0.02535 2.75810 D17 0.01992 -0.00007 0.00000 0.00638 0.00641 0.02633 D18 2.99414 0.00018 0.00000 -0.01828 -0.01832 2.97582 D19 -3.13621 -0.00007 0.00000 0.00281 0.00283 -3.13339 D20 -0.16200 0.00018 0.00000 -0.02185 -0.02190 -0.18389 D21 -0.02089 0.00008 0.00000 -0.00609 -0.00610 -0.02698 D22 3.12482 0.00003 0.00000 -0.00518 -0.00518 3.11964 D23 3.13592 0.00007 0.00000 -0.00240 -0.00241 3.13351 D24 -0.00156 0.00002 0.00000 -0.00148 -0.00149 -0.00305 D25 0.00055 0.00000 0.00000 -0.00058 -0.00057 -0.00003 D26 2.97675 0.00024 0.00000 -0.02386 -0.02356 2.95319 D27 -2.97562 -0.00024 0.00000 0.02270 0.02241 -2.95321 D28 0.00059 0.00000 0.00000 -0.00058 -0.00058 0.00001 D29 -2.14902 -0.00033 0.00000 -0.01405 -0.01404 -2.16306 D30 2.76743 0.00091 0.00000 -0.10039 -0.10003 2.66739 D31 -0.07115 0.00001 0.00000 -0.02702 -0.02705 -0.09820 D32 0.82118 -0.00009 0.00000 -0.03802 -0.03775 0.78344 D33 -0.54555 0.00115 0.00000 -0.12436 -0.12374 -0.66930 D34 2.89905 0.00025 0.00000 -0.05099 -0.05076 2.84829 D35 -0.02067 0.00008 0.00000 -0.00559 -0.00562 -0.02629 D36 3.13519 0.00008 0.00000 -0.00174 -0.00176 3.13343 D37 -2.99497 -0.00017 0.00000 0.01910 0.01914 -2.97583 D38 0.16088 -0.00017 0.00000 0.02296 0.02300 0.18389 D39 -0.82146 0.00009 0.00000 0.03836 0.03810 -0.78336 D40 0.54466 -0.00115 0.00000 0.12506 0.12444 0.66910 D41 -2.89936 -0.00025 0.00000 0.05135 0.05112 -2.84824 D42 2.14879 0.00033 0.00000 0.01439 0.01439 2.16317 D43 -2.76828 -0.00091 0.00000 0.10109 0.10073 -2.66755 D44 0.07088 0.00000 0.00000 0.02738 0.02741 0.09829 D45 0.02087 -0.00008 0.00000 0.00610 0.00611 0.02698 D46 -3.12499 -0.00002 0.00000 0.00535 0.00535 -3.11964 D47 -3.13564 -0.00008 0.00000 0.00211 0.00212 -3.13351 D48 0.00168 -0.00002 0.00000 0.00136 0.00136 0.00304 D49 0.00021 0.00000 0.00000 -0.00022 -0.00022 -0.00001 D50 3.13785 0.00005 0.00000 -0.00111 -0.00112 3.13674 D51 -3.13728 -0.00005 0.00000 0.00052 0.00053 -3.13676 D52 0.00036 0.00000 0.00000 -0.00037 -0.00037 -0.00001 Item Value Threshold Converged? Maximum Force 0.004586 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.150773 0.001800 NO RMS Displacement 0.031499 0.001200 NO Predicted change in Energy= 8.608756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.807702 0.345855 0.052274 2 8 0 -1.489595 0.345294 0.597915 3 8 0 -3.189448 0.345316 -1.320625 4 6 0 -6.420599 1.760214 0.451317 5 6 0 -5.278896 1.076130 1.043874 6 6 0 -5.279171 -0.382484 1.044810 7 6 0 -6.421162 -1.066885 0.453155 8 6 0 -7.470220 -0.377404 -0.057068 9 6 0 -7.469931 1.070488 -0.058015 10 1 0 -6.402463 2.849940 0.450952 11 1 0 -6.403466 -2.156617 0.454219 12 1 0 -8.335220 -0.885519 -0.482156 13 1 0 -8.334723 1.578393 -0.483774 14 6 0 -4.133778 -1.061810 1.387070 15 6 0 -4.133202 1.755441 1.385262 16 1 0 -3.451364 1.443763 2.171052 17 1 0 -4.010300 2.804672 1.141110 18 1 0 -3.451696 -0.749373 2.172329 19 1 0 -4.011259 -2.111387 1.144228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426580 0.000000 3 O 1.424985 2.563259 0.000000 4 C 3.900342 5.132084 3.947410 0.000000 5 C 2.761045 3.884816 3.238941 1.456908 0.000000 6 C 2.761116 3.884618 3.239122 2.499249 1.458615 7 C 3.900466 5.131818 3.947731 2.827099 2.499247 8 C 4.719548 6.059635 4.521494 2.435071 2.850744 9 C 4.719495 6.059750 4.521348 1.355079 2.452515 10 H 4.399056 5.516441 4.442419 1.089877 2.181826 11 H 4.399255 5.516007 4.442933 3.916870 3.473184 12 H 5.688176 7.038752 5.356953 3.396623 3.939283 13 H 5.688097 7.038917 5.356738 2.138066 3.453123 14 C 2.349825 3.097485 3.194272 3.750867 2.449462 15 C 2.349625 3.097916 3.193892 2.470720 1.374999 16 H 2.471623 2.744072 3.669740 3.445864 2.178429 17 H 2.945774 3.563362 3.575243 2.715924 2.146309 18 H 2.471616 2.743523 3.669856 4.251387 2.818604 19 H 2.946006 3.562657 3.575788 4.612411 3.431798 6 7 8 9 10 6 C 0.000000 7 C 1.456916 0.000000 8 C 2.452521 1.355077 0.000000 9 C 2.850751 2.435071 1.447893 0.000000 10 H 3.473186 3.916870 3.437141 2.136582 0.000000 11 H 2.181831 1.089877 2.136581 3.437141 5.006559 12 H 3.453129 2.138064 1.089543 2.180501 4.308119 13 H 3.939290 3.396622 2.180501 1.089542 2.494829 14 C 1.374973 2.470698 3.699432 4.214841 4.617904 15 C 2.449464 3.750881 4.214859 3.699455 2.687082 16 H 2.818595 4.251379 4.942911 4.610526 3.693922 17 H 3.431802 4.612427 4.851009 4.051461 2.490143 18 H 2.178433 3.445882 4.610543 4.942928 4.962381 19 H 2.146296 2.715916 4.051447 4.850992 5.550969 11 12 13 14 15 11 H 0.000000 12 H 2.494827 0.000000 13 H 4.308118 2.463912 0.000000 14 C 2.687062 4.601869 5.302704 0.000000 15 C 4.617915 5.302723 4.601893 2.817251 0.000000 16 H 4.962375 6.026368 5.559983 2.712602 1.086053 17 H 5.550986 5.912480 4.779606 3.876264 1.084251 18 H 3.693939 5.560003 6.026386 1.086040 2.712566 19 H 2.490144 4.779594 5.912462 1.084248 3.876251 16 17 18 19 16 H 0.000000 17 H 1.795901 0.000000 18 H 2.193137 3.742551 0.000000 19 H 3.742584 4.916059 1.795879 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.808143 0.000231 0.363129 2 8 0 -3.129753 -0.000517 -0.173970 3 8 0 -1.417520 0.000780 1.733529 4 6 0 1.802384 1.413493 -0.060491 5 6 0 0.656731 0.729145 -0.645064 6 6 0 0.656702 -0.729469 -0.644759 7 6 0 1.802359 -1.413606 -0.059924 8 6 0 2.854838 -0.723912 0.442912 9 6 0 2.854850 0.723981 0.442628 10 1 0 1.784474 2.503223 -0.060936 11 1 0 1.784434 -2.503335 -0.059945 12 1 0 3.722466 -1.231845 0.862826 13 1 0 3.722482 1.232067 0.862349 14 6 0 -0.491020 -1.408846 -0.979021 15 6 0 -0.491010 1.408405 -0.979609 16 1 0 -1.177982 1.096202 -1.760704 17 1 0 -0.612115 2.457869 -0.735560 18 1 0 -1.178106 -1.096934 -1.760115 19 1 0 -0.612179 -2.458190 -0.734497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0189736 0.7019466 0.6545702 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9097578252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\yr3 comp lab\cheltropic ts pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000516 -0.000395 0.000061 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.392774533316E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002338429 -0.000012851 0.001558094 2 8 -0.000335174 0.000009023 -0.000009363 3 8 0.000185395 0.000001496 0.000313049 4 6 0.000932455 -0.000044062 0.000790561 5 6 -0.002725664 -0.002174641 -0.001205693 6 6 -0.002739262 0.002181691 -0.001211262 7 6 0.000933058 0.000044665 0.000791107 8 6 -0.000502769 0.001071330 -0.000205769 9 6 -0.000502863 -0.001070393 -0.000203706 10 1 0.000013746 -0.000019872 -0.000016938 11 1 0.000014039 0.000019919 -0.000016968 12 1 0.000027287 0.000016314 -0.000017416 13 1 0.000027441 -0.000016408 -0.000017305 14 6 0.003971006 -0.000305433 -0.000934020 15 6 0.003958891 0.000300005 -0.000924872 16 1 -0.000338928 0.000136921 0.000552067 17 1 -0.000120333 0.000089954 0.000099460 18 1 -0.000338561 -0.000136123 0.000557305 19 1 -0.000121335 -0.000091536 0.000101671 ------------------------------------------------------------------- Cartesian Forces: Max 0.003971006 RMS 0.001152164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002590846 RMS 0.000478539 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03121 0.00485 0.00565 0.00679 0.00813 Eigenvalues --- 0.00851 0.01048 0.01296 0.01587 0.01592 Eigenvalues --- 0.01711 0.01955 0.02037 0.02224 0.02297 Eigenvalues --- 0.02546 0.02864 0.03011 0.03154 0.03478 Eigenvalues --- 0.03538 0.04250 0.06473 0.07880 0.10091 Eigenvalues --- 0.10361 0.10912 0.11041 0.11055 0.11395 Eigenvalues --- 0.14738 0.14830 0.15969 0.22855 0.23479 Eigenvalues --- 0.25882 0.26179 0.26996 0.27108 0.27494 Eigenvalues --- 0.27972 0.30150 0.36820 0.38560 0.42188 Eigenvalues --- 0.50006 0.52647 0.57789 0.61845 0.64590 Eigenvalues --- 0.70891 Eigenvectors required to have negative eigenvalues: R3 R4 D40 D33 D43 1 -0.52058 -0.52016 0.30195 -0.30181 0.24772 D30 R6 R5 A10 R10 1 -0.24757 -0.11487 -0.11441 0.10714 -0.08196 RFO step: Lambda0=2.933116922D-04 Lambda=-1.00634200D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00895223 RMS(Int)= 0.00008639 Iteration 2 RMS(Cart)= 0.00009206 RMS(Int)= 0.00003253 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69585 -0.00031 0.00000 -0.00202 -0.00202 2.69383 R2 2.69283 -0.00035 0.00000 -0.00251 -0.00251 2.69032 R3 4.44053 -0.00149 0.00000 0.04354 0.04354 4.48406 R4 4.44015 -0.00149 0.00000 0.04386 0.04386 4.48400 R5 4.67069 -0.00003 0.00000 0.01885 0.01886 4.68955 R6 4.67068 -0.00003 0.00000 0.01886 0.01888 4.68955 R7 2.75316 -0.00070 0.00000 0.00109 0.00109 2.75425 R8 2.56073 0.00054 0.00000 -0.00051 -0.00050 2.56022 R9 2.05957 -0.00002 0.00000 0.00005 0.00005 2.05962 R10 2.75638 -0.00132 0.00000 0.00312 0.00309 2.75947 R11 2.59837 0.00258 0.00000 -0.00204 -0.00206 2.59632 R12 2.75317 -0.00070 0.00000 0.00108 0.00108 2.75425 R13 2.59832 0.00259 0.00000 -0.00200 -0.00201 2.59631 R14 2.56072 0.00054 0.00000 -0.00050 -0.00050 2.56022 R15 2.05957 -0.00002 0.00000 0.00005 0.00005 2.05962 R16 2.73612 -0.00092 0.00000 0.00034 0.00034 2.73646 R17 2.05894 -0.00002 0.00000 -0.00002 -0.00002 2.05892 R18 2.05894 -0.00002 0.00000 -0.00002 -0.00002 2.05892 R19 2.05232 0.00006 0.00000 -0.00039 -0.00037 2.05195 R20 2.04893 0.00005 0.00000 -0.00053 -0.00053 2.04841 R21 2.05234 0.00006 0.00000 -0.00041 -0.00040 2.05195 R22 2.04894 0.00005 0.00000 -0.00053 -0.00053 2.04841 A1 2.23448 0.00005 0.00000 0.01224 0.01225 2.24673 A2 1.87960 -0.00027 0.00000 -0.01377 -0.01383 1.86577 A3 1.88019 -0.00028 0.00000 -0.01445 -0.01451 1.86568 A4 1.48360 -0.00019 0.00000 -0.01358 -0.01362 1.46998 A5 1.48318 -0.00018 0.00000 -0.01309 -0.01314 1.47004 A6 1.97781 0.00003 0.00000 0.00673 0.00674 1.98455 A7 1.97761 0.00003 0.00000 0.00690 0.00690 1.98451 A8 2.42845 0.00010 0.00000 0.00430 0.00429 2.43274 A9 2.42865 0.00010 0.00000 0.00414 0.00413 2.43278 A10 1.28572 0.00071 0.00000 -0.00840 -0.00845 1.27726 A11 1.19414 0.00032 0.00000 -0.00932 -0.00929 1.18485 A12 1.19418 0.00032 0.00000 -0.00935 -0.00932 1.18486 A13 0.91937 0.00005 0.00000 -0.00846 -0.00837 0.91100 A14 2.11848 0.00003 0.00000 0.00079 0.00078 2.11926 A15 2.04494 -0.00002 0.00000 -0.00060 -0.00059 2.04435 A16 2.11962 -0.00001 0.00000 -0.00017 -0.00017 2.11945 A17 2.05970 0.00016 0.00000 -0.00083 -0.00082 2.05887 A18 2.11995 -0.00005 0.00000 -0.00193 -0.00190 2.11805 A19 2.08753 -0.00011 0.00000 0.00475 0.00466 2.09219 A20 2.05969 0.00016 0.00000 -0.00082 -0.00081 2.05887 A21 2.08756 -0.00012 0.00000 0.00473 0.00463 2.09219 A22 2.11994 -0.00005 0.00000 -0.00192 -0.00189 2.11805 A23 2.11848 0.00003 0.00000 0.00079 0.00078 2.11926 A24 2.04494 -0.00002 0.00000 -0.00059 -0.00059 2.04435 A25 2.11962 -0.00001 0.00000 -0.00017 -0.00017 2.11945 A26 2.10471 -0.00019 0.00000 0.00007 0.00007 2.10477 A27 2.12261 0.00010 0.00000 0.00018 0.00018 2.12280 A28 2.05585 0.00009 0.00000 -0.00025 -0.00025 2.05560 A29 2.10470 -0.00019 0.00000 0.00007 0.00007 2.10477 A30 2.12261 0.00010 0.00000 0.00018 0.00018 2.12280 A31 2.05586 0.00009 0.00000 -0.00025 -0.00025 2.05560 A32 1.60354 -0.00040 0.00000 -0.01138 -0.01135 1.59218 A33 1.97023 0.00031 0.00000 0.00955 0.00952 1.97975 A34 2.16642 -0.00039 0.00000 0.00075 0.00066 2.16708 A35 2.11373 -0.00004 0.00000 0.00181 0.00184 2.11556 A36 1.94922 0.00023 0.00000 0.00207 0.00203 1.95126 A37 1.60361 -0.00040 0.00000 -0.01145 -0.01142 1.59219 A38 1.97018 0.00031 0.00000 0.00959 0.00956 1.97974 A39 2.16635 -0.00039 0.00000 0.00081 0.00072 2.16707 A40 2.11370 -0.00005 0.00000 0.00183 0.00185 2.11555 A41 1.94924 0.00023 0.00000 0.00206 0.00202 1.95126 D1 2.68618 0.00026 0.00000 -0.00702 -0.00694 2.67924 D2 -1.41370 0.00010 0.00000 -0.00789 -0.00783 -1.42153 D3 -1.02586 0.00004 0.00000 0.00405 0.00405 -1.02181 D4 1.15744 -0.00012 0.00000 0.00319 0.00317 1.16060 D5 0.87348 0.00032 0.00000 0.00756 0.00752 0.88100 D6 3.05678 0.00016 0.00000 0.00670 0.00664 3.06342 D7 1.34180 0.00021 0.00000 0.00595 0.00593 1.34772 D8 -2.75809 0.00006 0.00000 0.00508 0.00504 -2.75305 D9 -2.68541 -0.00027 0.00000 0.00614 0.00606 -2.67936 D10 1.41447 -0.00011 0.00000 0.00701 0.00695 1.42142 D11 1.02612 -0.00004 0.00000 -0.00426 -0.00426 1.02186 D12 -1.15717 0.00012 0.00000 -0.00339 -0.00337 -1.16054 D13 -0.87348 -0.00032 0.00000 -0.00756 -0.00753 -0.88101 D14 -3.05678 -0.00016 0.00000 -0.00670 -0.00664 -3.06341 D15 -1.34178 -0.00022 0.00000 -0.00596 -0.00594 -1.34772 D16 2.75810 -0.00006 0.00000 -0.00509 -0.00505 2.75306 D17 0.02633 0.00001 0.00000 -0.00114 -0.00113 0.02520 D18 2.97582 -0.00002 0.00000 0.01122 0.01120 2.98703 D19 -3.13339 0.00002 0.00000 -0.00005 -0.00004 -3.13343 D20 -0.18389 0.00000 0.00000 0.01231 0.01229 -0.17160 D21 -0.02698 0.00000 0.00000 0.00114 0.00113 -0.02585 D22 3.11964 0.00002 0.00000 0.00119 0.00119 3.12083 D23 3.13351 -0.00002 0.00000 0.00001 0.00000 3.13351 D24 -0.00305 0.00000 0.00000 0.00006 0.00006 -0.00299 D25 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D26 2.95319 -0.00002 0.00000 0.01136 0.01139 2.96458 D27 -2.95321 0.00002 0.00000 -0.01135 -0.01139 -2.96460 D28 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D29 -2.16306 -0.00006 0.00000 0.00017 0.00018 -2.16288 D30 2.66739 -0.00062 0.00000 0.02075 0.02076 2.68815 D31 -0.09820 0.00002 0.00000 0.00451 0.00451 -0.09369 D32 0.78344 -0.00006 0.00000 0.01210 0.01213 0.79557 D33 -0.66930 -0.00061 0.00000 0.03268 0.03271 -0.63658 D34 2.84829 0.00002 0.00000 0.01644 0.01647 2.86476 D35 -0.02629 -0.00001 0.00000 0.00111 0.00111 -0.02519 D36 3.13343 -0.00002 0.00000 0.00002 0.00002 3.13345 D37 -2.97583 0.00002 0.00000 -0.01120 -0.01119 -2.98702 D38 0.18389 0.00000 0.00000 -0.01229 -0.01228 0.17161 D39 -0.78336 0.00006 0.00000 -0.01215 -0.01218 -0.79555 D40 0.66910 0.00061 0.00000 -0.03250 -0.03253 0.63656 D41 -2.84824 -0.00002 0.00000 -0.01648 -0.01650 -2.86475 D42 2.16317 0.00006 0.00000 -0.00026 -0.00026 2.16291 D43 -2.66755 0.00062 0.00000 -0.02061 -0.02061 -2.68816 D44 0.09829 -0.00002 0.00000 -0.00458 -0.00458 0.09371 D45 0.02698 0.00000 0.00000 -0.00114 -0.00113 0.02585 D46 -3.11964 -0.00002 0.00000 -0.00118 -0.00118 -3.12083 D47 -3.13351 0.00002 0.00000 -0.00001 0.00000 -3.13352 D48 0.00304 0.00000 0.00000 -0.00005 -0.00005 0.00299 D49 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D50 3.13674 -0.00002 0.00000 -0.00004 -0.00005 3.13669 D51 -3.13676 0.00002 0.00000 0.00005 0.00005 -3.13670 D52 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.002591 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.042592 0.001800 NO RMS Displacement 0.008958 0.001200 NO Predicted change in Energy= 9.757506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.804604 0.345692 0.033501 2 8 0 -1.494185 0.345877 0.594653 3 8 0 -3.186173 0.344961 -1.338070 4 6 0 -6.418998 1.760251 0.450069 5 6 0 -5.275663 1.076931 1.041780 6 6 0 -5.275963 -0.383317 1.042701 7 6 0 -6.419587 -1.066912 0.451863 8 6 0 -7.468412 -0.377471 -0.058191 9 6 0 -7.468109 1.070601 -0.059112 10 1 0 -6.401087 2.850007 0.449611 11 1 0 -6.402132 -2.156674 0.452796 12 1 0 -8.333516 -0.885326 -0.483351 13 1 0 -8.332998 1.578276 -0.484924 14 6 0 -4.138036 -1.067654 1.395447 15 6 0 -4.137453 1.761244 1.393670 16 1 0 -3.446606 1.438824 2.166866 17 1 0 -4.021313 2.814143 1.163648 18 1 0 -3.447041 -0.744541 2.168221 19 1 0 -4.022321 -2.120887 1.166750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425513 0.000000 3 O 1.423658 2.568704 0.000000 4 C 3.903634 5.125928 3.956216 0.000000 5 C 2.767214 3.877362 3.250452 1.457486 0.000000 6 C 2.767229 3.877411 3.250489 2.500525 1.460248 7 C 3.903662 5.126006 3.956287 2.827164 2.500525 8 C 4.720432 6.053166 4.527424 2.435047 2.851906 9 C 4.720419 6.053131 4.527390 1.354812 2.453329 10 H 4.402208 5.510843 4.450476 1.089903 2.181981 11 H 4.402256 5.510973 4.450592 3.916963 3.474484 12 H 5.687830 7.032382 5.360904 3.396429 3.940424 13 H 5.687809 7.032329 5.360852 2.137925 3.453907 14 C 2.372865 3.103110 3.220814 3.754141 2.453267 15 C 2.372833 3.102991 3.220745 2.468974 1.373911 16 H 2.481602 2.734654 3.680888 3.447582 2.177667 17 H 2.975040 3.578053 3.612882 2.714550 2.146195 18 H 2.481604 2.734734 3.680916 4.249536 2.816112 19 H 2.975079 3.578224 3.612986 4.617459 3.436935 6 7 8 9 10 6 C 0.000000 7 C 1.457486 0.000000 8 C 2.453330 1.354812 0.000000 9 C 2.851907 2.435047 1.448073 0.000000 10 H 3.474485 3.916963 3.437101 2.136263 0.000000 11 H 2.181981 1.089903 2.136264 3.437101 5.006682 12 H 3.453907 2.137925 1.089533 2.180495 4.307831 13 H 3.940425 3.396429 2.180495 1.089533 2.494582 14 C 1.373908 2.468972 3.698759 4.216309 4.622129 15 C 2.453269 3.754145 4.216312 3.698761 2.683410 16 H 2.816113 4.249537 4.942138 4.611188 3.697209 17 H 3.436936 4.617461 4.854049 4.051603 2.484846 18 H 2.177667 3.447584 4.611190 4.942139 4.959917 19 H 2.146196 2.714556 4.051607 4.854049 5.557212 11 12 13 14 15 11 H 0.000000 12 H 2.494582 0.000000 13 H 4.307832 2.463602 0.000000 14 C 2.683409 4.600563 5.304192 0.000000 15 C 4.622132 5.304195 4.600564 2.828899 0.000000 16 H 4.959917 6.025546 5.561319 2.712120 1.085844 17 H 5.557215 5.915554 4.778681 3.890463 1.083972 18 H 3.697211 5.561321 6.025548 1.085843 2.712113 19 H 2.484857 4.778687 5.915553 1.083970 3.890461 16 17 18 19 16 H 0.000000 17 H 1.796729 0.000000 18 H 2.183365 3.742083 0.000000 19 H 3.742088 4.935031 1.796725 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.811501 -0.000022 0.372467 2 8 0 -3.123978 0.000031 -0.183854 3 8 0 -1.424882 0.000091 1.742623 4 6 0 1.801592 1.413594 -0.058357 5 6 0 0.655960 0.730090 -0.645396 6 6 0 0.655991 -0.730158 -0.645344 7 6 0 1.801660 -1.413570 -0.058267 8 6 0 2.852482 -0.723983 0.447460 9 6 0 2.852446 0.724090 0.447416 10 1 0 1.783880 2.503353 -0.058560 11 1 0 1.784003 -2.503330 -0.058409 12 1 0 3.719054 -1.231714 0.869768 13 1 0 3.718990 1.231889 0.869700 14 6 0 -0.483352 -1.414521 -0.993440 15 6 0 -0.483414 1.414379 -0.993547 16 1 0 -1.177164 1.091570 -1.763977 17 1 0 -0.598515 2.467452 -0.763801 18 1 0 -1.177131 -1.091795 -1.763878 19 1 0 -0.598416 -2.467579 -0.763615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0014393 0.7008230 0.6546013 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6531092052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\yr3 comp lab\cheltropic ts pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 0.000669 -0.000007 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399651718516E-02 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000608621 0.000002497 -0.000389785 2 8 0.000081124 -0.000001489 -0.000008560 3 8 -0.000062569 -0.000000982 -0.000052849 4 6 -0.000192084 0.000019744 -0.000163472 5 6 0.000516448 0.000435813 0.000218624 6 6 0.000514479 -0.000435131 0.000219098 7 6 -0.000191977 -0.000019839 -0.000163409 8 6 0.000096151 -0.000215398 0.000036822 9 6 0.000096609 0.000215213 0.000036415 10 1 -0.000001526 0.000003618 0.000002755 11 1 -0.000001509 -0.000003631 0.000002544 12 1 -0.000005827 -0.000002358 0.000002918 13 1 -0.000005953 0.000002398 0.000002980 14 6 -0.000863766 -0.000023201 0.000293428 15 6 -0.000866602 0.000023198 0.000292850 16 1 0.000104585 -0.000045125 -0.000146767 17 1 0.000035022 -0.000021286 -0.000018274 18 1 0.000104371 0.000045315 -0.000146734 19 1 0.000034401 0.000020644 -0.000018585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866602 RMS 0.000248761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466535 RMS 0.000101154 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04075 0.00485 0.00565 0.00688 0.00821 Eigenvalues --- 0.00852 0.01048 0.01296 0.01567 0.01587 Eigenvalues --- 0.01725 0.01955 0.02146 0.02224 0.02299 Eigenvalues --- 0.02546 0.02864 0.03023 0.03182 0.03479 Eigenvalues --- 0.03557 0.04308 0.06479 0.07892 0.10150 Eigenvalues --- 0.10361 0.10912 0.11041 0.11056 0.11400 Eigenvalues --- 0.14738 0.14831 0.15976 0.22862 0.23483 Eigenvalues --- 0.25883 0.26180 0.26998 0.27110 0.27495 Eigenvalues --- 0.27972 0.30153 0.36825 0.38561 0.42188 Eigenvalues --- 0.50006 0.52646 0.57794 0.61834 0.64590 Eigenvalues --- 0.70891 Eigenvectors required to have negative eigenvalues: R4 R3 D33 D40 D30 1 -0.52451 -0.52449 -0.29896 0.29885 -0.24529 D43 R6 R5 A10 R11 1 0.24524 -0.11142 -0.11113 0.11094 0.08875 RFO step: Lambda0=1.419735707D-05 Lambda=-4.42007850D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177045 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69383 0.00007 0.00000 0.00036 0.00036 2.69419 R2 2.69032 0.00007 0.00000 0.00049 0.00049 2.69082 R3 4.48406 0.00039 0.00000 -0.00871 -0.00870 4.47536 R4 4.48400 0.00039 0.00000 -0.00866 -0.00866 4.47535 R5 4.68955 0.00000 0.00000 -0.00410 -0.00410 4.68545 R6 4.68955 0.00000 0.00000 -0.00410 -0.00410 4.68545 R7 2.75425 0.00015 0.00000 -0.00032 -0.00032 2.75393 R8 2.56022 -0.00010 0.00000 0.00017 0.00017 2.56040 R9 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R10 2.75947 0.00029 0.00000 -0.00072 -0.00072 2.75875 R11 2.59632 -0.00047 0.00000 0.00066 0.00066 2.59698 R12 2.75425 0.00015 0.00000 -0.00032 -0.00032 2.75393 R13 2.59631 -0.00047 0.00000 0.00067 0.00067 2.59698 R14 2.56022 -0.00010 0.00000 0.00017 0.00017 2.56040 R15 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R16 2.73646 0.00019 0.00000 -0.00016 -0.00016 2.73630 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.05195 0.00000 0.00000 0.00008 0.00008 2.05203 R20 2.04841 -0.00001 0.00000 0.00006 0.00006 2.04847 R21 2.05195 0.00000 0.00000 0.00008 0.00008 2.05203 R22 2.04841 -0.00001 0.00000 0.00006 0.00006 2.04847 A1 2.24673 -0.00001 0.00000 -0.00238 -0.00238 2.24435 A2 1.86577 0.00007 0.00000 0.00350 0.00350 1.86927 A3 1.86568 0.00007 0.00000 0.00357 0.00356 1.86925 A4 1.46998 0.00005 0.00000 0.00353 0.00353 1.47350 A5 1.47004 0.00005 0.00000 0.00348 0.00348 1.47352 A6 1.98455 -0.00002 0.00000 -0.00210 -0.00210 1.98244 A7 1.98451 -0.00002 0.00000 -0.00204 -0.00204 1.98246 A8 2.43274 -0.00003 0.00000 -0.00147 -0.00147 2.43127 A9 2.43278 -0.00003 0.00000 -0.00153 -0.00153 2.43125 A10 1.27726 -0.00016 0.00000 0.00166 0.00166 1.27892 A11 1.18485 -0.00007 0.00000 0.00171 0.00171 1.18656 A12 1.18486 -0.00007 0.00000 0.00170 0.00170 1.18656 A13 0.91100 0.00000 0.00000 0.00140 0.00141 0.91240 A14 2.11926 -0.00001 0.00000 -0.00020 -0.00020 2.11906 A15 2.04435 0.00000 0.00000 0.00016 0.00016 2.04451 A16 2.11945 0.00000 0.00000 0.00004 0.00004 2.11948 A17 2.05887 -0.00003 0.00000 0.00021 0.00021 2.05908 A18 2.11805 0.00002 0.00000 0.00042 0.00043 2.11848 A19 2.09219 0.00002 0.00000 -0.00096 -0.00096 2.09122 A20 2.05887 -0.00003 0.00000 0.00021 0.00021 2.05908 A21 2.09219 0.00002 0.00000 -0.00096 -0.00096 2.09122 A22 2.11805 0.00002 0.00000 0.00042 0.00042 2.11848 A23 2.11926 -0.00001 0.00000 -0.00020 -0.00020 2.11906 A24 2.04435 0.00000 0.00000 0.00017 0.00017 2.04451 A25 2.11945 0.00000 0.00000 0.00003 0.00004 2.11948 A26 2.10477 0.00004 0.00000 -0.00001 -0.00001 2.10476 A27 2.12280 -0.00002 0.00000 -0.00006 -0.00006 2.12274 A28 2.05560 -0.00002 0.00000 0.00007 0.00007 2.05567 A29 2.10477 0.00004 0.00000 -0.00001 -0.00001 2.10476 A30 2.12280 -0.00002 0.00000 -0.00006 -0.00006 2.12274 A31 2.05560 -0.00002 0.00000 0.00007 0.00007 2.05567 A32 1.59218 0.00010 0.00000 0.00211 0.00212 1.59430 A33 1.97975 -0.00007 0.00000 -0.00174 -0.00174 1.97801 A34 2.16708 0.00009 0.00000 -0.00017 -0.00017 2.16691 A35 2.11556 0.00000 0.00000 -0.00034 -0.00034 2.11522 A36 1.95126 -0.00005 0.00000 -0.00032 -0.00032 1.95094 A37 1.59219 0.00010 0.00000 0.00211 0.00211 1.59430 A38 1.97974 -0.00007 0.00000 -0.00173 -0.00173 1.97801 A39 2.16707 0.00010 0.00000 -0.00016 -0.00017 2.16691 A40 2.11555 0.00000 0.00000 -0.00034 -0.00034 2.11522 A41 1.95126 -0.00005 0.00000 -0.00033 -0.00033 1.95094 D1 2.67924 -0.00005 0.00000 0.00213 0.00214 2.68138 D2 -1.42153 -0.00002 0.00000 0.00232 0.00232 -1.41921 D3 -1.02181 0.00000 0.00000 0.00005 0.00005 -1.02176 D4 1.16060 0.00004 0.00000 0.00024 0.00023 1.16084 D5 0.88100 -0.00007 0.00000 -0.00125 -0.00126 0.87975 D6 3.06342 -0.00004 0.00000 -0.00107 -0.00107 3.06235 D7 1.34772 -0.00005 0.00000 -0.00092 -0.00092 1.34680 D8 -2.75305 -0.00001 0.00000 -0.00074 -0.00074 -2.75379 D9 -2.67936 0.00005 0.00000 -0.00205 -0.00205 -2.68141 D10 1.42142 0.00002 0.00000 -0.00224 -0.00224 1.41918 D11 1.02186 0.00000 0.00000 -0.00013 -0.00013 1.02174 D12 -1.16054 -0.00004 0.00000 -0.00032 -0.00032 -1.16086 D13 -0.88101 0.00007 0.00000 0.00126 0.00126 -0.87975 D14 -3.06341 0.00004 0.00000 0.00106 0.00107 -3.06235 D15 -1.34772 0.00005 0.00000 0.00092 0.00092 -1.34680 D16 2.75306 0.00001 0.00000 0.00073 0.00073 2.75379 D17 0.02520 0.00000 0.00000 0.00014 0.00014 0.02534 D18 2.98703 0.00000 0.00000 -0.00205 -0.00205 2.98498 D19 -3.13343 -0.00001 0.00000 0.00002 0.00002 -3.13341 D20 -0.17160 0.00000 0.00000 -0.00217 -0.00217 -0.17377 D21 -0.02585 0.00000 0.00000 -0.00015 -0.00015 -0.02600 D22 3.12083 0.00000 0.00000 -0.00015 -0.00015 3.12068 D23 3.13351 0.00000 0.00000 -0.00003 -0.00003 3.13348 D24 -0.00299 0.00000 0.00000 -0.00003 -0.00003 -0.00302 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 