Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7320. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksin_prod uctopt.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- ooksin_productopt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.3087 0.82312 0.88317 H -0.66105 1.74308 1.38324 C -0.49919 -0.40706 1.7076 H -0.97721 -0.31346 2.67587 C -0.08776 -1.5601 1.15533 H -0.17071 -2.53928 1.60324 C 0.49077 -1.4341 -0.2308 H 0.79603 -2.39199 -0.69702 C 1.58163 -0.36073 -0.22066 C 1.10351 0.91701 0.36658 C 1.81498 2.04609 0.42642 H 1.44642 2.96327 0.86135 H 2.82467 2.13498 0.05143 C 2.80314 -0.58069 -0.70722 H 3.58746 0.16417 -0.71449 H 3.11228 -1.52386 -1.13679 S -1.29299 0.51687 -0.69007 O -2.678 0.31386 -0.29077 O -0.54034 -0.94447 -1.11969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1048 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4931 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5067 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.8809 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0839 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.343 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0799 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.5073 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1082 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5304 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4467 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4853 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3331 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3359 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0817 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0815 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4556 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.699 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2948 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 113.7186 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.3219 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 111.1152 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 105.1255 calculate D2E/DX2 analytically ! ! A6 A(10,1,17) 102.3486 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 118.5793 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 116.1814 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 125.2113 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 125.7561 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 115.0854 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 119.1227 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 114.857 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 109.0332 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 108.6484 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.3729 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 103.3189 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.9452 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.1181 calculate D2E/DX2 analytically ! ! A20 A(7,9,14) 122.342 calculate D2E/DX2 analytically ! ! A21 A(10,9,14) 125.5349 calculate D2E/DX2 analytically ! ! A22 A(1,10,9) 112.5621 calculate D2E/DX2 analytically ! ! A23 A(1,10,11) 122.4457 calculate D2E/DX2 analytically ! ! A24 A(9,10,11) 124.985 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 123.6496 calculate D2E/DX2 analytically ! ! A26 A(10,11,13) 123.4729 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.8756 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 123.5884 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 123.4193 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.9923 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 106.9284 calculate D2E/DX2 analytically ! ! A32 A(1,17,19) 96.8767 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.7718 calculate D2E/DX2 analytically ! ! A34 A(7,19,17) 116.8375 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 1.9458 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.8781 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 131.4205 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -50.4034 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) -118.5892 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) 59.5868 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) 176.2397 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) -4.6942 calculate D2E/DX2 analytically ! ! D9 D(3,1,10,9) 46.9897 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,11) -133.9442 calculate D2E/DX2 analytically ! ! D11 D(17,1,10,9) -64.7803 calculate D2E/DX2 analytically ! ! D12 D(17,1,10,11) 114.2858 calculate D2E/DX2 analytically ! ! D13 D(2,1,17,18) -62.6178 calculate D2E/DX2 analytically ! ! D14 D(2,1,17,19) -177.9095 calculate D2E/DX2 analytically ! ! D15 D(3,1,17,18) 59.8583 calculate D2E/DX2 analytically ! ! D16 D(3,1,17,19) -55.4333 calculate D2E/DX2 analytically ! ! D17 D(10,1,17,18) 176.0379 calculate D2E/DX2 analytically ! ! D18 D(10,1,17,19) 60.7462 calculate D2E/DX2 analytically ! ! D19 D(1,3,5,6) -178.5737 calculate D2E/DX2 analytically ! ! D20 D(1,3,5,7) -0.7824 calculate D2E/DX2 analytically ! ! D21 D(4,3,5,6) -0.5342 calculate D2E/DX2 analytically ! ! D22 D(4,3,5,7) 177.2572 calculate D2E/DX2 analytically ! ! D23 D(3,5,7,8) -177.9397 calculate D2E/DX2 analytically ! ! D24 D(3,5,7,9) 52.1993 calculate D2E/DX2 analytically ! ! D25 D(3,5,7,19) -62.8331 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,8) 0.0086 calculate D2E/DX2 analytically ! ! D27 D(6,5,7,9) -129.8524 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,19) 115.1152 calculate D2E/DX2 analytically ! ! D29 D(5,7,9,10) -52.0954 calculate D2E/DX2 analytically ! ! D30 D(5,7,9,14) 128.6723 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) 177.7791 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,14) -1.4532 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,10) 64.6708 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,14) -114.5615 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,17) 55.8145 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,17) 178.213 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,17) -61.2105 calculate D2E/DX2 analytically ! ! D38 D(7,9,10,1) 3.4027 calculate D2E/DX2 analytically ! ! D39 D(7,9,10,11) -175.6354 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,1) -177.3944 calculate D2E/DX2 analytically ! ! D41 D(14,9,10,11) 3.5675 calculate D2E/DX2 analytically ! ! D42 D(7,9,14,15) 179.7055 calculate D2E/DX2 analytically ! ! D43 D(7,9,14,16) -0.2485 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,15) 0.5796 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,16) -179.3744 calculate D2E/DX2 analytically ! ! D46 D(1,10,11,12) 1.2305 calculate D2E/DX2 analytically ! ! D47 D(1,10,11,13) -179.3094 calculate D2E/DX2 analytically ! ! D48 D(9,10,11,12) -179.8221 calculate D2E/DX2 analytically ! ! D49 D(9,10,11,13) -0.3621 calculate D2E/DX2 analytically ! ! D50 D(1,17,19,7) 0.4948 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,7) -110.8502 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308702 