2.96458 0.00001 0.00000 -0.00200 -0.00200 2.96258 D27 -2.96460 -0.00001 0.00000 0.00202 0.00202 -2.96258 D28 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D29 -2.16288 0.00001 0.00000 -0.00015 -0.00015 -2.16304 D30 2.68815 0.00016 0.00000 -0.00389 -0.00389 2.68426 D31 -0.09369 -0.00001 0.00000 -0.00090 -0.00090 -0.09460 D32 0.79557 0.00001 0.00000 -0.00226 -0.00226 0.79331 D33 -0.63658 0.00017 0.00000 -0.00599 -0.00599 -0.64258 D34 2.86476 0.00000 0.00000 -0.00301 -0.00301 2.86175 D35 -0.02519 0.00000 0.00000 -0.00015 -0.00015 -0.02534 D36 3.13345 0.00001 0.00000 -0.00004 -0.00004 3.13340 D37 -2.98702 0.00000 0.00000 0.00204 0.00204 -2.98498 D38 0.17161 0.00000 0.00000 0.00215 0.00215 0.17376 D39 -0.79555 -0.00001 0.00000 0.00224 0.00224 -0.79331 D40 0.63656 -0.00017 0.00000 0.00600 0.00600 0.64257 D41 -2.86475 0.00000 0.00000 0.00301 0.00300 -2.86174 D42 2.16291 -0.00001 0.00000 0.00013 0.00013 2.16304 D43 -2.68816 -0.00016 0.00000 0.00389 0.00389 -2.68427 D44 0.09371 0.00001 0.00000 0.00089 0.00089 0.09460 D45 0.02585 0.00000 0.00000 0.00015 0.00015 0.02600 D46 -3.12083 0.00000 0.00000 0.00014 0.00014 -3.12068 D47 -3.13352 0.00000 0.00000 0.00003 0.00003 -3.13348 D48 0.00299 0.00000 0.00000 0.00003 0.00003 0.00302 D49 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D50 3.13669 0.00001 0.00000 0.00000 0.00000 3.13670 D51 -3.13670 -0.00001 0.00000 0.00001 0.00001 -3.13669 D52 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.007597 0.001800 NO RMS Displacement 0.001771 0.001200 NO Predicted change in Energy= 4.891082D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.805217 0.345697 0.037398 2 8 0 -1.492745 0.345810 0.594217 3 8 0 -3.188198 0.344895 -1.334050 4 6 0 -6.419273 1.760254 0.450254 5 6 0 -5.276324 1.076751 1.042087 6 6 0 -5.276615 -0.383116 1.043002 7 6 0 -6.419837 -1.066902 0.452023 8 6 0 -7.468700 -0.377429 -0.058151 9 6 0 -7.468411 1.070561 -0.059057 10 1 0 -6.401319 2.849998 0.449808 11 1 0 -6.402317 -2.156653 0.452941 12 1 0 -8.333730 -0.885354 -0.483380 13 1 0 -8.333239 1.578299 -0.484920 14 6 0 -4.137140 -1.066476 1.394010 15 6 0 -4.136573 1.760094 1.392236 16 1 0 -3.447518 1.439450 2.167829 17 1 0 -4.019051 2.812320 1.159696 18 1 0 -3.447953 -0.745135 2.169197 19 1 0 -4.020037 -2.119038 1.162786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425703 0.000000 3 O 1.423919 2.567639 0.000000 4 C 3.902924 5.127578 3.953078 0.000000 5 C 2.765901 3.879476 3.246831 1.457317 0.000000 6 C 2.765903 3.879487 3.246823 2.500209 1.459867 7 C 3.902926 5.127593 3.953064 2.827156 2.500209 8 C 4.720181 6.054808 4.524640 2.435048 2.851609 9 C 4.720181 6.054801 4.524646 1.354904 2.453121 10 H 4.401539 5.512341 4.447677 1.089892 2.181928 11 H 4.401541 5.512366 4.447656 3.916944 3.474170 12 H 5.687807 7.033922 5.358512 3.396477 3.940131 13 H 5.687807 7.033912 5.358522 2.137972 3.453698 14 C 2.368258 3.102748 3.214774 3.753559 2.452552 15 C 2.368251 3.102718 3.214784 2.469423 1.374262 16 H 2.479432 2.737415 3.678105 3.447362 2.177930 17 H 2.969372 3.575704 3.605173 2.714999 2.146338 18 H 2.479434 2.737437 3.678094 4.249763 2.816485 19 H 2.969378 3.575745 3.605151 4.616594 3.435971 6 7 8 9 10 6 C 0.000000 7 C 1.457318 0.000000 8 C 2.453122 1.354904 0.000000 9 C 2.851610 2.435048 1.447990 0.000000 10 H 3.474170 3.916944 3.437093 2.136358 0.000000 11 H 2.181928 1.089892 2.136358 3.437093 5.006652 12 H 3.453699 2.137972 1.089534 2.180465 4.307889 13 H 3.940132 3.396477 2.180465 1.089534 2.494645 14 C 1.374261 2.469422 3.699034 4.216124 4.621341 15 C 2.452552 3.753559 4.216124 3.699035 2.684238 16 H 2.816484 4.249762 4.942261 4.611148 3.696780 17 H 3.435971 4.616594 4.853630 4.051811 2.486073 18 H 2.177930 3.447364 4.611149 4.942262 4.960207 19 H 2.146338 2.714998 4.051811 4.853631 5.556092 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 4.307889 2.463653 0.000000 14 C 2.684237 4.600953 5.304004 0.000000 15 C 4.621340 5.304004 4.600954 2.826571 0.000000 16 H 4.960206 6.025670 5.561172 2.711834 1.085888 17 H 5.556092 5.915146 4.779100 3.887661 1.084004 18 H 3.696781 5.561173 6.025671 1.085888 2.711833 19 H 2.486072 4.779099 5.915146 1.084004 3.887659 16 17 18 19 16 H 0.000000 17 H 1.796595 0.000000 18 H 2.184586 3.741755 0.000000 19 H 3.741755 4.931359 1.796595 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.810858 -0.000006 0.370535 2 8 0 -3.125714 0.000021 -0.180630 3 8 0 -1.421979 -0.000035 1.740323 4 6 0 1.801663 1.413582 -0.058746 5 6 0 0.656045 0.729938 -0.645231 6 6 0 0.656049 -0.729929 -0.645242 7 6 0 1.801670 -1.413574 -0.058764 8 6 0 2.852852 -0.723992 0.446465 9 6 0 2.852849 0.723998 0.446474 10 1 0 1.783923 2.503330 -0.058899 11 1 0 1.783934 -2.503322 -0.058930 12 1 0 3.719606 -1.231824 0.868282 13 1 0 3.719600 1.231829 0.868296 14 6 0 -0.485060 -1.413282 -0.990919 15 6 0 -0.485070 1.413289 -0.990896 16 1 0 -1.177518 1.092301 -1.763318 17 1 0 -0.601385 2.465682 -0.758505 18 1 0 -1.177514 -1.092285 -1.763332 19 1 0 -0.601372 -2.465678 -0.758541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051453 0.7010970 0.6546192 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7085466400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\yr3 comp lab\cheltropic ts pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000196 0.000004 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400172083317E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000029905 0.000000009 -0.000025541 2 8 0.000004253 -0.000000213 -0.000000102 3 8 -0.000001215 0.000000152 -0.000004273 4 6 -0.000009452 0.000001896 -0.000009599 5 6 0.000024684 0.000020990 0.000010959 6 6 0.000024009 -0.000020902 0.000010891 7 6 -0.000009393 -0.000001886 -0.000009506 8 6 0.000004219 -0.000010948 0.000001397 9 6 0.000004286 0.000010931 0.000001387 10 1 -0.000000103 0.000000234 0.000000162 11 1 -0.000000115 -0.000000247 0.000000149 12 1 -0.000000354 -0.000000108 0.000000199 13 1 -0.000000373 0.000000114 0.000000200 14 6 -0.000043106 -0.000002182 0.000021481 15 6 -0.000044178 0.000002365 0.000021623 16 1 0.000005673 -0.000002270 -0.000008712 17 1 0.000002973 -0.000001769 -0.000001121 18 1 0.000005464 0.000002286 -0.000008574 19 1 0.000002822 0.000001548 -0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044178 RMS 0.000012930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021712 RMS 0.000005222 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03763 0.00485 0.00565 0.00680 0.00822 Eigenvalues --- 0.00852 0.01048 0.01296 0.01493 0.01587 Eigenvalues --- 0.01723 0.01955 0.02178 0.02224 0.02301 Eigenvalues --- 0.02546 0.02864 0.03028 0.03198 0.03479 Eigenvalues --- 0.03558 0.04298 0.06475 0.07890 0.10186 Eigenvalues --- 0.10362 0.10912 0.11041 0.11057 0.11400 Eigenvalues --- 0.14738 0.14832 0.15975 0.22861 0.23486 Eigenvalues --- 0.25885 0.26180 0.27002 0.27110 0.27495 Eigenvalues --- 0.27972 0.30163 0.36908 0.38561 0.42190 Eigenvalues --- 0.50006 0.52649 0.57793 0.61896 0.64590 Eigenvalues --- 0.70893 Eigenvectors required to have negative eigenvalues: R4 R3 D33 D40 D30 1 -0.52463 -0.52417 -0.29762 0.29737 -0.23991 D43 R6 R5 A10 R11 1 0.23973 -0.11983 -0.11979 0.10938 0.08557 RFO step: Lambda0=4.540814808D-08 Lambda=-1.10056704D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010207 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69419 0.00000 0.00000 0.00003 0.00003 2.69422 R2 2.69082 0.00000 0.00000 0.00003 0.00003 2.69085 R3 4.47536 0.00002 0.00000 -0.00053 -0.00053 4.47483 R4 4.47535 0.00002 0.00000 -0.00052 -0.00052 4.47482 R5 4.68545 0.00000 0.00000 -0.00018 -0.00018 4.68526 R6 4.68545 0.00000 0.00000 -0.00018 -0.00018 4.68527 R7 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R8 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.75875 0.00001 0.00000 -0.00005 -0.00005 2.75870 R11 2.59698 -0.00002 0.00000 0.00005 0.00005 2.59703 R12 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R13 2.59698 -0.00002 0.00000 0.00005 0.00005 2.59703 R14 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R15 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R16 2.73630 0.00001 0.00000 -0.00001 -0.00001 2.73629 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R20 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R21 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R22 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 2.24435 0.00000 0.00000 -0.00017 -0.00017 2.24418 A2 1.86927 0.00000 0.00000 0.00013 0.00013 1.86940 A3 1.86925 0.00000 0.00000 0.00016 0.00016 1.86941 A4 1.47350 0.00000 0.00000 0.00015 0.00015 1.47366 A5 1.47352 0.00000 0.00000 0.00014 0.00014 1.47365 A6 1.98244 0.00000 0.00000 -0.00002 -0.00002 1.98243 A7 1.98246 0.00000 0.00000 -0.00005 -0.00005 1.98242 A8 2.43127 0.00000 0.00000 -0.00002 -0.00002 2.43125 A9 2.43125 0.00000 0.00000 0.00001 0.00001 2.43126 A10 1.27892 -0.00001 0.00000 0.00008 0.00008 1.27900 A11 1.18656 0.00000 0.00000 0.00006 0.00006 1.18662 A12 1.18656 0.00000 0.00000 0.00006 0.00006 1.18662 A13 0.91240 0.00000 0.00000 0.00003 0.00003 0.91244 A14 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A15 2.04451 0.00000 0.00000 0.00001 0.00001 2.04453 A16 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A17 2.05908 0.00000 0.00000 0.00001 0.00001 2.05910 A18 2.11848 0.00000 0.00000 0.00004 0.00004 2.11851 A19 2.09122 0.00000 0.00000 -0.00008 -0.00008 2.09115 A20 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A21 2.09122 0.00000 0.00000 -0.00008 -0.00008 2.09115 A22 2.11848 0.00000 0.00000 0.00004 0.00004 2.11851 A23 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A24 2.04451 0.00000 0.00000 0.00001 0.00001 2.04453 A25 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A26 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A27 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A28 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A29 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A30 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A31 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A32 1.59430 0.00001 0.00000 0.00011 0.00011 1.59441 A33 1.97801 0.00000 0.00000 -0.00014 -0.00014 1.97787 A34 2.16691 0.00001 0.00000 -0.00001 -0.00001 2.16690 A35 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A36 1.95094 0.00000 0.00000 -0.00002 -0.00002 1.95092 A37 1.59430 0.00001 0.00000 0.00011 0.00011 1.59441 A38 1.97801 0.00000 0.00000 -0.00014 -0.00014 1.97787 A39 2.16691 0.00001 0.00000 -0.00001 -0.00001 2.16690 A40 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A41 1.95094 0.00000 0.00000 -0.00002 -0.00002 1.95092 D1 2.68138 0.00000 0.00000 0.00013 0.00013 2.68151 D2 -1.41921 0.00000 0.00000 0.00013 0.00013 -1.41908 D3 -1.02176 0.00000 0.00000 0.00000 0.00000 -1.02176 D4 1.16084 0.00000 0.00000 0.00000 0.00000 1.16083 D5 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87972 D6 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06232 D7 1.34680 0.00000 0.00000 -0.00001 -0.00001 1.34679 D8 -2.75379 0.00000 0.00000 -0.00001 -0.00001 -2.75380 D9 -2.68141 0.00000 0.00000 -0.00010 -0.00010 -2.68150 D10 1.41918 0.00000 0.00000 -0.00010 -0.00010 1.41908 D11 1.02174 0.00000 0.00000 0.00004 0.00004 1.02178 D12 -1.16086 0.00000 0.00000 0.00004 0.00004 -1.16082 D13 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87972 D14 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06232 D15 -1.34680 0.00000 0.00000 0.00001 0.00001 -1.34679 D16 2.75379 0.00000 0.00000 0.00001 0.00001 2.75380 D17 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D18 2.98498 0.00000 0.00000 -0.00016 -0.00016 2.98482 D19 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D20 -0.17377 0.00000 0.00000 -0.00017 -0.00017 -0.17393 D21 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D22 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D23 3.13348 0.00000 0.00000 0.00001 0.00001 3.13349 D24 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.96258 0.00000 0.00000 -0.00015 -0.00015 2.96243 D27 -2.96258 0.00000 0.00000 0.00015 0.00015 -2.96243 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.16304 0.00000 0.00000 0.00006 0.00006 -2.16297 D30 2.68426 0.00001 0.00000 -0.00019 -0.00019 2.68408 D31 -0.09460 0.00000 0.00000 -0.00004 -0.00004 -0.09464 D32 0.79331 0.00000 0.00000 -0.00009 -0.00009 0.79322 D33 -0.64258 0.00001 0.00000 -0.00035 -0.00035 -0.64292 D34 2.86175 0.00000 0.00000 -0.00019 -0.00019 2.86155 D35 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D36 3.13340 0.00000 0.00000 0.00001 0.00001 3.13341 D37 -2.98498 0.00000 0.00000 0.00017 0.00017 -2.98482 D38 0.17376 0.00000 0.00000 0.00017 0.00017 0.17393 D39 -0.79331 0.00000 0.00000 0.00010 0.00010 -0.79322 D40 0.64257 -0.00001 0.00000 0.00035 0.00035 0.64292 D41 -2.86174 0.00000 0.00000 0.00019 0.00019 -2.86155 D42 2.16304 0.00000 0.00000 -0.00006 -0.00006 2.16297 D43 -2.68427 -0.00001 0.00000 0.00019 0.00019 -2.68408 D44 0.09460 0.00000 0.00000 0.00003 0.00003 0.09464 D45 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D46 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D47 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D48 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D51 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000385 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy= 1.720127D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4257 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4239 -DE/DX = 0.0 ! ! R3 R(1,14) 2.3683 -DE/DX = 0.0 ! ! R4 R(1,15) 2.3683 -DE/DX = 0.0 ! ! R5 R(1,16) 2.4794 -DE/DX = 0.0 ! ! R6 R(1,18) 2.4794 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R8 R(4,9) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4599 -DE/DX = 0.0 ! ! R11 R(5,15) 1.3743 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4573 -DE/DX = 0.0 ! ! R13 R(6,14) 1.3743 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3549 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0899 -DE/DX = 0.0 ! ! R16 R(8,9) 1.448 -DE/DX = 0.0 ! ! R17 R(8,12) 1.0895 -DE/DX = 0.0 ! ! R18 R(9,13) 1.0895 -DE/DX = 0.0 ! ! R19 R(14,18) 1.0859 -DE/DX = 0.0 ! ! R20 R(14,19) 1.084 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0859 -DE/DX = 0.0 ! ! R22 R(15,17) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.5917 -DE/DX = 0.0 ! ! A2 A(2,1,14) 107.1013 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.1001 -DE/DX = 0.0 ! ! A4 A(2,1,16) 84.4255 -DE/DX = 0.0 ! ! A5 A(2,1,18) 84.4264 -DE/DX = 0.0 ! ! A6 A(3,1,14) 113.5857 -DE/DX = 0.0 ! ! A7 A(3,1,15) 113.5868 -DE/DX = 0.0 ! ! A8 A(3,1,16) 139.3016 -DE/DX = 0.0 ! ! A9 A(3,1,18) 139.3004 -DE/DX = 0.0 ! ! A10 A(14,1,15) 73.2767 -DE/DX = 0.0 ! ! A11 A(14,1,16) 67.985 -DE/DX = 0.0 ! ! A12 A(15,1,18) 67.985 -DE/DX = 0.0 ! ! A13 A(16,1,18) 52.2769 -DE/DX = 0.0 ! ! A14 A(5,4,9) 121.4131 -DE/DX = 0.0 ! ! A15 A(5,4,10) 117.142 -DE/DX = 0.0 ! ! A16 A(9,4,10) 121.4374 -DE/DX = 0.0 ! ! A17 A(4,5,6) 117.9767 -DE/DX = 0.0 ! ! A18 A(4,5,15) 121.3798 -DE/DX = 0.0 ! ! A19 A(6,5,15) 119.8182 -DE/DX = 0.0 ! ! A20 A(5,6,7) 117.9766 -DE/DX = 0.0 ! ! A21 A(5,6,14) 119.8183 -DE/DX = 0.0 ! ! A22 A(7,6,14) 121.3797 -DE/DX = 0.0 ! ! A23 A(6,7,8) 121.4131 -DE/DX = 0.0 ! ! A24 A(6,7,11) 117.142 -DE/DX = 0.0 ! ! A25 A(8,7,11) 121.4374 -DE/DX = 0.0 ! ! A26 A(7,8,9) 120.5942 -DE/DX = 0.0 ! ! A27 A(7,8,12) 121.6238 -DE/DX = 0.0 ! ! A28 A(9,8,12) 117.7814 -DE/DX = 0.0 ! ! A29 A(4,9,8) 120.5941 -DE/DX = 0.0 ! ! A30 A(4,9,13) 121.6238 -DE/DX = 0.0 ! ! A31 A(8,9,13) 117.7814 -DE/DX = 0.0 ! ! A32 A(1,14,6) 91.3467 -DE/DX = 0.0 ! ! A33 A(1,14,19) 113.3316 -DE/DX = 0.0 ! ! A34 A(6,14,18) 124.1547 -DE/DX = 0.0 ! ! A35 A(6,14,19) 121.1931 -DE/DX = 0.0 ! ! A36 A(18,14,19) 111.7805 -DE/DX = 0.0 ! ! A37 A(1,15,5) 91.3469 -DE/DX = 0.0 ! ! A38 A(1,15,17) 113.3317 -DE/DX = 0.0 ! ! A39 A(5,15,16) 124.1545 -DE/DX = 0.0 ! ! A40 A(5,15,17) 121.193 -DE/DX = 0.0 ! ! A41 A(16,15,17) 111.7805 -DE/DX = 0.0 ! ! D1 D(2,1,14,6) 153.6317 -DE/DX = 0.0 ! ! D2 D(2,1,14,19) -81.3147 -DE/DX = 0.0 ! ! D3 D(3,1,14,6) -58.5425 -DE/DX = 0.0 ! ! D4 D(3,1,14,19) 66.5111 -DE/DX = 0.0 ! ! D5 D(15,1,14,6) 50.4058 -DE/DX = 0.0 ! ! D6 D(15,1,14,19) 175.4595 -DE/DX = 0.0 ! ! D7 D(16,1,14,6) 77.1659 -DE/DX = 0.0 ! ! D8 D(16,1,14,19) -157.7805 -DE/DX = 0.0 ! ! D9 D(2,1,15,5) -153.6333 -DE/DX = 0.0 ! ! D10 D(2,1,15,17) 81.313 -DE/DX = 0.0 ! ! D11 D(3,1,15,5) 58.5411 -DE/DX = 0.0 ! ! D12 D(3,1,15,17) -66.5126 -DE/DX = 0.0 ! ! D13 D(14,1,15,5) -50.4058 -DE/DX = 0.0 ! ! D14 D(14,1,15,17) -175.4595 -DE/DX = 0.0 ! ! D15 D(18,1,15,5) -77.1658 -DE/DX = 0.0 ! ! D16 D(18,1,15,17) 157.7804 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 1.4517 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) 171.0266 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.5309 -DE/DX = 0.0 ! ! D20 D(10,4,5,15) -9.956 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) -1.4895 -DE/DX = 0.0 ! ! D22 D(5,4,9,13) 178.8021 -DE/DX = 0.0 ! ! D23 D(10,4,9,8) 179.5354 -DE/DX = 0.0 ! ! D24 D(10,4,9,13) -0.173 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.0001 -DE/DX = 0.0 ! ! D26 D(4,5,6,14) 169.7436 -DE/DX = 0.0 ! ! D27 D(15,5,6,7) -169.7433 -DE/DX = 0.0 ! ! D28 D(15,5,6,14) 0.0002 -DE/DX = 0.0 ! ! D29 D(4,5,15,1) -123.9328 -DE/DX = 0.0 ! ! D30 D(4,5,15,16) 153.797 -DE/DX = 0.0 ! ! D31 D(4,5,15,17) -5.4201 -DE/DX = 0.0 ! ! D32 D(6,5,15,1) 45.4533 -DE/DX = 0.0 ! ! D33 D(6,5,15,16) -36.8169 -DE/DX = 0.0 ! ! D34 D(6,5,15,17) 163.966 -DE/DX = 0.0 ! ! D35 D(5,6,7,8) -1.4519 -DE/DX = 0.0 ! ! D36 D(5,6,7,11) 179.5308 -DE/DX = 0.0 ! ! D37 D(14,6,7,8) -171.0269 -DE/DX = 0.0 ! ! D38 D(14,6,7,11) 9.9558 -DE/DX = 0.0 ! ! D39 D(5,6,14,1) -45.4533 -DE/DX = 0.0 ! ! D40 D(5,6,14,18) 36.8164 -DE/DX = 0.0 ! ! D41 D(5,6,14,19) -163.9658 -DE/DX = 0.0 ! ! D42 D(7,6,14,1) 123.9328 -DE/DX = 0.0 ! ! D43 D(7,6,14,18) -153.7974 -DE/DX = 0.0 ! ! D44 D(7,6,14,19) 5.4204 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) 1.4895 -DE/DX = 0.0 ! ! D46 D(6,7,8,12) -178.8021 -DE/DX = 0.0 ! ! D47 D(11,7,8,9) -179.5354 -DE/DX = 0.0 ! ! D48 D(11,7,8,12) 0.173 -DE/DX = 0.0 ! ! D49 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D50 D(7,8,9,13) 179.7194 -DE/DX = 0.0 ! ! D51 D(12,8,9,4) -179.7193 -DE/DX = 0.0 ! ! D52 D(12,8,9,13) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.805217 0.345697 0.037398 2 8 0 -1.492745 0.345810 0.594217 3 8 0 -3.188198 0.344895 -1.334050 4 6 0 -6.419273 1.760254 0.450254 5 6 0 -5.276324 1.076751 1.042087 6 6 0 -5.276615 -0.383116 1.043002 7 6 0 -6.419837 -1.066902 0.452023 8 6 0 -7.468700 -0.377429 -0.058151 9 6 0 -7.468411 1.070561 -0.059057 10 1 0 -6.401319 2.849998 0.449808 11 1 0 -6.402317 -2.156653 0.452941 12 1 0 -8.333730 -0.885354 -0.483380 13 1 0 -8.333239 1.578299 -0.484920 14 6 0 -4.137140 -1.066476 1.394010 15 6 0 -4.136573 1.760094 1.392236 16 1 0 -3.447518 1.439450 2.167829 17 1 0 -4.019051 2.812320 1.159696 18 1 0 -3.447953 -0.745135 2.169197 19 1 0 -4.020037 -2.119038 1.162786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425703 0.000000 3 O 1.423919 2.567639 0.000000 4 C 3.902924 5.127578 3.953078 0.000000 5 C 2.765901 3.879476 3.246831 1.457317 0.000000 6 C 2.765903 3.879487 3.246823 2.500209 1.459867 7 C 3.902926 5.127593 3.953064 2.827156 2.500209 8 C 4.720181 6.054808 4.524640 2.435048 2.851609 9 C 4.720181 6.054801 4.524646 1.354904 2.453121 10 H 4.401539 5.512341 4.447677 1.089892 2.181928 11 H 4.401541 5.512366 4.447656 3.916944 3.474170 12 H 5.687807 7.033922 5.358512 3.396477 3.940131 13 H 5.687807 7.033912 5.358522 2.137972 3.453698 14 C 2.368258 3.102748 3.214774 3.753559 2.452552 15 C 2.368251 3.102718 3.214784 2.469423 1.374262 16 H 2.479432 2.737415 3.678105 3.447362 2.177930 17 H 2.969372 3.575704 3.605173 2.714999 2.146338 18 H 2.479434 2.737437 3.678094 4.249763 2.816485 19 H 2.969378 3.575745 3.605151 4.616594 3.435971 6 7 8 9 10 6 C 0.000000 7 C 1.457318 0.000000 8 C 2.453122 1.354904 0.000000 9 C 2.851610 2.435048 1.447990 0.000000 10 H 3.474170 3.916944 3.437093 2.136358 0.000000 11 H 2.181928 1.089892 2.136358 3.437093 5.006652 12 H 3.453699 2.137972 1.089534 2.180465 4.307889 13 H 3.940132 3.396477 2.180465 1.089534 2.494645 14 C 1.374261 2.469422 3.699034 4.216124 4.621341 15 C 2.452552 3.753559 4.216124 3.699035 2.684238 16 H 2.816484 4.249762 4.942261 4.611148 3.696780 17 H 3.435971 4.616594 4.853630 4.051811 2.486073 18 H 2.177930 3.447364 4.611149 4.942262 4.960207 19 H 2.146338 2.714998 4.051811 4.853631 5.556092 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 4.307889 2.463653 0.000000 14 C 2.684237 4.600953 5.304004 0.000000 15 C 4.621340 5.304004 4.600954 2.826571 0.000000 16 H 4.960206 6.025670 5.561172 2.711834 1.085888 17 H 5.556092 5.915146 4.779100 3.887661 1.084004 18 H 3.696781 5.561173 6.025671 1.085888 2.711833 19 H 2.486072 4.779099 5.915146 1.084004 3.887659 16 17 18 19 16 H 0.000000 17 H 1.796595 0.000000 18 H 2.184586 3.741755 0.000000 19 H 3.741755 4.931359 1.796595 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.810858 -0.000006 0.370535 2 8 0 -3.125714 0.000021 -0.180630 3 8 0 -1.421979 -0.000035 1.740323 4 6 0 1.801663 1.413582 -0.058746 5 6 0 0.656045 0.729938 -0.645231 6 6 0 0.656049 -0.729929 -0.645242 7 6 0 1.801670 -1.413574 -0.058764 8 6 0 2.852852 -0.723992 0.446465 9 6 0 2.852849 0.723998 0.446474 10 1 0 1.783923 2.503330 -0.058899 11 1 0 1.783934 -2.503322 -0.058930 12 1 0 3.719606 -1.231824 0.868282 13 1 0 3.719600 1.231829 0.868296 14 6 0 -0.485060 -1.413282 -0.990919 15 6 0 -0.485070 1.413289 -0.990896 16 1 0 -1.177518 1.092301 -1.763318 17 1 0 -0.601385 2.465682 -0.758505 18 1 0 -1.177514 -1.092285 -1.763332 19 1 0 -0.601372 -2.465678 -0.758541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051453 0.7010970 0.6546192 ********************************************************************** 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 -- -1.17909 -1.10951 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85896 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55494 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04672 Alpha virt. eigenvalues -- 0.08205 0.10206 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28956 0.29298 Alpha virt. eigenvalues -- 0.30125 0.30215 0.33745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.659931 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.672790 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.643824 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172180 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.948768 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.948770 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.172178 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125509 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.125507 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844512 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844513 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849772 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849772 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412572 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.412574 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824294 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834120 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824295 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834120 Mulliken charges: 1 1 S 1.340069 2 O -0.672790 3 O -0.643824 4 C -0.172180 5 C 0.051232 6 C 0.051230 7 C -0.172178 8 C -0.125509 9 C -0.125507 10 H 0.155488 11 H 0.155487 12 H 0.150228 13 H 0.150228 14 C -0.412572 15 C -0.412574 16 H 0.175706 17 H 0.165880 18 H 0.175705 19 H 0.165880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.340069 2 O -0.672790 3 O -0.643824 4 C -0.016693 5 C 0.051232 6 C 0.051230 7 C -0.016691 8 C 0.024719 9 C 0.024721 14 C -0.070986 15 C -0.070987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2230 Y= 0.0000 Z= -1.9526 Tot= 3.7683 N-N= 3.377085466400D+02 E-N=-6.035161619597D+02 KE=-3.434118098554D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|CMM314|20-Oct-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|S,-2.8052171508,0.3456974715,0.0 373981335|O,-1.4927450473,0.3458102323,0.594216657|O,-3.1881978947,0.3 448946429,-1.3340497262|C,-6.4192728476,1.7602535267,0.4502541011|C,-5 .2763241353,1.0767511396,1.0420871146|C,-5.2766154752,-0.3831156745,1. 