0.823121 0.883171 2 1 0 -0.661047 1.743080 1.383238 3 6 0 -0.499191 -0.407062 1.707601 4 1 0 -0.977210 -0.313455 2.675867 5 6 0 -0.087758 -1.560097 1.155330 6 1 0 -0.170710 -2.539275 1.603235 7 6 0 0.490771 -1.434098 -0.230803 8 1 0 0.796029 -2.391985 -0.697023 9 6 0 1.581633 -0.360732 -0.220664 10 6 0 1.103510 0.917005 0.366578 11 6 0 1.814976 2.046091 0.426421 12 1 0 1.446421 2.963271 0.861347 13 1 0 2.824670 2.134983 0.051431 14 6 0 2.803142 -0.580691 -0.707218 15 1 0 3.587462 0.164173 -0.714486 16 1 0 3.112277 -1.523862 -1.136786 17 16 0 -1.292985 0.516868 -0.690073 18 8 0 -2.677996 0.313858 -0.290769 19 8 0 -0.540337 -0.944470 -1.119694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104780 0.000000 3 C 1.493091 2.180486 0.000000 4 H 2.225414 2.449528 1.083884 0.000000 5 C 2.408862 3.360295 1.343045 2.158072 0.000000 6 H 3.441401 4.315946 2.159890 2.599088 1.079949 7 C 2.641048 3.745167 2.406707 3.443768 1.507294 8 H 3.748913 4.852764 3.376349 4.340628 2.214572 9 C 2.488639 3.468161 2.837284 3.865204 2.473601 10 C 1.506660 2.197648 2.473893 3.343089 2.859595 11 C 2.492847 2.671704 3.607596 4.292292 4.142016 12 H 2.767883 2.490514 3.982549 4.461323 4.785498 13 H 3.497255 3.752002 4.500327 5.228461 4.832644 14 C 3.766112 4.665889 4.094741 5.080132 3.575699 15 H 4.262255 4.994319 4.784720 5.706036 4.469515 16 H 4.614288 5.591190 4.730801 5.720604 3.936411 17 S 1.880878 2.490293 2.689349 3.481193 3.028509 18 O 2.692775 2.985475 3.043090 3.476654 3.508881 19 O 2.681324 3.674529 2.878211 3.872379 2.399908 6 7 8 9 10 6 H 0.000000 7 C 2.241131 0.000000 8 H 2.499493 1.108193 0.000000 9 C 3.338168 1.530424 2.229368 0.000000 10 C 3.885721 2.501999 3.489299 1.485283 0.000000 11 C 5.133558 3.781161 4.690085 2.503191 1.335889 12 H 5.783038 4.630649 5.615184 3.498289 2.132977 13 H 5.764467 4.273766 5.016872 2.801387 2.131943 14 C 4.244766 2.510445 2.703589 1.333117 2.506966 15 H 5.177289 3.518226 3.785016 2.131369 2.811667 16 H 4.395086 2.775096 2.512376 2.129559 3.500440 17 S 3.982307 2.683092 3.581264 3.042031 2.649492 18 O 4.244302 3.619396 4.422158 4.313285 3.885316 19 O 3.177164 1.446736 2.014901 2.377343 2.894188 11 12 13 14 15 11 C 0.000000 12 H 1.079913 0.000000 13 H 1.080741 1.800443 0.000000 14 C 3.026812 4.106185 2.819734 0.000000 15 H 2.825773 3.860344 2.247793 1.081681 0.000000 16 H 4.107453 5.186711 3.857684 1.081510 1.803774 17 S 3.639300 3.986996 4.485890 4.240659 4.893235 18 O 4.868448 5.035631 5.806284 5.569248 6.281553 19 O 4.108701 4.810631 4.709335 3.388410 4.293251 16 17 18 19 16 H 0.000000 17 S 4.875496 0.000000 18 O 6.133533 1.455648 0.000000 19 O 3.698321 1.698989 2.615357 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340695 0.962992 0.710885 2 1 0 -0.670656 1.961421 1.049712 3 6 0 -0.547117 -0.105501 1.733155 4 1 0 -1.014249 0.160635 2.674305 5 6 0 -0.163042 -1.343643 1.382071 6 1 0 -0.260624 -2.230834 1.990067 7 6 0 0.404918 -1.466278 -0.008727 8 1 0 0.687388 -2.495377 -0.307487 9 6 0 1.516238 -0.429311 -0.187234 10 6 0 1.068207 0.938996 0.177552 11 6 0 1.801748 2.047066 0.040808 12 1 0 1.454923 3.032049 0.316006 13 1 0 2.809441 2.050403 -0.349762 14 6 0 2.728732 -0.753542 -0.636603 15 1 0 3.527110 -0.036921 -0.774736 16 1 0 3.015701 -1.762008 -0.901763 17 16 0 -1.345228 0.414772 -0.781787 18 8 0 -2.730118 0.310807 -0.345689 19 8 0 -0.624798 -1.113355 -0.961709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6415053 0.9824056 0.8696189 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 351.0799794551 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) = -0.339553149122E-01 A.U. after 20 cycles NFock= 19 Conv=0.62D-08 -V/T= 0.9990 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=1.27D-02 Max=7.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=7.02D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=2.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=8.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.75D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.90D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.38D-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 -- -1.17384 -1.11515 -1.04120 -1.01128 -0.99208 Alpha occ. eigenvalues -- -0.90471 -0.86779 -0.80211 -0.78369 -0.71328 Alpha occ. eigenvalues -- -0.64627 -0.64013 -0.61358 -0.60121 -0.56099 Alpha occ. eigenvalues -- -0.54949 -0.53085 -0.52508 -0.51000 -0.48480 Alpha occ. eigenvalues -- -0.47834 -0.47462 -0.45611 -0.43684 -0.41111 Alpha occ. eigenvalues -- -0.40066 -0.38603 -0.36658 -0.32373 Alpha virt. eigenvalues -- -0.01207 -0.00361 0.01387 0.03107 0.04603 Alpha virt. eigenvalues -- 0.05520 0.11173 0.11485 0.12592 0.13105 Alpha virt. eigenvalues -- 0.13526 0.14626 0.18436 0.18824 0.19425 Alpha virt. eigenvalues -- 0.19783 0.20263 0.20497 0.20534 0.20884 Alpha virt. eigenvalues -- 0.21118 0.21348 0.21540 0.21751 0.22591 Alpha virt. eigenvalues -- 0.22699 0.23140 0.26613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.422694 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.818251 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.062298 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845939 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268803 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830970 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.837154 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850945 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.050661 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.910976 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.383535 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837942 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835107 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.318427 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840811 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840932 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.813650 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.657142 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.573762 Mulliken charges: 1 1 C -0.422694 2 H 0.181749 3 C -0.062298 4 H 0.154061 5 C -0.268803 6 H 0.169030 7 C 0.162846 8 H 0.149055 9 C -0.050661 10 C 0.089024 11 C -0.383535 12 H 0.162058 13 H 0.164893 14 C -0.318427 15 H 0.159189 16 H 0.159068 17 S 1.186350 18 O -0.657142 19 O -0.573762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.240945 3 C 0.091763 5 C -0.099773 7 C 0.311902 9 C -0.050661 10 C 0.089024 11 C -0.056585 14 C -0.000170 17 S 1.186350 18 O -0.657142 19 O -0.573762 APT charges: 1 1 C -0.422694 2 H 0.181749 3 C -0.062298 4 H 0.154061 5 C -0.268803 6 H 0.169030 7 C 0.162846 8 H 0.149055 9 C -0.050661 10 C 0.089024 11 C -0.383535 12 H 0.162058 13 H 0.164893 14 C -0.318427 15 H 0.159189 16 H 0.159068 17 S 1.186350 18 O -0.657142 19 O -0.573762 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.240945 3 C 0.091763 5 C -0.099773 7 C 0.311902 9 C -0.050661 10 C 0.089024 11 C -0.056585 14 C -0.000170 17 S 1.186350 18 O -0.657142 19 O -0.573762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7120 Y= 1.0263 Z= 0.5536 Tot= 3.8908 N-N= 