0430020577|C,-6.4198369414,-1.0669019837,0.4520234174|C,-7.4686999494, -0.3774285919,-0.0581514821|C,-7.4684113394,1.0705607523,-0.0590572964 |H,-6.4013186189,2.8499978608,0.4498079352|H,-6.4023173131,-2.15665309 23,0.452940857|H,-8.3337300191,-0.8853538786,-0.4833797829|H,-8.333239 1406,1.5782985134,-0.4849204068|C,-4.1371397494,-1.0664760104,1.394010 2935|C,-4.1365727151,1.7600941354,1.392236175|H,-3.4475178346,1.439450 3787,2.1678293124|H,-4.0190508912,2.8123201134,1.1596961668|H,-3.44795 25431,-0.7451351333,2.1691969867|H,-4.0200367838,-2.1190383121,1.16278 64864||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=9.165e-009 |RMSF=1.293e-005|Dipole=-1.271332,0.0007242,0.7627337|PG=C01 [X(C8H8O2 S1)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 20 15:40:57 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\yr3 comp lab\cheltropic ts pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.8052171508,0.3456974715,0.0373981335 O,0,-1.4927450473,0.3458102323,0.594216657 O,0,-3.1881978947,0.3448946429,-1.3340497262 C,0,-6.4192728476,1.7602535267,0.4502541011 C,0,-5.2763241353,1.0767511396,1.0420871146 C,0,-5.2766154752,-0.3831156745,1.0430020577 C,0,-6.4198369414,-1.0669019837,0.4520234174 C,0,-7.4686999494,-0.3774285919,-0.0581514821 C,0,-7.4684113394,1.0705607523,-0.0590572964 H,0,-6.4013186189,2.8499978608,0.4498079352 H,0,-6.4023173131,-2.1566530923,0.452940857 H,0,-8.3337300191,-0.8853538786,-0.4833797829 H,0,-8.3332391406,1.5782985134,-0.4849204068 C,0,-4.1371397494,-1.0664760104,1.3940102935 C,0,-4.1365727151,1.7600941354,1.392236175 H,0,-3.4475178346,1.4394503787,2.1678293124 H,0,-4.0190508912,2.8123201134,1.1596961668 H,0,-3.4479525431,-0.7451351333,2.1691969867 H,0,-4.0200367838,-2.1190383121,1.1627864864 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4257 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4239 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.3683 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.3683 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.4794 calculate D2E/DX2 analytically ! ! R6 R(1,18) 2.4794 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.3549 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4599 calculate D2E/DX2 analytically ! ! R11 R(5,15) 1.3743 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4573 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.3743 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3549 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.448 calculate D2E/DX2 analytically ! ! R17 R(8,12) 1.0895 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0859 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.084 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0859 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.5917 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 107.1013 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.1001 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 84.4255 calculate D2E/DX2 analytically ! ! A5 A(2,1,18) 84.4264 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 113.5857 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 113.5868 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 139.3016 calculate D2E/DX2 analytically ! ! A9 A(3,1,18) 139.3004 calculate D2E/DX2 analytically ! ! A10 A(14,1,15) 73.2767 calculate D2E/DX2 analytically ! ! A11 A(14,1,16) 67.985 calculate D2E/DX2 analytically ! ! A12 A(15,1,18) 67.985 calculate D2E/DX2 analytically ! ! A13 A(16,1,18) 52.2769 calculate D2E/DX2 analytically ! ! A14 A(5,4,9) 121.4131 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 117.142 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 121.4374 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 117.9767 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 121.3798 calculate D2E/DX2 analytically ! ! A19 A(6,5,15) 119.8182 calculate D2E/DX2 analytically ! ! A20 A(5,6,7) 117.9766 calculate D2E/DX2 analytically ! ! A21 A(5,6,14) 119.8183 calculate D2E/DX2 analytically ! ! A22 A(7,6,14) 121.3797 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 121.4131 calculate D2E/DX2 analytically ! ! A24 A(6,7,11) 117.142 calculate D2E/DX2 analytically ! ! A25 A(8,7,11) 121.4374 calculate D2E/DX2 analytically ! ! A26 A(7,8,9) 120.5942 calculate D2E/DX2 analytically ! ! A27 A(7,8,12) 121.6238 calculate D2E/DX2 analytically ! ! A28 A(9,8,12) 117.7814 calculate D2E/DX2 analytically ! ! A29 A(4,9,8) 120.5941 calculate D2E/DX2 analytically ! ! A30 A(4,9,13) 121.6238 calculate D2E/DX2 analytically ! ! A31 A(8,9,13) 117.7814 calculate D2E/DX2 analytically ! ! A32 A(1,14,6) 91.3467 calculate D2E/DX2 analytically ! ! A33 A(1,14,19) 113.3316 calculate D2E/DX2 analytically ! ! A34 A(6,14,18) 124.1547 calculate D2E/DX2 analytically ! ! A35 A(6,14,19) 121.1931 calculate D2E/DX2 analytically ! ! A36 A(18,14,19) 111.7805 calculate D2E/DX2 analytically ! ! A37 A(1,15,5) 91.3469 calculate D2E/DX2 analytically ! ! A38 A(1,15,17) 113.3317 calculate D2E/DX2 analytically ! ! A39 A(5,15,16) 124.1545 calculate D2E/DX2 analytically ! ! A40 A(5,15,17) 121.193 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 111.7805 calculate D2E/DX2 analytically ! ! D1 D(2,1,14,6) 153.6317 calculate D2E/DX2 analytically ! ! D2 D(2,1,14,19) -81.3147 calculate D2E/DX2 analytically ! ! D3 D(3,1,14,6) -58.5425 calculate D2E/DX2 analytically ! ! D4 D(3,1,14,19) 66.5111 calculate D2E/DX2 analytically ! ! D5 D(15,1,14,6) 50.4058 calculate D2E/DX2 analytically ! ! D6 D(15,1,14,19) 175.4595 calculate D2E/DX2 analytically ! ! D7 D(16,1,14,6) 77.1659 calculate D2E/DX2 analytically ! ! D8 D(16,1,14,19) -157.7805 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,5) -153.6333 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,17) 81.313 calculate D2E/DX2 analytically ! ! D11 D(3,1,15,5) 58.5411 calculate D2E/DX2 analytically ! ! D12 D(3,1,15,17) -66.5126 calculate D2E/DX2 analytically ! ! D13 D(14,1,15,5) -50.4058 calculate D2E/DX2 analytically ! ! D14 D(14,1,15,17) -175.4595 calculate D2E/DX2 analytically ! ! D15 D(18,1,15,5) -77.1658 calculate D2E/DX2 analytically ! ! D16 D(18,1,15,17) 157.7804 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 1.4517 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,15) 171.0266 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) -179.5309 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,15) -9.956 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) -1.4895 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,13) 178.8021 calculate D2E/DX2 analytically ! ! D23 D(10,4,9,8) 179.5354 calculate D2E/DX2 analytically ! ! D24 D(10,4,9,13) -0.173 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) 0.0001 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,14) 169.7436 calculate D2E/DX2 analytically ! ! D27 D(15,5,6,7) -169.7433 calculate D2E/DX2 analytically ! ! D28 D(15,5,6,14) 0.0002 calculate D2E/DX2 analytically ! ! D29 D(4,5,15,1) -123.9328 calculate D2E/DX2 analytically ! ! D30 D(4,5,15,16) 153.797 calculate D2E/DX2 analytically ! ! D31 D(4,5,15,17) -5.4201 calculate D2E/DX2 analytically ! ! D32 D(6,5,15,1) 45.4533 calculate D2E/DX2 analytically ! ! D33 D(6,5,15,16) -36.8169 calculate D2E/DX2 analytically ! ! D34 D(6,5,15,17) 163.966 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,8) -1.4519 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,11) 179.5308 calculate D2E/DX2 analytically ! ! D37 D(14,6,7,8) -171.0269 calculate D2E/DX2 analytically ! ! D38 D(14,6,7,11) 9.9558 calculate D2E/DX2 analytically ! ! D39 D(5,6,14,1) -45.4533 calculate D2E/DX2 analytically ! ! D40 D(5,6,14,18) 36.8164 calculate D2E/DX2 analytically ! ! D41 D(5,6,14,19) -163.9658 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,1) 123.9328 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,18) -153.7974 calculate D2E/DX2 analytically ! ! D44 D(7,6,14,19) 5.4204 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,9) 1.4895 calculate D2E/DX2 analytically ! ! D46 D(6,7,8,12) -178.8021 calculate D2E/DX2 analytically ! ! D47 D(11,7,8,9) -179.5354 calculate D2E/DX2 analytically ! ! D48 D(11,7,8,12) 0.173 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D50 D(7,8,9,13) 179.7194 calculate D2E/DX2 analytically ! ! D51 D(12,8,9,4) -179.7193 calculate D2E/DX2 analytically ! ! D52 D(12,8,9,13) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.805217 0.345697 0.037398 2 8 0 -1.492745 0.345810 0.594217 3 8 0 -3.188198 0.344895 -1.334050 4 6 0 -6.419273 1.760254 0.450254 5 6 0 -5.276324 1.076751 1.042087 6 6 0 -5.276615 -0.383116 1.043002 7 6 0 -6.419837 -1.066902 0.452023 8 6 0 -7.468700 -0.377429 -0.058151 9 6 0 -7.468411 1.070561 -0.059057 10 1 0 -6.401319 2.849998 0.449808 11 1 0 -6.402317 -2.156653 0.452941 12 1 0 -8.333730 -0.885354 -0.483380 13 1 0 -8.333239 1.578299 -0.484920 14 6 0 -4.137140 -1.066476 1.394010 15 6 0 -4.136573 1.760094 1.392236 16 1 0 -3.447518 1.439450 2.167829 17 1 0 -4.019051 2.812320 1.159696 18 1 0 -3.447953 -0.745135 2.169197 19 1 0 -4.020037 -2.119038 1.162786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425703 0.000000 3 O 1.423919 2.567639 0.000000 4 C 3.902924 5.127578 3.953078 0.000000 5 C 2.765901 3.879476 3.246831 1.457317 0.000000 6 C 2.765903 3.879487 3.246823 2.500209 1.459867 7 C 3.902926 5.127593 3.953064 2.827156 2.500209 8 C 4.720181 6.054808 4.524640 2.435048 2.851609 9 C 4.720181 6.054801 4.524646 1.354904 2.453121 10 H 4.401539 5.512341 4.447677 1.089892 2.181928 11 H 4.401541 5.512366 4.447656 3.916944 3.474170 12 H 5.687807 7.033922 5.358512 3.396477 3.940131 13 H 5.687807 7.033912 5.358522 2.137972 3.453698 14 C 2.368258 3.102748 3.214774 3.753559 2.452552 15 C 2.368251 3.102718 3.214784 2.469423 1.374262 16 H 2.479432 2.737415 3.678105 3.447362 2.177930 17 H 2.969372 3.575704 3.605173 2.714999 2.146338 18 H 2.479434 2.737437 3.678094 4.249763 2.816485 19 H 2.969378 3.575745 3.605151 4.616594 3.435971 6 7 8 9 10 6 C 0.000000 7 C 1.457318 0.000000 8 C 2.453122 1.354904 0.000000 9 C 2.851610 2.435048 1.447990 0.000000 10 H 3.474170 3.916944 3.437093 2.136358 0.000000 11 H 2.181928 1.089892 2.136358 3.437093 5.006652 12 H 3.453699 2.137972 1.089534 2.180465 4.307889 13 H 3.940132 3.396477 2.180465 1.089534 2.494645 14 C 1.374261 2.469422 3.699034 4.216124 4.621341 15 C 2.452552 3.753559 4.216124 3.699035 2.684238 16 H 2.816484 4.249762 4.942261 4.611148 3.696780 17 H 3.435971 4.616594 4.853630 4.051811 2.486073 18 H 2.177930 3.447364 4.611149 4.942262 4.960207 19 H 2.146338 2.714998 4.051811 4.853631 5.556092 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 4.307889 2.463653 0.000000 14 C 2.684237 4.600953 5.304004 0.000000 15 C 4.621340 5.304004 4.600954 2.826571 0.000000 16 H 4.960206 6.025670 5.561172 2.711834 1.085888 17 H 5.556092 5.915146 4.779100 3.887661 1.084004 18 H 3.696781 5.561173 6.025671 1.085888 2.711833 19 H 2.486072 4.779099 5.915146 1.084004 3.887659 16 17 18 19 16 H 0.000000 17 H 1.796595 0.000000 18 H 2.184586 3.741755 0.000000 19 H 3.741755 4.931359 1.796595 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.810858 -0.000006 0.370535 2 8 0 -3.125714 0.000021 -0.180630 3 8 0 -1.421979 -0.000035 1.740323 4 6 0 1.801663 1.413582 -0.058746 5 6 0 0.656045 0.729938 -0.645231 6 6 0 0.656049 -0.729929 -0.645242 7 6 0 1.801670 -1.413574 -0.058764 8 6 0 2.852852 -0.723992 0.446465 9 6 0 2.852849 0.723998 0.446474 10 1 0 1.783923 2.503330 -0.058899 11 1 0 1.783934 -2.503322 -0.058930 12 1 0 3.719606 -1.231824 0.868282 13 1 0 3.719600 1.231829 0.868296 14 6 0 -0.485060 -1.413282 -0.990919 15 6 0 -0.485070 1.413289 -0.990896 16 1 0 -1.177518 1.092301 -1.763318 17 1 0 -0.601385 2.465682 -0.758505 18 1 0 -1.177514 -1.092285 -1.763332 19 1 0 -0.601372 -2.465678 -0.758541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051453 0.7010970 0.6546192 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7085466400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\yr3 comp lab\cheltropic ts pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400172083505E-02 A.U. after 2 cycles NFock= 1 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.98D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.94D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.96 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 -- -1.17909 -1.10951 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85896 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55494 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04672 Alpha virt. eigenvalues -- 0.08205 0.10206 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28956 0.29298 Alpha virt. eigenvalues -- 0.30125 0.30215 0.33745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.659931 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.672790 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.643824 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172180 