3.510799794551D+02 E-N=-6.301250583086D+02 KE=-3.449967497501D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.390 -9.403 85.966 -7.561 8.321 44.622 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031059 0.000138436 -0.000164606 2 1 0.000008574 0.000012287 -0.000018842 3 6 0.000014631 0.000151300 -0.000115155 4 1 0.000006388 0.000015466 -0.000012149 5 6 -0.000082864 0.000141113 -0.000128136 6 1 -0.000011635 0.000012157 -0.000011118 7 6 -0.000035911 0.000106515 -0.000135245 8 1 -0.000010293 0.000009526 -0.000010838 9 6 0.000178026 -0.000034433 -0.000053889 10 6 0.000122393 0.000089102 -0.000090269 11 6 0.000181737 -0.000115893 0.000061758 12 1 0.000023186 -0.000008569 0.000003167 13 1 -0.000000751 -0.000022858 0.000023295 14 6 0.000027523 -0.000163824 0.000355692 15 1 -0.000009602 -0.000039104 0.000044480 16 1 -0.000001368 -0.000009663 0.000043127 17 16 -0.000639013 -0.000018509 0.000084513 18 8 0.000128755 -0.000555206 0.000365994 19 8 0.000069167 0.000292156 -0.000241781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639013 RMS 0.000160105 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000622982 RMS 0.000202269 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00227 0.00755 0.01016 0.01111 0.01392 Eigenvalues --- 0.01811 0.01990 0.02059 0.02262 0.02903 Eigenvalues --- 0.03450 0.03823 0.04407 0.04498 0.04908 Eigenvalues --- 0.05573 0.05641 0.08113 0.08478 0.08568 Eigenvalues --- 0.08688 0.09462 0.09726 0.09968 0.10473 Eigenvalues --- 0.10627 0.10670 0.13714 0.14370 0.14834 Eigenvalues --- 0.15856 0.16347 0.19867 0.25079 0.25895 Eigenvalues --- 0.26185 0.26813 0.26899 0.27147 0.27796 Eigenvalues --- 0.28034 0.28186 0.30600 0.32726 0.34553 Eigenvalues --- 0.36137 0.43465 0.48694 0.64768 0.77163 Eigenvalues --- 0.78092 RFO step: Lambda=-2.54726462D-04 EMin= 2.26966352D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03977699 RMS(Int)= 0.00062957 Iteration 2 RMS(Cart)= 0.00090791 RMS(Int)= 0.00012522 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00012522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08773 0.00000 0.00000 -0.00018 -0.00018 2.08755 R2 2.82153 -0.00028 0.00000 0.00136 0.00137 2.82290 R3 2.84718 0.00035 0.00000 0.00000 -0.00003 2.84715 R4 3.55434 0.00000 0.00000 -0.00017 -0.00015 3.55419 R5 2.04824 -0.00001 0.00000 -0.00012 -0.00012 2.04812 R6 2.53799 -0.00018 0.00000 0.00019 0.00020 2.53819 R7 2.04081 -0.00001 0.00000 -0.00002 -0.00002 2.04078 R8 2.84837 -0.00018 0.00000 0.00085 0.00085 2.84922 R9 2.09418 -0.00001 0.00000 -0.00027 -0.00027 2.09391 R10 2.89208 -0.00002 0.00000 -0.00074 -0.00076 2.89132 R11 2.73394 0.00013 0.00000 -0.00031 -0.00029 2.73364 R12 2.80678 0.00009 0.00000 0.00005 -0.00002 2.80676 R13 2.51923 -0.00011 0.00000 -0.00037 -0.00037 2.51885 R14 2.52446 -0.00001 0.00000 0.00003 0.00003 2.52450 R15 2.04074 -0.00001 0.00000 -0.00022 -0.00022 2.04052 R16 2.04230 -0.00001 0.00000 0.00002 0.00002 2.04233 R17 2.04408 -0.00003 0.00000 -0.00019 -0.00019 2.04389 R18 2.04376 -0.00001 0.00000 -0.00016 -0.00016 2.04360 R19 2.75078 0.00006 0.00000 0.00117 0.00117 2.75195 R20 3.21062 -0.00008 0.00000 -0.00401 -0.00395 3.20667 A1 1.97737 0.00000 0.00000 0.00104 0.00103 1.97840 A2 1.98476 0.00007 0.00000 -0.00169 -0.00167 1.98309 A3 1.92548 0.00003 0.00000 0.00067 0.00078 1.92626 A4 1.93933 -0.00019 0.00000 0.00114 0.00118 1.94051 A5 1.83479 -0.00046 0.00000 -0.01370 -0.01378 1.82101 A6 1.78632 0.00058 0.00000 0.01263 0.01248 1.79880 A7 2.06960 -0.00007 0.00000 0.00022 0.00029 2.06989 A8 2.02775 0.00010 0.00000 -0.00075 -0.00091 2.02683 A9 2.18535 -0.00003 0.00000 0.00036 0.00043 2.18578 A10 2.19486 -0.00004 0.00000 -0.00022 -0.00014 2.19471 A11 2.00862 0.00008 0.00000 0.00054 0.00037 2.00899 A12 2.07908 -0.00004 0.00000 -0.00008 -0.00001 2.07907 A13 2.00463 0.00007 0.00000 0.00160 0.00160 2.00624 A14 1.90299 -0.00024 0.00000 -0.01040 -0.01039 1.89260 A15 1.89627 -0.00030 0.00000 0.00591 0.00577 1.90204 A16 1.99618 -0.00005 0.00000 0.00146 0.00149 1.99767 A17 1.80325 -0.00002 0.00000 -0.00043 -0.00029 1.80296 A18 1.84909 0.00059 0.00000 0.00330 0.00323 1.85232 A19 1.95683 0.00008 0.00000 -0.00270 -0.00313 1.95370 A20 2.13527 -0.00017 0.00000 0.00094 0.00107 2.13634 A21 2.19100 0.00009 0.00000 0.00201 0.00214 2.19313 A22 1.96458 -0.00014 0.00000 0.00150 0.00114 1.96572 A23 2.13708 0.00034 0.00000 0.00096 0.00113 2.13821 A24 2.18140 -0.00020 0.00000 -0.00238 -0.00221 2.17919 A25 2.15809 0.00003 0.00000 0.00071 0.00071 2.15880 A26 2.15501 -0.00003 0.00000 -0.00067 -0.00068 2.15433 A27 1.97005 0.00000 0.00000 -0.00002 -0.00002 1.97003 A28 2.15702 0.00001 0.00000 -0.00001 -0.00001 2.15701 A29 2.15407 -0.00002 0.00000 -0.00005 -0.00005 2.15402 A30 1.97209 0.00001 0.00000 0.00006 0.00006 1.97215 A31 1.86625 -0.00029 0.00000 -0.00529 -0.00518 1.86108 A32 1.69082 0.00014 0.00000 -0.00268 -0.00324 1.68758 A33 1.95079 -0.00013 0.00000 -0.00340 -0.00332 1.94747 A34 2.03920 -0.00013 0.00000 0.00473 0.00406 2.04326 D1 0.03396 -0.00007 0.00000 0.00119 0.00120 0.03516 D2 -3.13946 -0.00010 0.00000 -0.00464 -0.00465 3.13907 D3 2.29372 -0.00015 0.00000 0.00073 0.00080 2.29452 D4 -0.87971 -0.00018 0.00000 -0.00510 -0.00505 -0.88476 D5 -2.06977 0.00020 0.00000 0.00881 0.00867 -2.06111 D6 1.03999 0.00017 0.00000 0.00298 0.00282 1.04280 D7 3.07596 -0.00012 0.00000 -0.02761 -0.02753 3.04843 D8 -0.08193 -0.00002 0.00000 -0.02268 -0.02265 -0.10458 D9 0.82013 0.00000 0.00000 -0.02860 -0.02857 0.79156 D10 -2.33777 0.00009 0.00000 -0.02368 -0.02369 -2.36146 D11 -1.13063 0.00031 0.00000 -0.01977 -0.01959 -1.15022 D12 1.99466 0.00040 0.00000 -0.01484 -0.01471 1.97995 D13 -1.09289 -0.00020 0.00000 -0.03896 -0.03898 -1.13187 D14 -3.10511 -0.00003 0.00000 -0.03276 -0.03273 -3.13784 D15 1.04472 -0.00047 0.00000 -0.04571 -0.04565 0.99907 D16 -0.96749 -0.00030 0.00000 -0.03951 -0.03940 -1.00689 D17 3.07244 -0.00062 0.00000 -0.04446 -0.04456 3.02788 D18 1.06022 -0.00045 0.00000 -0.03826 -0.03831 1.02192 D19 -3.11670 0.00001 0.00000 0.00742 0.00745 -3.10925 D20 -0.01366 0.00006 0.00000 0.01468 0.01466 0.00100 D21 -0.00932 -0.00003 0.00000 0.00115 0.00115 -0.00817 D22 3.09372 0.00003 0.00000 0.00842 0.00836 3.10208 D23 -3.10563 -0.00008 0.00000 -0.00393 -0.00388 -3.10951 D24 0.91105 0.00014 0.00000 0.00198 0.00194 0.91299 D25 -1.09664 -0.00026 0.00000 0.00044 0.00060 -1.09605 D26 0.00015 -0.00003 0.00000 0.00282 0.00282 0.00297 D27 -2.26635 0.00019 0.00000 0.00873 0.00864 -2.25771 D28 2.00914 -0.00021 0.00000 0.00719 0.00729 2.01643 D29 -0.90924 -0.00019 0.00000 -0.03538 -0.03537 -0.94460 D30 2.24576 -0.00024 0.00000 -0.05482 -0.05474 2.19102 D31 3.10283 -0.00003 0.00000 -0.02962 -0.02968 3.07315 D32 -0.02536 -0.00008 0.00000 -0.04905 -0.04906 -0.07442 D33 1.12872 -0.00035 0.00000 -0.03186 -0.03208 1.09664 D34 -1.99948 -0.00040 0.00000 -0.05130 -0.05145 -2.05092 D35 0.97415 -0.00012 0.00000 -0.04738 -0.04740 0.92675 D36 3.11040 -0.00020 0.00000 -0.04283 -0.04282 3.06758 D37 -1.06833 0.00000 0.00000 -0.03991 -0.03984 -1.10816 D38 0.05939 0.00016 0.00000 0.04588 0.04588 0.10526 D39 -3.06542 0.00005 0.00000 0.04077 0.04083 -3.02459 D40 -3.09612 0.00020 0.00000 0.06605 0.06599 -3.03012 D41 0.06227 0.00010 0.00000 0.06094 0.06094 0.12321 D42 3.13645 0.00007 0.00000 0.01376 0.01375 -3.13298 D43 -0.00434 -0.00001 0.00000 0.01359 0.01358 0.00925 D44 0.01012 0.00002 0.00000 -0.00833 -0.00832 0.00179 D45 -3.13067 -0.00006 0.00000 -0.00850 -0.00849 -3.13916 D46 0.02148 -0.00004 0.00000 -0.00250 -0.00246 0.01901 D47 -3.12954 -0.00008 0.00000 -0.00089 -0.00086 -3.13040 D48 -3.13849 0.00007 0.00000 0.00310 0.00306 -3.13543 D49 -0.00632 0.00003 0.00000 0.00470 0.00466 -0.00165 D50 0.00864 0.00027 0.00000 0.05777 0.05778 0.06642 D51 -1.93470 0.00058 0.00000 0.06591 0.06600 -1.86870 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.157870 0.001800 NO RMS Displacement 0.039707 0.001200 NO Predicted change in Energy=-1.338776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303841 0.827923 0.887032 2 1 0 -0.645445 1.743891 1.401462 3 6 0 -0.487546 -0.411532 1.700353 4 1 0 -0.952696 -0.327787 2.675691 5 6 0 -0.092861 -1.559779 1.126066 6 1 0 -0.179617 -2.544771 1.560263 7 6 0 0.480179 -1.417285 -0.261236 8 1 0 0.775409 -2.369408 -0.745046 9 6 0 1.583182 -0.357633 -0.222711 10 6 0 1.101141 0.924486 0.351606 11 6 0 1.807833 2.057519 0.389984 12 1 0 1.440347 2.978459 0.817521 13 1 0 2.812431 2.146188 0.001462 14 6 0 2.820406 -0.598372 -0.656295 15 1 0 3.616329 0.133528 -0.630945 16 1 0 3.132086 -1.547269 -1.070943 17 16 0 -1.328759 0.525500 -0.660702 18 8 0 -2.689877 0.262791 -0.214542 19 8 0 -0.543748 -0.899726 -1.142318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104684 0.000000 3 C 1.493816 2.181769 0.000000 4 H 2.226203 2.451512 1.083819 0.000000 5 C 2.408895 3.360867 1.343150 2.158346 0.000000 6 H 3.441473 4.316808 2.159896 2.599394 1.079936 7 C 2.640865 3.744947 2.407459 3.444660 1.507743 8 H 3.748519 4.852376 3.377619 4.342351 2.215955 9 C 2.489564 3.467149 2.826481 3.851273 2.464443 10 C 1.506645 2.196402 2.475477 3.344818 2.863041 11 C 2.493618 2.672083 3.616910 4.305190 4.152024 12 H 2.769806 2.493126 3.998525 4.484497 4.800160 13 H 3.497600 3.752166 4.507550 5.239106 4.841451 14 C 3.765249 4.661833 4.065863 5.040997 3.547991 15 H 4.260772 4.988654 4.751192 5.658855 4.439873 16 H 4.613111 5.586972 4.698053 5.675371 3.902216 17 S 1.880797 2.490765 2.675864 3.464252 3.011374 18 O 2.688123 2.997470 2.995295 3.423452 3.444340 19 O 2.675928 3.670132 2.884834 3.882209 2.405106 6 7 8 9 10 6 H 0.000000 7 C 2.241521 0.000000 8 H 2.501455 1.108049 0.000000 9 C 3.327166 1.530021 2.229926 0.000000 10 C 3.890621 2.499012 3.486903 1.485272 0.000000 11 C 5.147871 3.776376 4.685283 2.501764 1.335908 12 H 5.803621 4.626900 5.611011 3.497427 2.133293 13 H 5.778175 4.266937 5.009725 2.798290 2.131589 14 C 4.207344 2.510648 2.706743 1.332919 2.508154 15 H 5.136525 3.518117 3.787946 2.131098 2.813751 16 H 4.345760 2.775812 2.517150 2.129280 3.501136 17 S 3.959770 2.684445 3.579823 3.074274 2.662399 18 O 4.163381 3.588048 4.383847 4.317873 3.889753 19 O 3.184761 1.446581 2.014440 2.379785 2.874930 11 12 13 14 15 11 C 0.000000 12 H 1.079798 0.000000 13 H 1.080754 1.800345 0.000000 14 C 3.028821 4.107361 2.822289 0.000000 15 H 2.831023 3.863493 2.257651 1.081579 0.000000 16 H 4.108825 5.187531 3.859255 1.081426 1.803654 17 S 3.645440 3.983729 4.496059 4.298684 4.960688 18 O 4.880153 5.049629 5.819728 5.594637 6.321260 19 O 4.077154 4.776811 4.674374 3.412414 4.316870 16 17 18 19 16 H 0.000000 17 S 4.935971 0.000000 18 O 6.156702 1.456268 0.000000 19 O 3.733117 1.696899 2.611146 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334435 0.961767 0.710634 2 1 0 -0.656225 1.956866 1.066381 3 6 0 -0.542278 -0.122551 1.716885 4 1 0 -1.003966 0.130447 2.664250 5 6 0 -0.172305 -1.357664 1.340496 6 1 0 -0.278613 -2.255572 1.931023 7 6 0 0.401220 -1.457725 -0.050311 8 1 0 0.675954 -2.482473 -0.369976 9 6 0 1.525890 -0.429180 -0.185127 10 6 0 1.071339 0.939748 0.169065 11 6 0 1.801294 2.048794 0.021311 12 1 0 1.453584 3.035001 0.290490 13 1 0 2.806853 2.051465 -0.374762 14 6 0 2.757161 -0.763561 -0.570920 15 1 0 3.568039 -0.054056 -0.665220 16 1 0 3.048523 -1.774061 -0.822873 17 16 0 -1.367964 0.429443 -0.767826 18 8 0 -2.733455 0.272002 -0.286827 19 8 0 -0.613301 -1.071559 -1.006459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6644349 0.9800619 0.8641099 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 351.2262426298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksin_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004491 -0.000160 -0.000723 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340877434736E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055425 0.000076574 0.000055623 2 1 0.000012000 0.000003273 -0.000003296 3 6 0.000010575 -0.000007972 0.000034051 4 1 0.000003090 -0.000000758 -0.000004610 5 6 0.000007577 -0.000009219 0.000029576 6 1 0.000002519 0.000003714 -0.000001782 7 6 0.000037522 -0.000102233 -0.000032298 8 1 -0.000007837 0.000003769 -0.000008140 9 6 0.000017857 -0.000017771 -0.000048548 10 6 0.000049827 0.000056323 0.000027114 11 6 -0.000004915 -0.000022027 -0.000020472 12 1 -0.000001703 -0.000001287 -0.000001497 13 1 -0.000001909 -0.000006098 0.000000244 14 6 -0.000000569 0.000006060 0.000043941 15 1 -0.000005181 0.000002001 0.000002296 16 1 -0.000002435 -0.000000833 -0.000000118 17 16 -0.000033977 0.000020332 -0.000007416 18 8 -0.000013348 -0.000012339 -0.000009146 19 8 -0.000013668 0.000008489 -0.000055523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102233 RMS 0.000028220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059715 RMS 0.000017469 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.32D-04 DEPred=-1.34D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7844D-01 Trust test= 9.89D-01 RLast= 2.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00764 0.01016 0.01107 0.01393 Eigenvalues --- 0.01810 0.01990 0.02059 0.02262 0.02899 Eigenvalues --- 0.03450 0.03823 0.04407 0.04498 0.04912 Eigenvalues --- 0.05572 0.05640 0.08138 0.08478 0.08565 Eigenvalues --- 0.08663 0.09460 0.09725 0.09968 0.10470 Eigenvalues --- 0.10627 0.10670 0.13710 0.14361 0.14832 Eigenvalues --- 0.15841 0.16342 0.19868 0.25076 0.25894 Eigenvalues --- 0.26185 0.26813 0.26899 0.27147 0.27791 Eigenvalues --- 0.28033 0.28182 0.30597 0.32706 0.34544 Eigenvalues --- 0.36133 0.43466 0.48694 0.64779 0.77163 Eigenvalues --- 0.78090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.13684389D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03416 -0.03416 Iteration 1 RMS(Cart)= 0.00293106 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08755 0.00000 -0.00001 -0.00008 -0.00009 2.08746 R2 2.82290 0.00004 0.00005 0.00003 0.00007 2.82298 R3 2.84715 0.00004 0.00000 0.00014 0.00014 2.84728 R4 3.55419 0.00005 -0.00001 0.00025 0.00024 3.55443 R5 2.04812 -0.00001 0.00000 -0.00001 -0.00001 2.04811 R6 2.53819 0.00004 0.00001 0.00004 0.00005 2.53823 R7 2.04078 0.00000 0.00000 -0.00002 -0.00002 2.04077 R8 2.84922 0.00004 0.00003 0.00011 0.00014 2.84936 R9 2.09391 0.00000 -0.00001 -0.00007 -0.00008 2.09383 R10 2.89132 0.00003 -0.00003 0.00006 0.00003 2.89135 R11 2.73364 0.00006 -0.00001 0.00009 0.00008 2.73373 R12 2.80676 0.00004 