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.948769 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.948770 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.172178 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125509 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.125507 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844512 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844513 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849772 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849772 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412572 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.412573 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824294 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834120 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824295 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834120 Mulliken charges: 1 1 S 1.340069 2 O -0.672790 3 O -0.643824 4 C -0.172180 5 C 0.051231 6 C 0.051230 7 C -0.172178 8 C -0.125509 9 C -0.125507 10 H 0.155488 11 H 0.155487 12 H 0.150228 13 H 0.150228 14 C -0.412572 15 C -0.412573 16 H 0.175706 17 H 0.165880 18 H 0.175705 19 H 0.165880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.340069 2 O -0.672790 3 O -0.643824 4 C -0.016693 5 C 0.051231 6 C 0.051230 7 C -0.016691 8 C 0.024719 9 C 0.024721 14 C -0.070986 15 C -0.070987 APT charges: 1 1 S 1.671279 2 O -0.955550 3 O -0.792237 4 C -0.166534 5 C -0.081818 6 C -0.081820 7 C -0.166529 8 C -0.161507 9 C -0.161502 10 H 0.179004 11 H 0.179004 12 H 0.190461 13 H 0.190460 14 C -0.264979 15 C -0.264983 16 H 0.123323 17 H 0.220305 18 H 0.123322 19 H 0.220304 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.671279 2 O -0.955550 3 O -0.792237 4 C 0.012470 5 C -0.081818 6 C -0.081820 7 C 0.012474 8 C 0.028953 9 C 0.028958 14 C 0.078648 15 C 0.078645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2230 Y= 0.0000 Z= -1.9526 Tot= 3.7683 N-N= 3.377085466400D+02 E-N=-6.035161619567D+02 KE=-3.434118098629D+01 Exact polarizability: 160.752 -0.001 107.376 19.780 0.000 61.756 Approx polarizability: 131.040 -0.001 83.322 27.302 0.000 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.0134 -2.5345 -1.7657 -0.3898 -0.0181 0.6896 Low frequencies --- 1.0852 73.6061 77.6753 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2150865 77.7496590 29.4633211 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 -- -486.0134 73.6061 77.6753 Red. masses -- 5.9693 7.6314 6.2028 Frc consts -- 0.8308 0.0244 0.0220 IR Inten -- 10.1396 3.4678 1.6004 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 2 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 3 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 4 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 5 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 6 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 7 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 8 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 9 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 10 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 11 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 12 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 13 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 14 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 15 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 16 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 17 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 18 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 19 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 4 5 6 A A A Frequencies -- 97.9128 149.8569 165.3135 Red. masses -- 6.5304 10.1577 4.0984 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4857 4.9839 16.5609 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.21 0.00 0.17 0.00 -0.08 0.00 2 8 0.00 0.45 0.00 0.38 0.00 -0.25 0.00 0.11 0.00 3 8 0.00 -0.12 0.00 -0.17 0.00 0.27 0.00 0.15 0.00 4 6 -0.15 -0.01 0.08 -0.07 0.00 -0.12 0.03 0.00 -0.11 5 6 -0.05 -0.10 0.01 -0.04 0.00 -0.17 -0.03 -0.02 0.05 6 6 0.05 -0.10 -0.01 -0.04 0.00 -0.17 0.03 -0.02 -0.05 7 6 0.15 -0.01 -0.08 -0.07 0.00 -0.12 -0.03 0.00 0.11 8 6 0.08 0.08 -0.06 -0.18 0.00 0.10 -0.04 0.01 0.10 9 6 -0.08 0.08 0.06 -0.18 0.00 0.10 0.04 0.01 -0.10 10 1 -0.28 -0.01 0.16 -0.03 0.00 -0.21 0.08 0.00 -0.23 11 1 0.28 -0.01 -0.16 -0.03 0.00 -0.21 -0.08 0.00 0.23 12 1 0.16 0.14 -0.13 -0.25 0.00 0.25 -0.10 0.02 0.25 13 1 -0.16 0.14 0.13 -0.25 0.00 0.25 0.10 0.02 -0.25 14 6 0.09 -0.18 0.04 -0.08 0.00 -0.04 0.12 -0.05 -0.25 15 6 -0.09 -0.18 -0.04 -0.08 0.00 -0.04 -0.12 -0.05 0.25 16 1 -0.01 -0.22 -0.10 -0.17 0.00 0.03 -0.11 0.07 0.19 17 1 -0.17 -0.18 -0.07 -0.06 0.00 -0.03 -0.14 -0.08 0.40 18 1 0.01 -0.22 0.10 -0.17 0.00 0.03 0.11 0.07 -0.19 19 1 0.17 -0.18 0.07 -0.06 0.00 -0.03 0.14 -0.08 -0.40 7 8 9 A A A Frequencies -- 227.5720 241.3271 287.6202 Red. masses -- 5.2899 13.1934 3.8469 Frc consts -- 0.1614 0.4527 0.1875 IR Inten -- 5.2509 83.6652 24.9577 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.00 -0.01 0.00 0.50 0.00 0.08 0.00 -0.02 2 8 -0.16 0.00 0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 3 8 -0.20 0.00 0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 4 6 0.14 -0.01 -0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 5 6 0.13 -0.01 -0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 6 6 0.13 0.01 -0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 7 6 0.14 0.01 -0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 8 6 -0.01 0.00 0.15 0.01 0.02 0.06 0.03 0.00 -0.05 9 6 -0.01 0.00 0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 10 1 0.24 0.00 -0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 11 1 0.24 0.00 -0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 12 1 -0.09 0.00 0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 13 1 -0.09 0.00 0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 14 6 0.04 0.05 0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 15 6 0.04 -0.05 0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 16 1 0.02 -0.01 0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 17 1 0.02 -0.07 0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 18 1 0.02 0.01 0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 19 1 0.02 0.07 0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 10 11 12 A A A Frequencies -- 366.1501 410.2216 442.4812 Red. masses -- 3.6329 2.5418 2.6367 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4803 0.5068 0.9967 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.06 0.02 -0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 5 6 0.05 0.00 0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 6 6 0.05 0.00 0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 7 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 8 6 0.03 0.00 0.03 -0.06 -0.08 0.09 -0.07 0.07 0.14 9 6 0.03 0.00 0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 10 1 0.10 0.02 -0.12 0.12 0.02 0.15 -0.20 -0.01 0.14 11 1 0.10 -0.02 -0.12 -0.12 0.02 -0.15 0.20 -0.01 -0.14 12 1 0.03 0.00 0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 13 1 0.03 0.00 0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 14 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 15 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 16 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 17 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 18 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 19 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 13 14 15 A A A Frequencies -- 449.2351 486.3140 558.3604 Red. masses -- 2.9823 4.8314 6.7790 Frc consts -- 0.3546 0.6732 1.2452 IR Inten -- 47.0767 0.3602 1.1508 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 3 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 5 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 6 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 7 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 8 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 9 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 10 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 11 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 12 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 13 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 14 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 15 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 16 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 17 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 18 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 19 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 16 17 18 A A A Frequencies -- 708.2410 729.3406 741.2426 Red. masses -- 3.1347 1.1332 1.0747 Frc consts -- 0.9264 0.3552 0.3479 IR Inten -- 0.0284 3.3471 0.0046 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 4 6 0.00 -0.02 -0.04 0.02 0.01 -0.02 0.01 0.00 0.01 5 6 -0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 6 6 0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 7 6 0.00 -0.02 0.04 0.02 -0.01 -0.02 -0.01 0.00 -0.01 8 6 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.02 0.01 0.00 9 6 -0.04 0.00 0.06 0.01 0.00 -0.01 0.02 0.01 0.00 10 1 0.20 -0.01 -0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 11 1 -0.20 -0.01 0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 12 1 0.06 0.03 -0.07 -0.09 0.00 0.21 -0.02 -0.01 -0.01 13 1 -0.06 0.03 0.07 -0.09 0.00 0.21 0.02 -0.01 0.01 14 6 -0.02 0.04 0.03 -0.02 0.02 0.05 0.02 -0.01 -0.04 15 6 0.02 0.04 -0.03 -0.02 -0.02 0.05 -0.02 -0.01 0.04 16 1 0.16 -0.06 -0.12 -0.27 -0.15 0.32 -0.28 -0.17 0.34 17 1 -0.02 0.06 -0.17 0.19 0.10 -0.38 0.22 0.13 -0.45 18 1 -0.16 -0.06 0.12 -0.27 0.15 0.32 0.28 -0.17 -0.34 19 1 0.02 0.06 0.17 0.19 -0.10 -0.38 -0.22 0.13 0.45 19 20 21 A A A Frequencies -- 813.0109 820.6235 859.5081 Red. masses -- 1.2593 5.6168 2.7391 Frc consts -- 0.4904 2.2286 1.1922 IR Inten -- 73.9628 2.3859 6.3422 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 0.09 0.14 0.05 5 6 0.02 0.00 -0.05 0.11 0.01 0.05 -0.03 0.13 -0.05 6 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 -0.03 -0.13 -0.05 7 6 -0.03 0.00 0.06 0.06 0.22 0.03 0.09 -0.14 0.05 8 6 -0.02 0.00 0.05 0.27 -0.16 0.13 0.05 -0.03 0.03 9 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 0.05 0.03 0.03 10 1 0.12 0.00 -0.26 0.06 0.20 0.09 0.20 0.14 0.09 11 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 0.20 -0.14 0.09 12 1 0.24 0.00 -0.49 0.29 -0.05 0.14 0.14 0.10 0.00 13 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 0.14 -0.10 0.00 14 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 -0.10 -0.10 -0.03 15 6 0.00 -0.03 0.02 0.14 -0.05 0.08 -0.10 0.10 -0.03 16 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 -0.13 -0.14 0.07 17 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 -0.53 0.03 0.04 18 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 -0.13 0.14 0.07 19 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 -0.53 -0.03 0.04 22 23 24 A A A Frequencies -- 894.3090 944.5450 955.8809 Red. masses -- 1.4651 1.5137 1.6193 Frc consts -- 0.6904 0.7957 0.8717 IR Inten -- 1.1295 5.6542 7.1827 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 4 6 -0.03 0.03 0.10 0.02 0.06 0.05 -0.04 -0.09 0.00 5 6 0.03 0.00 -0.06 -0.02 -0.01 0.01 0.04 0.02 -0.05 6 6 -0.03 0.00 0.06 -0.02 0.01 0.01 -0.04 0.02 0.05 7 6 0.03 0.03 -0.10 0.02 -0.06 0.05 0.04 -0.09 0.00 8 6 0.03 -0.01 -0.06 0.04 -0.02 -0.02 0.02 0.02 -0.03 9 6 -0.03 -0.01 0.06 0.04 0.02 -0.02 -0.02 0.02 0.03 10 1 0.27 0.03 -0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.11 11 1 -0.27 0.03 0.48 0.13 -0.06 -0.15 0.05 -0.08 0.11 12 1 -0.16 -0.03 0.31 -0.04 0.04 0.22 -0.03 0.14 0.20 13 1 0.16 -0.03 -0.31 -0.04 -0.04 0.22 0.03 0.14 -0.20 14 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 -0.04 0.07 -0.07 15 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 16 1 -0.14 0.08 0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 17 1 0.11 -0.02 0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 18 1 0.14 0.08 -0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 19 1 -0.11 -0.02 -0.06 0.31 0.05 0.20 0.33 0.06 0.21 25 26 27 A A A Frequencies -- 956.6820 976.2158 985.6465 Red. masses -- 1.6686 2.9090 1.6946 Frc consts -- 0.8998 1.6334 0.9700 IR Inten -- 21.2597 194.9769 0.0190 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 