0.00000 0.00016 0.00016 2.80692 R13 2.51885 -0.00002 -0.00001 -0.00003 -0.00005 2.51881 R14 2.52450 -0.00003 0.00000 -0.00005 -0.00004 2.52446 R15 2.04052 0.00000 -0.00001 0.00000 -0.00001 2.04051 R16 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R17 2.04389 0.00000 -0.00001 0.00000 -0.00001 2.04388 R18 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R19 2.75195 0.00001 0.00004 -0.00004 0.00000 2.75194 R20 3.20667 0.00005 -0.00013 0.00016 0.00003 3.20670 A1 1.97840 0.00001 0.00004 0.00016 0.00019 1.97859 A2 1.98309 0.00001 -0.00006 0.00001 -0.00004 1.98305 A3 1.92626 0.00001 0.00003 0.00024 0.00027 1.92653 A4 1.94051 -0.00003 0.00004 0.00009 0.00013 1.94064 A5 1.82101 0.00000 -0.00047 0.00027 -0.00020 1.82081 A6 1.79880 0.00000 0.00043 -0.00084 -0.00042 1.79838 A7 2.06989 0.00000 0.00001 -0.00007 -0.00006 2.06983 A8 2.02683 0.00001 -0.00003 0.00018 0.00015 2.02698 A9 2.18578 0.00000 0.00001 -0.00011 -0.00009 2.18568 A10 2.19471 -0.00001 0.00000 -0.00003 -0.00004 2.19468 A11 2.00899 0.00001 0.00001 0.00009 0.00009 2.00908 A12 2.07907 -0.00001 0.00000 -0.00005 -0.00005 2.07903 A13 2.00624 0.00001 0.00005 0.00024 0.00030 2.00654 A14 1.89260 -0.00003 -0.00035 -0.00061 -0.00097 1.89163 A15 1.90204 0.00001 0.00020 0.00014 0.00033 1.90237 A16 1.99767 0.00001 0.00005 0.00022 0.00027 1.99794 A17 1.80296 0.00000 -0.00001 -0.00010 -0.00011 1.80285 A18 1.85232 0.00000 0.00011 0.00015 0.00026 1.85258 A19 1.95370 0.00002 -0.00011 0.00006 -0.00007 1.95363 A20 2.13634 0.00001 0.00004 0.00016 0.00020 2.13654 A21 2.19313 -0.00003 0.00007 -0.00022 -0.00014 2.19299 A22 1.96572 0.00000 0.00004 0.00004 0.00006 1.96578 A23 2.13821 0.00003 0.00004 0.00008 0.00013 2.13834 A24 2.17919 -0.00003 -0.00008 -0.00013 -0.00020 2.17900 A25 2.15880 0.00000 0.00002 0.00001 0.00004 2.15884 A26 2.15433 -0.00001 -0.00002 -0.00005 -0.00007 2.15426 A27 1.97003 0.00001 0.00000 0.00004 0.00003 1.97006 A28 2.15701 -0.00001 0.00000 -0.00005 -0.00005 2.15697 A29 2.15402 0.00000 0.00000 0.00001 0.00000 2.15403 A30 1.97215 0.00001 0.00000 0.00004 0.00004 1.97219 A31 1.86108 0.00002 -0.00018 0.00041 0.00024 1.86132 A32 1.68758 0.00002 -0.00011 0.00003 -0.00010 1.68748 A33 1.94747 -0.00001 -0.00011 0.00002 -0.00009 1.94738 A34 2.04326 -0.00001 0.00014 0.00016 0.00028 2.04354 D1 0.03516 0.00000 0.00004 0.00011 0.00015 0.03531 D2 3.13907 0.00000 -0.00016 0.00009 -0.00007 3.13900 D3 2.29452 0.00000 0.00003 0.00034 0.00037 2.29489 D4 -0.88476 0.00000 -0.00017 0.00032 0.00015 -0.88460 D5 -2.06111 -0.00001 0.00030 -0.00044 -0.00015 -2.06126 D6 1.04280 -0.00002 0.00010 -0.00046 -0.00037 1.04243 D7 3.04843 0.00000 -0.00094 -0.00127 -0.00220 3.04623 D8 -0.10458 0.00000 -0.00077 -0.00215 -0.00292 -0.10750 D9 0.79156 0.00000 -0.00098 -0.00158 -0.00255 0.78900 D10 -2.36146 0.00000 -0.00081 -0.00246 -0.00327 -2.36473 D11 -1.15022 0.00001 -0.00067 -0.00150 -0.00217 -1.15239 D12 1.97995 0.00001 -0.00050 -0.00239 -0.00288 1.97707 D13 -1.13187 -0.00001 -0.00133 0.00010 -0.00123 -1.13310 D14 -3.13784 -0.00001 -0.00112 -0.00005 -0.00116 -3.13900 D15 0.99907 0.00001 -0.00156 0.00058 -0.00098 0.99809 D16 -1.00689 0.00001 -0.00135 0.00043 -0.00091 -1.00781 D17 3.02788 -0.00002 -0.00152 0.00045 -0.00107 3.02681 D18 1.02192 -0.00002 -0.00131 0.00030 -0.00101 1.02091 D19 -3.10925 0.00001 0.00025 -0.00001 0.00024 -3.10901 D20 0.00100 0.00000 0.00050 0.00018 0.00068 0.00169 D21 -0.00817 0.00000 0.00004 -0.00003 0.00001 -0.00816 D22 3.10208 0.00000 0.00029 0.00017 0.00045 3.10253 D23 -3.10951 0.00000 -0.00013 0.00012 -0.00001 -3.10952 D24 0.91299 0.00000 0.00007 0.00016 0.00022 0.91321 D25 -1.09605 0.00002 0.00002 0.00023 0.00026 -1.09579 D26 0.00297 0.00000 0.00010 0.00030 0.00040 0.00337 D27 -2.25771 0.00000 0.00030 0.00034 0.00063 -2.25708 D28 2.01643 0.00001 0.00025 0.00042 0.00067 2.01710 D29 -0.94460 -0.00001 -0.00121 -0.00138 -0.00259 -0.94719 D30 2.19102 -0.00001 -0.00187 -0.00235 -0.00421 2.18681 D31 3.07315 -0.00001 -0.00101 -0.00136 -0.00238 3.07077 D32 -0.07442 -0.00001 -0.00168 -0.00233 -0.00400 -0.07842 D33 1.09664 -0.00001 -0.00110 -0.00145 -0.00255 1.09409 D34 -2.05092 -0.00002 -0.00176 -0.00241 -0.00417 -2.05509 D35 0.92675 -0.00003 -0.00162 -0.00022 -0.00184 0.92491 D36 3.06758 -0.00001 -0.00146 0.00008 -0.00138 3.06620 D37 -1.10816 0.00001 -0.00136 0.00034 -0.00101 -1.10918 D38 0.10526 0.00001 0.00157 0.00203 0.00360 0.10886 D39 -3.02459 0.00001 0.00139 0.00293 0.00433 -3.02026 D40 -3.03012 0.00001 0.00225 0.00303 0.00528 -3.02484 D41 0.12321 0.00002 0.00208 0.00393 0.00601 0.12922 D42 -3.13298 0.00000 0.00047 0.00066 0.00113 -3.13186 D43 0.00925 0.00000 0.00046 0.00080 0.00127 0.01052 D44 0.00179 0.00000 -0.00028 -0.00044 -0.00072 0.00107 D45 -3.13916 0.00000 -0.00029 -0.00029 -0.00058 -3.13975 D46 0.01901 0.00000 -0.00008 0.00062 0.00053 0.01955 D47 -3.13040 0.00000 -0.00003 0.00055 0.00052 -3.12988 D48 -3.13543 0.00000 0.00010 -0.00038 -0.00027 -3.13570 D49 -0.00165 0.00000 0.00016 -0.00044 -0.00028 -0.00194 D50 0.06642 0.00001 0.00197 -0.00010 0.00188 0.06830 D51 -1.86870 -0.00002 0.00225 -0.00058 0.00168 -1.86702 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.012647 0.001800 NO RMS Displacement 0.002931 0.001200 NO Predicted change in Energy=-3.636223D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303420 0.827873 0.888354 2 1 0 -0.644120 1.743353 1.404148 3 6 0 -0.486473 -0.412593 1.700352 4 1 0 -0.950578 -0.329916 2.676272 5 6 0 -0.092876 -1.560343 1.124271 6 1 0 -0.179644 -2.545795 1.557397 7 6 0 0.479414 -1.416492 -0.263279 8 1 0 0.773801 -2.368003 -0.748710 9 6 0 1.583142 -0.357653 -0.222613 10 6 0 1.100884 0.924790 0.351016 11 6 0 1.806710 2.058429 0.386498 12 1 0 1.439243 2.979722 0.813280 13 1 0 2.810575 2.147255 -0.003884 14 6 0 2.821499 -0.599561 -0.652217 15 1 0 3.618008 0.131602 -0.624252 16 1 0 3.133566 -1.548695 -1.066018 17 16 0 -1.329978 0.527066 -0.658764 18 8 0 -2.690456 0.262497 -0.211759 19 8 0 -0.544340 -0.896813 -1.143384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104637 0.000000 3 C 1.493856 2.181901 0.000000 4 H 2.226194 2.451664 1.083812 0.000000 5 C 2.409058 3.361042 1.343175 2.158312 0.000000 6 H 3.441595 4.316945 2.159891 2.599296 1.079927 7 C 2.641262 3.745298 2.407613 3.444777 1.507815 8 H 3.748868 4.852684 3.377843 4.342555 2.216191 9 C 2.489746 3.467170 2.825618 3.850200 2.463655 10 C 1.506717 2.196399 2.475682 3.345086 2.863367 11 C 2.493747 2.672349 3.618127 4.306959 4.153101 12 H 2.770011 2.493618 4.000384 4.487280 4.801697 13 H 3.497689 3.752413 4.508633 5.240791 4.842422 14 C 3.765110 4.661373 4.063522 5.037868 3.545786 15 H 4.260325 4.987773 4.748335 5.654948 4.437417 16 H 4.613082 5.586610 4.695552 5.671895 3.899671 17 S 1.880925 2.491056 2.675796 3.464220 3.011130 18 O 2.688464 2.998597 2.994906 3.423281 3.443130 19 O 2.675919 3.670198 2.885248 3.882805 2.405483 6 7 8 9 10 6 H 0.000000 7 C 2.241550 0.000000 8 H 2.501759 1.108007 0.000000 9 C 3.326231 1.530036 2.230093 0.000000 10 C 3.891024 2.499036 3.486956 1.485356 0.000000 11 C 5.149319 3.776109 4.684965 2.501689 1.335884 12 H 5.805673 4.626764 5.610773 3.497406 2.133288 13 H 5.779596 4.266367 5.009068 