2 8 -0.07 0.00 -0.04 0.19 0.00 0.10 0.00 0.00 0.00 3 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 4 6 0.06 0.04 -0.08 0.04 0.00 -0.07 0.05 0.01 -0.08 5 6 -0.01 0.00 0.01 -0.03 -0.02 0.05 -0.01 0.00 0.03 6 6 -0.01 0.00 0.01 -0.03 0.02 0.05 0.01 0.00 -0.03 7 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 -0.05 0.01 0.08 8 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 0.06 0.00 -0.13 9 6 -0.02 0.01 0.07 -0.02 0.01 0.04 -0.06 0.00 0.13 10 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 -0.15 0.01 0.33 11 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 0.15 0.01 -0.33 12 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 -0.26 -0.03 0.51 13 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 0.26 -0.03 -0.51 14 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 0.01 -0.01 0.01 15 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 -0.01 -0.01 -0.01 16 1 0.03 0.21 -0.16 -0.25 0.06 0.17 -0.02 0.07 -0.03 17 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 0.06 0.00 0.02 18 1 0.03 -0.21 -0.16 -0.25 -0.06 0.17 0.02 0.07 0.03 19 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 -0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1739 1049.1227 1103.5236 Red. masses -- 1.7294 1.1967 1.8017 Frc consts -- 1.0709 0.7760 1.2927 IR Inten -- 38.2307 2.1940 3.3065 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 2 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.02 -0.06 0.01 5 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 0.04 0.01 6 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 -0.04 0.01 7 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 0.02 0.06 0.01 8 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.15 -0.03 9 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.15 -0.03 10 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 0.53 -0.06 0.27 11 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 0.53 0.06 0.27 12 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 0.02 0.31 0.01 13 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 0.02 -0.31 0.01 14 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 0.01 -0.01 15 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 -0.01 -0.01 16 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 17 1 -0.25 -0.14 0.35 -0.29 -0.11 0.31 0.04 -0.01 0.03 18 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 -0.05 -0.03 0.02 19 1 -0.25 0.14 0.36 0.29 -0.11 -0.31 0.04 0.01 0.03 31 32 33 A A A Frequencies -- 1165.0165 1193.3648 1223.2332 Red. masses -- 1.3488 1.0583 17.7480 Frc consts -- 1.0786 0.8880 15.6466 IR Inten -- 11.2437 1.5639 220.8385 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 4 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 5 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 6 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 7 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 8 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.30 -0.06 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 11 1 -0.30 -0.06 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 12 1 0.24 0.51 0.11 0.26 0.57 0.13 -0.01 -0.02 0.01 13 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 14 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 15 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 16 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 17 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 18 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 19 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8186 1304.7180 1314.1433 Red. masses -- 1.3218 1.1456 1.1767 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0140 13.4075 55.9677 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 0.01 -0.02 0.00 5 6 0.05 0.08 0.03 -0.02 0.05 0.00 0.06 0.01 0.03 6 6 -0.05 0.08 -0.03 0.02 0.05 0.00 0.06 -0.01 0.03 7 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 0.01 0.02 0.00 8 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 0.05 -0.01 9 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 -0.01 10 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 -0.09 11 1 0.61 -0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 -0.09 12 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 -0.05 -0.03 -0.02 13 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 -0.05 0.03 -0.02 14 6 0.00 -0.03 0.01 0.01 0.00 0.01 0.02 0.01 0.00 15 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 16 1 -0.05 0.12 0.00 0.15 -0.39 0.02 -0.19 0.45 0.00 17 1 0.07 -0.01 0.00 0.43 -0.01 0.28 -0.38 0.01 -0.26 18 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 -0.19 -0.45 0.00 19 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 -0.38 -0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7668 1381.9596 1449.3296 Red. masses -- 2.0050 1.9509 6.6487 Frc consts -- 2.1682 2.1952 8.2285 IR Inten -- 0.1099 1.8948 28.9347 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 -0.19 -0.11 -0.10 5 6 0.06 0.08 0.04 0.05 0.07 0.02 0.17 0.36 0.08 6 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 0.17 -0.36 0.08 7 6 0.10 -0.08 0.05 0.06 0.00 0.03 -0.19 0.11 -0.10 8 6 0.04 0.07 0.02 -0.02 0.15 -0.01 0.03 -0.17 0.02 9 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 0.03 0.17 0.02 10 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 -0.02 -0.04 0.00 11 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 -0.02 0.04 0.00 12 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 0.22 0.31 0.11 13 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 0.22 -0.31 0.11 14 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 -0.04 0.02 -0.02 15 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 -0.04 -0.02 -0.02 16 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 17 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 18 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 19 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 40 41 42 A A A Frequencies -- 1532.5773 1640.6828 1652.0940 Red. masses -- 7.0206 9.5790 9.8629 Frc consts -- 9.7156 15.1921 15.8607 IR Inten -- 73.2321 3.5632 2.3258 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 0.29 -0.21 0.14 5 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.06 0.05 6 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.06 0.05 7 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 8 6 0.08 0.02 0.04 0.08 0.05 0.04 -0.28 -0.32 -0.14 9 6 0.08 -0.02 0.04 -0.08 0.05 -0.04 -0.28 0.32 -0.14 10 1 0.24 0.04 0.09 0.09 -0.03 0.03 0.04 -0.18 0.01 11 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 0.04 0.18 0.01 12 1 0.10 0.08 0.04 0.00 -0.12 0.01 -0.19 -0.04 -0.10 13 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 -0.19 0.04 -0.10 14 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 -0.13 -0.07 -0.05 15 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 -0.13 0.07 -0.05 16 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 17 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 18 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 19 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 43 44 45 A A A Frequencies -- 1729.3067 2698.7303 2702.1324 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8932 4.6943 4.7117 IR Inten -- 0.4878 17.2370 90.0122 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 11 1 0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 0.02 0.00 12 1 0.03 -0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 1 -0.03 -0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 14 6 -0.01 -0.02 -0.01 0.03 -0.04 0.04 -0.03 0.04 -0.04 15 6 0.01 -0.02 0.01 -0.03 -0.04 -0.04 -0.03 -0.04 -0.04 16 1 0.01 0.00 -0.02 0.39 0.15 0.42 0.38 0.14 0.42 17 1 -0.01 -0.02 0.00 -0.07 0.36 0.07 -0.07 0.38 0.07 18 1 -0.01 0.00 0.02 -0.39 0.15 -0.42 0.38 -0.14 0.42 19 1 0.01 -0.02 0.00 0.07 0.36 -0.07 -0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0344 2748.4175 2753.7091 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5196 53.1303 58.8743 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 8 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 9 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 10 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 11 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 12 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 13 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 17 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 18 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 19 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0112 2761.6548 2770.5863 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1387 249.4543 21.1299 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 8 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 9 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 10 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 11 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 12 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 13 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 14 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 15 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 16 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 17 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 18 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 19 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.055062574.167562756.93275 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09623 0.03365 0.03142 Rotational constants (GHZ): 2.00515 0.70110 0.65462 1 imaginary frequencies ignored. Zero-point vibrational energy 345403.8 (Joules/Mol) 82.55348 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.90 111.76 140.87 215.61 237.85 (Kelvin) 327.42 347.22 413.82 526.81 590.22 636.63 646.35 699.70 803.36 1019.00 1049.36 1066.48 1169.74 1180.69 1236.64 1286.71 1358.99 1375.30 1376.45 1404.56 1418.12 1474.99 1509.45 1587.72 1676.20 1716.98 1759.96 1825.54 1877.20 1890.76 1949.20 1988.33 2085.26 2205.03 2360.57 2376.99 2488.08 3882.87 3887.76 3948.05 3954.35 3961.97 3972.47 3973.40 3986.25 Zero-point correction= 0.131557 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095057 Sum of electronic and zero-point Energies= 0.135559 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099059 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.334 100.785 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.373 29.284 Vibration 1 0.599 1.966 4.055 Vibration 2 0.599 1.964 3.949 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.674 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.189224D-43 -43.723023 -100.675982 Total V=0 0.615213D+17 16.789026 38.658160 Vib (Bot) 0.244315D-57 -57.612050 -132.656647 Vib (Bot) 1 0.280058D+01 0.447247 1.029825 Vib (Bot) 2 0.265228D+01 0.423620 0.975420 Vib (Bot) 3 0.209686D+01 0.321570 0.740442 Vib (Bot) 4 0.135314D+01 0.131343 0.302427 Vib (Bot) 5 0.122089D+01 0.086678 0.199584 Vib (Bot) 6 0.866392D+00 -0.062285 -0.143417 Vib (Bot) 7 0.812018D+00 -0.090434 -0.208232 Vib (Bot) 8 0.665741D+00 -0.176694 -0.406854 Vib (Bot) 9 0.498527D+00 -0.302311 -0.696097 Vib (Bot) 10 0.431213D+00 -0.365308 -0.841153 Vib (Bot) 11 0.389913D+00 -0.409032 -0.941831 Vib (Bot) 12 0.381969D+00 -0.417972 -0.962417 Vib (Bot) 13 0.342039D+00 -0.465924 -1.072830 Vib (Bot) 14 0.278799D+00 -0.554708 -1.277263 Vib (V=0) 0.794327D+03 2.899999 6.677495 Vib (V=0) 1 0.334486D+01 0.524378 1.207425 Vib (V=0) 2 0.319900D+01 0.505014 1.162838 Vib (V=0) 3 0.265565D+01 0.424171 0.976690 Vib (V=0) 4 0.194256D+01 0.288375 0.664008 Vib (V=0) 5 0.181931D+01 0.259907 0.598458 Vib (V=0) 6 0.150032D+01 0.176183 0.405677 Vib (V=0) 7 0.145361D+01 0.162448 0.374051 Vib (V=0) 8 0.133259D+01 0.124698 0.287127 Vib (V=0) 9 0.120607D+01 0.081371 0.187364 Vib (V=0) 10 0.116026D+01 0.064556 0.148645 Vib (V=0) 11 0.113406D+01 0.054636 0.125804 Vib (V=0) 12 0.112921D+01 0.052773 0.121515 Vib (V=0) 13 0.110580D+01 0.043676 0.100567 Vib (V=0) 14 0.107248D+01 0.030388 0.069970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904716D+06 5.956512 13.715377 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000029907 0.000000015 -0.000025541 2 8 0.000004252 -0.000000215 -0.000000103 3 8 -0.000001215 0.000000150 -0.000004272 4 6 -0.000009452 0.000001896 -0.000009601 5 6 0.000024684 0.000020988 0.000010960 6 6 0.000024009 -0.000020904 0.000010891 7 6 -0.000009393 -0.000001886 -0.000009505 8 6 0.000004221 -0.000010948 0.000001397 9 6 0.000004286 0.000010932 0.000001386 10 1 -0.000000103 0.000000235 0.000000162 11 1 -0.000000115 -0.000000246 0.000000150 12 1 -0.000000355 -0.000000108 0.000000199 13 1 -0.000000373 0.000000113 0.000000200 14 6 -0.000043106 -0.000002181 0.000021480 15 6 -0.000044179 0.000002366 0.000021624 16 1 0.000005674 -0.000002271 -0.000008711 17 1 0.000002974 -0.000001768 -0.000001122 18 1 0.000005463 0.000002285 -0.000008574 19 1 0.000002822 0.000001549 -0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044179 RMS 0.000012930 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021712 RMS 0.000005222 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04091 0.00609 0.00667 0.00730 0.00844 Eigenvalues --- 0.00852 0.01084 0.01490 0.01654 0.01702 Eigenvalues --- 0.01806 0.01998 0.02111 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03281 0.03589 Eigenvalues --- 0.03693 0.04567 0.06616 0.07903 0.10307 Eigenvalues --- 0.10512 0.10922 0.11043 0.11050 0.11629 Eigenvalues --- 0.14792 0.14917 0.15919 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35684 0.38931 0.42780 Eigenvalues --- 0.49751 0.52281 0.55785 0.59530 0.63733 Eigenvalues --- 0.70388 Eigenvectors required to have negative eigenvalues: R4 R3 D33 D40 D30 1 -0.52909 -0.52909 -0.29150 0.29150 -0.24289 D43 R5 R6 A10 R11 1 0.24289 -0.11458 -0.11458 0.10807 0.09869 Angle between quadratic step and forces= 121.