2.798035 2.131530 14 C 4.204412 2.510779 2.707353 1.332894 2.508115 15 H 5.133245 3.518190 3.788538 2.131047 2.813576 16 H 4.342105 2.776039 2.518023 2.129255 3.501130 17 S 3.959433 2.684720 3.579860 3.075584 2.662128 18 O 4.161802 3.587441 4.382799 4.318373 3.889679 19 O 3.185336 1.446625 2.014365 2.380062 2.873714 11 12 13 14 15 11 C 0.000000 12 H 1.079794 0.000000 13 H 1.080756 1.800364 0.000000 14 C 3.028802 4.107259 2.822314 0.000000 15 H 2.831091 3.863328 2.258243 1.081576 0.000000 16 H 4.108734 5.187393 3.859080 1.081421 1.803674 17 S 3.643687 3.981333 4.494225 4.301638 4.963884 18 O 4.879322 5.048606 5.818666 5.596320 6.323290 19 O 4.074485 4.773956 4.671217 3.414451 4.318828 16 17 18 19 16 H 0.000000 17 S 4.939419 0.000000 18 O 6.158686 1.456266 0.000000 19 O 3.736032 1.696913 2.611080 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334523 0.959932 0.713370 2 1 0 -0.656174 1.953885 1.072284 3 6 0 -0.541098 -0.127562 1.716509 4 1 0 -1.002068 0.122430 2.665013 5 6 0 -0.171275 -1.361515 1.336103 6 1 0 -0.277044 -2.261184 1.924023 7 6 0 0.401784 -1.457361 -0.055271 8 1 0 0.676458 -2.480981 -0.378437 9 6 0 1.526450 -0.428242 -0.185846 10 6 0 1.070664 0.939936 0.170005 11 6 0 1.798990 2.049908 0.021381 12 1 0 1.450566 3.035607 0.291479 13 1 0 2.803868 2.053871 -0.376413 14 6 0 2.759125 -0.761580 -0.567952 15 1 0 3.570085 -0.051642 -0.658170 16 1 0 3.051624 -1.771522 -0.820803 17 16 0 -1.369081 0.431249 -0.765841 18 8 0 -2.733921 0.270265 -0.284170 19 8 0 -0.612668 -1.067957 -1.010245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651535 0.9800646 0.8638633 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 351.2264718913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksin_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001064 -0.000091 -0.000298 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340881046079E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001840 0.000001759 0.000002849 2 1 0.000000663 -0.000000160 -0.000000330 3 6 -0.000001527 -0.000000657 -0.000000107 4 1 0.000000080 -0.000000045 -0.000000400 5 6 -0.000002155 0.000001172 0.000002265 6 1 0.000000017 0.000000299 -0.000000145 7 6 0.000003194 -0.000007499 -0.000002682 8 1 0.000000771 0.000000130 0.000000262 9 6 0.000001243 -0.000000171 -0.000002211 10 6 0.000003994 0.000006215 0.000000124 11 6 -0.000000195 -0.000004292 -0.000000842 12 1 -0.000000191 -0.000000183 -0.000000093 13 1 -0.000000245 -0.000000887 0.000000035 14 6 -0.000001427 0.000003015 0.000001344 15 1 -0.000000800 0.000000316 0.000000253 16 1 -0.000000299 -0.000000071 -0.000000068 17 16 -0.000001294 0.000002255 0.000000588 18 8 0.000000541 -0.000000324 0.000000315 19 8 -0.000000528 -0.000000871 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007499 RMS 0.000001913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004910 RMS 0.000001275 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.61D-07 DEPred=-3.64D-07 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.54D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00235 0.00763 0.01016 0.01108 0.01393 Eigenvalues --- 0.01810 0.01990 0.02058 0.02262 0.02898 Eigenvalues --- 0.03450 0.03823 0.04407 0.04498 0.04912 Eigenvalues --- 0.05573 0.05644 0.08125 0.08478 0.08564 Eigenvalues --- 0.08645 0.09461 0.09724 0.09967 0.10474 Eigenvalues --- 0.10628 0.10669 0.13710 0.14347 0.14817 Eigenvalues --- 0.15760 0.16325 0.19851 0.25076 0.25884 Eigenvalues --- 0.26185 0.26813 0.26899 0.27148 0.27794 Eigenvalues --- 0.28034 0.28182 0.30597 0.32693 0.34541 Eigenvalues --- 0.36141 0.43324 0.48695 0.64730 0.77159 Eigenvalues --- 0.78069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.76122902D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99607 0.00367 0.00025 Iteration 1 RMS(Cart)= 0.00006186 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 R2 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 R3 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R4 3.55443 0.00000 0.00000 0.00000 0.00000 3.55444 R5 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R6 2.53823 0.00000 0.00000 0.00000 0.00000 2.53823 R7 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R8 2.84936 0.00000 0.00000 0.00001 0.00001 2.84936 R9 2.09383 0.00000 0.00000 -0.00001 -0.00001 2.09382 R10 2.89135 0.00000 0.00000 0.00000 0.00000 2.89135 R11 2.73373 0.00000 0.00000 0.00001 0.00001 2.73373 R12 2.80692 0.00000 0.00000 0.00001 0.00000 2.80692 R13 2.51881 0.00000 0.00000 0.00000 0.00000 2.51880 R14 2.52446 0.00000 0.00000 -0.00001 -0.00001 2.52445 R15 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R16 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R19 2.75194 0.00000 0.00000 0.00000 0.00000 2.75194 R20 3.20670 0.00000 0.00000 0.00002 0.00002 3.20672 A1 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A2 1.98305 0.00000 0.00000 0.00000 0.00000 1.98305 A3 1.92653 0.00000 0.00000 0.00001 0.00001 1.92654 A4 1.94064 0.00000 0.00000 0.00000 0.00000 1.94064 A5 1.82081 0.00000 0.00000 -0.00002 -0.00002 1.82079 A6 1.79838 0.00000 0.00000 0.00001 0.00001 1.79839 A7 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A8 2.02698 0.00000 0.00000 0.00001 0.00001 2.02699 A9 2.18568 0.00000 0.00000 0.00000 0.00000 2.18568 A10 2.19468 0.00000 0.00000 -0.00001 -0.00001 2.19467 A11 2.00908 0.00000 0.00000 0.00001 0.00001 2.00909 A12 2.07903 0.00000 0.00000 -0.00001 -0.00001 2.07902 A13 2.00654 0.00000 0.00000 0.00001 0.00001 2.00654 A14 1.89163 0.00000 0.00001 0.00001 0.00001 1.89165 A15 1.90237 0.00000 0.00000 -0.00002 -0.00002 1.90235 A16 1.99794 0.00000 0.00000 0.00000 0.00000 1.99794 A17 1.80285 0.00000 0.00000 0.00002 0.00002 1.80287 A18 1.85258 0.00000 0.00000 -0.00002 -0.00002 1.85256 A19 1.95363 0.00000 0.00000 0.00002 0.00002 1.95365 A20 2.13654 0.00000 0.00000 0.00001 0.00001 2.13655 A21 2.19299 0.00000 0.00000 -0.00003 -0.00003 2.19296 A22 1.96578 0.00000 0.00000 0.00000 0.00000 1.96579 A23 2.13834 0.00000 0.00000 0.00002 0.00002 2.13835 A24 2.17900 0.00000 0.00000 -0.00002 -0.00002 2.17898 A25 2.15884 0.00000 0.00000 0.00000 0.00000 2.15884 A26 2.15426 0.00000 0.00000 -0.00001 -0.00001 2.15426 A27 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A29 2.15403 0.00000 0.00000 0.00000 0.00000 2.15403 A30 1.97219 0.00000 0.00000 0.00001 0.00001 1.97220 A31 1.86132 0.00000 0.00000 -0.00001 -0.00001 1.86131 A32 1.68748 0.00000 0.00000 0.00001 0.00001 1.68749 A33 1.94738 0.00000 0.00000 -0.00002 -0.00001 1.94737 A34 2.04354 0.00000 0.00000 0.00000 -0.00001 2.04353 D1 0.03531 0.00000 0.00000 0.00001 0.00001 0.03532 D2 3.13900 0.00000 0.00000 0.00001 0.00001 3.13901 D3 2.29489 0.00000 0.00000 0.00001 0.00001 2.29490 D4 -0.88460 0.00000 0.00000 0.00001 0.00001 -0.88459 D5 -2.06126 0.00000 0.00000 0.00001 0.00001 -2.06125 D6 1.04243 0.00000 0.00000 0.00001 0.00001 1.04244 D7 3.04623 0.00000 0.00002 0.00003 0.00004 3.04627 D8 -0.10750 0.00000 0.00002 0.00004 0.00006 -0.10745 D9 0.78900 0.00000 0.00002 0.00002 0.00004 0.78904 D10 -2.36473 0.00000 0.00002 0.00003 0.00005 -2.36468 D11 -1.15239 0.00000 0.00001 0.00004 0.00006 -1.15233 D12 1.97707 0.00000 0.00002 0.00005 0.00007 1.97713 D13 -1.13310 0.00000 0.00001 -0.00002 -0.00001 -1.13311 D14 -3.13900 0.00000 0.00001 -0.00001 0.00001 -3.13900 D15 0.99809 0.00000 0.00002 -0.00002 0.00000 0.99809 D16 -1.00781 0.00000 0.00001 0.00000 0.00001 -1.00780 D17 3.02681 0.00000 0.00002 -0.00003 -0.00001 3.02680 D18 1.02091 0.00000 0.00001 -0.00001 0.00000 1.02091 D19 -3.10901 0.00000 0.00000 0.00000 0.00000 -3.10901 D20 0.00169 0.00000 -0.00001 -0.00001 -0.00001 0.00167 D21 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00817 D22 3.10253 0.00000 0.00000 -0.00001 -0.00001 3.10252 D23 -3.10952 0.00000 0.00000 -0.00001 -0.00001 -3.10953 D24 0.91321 0.00000 0.00000 -0.00003 -0.00003 0.91318 D25 -1.09579 0.00000 0.00000 0.00000 0.00000 -1.09579 D26 0.00337 0.00000 0.00000 -0.00002 -0.00002 0.00335 D27 -2.25708 0.00000 0.00000 -0.00003 -0.00004 -2.25712 D28 2.01710 0.00000 0.00000 -0.00001 -0.00001 2.01709 D29 -0.94719 0.00000 0.00002 0.00006 0.00008 -0.94711 D30 2.18681 0.00000 0.00003 0.00006 0.00010 2.18690 D31 3.07077 0.00000 0.00002 0.00004 0.00006 3.07082 D32 -0.07842 0.00000 0.00003 0.00005 0.00007 -0.07835 D33 1.09409 0.00000 0.00002 0.00003 0.00005 1.09414 D34 -2.05509 0.00000 0.00003 0.00004 0.00007 -2.05503 D35 0.92491 0.00000 0.00002 -0.00001 0.00001 0.92492 D36 3.06620 0.00000 0.00002 0.00000 0.00002 3.06622 D37 -1.10918 0.00000 0.00001 0.00000 0.00002 -1.10916 D38 0.10886 0.00000 -0.00003 -0.00005 -0.00007 0.10878 D39 -3.02026 0.00000 -0.00003 -0.00006 -0.00009 -3.02035 D40 -3.02484 0.00000 -0.00004 -0.00005 -0.00009 -3.02494 D41 0.12922 0.00000 -0.00004 -0.00007 -0.00011 0.12911 D42 -3.13186 0.00000 -0.00001 -0.00001 -0.00002 -3.13187 D43 0.01052 0.00000 -0.00001 0.00000 -0.00001 0.01050 D44 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D45 -3.13975 0.00000 0.00000 0.00000 0.00001 -3.13974 D46 0.01955 0.00000 0.00000 -0.00001 -0.00002 0.01953 D47 -3.12988 0.00000 0.00000 -0.00001 -0.00002 -3.12989 D48 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D49 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D50 0.06830 0.00000 -0.00002 0.00000 -0.00002 0.06828 D51 -1.86702 0.00000 -0.00002 0.00001 -0.00001 -1.86703 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000205 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-5.742684D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1046 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4939 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5067 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8809 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0838 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3432 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0799 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5078 -DE/DX = 0.0 ! ! R9 R(7,8) 1.108 -DE/DX = 0.0 ! ! R10 R(7,9) 1.53 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4466 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4854 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3329 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3359 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0798 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0808 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.6969 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3649 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.6205 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.382 -DE/DX = 0.0 ! ! A4 A(3,1,10) 111.1904 -DE/DX = 0.0 ! ! A5 A(3,1,17) 104.3248 -DE/DX = 0.0 ! ! A6 A(10,1,17) 103.0396 -DE/DX = 0.0 ! ! A7 A(1,3,4) 118.5924 -DE/DX = 0.0 ! ! A8 A(1,3,5) 116.1375 -DE/DX = 0.0 ! ! A9 A(4,3,5) 125.2304 -DE/DX = 0.0 ! ! A10 A(3,5,6) 125.7458 -DE/DX = 0.0 ! ! A11 A(3,5,7) 115.1117 -DE/DX = 0.0 ! ! A12 A(6,5,7) 119.1195 -DE/DX = 0.0 ! ! A13 A(5,7,8) 114.9661 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.3826 -DE/DX = 0.0 ! ! A15 A(5,7,19) 108.9977 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.4736 -DE/DX = 0.0 ! ! A17 A(8,7,19) 103.296 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.1452 -DE/DX = 0.0 ! ! A19 A(7,9,10) 111.9347 -DE/DX = 0.0 ! ! A20 A(7,9,14) 122.4148 -DE/DX = 0.0 ! ! A21 A(10,9,14) 125.6489 -DE/DX = 0.0 ! ! A22 A(1,10,9) 112.6311 -DE/DX = 0.0 ! ! A23 A(1,10,11) 122.5176 -DE/DX = 0.0 ! ! A24 A(9,10,11) 124.8473 -DE/DX = 0.0 ! ! A25 A(10,11,12) 123.6922 -DE/DX = 0.0 ! ! A26 A(10,11,13) 123.4302 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.8763 -DE/DX = 0.0 ! ! A28 A(9,14,15) 123.5852 -DE/DX = 0.0 ! ! A29 A(9,14,16) 123.4167 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.9981 -DE/DX = 0.0 ! ! A31 A(1,17,18) 106.6456 -DE/DX = 0.0 ! ! A32 A(1,17,19) 96.6854 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5766 -DE/DX = 0.0 ! ! A34 A(7,19,17) 117.0862 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 2.0229 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.8513 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 131.4877 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -50.684 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) -118.1015 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) 59.7268 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) 174.536 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) -6.1595 -DE/DX = 0.0 ! ! D9 D(3,1,10,9) 45.2066 -DE/DX = 0.0 ! ! D10 D(3,1,10,11) -135.489 -DE/DX = 0.0 ! ! D11 D(17,1,10,9) -66.0269 -DE/DX = 0.0 ! ! D12 D(17,1,10,11) 113.2775 -DE/DX = 0.0 ! ! D13 D(2,1,17,18) -64.922 -DE/DX = 0.0 ! ! D14 D(2,1,17,19) -179.8515 -DE/DX = 0.0 ! ! D15 D(3,1,17,18) 57.1864 -DE/DX = 0.0 ! ! D16 D(3,1,17,19) -57.743 -DE/DX = 0.0 ! ! D17 D(10,1,17,18) 173.4233 -DE/DX = 0.0 ! ! D18 D(10,1,17,19) 58.4938 -DE/DX = 0.0 ! ! D19 D(1,3,5,6) -178.1332 -DE/DX = 0.0 ! ! D20 D(1,3,5,7) 0.0966 -DE/DX = 0.0 ! ! D21 D(4,3,5,6) -0.4677 -DE/DX = 0.0 ! ! D22 D(4,3,5,7) 177.7621 -DE/DX = 0.0 ! ! D23 D(3,5,7,8) -178.1625 -DE/DX = 0.0 ! ! D24 D(3,5,7,9) 52.3233 -DE/DX = 0.0 ! ! D25 D(3,5,7,19) -62.7841 -DE/DX = 0.0 ! ! D26 D(6,5,7,8) 0.193 -DE/DX = 0.0 ! ! D27 D(6,5,7,9) -129.3213 -DE/DX = 0.0 ! ! D28 D(6,5,7,19) 115.5713 -DE/DX = 0.0 ! ! D29 D(5,7,9,10) -54.2702 -DE/DX = 0.0 ! ! D30 D(5,7,9,14) 125.2947 -DE/DX = 0.0 ! ! D31 D(8,7,9,10) 175.942 -DE/DX = 0.0 ! ! D32 D(8,7,9,14) -4.4931 -DE/DX = 0.0 ! ! D33 D(19,7,9,10) 62.6869 -DE/DX = 0.0 ! ! D34 D(19,7,9,14) -117.7482 -DE/DX = 0.0 ! ! D35 D(5,7,19,17) 52.9932 -DE/DX = 0.0 ! ! D36 D(8,7,19,17) 175.6802 -DE/DX = 0.0 ! ! D37 D(9,7,19,17) -63.5511 -DE/DX = 0.0 ! ! D38 D(7,9,10,1) 6.2371 -DE/DX = 0.0 ! ! D39 D(7,9,10,11) -173.0482 -DE/DX = 0.0 ! ! D40 D(14,9,10,1) -173.3108 -DE/DX = 0.0 ! ! D41 D(14,9,10,11) 7.4038 -DE/DX = 0.0 ! ! D42 D(7,9,14,15) -179.4421 -DE/DX = 0.0 ! ! D43 D(7,9,14,16) 0.6025 -DE/DX = 0.0 ! ! D44 D(10,9,14,15) 0.0612 -DE/DX = 0.0 ! ! D45 D(10,9,14,16) -179.8942 -DE/DX = 0.0 ! ! D46 D(1,10,11,12) 1.12 -DE/DX = 0.0 ! ! D47 D(1,10,11,13) -179.3288 -DE/DX = 0.0 ! ! D48 D(9,10,11,12) -179.6623 -DE/DX = 0.0 ! ! D49 D(9,10,11,13) -0.111 -DE/DX = 0.0 ! ! D50 D(1,17,19,7) 3.913 -DE/DX = 0.0 ! ! D51 D(18,17,19,7) -106.9722 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303420 0.827873 