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009848 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69419 0.00000 0.00000 0.00002 0.00002 2.69421 R2 2.69082 0.00000 0.00000 0.00003 0.00003 2.69085 R3 4.47536 0.00002 0.00000 -0.00052 -0.00052 4.47484 R4 4.47535 0.00002 0.00000 -0.00051 -0.00051 4.47484 R5 4.68545 0.00000 0.00000 -0.00018 -0.00018 4.68526 R6 4.68545 0.00000 0.00000 -0.00019 -0.00019 4.68526 R7 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R8 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.75875 0.00001 0.00000 -0.00005 -0.00005 2.75870 R11 2.59698 -0.00002 0.00000 0.00005 0.00005 2.59703 R12 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R13 2.59698 -0.00002 0.00000 0.00005 0.00005 2.59703 R14 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R15 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R16 2.73630 0.00001 0.00000 -0.00001 -0.00001 2.73629 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R20 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R21 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R22 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 2.24435 0.00000 0.00000 -0.00016 -0.00016 2.24419 A2 1.86927 0.00000 0.00000 0.00013 0.00013 1.86940 A3 1.86925 0.00000 0.00000 0.00015 0.00015 1.86940 A4 1.47350 0.00000 0.00000 0.00016 0.00016 1.47366 A5 1.47352 0.00000 0.00000 0.00014 0.00014 1.47366 A6 1.98244 0.00000 0.00000 -0.00003 -0.00003 1.98242 A7 1.98246 0.00000 0.00000 -0.00005 -0.00005 1.98242 A8 2.43127 0.00000 0.00000 -0.00002 -0.00002 2.43125 A9 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A10 1.27892 -0.00001 0.00000 0.00008 0.00008 1.27900 A11 1.18656 0.00000 0.00000 0.00006 0.00006 1.18662 A12 1.18656 0.00000 0.00000 0.00006 0.00006 1.18662 A13 0.91240 0.00000 0.00000 0.00003 0.00003 0.91243 A14 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A15 2.04451 0.00000 0.00000 0.00001 0.00001 2.04453 A16 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A17 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A18 2.11848 0.00000 0.00000 0.00004 0.00004 2.11851 A19 2.09122 0.00000 0.00000 -0.00008 -0.00008 2.09115 A20 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A21 2.09122 0.00000 0.00000 -0.00008 -0.00008 2.09115 A22 2.11848 0.00000 0.00000 0.00004 0.00004 2.11851 A23 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A24 2.04451 0.00000 0.00000 0.00001 0.00001 2.04453 A25 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A26 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A27 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A28 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A29 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A30 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A31 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A32 1.59430 0.00001 0.00000 0.00010 0.00010 1.59440 A33 1.97801 0.00000 0.00000 -0.00013 -0.00013 1.97789 A34 2.16691 0.00001 0.00000 -0.00001 -0.00001 2.16689 A35 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A36 1.95094 0.00000 0.00000 -0.00002 -0.00002 1.95092 A37 1.59430 0.00001 0.00000 0.00010 0.00010 1.59440 A38 1.97801 0.00000 0.00000 -0.00013 -0.00013 1.97789 A39 2.16691 0.00001 0.00000 -0.00001 -0.00001 2.16689 A40 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A41 1.95094 0.00000 0.00000 -0.00002 -0.00002 1.95092 D1 2.68138 0.00000 0.00000 0.00014 0.00014 2.68151 D2 -1.41921 0.00000 0.00000 0.00014 0.00014 -1.41907 D3 -1.02176 0.00000 0.00000 0.00000 0.00000 -1.02176 D4 1.16084 0.00000 0.00000 0.00001 0.00001 1.16084 D5 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D6 3.06235 0.00000 0.00000 -0.00001 -0.00001 3.06233 D7 1.34680 0.00000 0.00000 0.00000 0.00000 1.34680 D8 -2.75379 0.00000 0.00000 0.00000 0.00000 -2.75379 D9 -2.68141 0.00000 0.00000 -0.00011 -0.00011 -2.68152 D10 1.41918 0.00000 0.00000 -0.00011 -0.00011 1.41907 D11 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D12 -1.16086 0.00000 0.00000 0.00002 0.00002 -1.16084 D13 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D14 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D15 -1.34680 0.00000 0.00000 0.00000 0.00000 -1.34680 D16 2.75379 0.00000 0.00000 0.00000 0.00000 2.75379 D17 0.02534 0.00000 0.00000 0.00001 0.00001 0.02534 D18 2.98498 0.00000 0.00000 -0.00015 -0.00015 2.98483 D19 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D20 -0.17377 0.00000 0.00000 -0.00015 -0.00015 -0.17392 D21 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D22 3.12068 0.00000 0.00000 -0.00001 -0.00001 3.12068 D23 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D24 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.96258 0.00000 0.00000 -0.00014 -0.00014 2.96244 D27 -2.96258 0.00000 0.00000 0.00014 0.00014 -2.96244 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.16304 0.00000 0.00000 0.00006 0.00006 -2.16298 D30 2.68426 0.00001 0.00000 -0.00018 -0.00018 2.68408 D31 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09463 D32 0.79331 0.00000 0.00000 -0.00009 -0.00009 0.79322 D33 -0.64258 0.00001 0.00000 -0.00033 -0.00033 -0.64290 D34 2.86175 0.00000 0.00000 -0.00018 -0.00018 2.86157 D35 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D36 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D37 -2.98498 0.00000 0.00000 0.00015 0.00015 -2.98483 D38 0.17376 0.00000 0.00000 0.00016 0.00016 0.17392 D39 -0.79331 0.00000 0.00000 0.00009 0.00009 -0.79322 D40 0.64257 -0.00001 0.00000 0.00034 0.00034 0.64290 D41 -2.86174 0.00000 0.00000 0.00017 0.00017 -2.86157 D42 2.16304 0.00000 0.00000 -0.00006 -0.00006 2.16298 D43 -2.68427 -0.00001 0.00000 0.00019 0.00019 -2.68408 D44 0.09460 0.00000 0.00000 0.00002 0.00002 0.09463 D45 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D46 -3.12068 0.00000 0.00000 0.00001 0.00001 -3.12068 D47 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D48 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D51 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000346 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy= 1.692929D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4257 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4239 -DE/DX = 0.0 ! ! R3 R(1,14) 2.3683 -DE/DX = 0.0 ! ! R4 R(1,15) 2.3683 -DE/DX = 0.0 ! ! R5 R(1,16) 2.4794 -DE/DX = 0.0 ! ! R6 R(1,18) 2.4794 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R8 R(4,9) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4599 -DE/DX = 0.0 ! ! R11 R(5,15) 1.3743 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4573 -DE/DX = 0.0 ! ! R13 R(6,14) 1.3743 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3549 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0899 -DE/DX = 0.0 ! ! R16 R(8,9) 1.448 -DE/DX = 0.0 ! ! R17 R(8,12) 1.0895 -DE/DX = 0.0 ! ! R18 R(9,13) 1.0895 -DE/DX = 0.0 ! ! R19 R(14,18) 1.0859 -DE/DX = 0.0 ! ! R20 R(14,19) 1.084 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0859 -DE/DX = 0.0 ! ! R22 R(15,17) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.5917 -DE/DX = 0.0 ! ! A2 A(2,1,14) 107.1013 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.1001 -DE/DX = 0.0 ! ! A4 A(2,1,16) 84.4255 -DE/DX = 0.0 ! ! A5 A(2,1,18) 84.4264 -DE/DX = 0.0 ! ! A6 A(3,1,14) 113.5857 -DE/DX = 0.0 ! ! A7 A(3,1,15) 113.5868 -DE/DX = 0.0 ! ! A8 A(3,1,16) 139.3016 -DE/DX = 0.0 ! ! A9 A(3,1,18) 139.3004 -DE/DX = 0.0 ! ! A10 A(14,1,15) 73.2767 -DE/DX = 0.0 ! ! A11 A(14,1,16) 67.985 -DE/DX = 0.0 ! ! A12 A(15,1,18) 67.985 -DE/DX = 0.0 ! ! A13 A(16,1,18) 52.2769 -DE/DX = 0.0 ! ! A14 A(5,4,9) 121.4131 -DE/DX = 0.0 ! ! A15 A(5,4,10) 117.142 -DE/DX = 0.0 ! ! A16 A(9,4,10) 121.4374 -DE/DX = 0.0 ! ! A17 A(4,5,6) 117.9767 -DE/DX = 0.0 ! ! A18 A(4,5,15) 121.3798 -DE/DX = 0.0 ! ! A19 A(6,5,15) 119.8182 -DE/DX = 0.0 ! ! A20 A(5,6,7) 117.9766 -DE/DX = 0.0 ! ! A21 A(5,6,14) 119.8183 -DE/DX = 0.0 ! ! A22 A(7,6,14) 121.3797 -DE/DX = 0.0 ! ! A23 A(6,7,8) 121.4131 -DE/DX = 0.0 ! ! A24 A(6,7,11) 117.142 -DE/DX = 0.0 ! ! A25 A(8,7,11) 121.4374 -DE/DX = 0.0 ! ! A26 A(7,8,9) 120.5942 -DE/DX = 0.0 ! ! A27 A(7,8,12) 121.6238 -DE/DX = 0.0 ! ! A28 A(9,8,12) 117.7814 -DE/DX = 0.0 ! ! A29 A(4,9,8) 120.5941 -DE/DX = 0.0 ! ! A30 A(4,9,13) 121.6238 -DE/DX = 0.0 ! ! A31 A(8,9,13) 117.7814 -DE/DX = 0.0 ! ! A32 A(1,14,6) 91.3467 -DE/DX = 0.0 ! ! A33 A(1,14,19) 113.3316 -DE/DX = 0.0 ! ! A34 A(6,14,18) 124.1547 -DE/DX = 0.0 ! ! A35 A(6,14,19) 121.1931 -DE/DX = 0.0 ! ! A36 A(18,14,19) 111.7805 -DE/DX = 0.0 ! ! A37 A(1,15,5) 91.3469 -DE/DX = 0.0 ! ! A38 A(1,15,17) 113.3317 -DE/DX = 0.0 ! ! A39 A(5,15,16) 124.1545 -DE/DX = 0.0 ! ! A40 A(5,15,17) 121.193 -DE/DX = 0.0 ! ! A41 A(16,15,17) 111.7805 -DE/DX = 0.0 ! ! D1 D(2,1,14,6) 153.6317 -DE/DX = 0.0 ! ! D2 D(2,1,14,19) -81.3147 -DE/DX = 0.0 ! ! D3 D(3,1,14,6) -58.5425 -DE/DX = 0.0 ! ! D4 D(3,1,14,19) 66.5111 -DE/DX = 0.0 ! ! D5 D(15,1,14,6) 50.4058 -DE/DX = 0.0 ! ! D6 D(15,1,14,19) 175.4595 -DE/DX = 0.0 ! ! D7 D(16,1,14,6) 77.1659 -DE/DX = 0.0 ! ! D8 D(16,1,14,19) -157.7805 -DE/DX = 0.0 ! ! D9 D(2,1,15,5) -153.6333 -DE/DX = 0.0 ! ! D10 D(2,1,15,17) 81.313 -DE/DX = 0.0 ! ! D11 D(3,1,15,5) 58.5411 -DE/DX = 0.0 ! ! D12 D(3,1,15,17) -66.5126 -DE/DX = 0.0 ! ! D13 D(14,1,15,5) -50.4058 -DE/DX = 0.0 ! ! D14 D(14,1,15,17) -175.4595 -DE/DX = 0.0 ! ! D15 D(18,1,15,5) -77.1658 -DE/DX = 0.0 ! ! D16 D(18,1,15,17) 157.7804 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 1.4517 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) 171.0266 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.5309 -DE/DX = 0.0 ! ! D20 D(10,4,5,15) -9.956 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) -1.4895 -DE/DX = 0.0 ! ! D22 D(5,4,9,13) 178.8021 -DE/DX = 0.0 ! ! D23 D(10,4,9,8) 179.5354 -DE/DX = 0.0 ! ! D24 D(10,4,9,13) -0.173 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.0001 -DE/DX = 0.0 ! ! D26 D(4,5,6,14) 169.7436 -DE/DX = 0.0 ! ! D27 D(15,5,6,7) -169.7433 -DE/DX = 0.0 ! ! D28 D(15,5,6,14) 0.0002 -DE/DX = 0.0 ! ! D29 D(4,5,15,1) -123.9328 -DE/DX = 0.0 ! ! D30 D(4,5,15,16) 153.797 -DE/DX = 0.0 ! ! D31 D(4,5,15,17) -5.4201 -DE/DX = 0.0 ! ! D32 D(6,5,15,1) 45.4533 -DE/DX = 0.0 ! ! D33 D(6,5,15,16) -36.8169 -DE/DX = 0.0 ! ! D34 D(6,5,15,17) 163.966 -DE/DX = 0.0 ! ! D35 D(5,6,7,8) -1.4519 -DE/DX = 0.0 ! ! D36 D(5,6,7,11) 179.5308 -DE/DX = 0.0 ! ! D37 D(14,6,7,8) -171.0269 -DE/DX = 0.0 ! ! D38 D(14,6,7,11) 9.9558 -DE/DX = 0.0 ! ! D39 D(5,6,14,1) -45.4533 -DE/DX = 0.0 ! ! D40 D(5,6,14,18) 36.8164 -DE/DX = 0.0 ! ! D41 D(5,6,14,19) -163.9658 -DE/DX = 0.0 ! ! D42 D(7,6,14,1) 123.9328 -DE/DX = 0.0 ! ! D43 D(7,6,14,18) -153.7974 -DE/DX = 0.0 ! ! D44 D(7,6,14,19) 5.4204 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) 1.4895 -DE/DX = 0.0 ! ! D46 D(6,7,8,12) -178.8021 -DE/DX = 0.0 ! ! D47 D(11,7,8,9) -179.5354 -DE/DX = 0.0 ! ! D48 D(11,7,8,12) 0.173 -DE/DX = 0.0 ! ! D49 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D50 D(7,8,9,13) 179.7194 -DE/DX = 0.0 ! ! D51 D(12,8,9,4) -179.7193 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 20 15:41:03 2016.