0.888354 2 1 0 -0.644120 1.743353 1.404148 3 6 0 -0.486473 -0.412593 1.700352 4 1 0 -0.950578 -0.329916 2.676272 5 6 0 -0.092876 -1.560343 1.124271 6 1 0 -0.179644 -2.545795 1.557397 7 6 0 0.479414 -1.416492 -0.263279 8 1 0 0.773801 -2.368003 -0.748710 9 6 0 1.583142 -0.357653 -0.222613 10 6 0 1.100884 0.924790 0.351016 11 6 0 1.806710 2.058429 0.386498 12 1 0 1.439243 2.979722 0.813280 13 1 0 2.810575 2.147255 -0.003884 14 6 0 2.821499 -0.599561 -0.652217 15 1 0 3.618008 0.131602 -0.624252 16 1 0 3.133566 -1.548695 -1.066018 17 16 0 -1.329978 0.527066 -0.658764 18 8 0 -2.690456 0.262497 -0.211759 19 8 0 -0.544340 -0.896813 -1.143384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104637 0.000000 3 C 1.493856 2.181901 0.000000 4 H 2.226194 2.451664 1.083812 0.000000 5 C 2.409058 3.361042 1.343175 2.158312 0.000000 6 H 3.441595 4.316945 2.159891 2.599296 1.079927 7 C 2.641262 3.745298 2.407613 3.444777 1.507815 8 H 3.748868 4.852684 3.377843 4.342555 2.216191 9 C 2.489746 3.467170 2.825618 3.850200 2.463655 10 C 1.506717 2.196399 2.475682 3.345086 2.863367 11 C 2.493747 2.672349 3.618127 4.306959 4.153101 12 H 2.770011 2.493618 4.000384 4.487280 4.801697 13 H 3.497689 3.752413 4.508633 5.240791 4.842422 14 C 3.765110 4.661373 4.063522 5.037868 3.545786 15 H 4.260325 4.987773 4.748335 5.654948 4.437417 16 H 4.613082 5.586610 4.695552 5.671895 3.899671 17 S 1.880925 2.491056 2.675796 3.464220 3.011130 18 O 2.688464 2.998597 2.994906 3.423281 3.443130 19 O 2.675919 3.670198 2.885248 3.882805 2.405483 6 7 8 9 10 6 H 0.000000 7 C 2.241550 0.000000 8 H 2.501759 1.108007 0.000000 9 C 3.326231 1.530036 2.230093 0.000000 10 C 3.891024 2.499036 3.486956 1.485356 0.000000 11 C 5.149319 3.776109 4.684965 2.501689 1.335884 12 H 5.805673 4.626764 5.610773 3.497406 2.133288 13 H 5.779596 4.266367 5.009068 2.798035 2.131530 14 C 4.204412 2.510779 2.707353 1.332894 2.508115 15 H 5.133245 3.518190 3.788538 2.131047 2.813576 16 H 4.342105 2.776039 2.518023 2.129255 3.501130 17 S 3.959433 2.684720 3.579860 3.075584 2.662128 18 O 4.161802 3.587441 4.382799 4.318373 3.889679 19 O 3.185336 1.446625 2.014365 2.380062 2.873714 11 12 13 14 15 11 C 0.000000 12 H 1.079794 0.000000 13 H 1.080756 1.800364 0.000000 14 C 3.028802 4.107259 2.822314 0.000000 15 H 2.831091 3.863328 2.258243 1.081576 0.000000 16 H 4.108734 5.187393 3.859080 1.081421 1.803674 17 S 3.643687 3.981333 4.494225 4.301638 4.963884 18 O 4.879322 5.048606 5.818666 5.596320 6.323290 19 O 4.074485 4.773956 4.671217 3.414451 4.318828 16 17 18 19 16 H 0.000000 17 S 4.939419 0.000000 18 O 6.158686 1.456266 0.000000 19 O 3.736032 1.696913 2.611080 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334523 0.959932 0.713370 2 1 0 -0.656174 1.953885 1.072284 3 6 0 -0.541098 -0.127562 1.716509 4 1 0 -1.002068 0.122430 2.665013 5 6 0 -0.171275 -1.361515 1.336103 6 1 0 -0.277044 -2.261184 1.924023 7 6 0 0.401784 -1.457361 -0.055271 8 1 0 0.676458 -2.480981 -0.378437 9 6 0 1.526450 -0.428242 -0.185846 10 6 0 1.070664 0.939936 0.170005 11 6 0 1.798990 2.049908 0.021381 12 1 0 1.450566 3.035607 0.291479 13 1 0 2.803868 2.053871 -0.376413 14 6 0 2.759125 -0.761580 -0.567952 15 1 0 3.570085 -0.051642 -0.658170 16 1 0 3.051624 -1.771522 -0.820803 17 16 0 -1.369081 0.431249 -0.765841 18 8 0 -2.733921 0.270265 -0.284170 19 8 0 -0.612668 -1.067957 -1.010245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651535 0.9800646 0.8638633 ********************************************************************** 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 -- -1.17486 -1.11398 -1.04103 -1.01047 -0.99286 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47775 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01384 0.03074 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20498 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22680 0.23120 0.26576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.422836 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.818495 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.062011 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269321 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830683 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.838379 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850705 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047435 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.909705 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384546 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838193 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834865 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320837 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840578 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841007 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812507 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659590 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572705 Mulliken charges: 1 1 C -0.422836 2 H 0.181505 3 C -0.062011 4 H 0.154399 5 C -0.269321 6 H 0.169317 7 C 0.161621 8 H 0.149295 9 C -0.047435 10 C 0.090295 11 C -0.384546 12 H 0.161807 13 H 0.165135 14 C -0.320837 15 H 0.159422 16 H 0.158993 17 S 1.187493 18 O -0.659590 19 O -0.572705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241331 3 C 0.092388 5 C -0.100004 7 C 0.310916 9 C -0.047435 10 C 0.090295 11 C -0.057605 14 C -0.002422 17 S 1.187493 18 O -0.659590 19 O -0.572705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1136 Z= 0.5408 Tot= 3.8598 N-N= 3.512264718913D+02 E-N=-6.304226526820D+02 KE=-3.450292860754D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|FHT14|13-Feb-201 8|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine|| ooksin_productopt||0,1|C,-0.3034204682,0.8278731531,0.8883538768|H,-0. 6441195542,1.7433527399,1.4041479345|C,-0.4864726237,-0.412592776,1.70 03519482|H,-0.9505783705,-0.3299156411,2.6762716194|C,-0.0928764708,-1 .5603431213,1.124270601|H,-0.1796440732,-2.5457948937,1.5573968228|C,0 .4794141093,-1.4164917972,-0.263279403|H,0.7738014744,-2.3680026399,-0 .7487101561|C,1.5831418985,-0.3576528172,-0.2226132013|C,1.1008835661, 0.9247898342,0.35101558|C,1.8067095709,2.0584290262,0.38649767|H,1.439 2427545,2.9797215304,0.8132797442|H,2.8105749983,2.1472553719,-0.00388 44798|C,2.8214988591,-0.5995612792,-0.6522173795|H,3.6180075101,0.1316 018062,-0.6242522017|H,3.1335660757,-1.5486951565,-1.0660181478|S,-1.3 299776891,0.527065502,-0.6587640174|O,-2.6904561409,0.2624972009,-0.21 17594722|O,-0.5443404263,-0.8968130426,-1.1433843379||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0340881|RMSD=7.833e-009|RMSF=1.913e-006|Dipol e=1.4297294,0.4261047,0.2834598|PG=C01 [X(C8H8O2S1)]||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 16:53:37 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksin_productopt.chk" ----------------- ooksin_productopt ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3034204682,0.8278731531,0.8883538768 H,0,-0.6441195542,1.7433527399,1.4041479345 C,0,-0.4864726237,-0.412592776,1.7003519482 H,0,-0.9505783705,-0.3299156411,2.6762716194 C,0,-0.0928764708,-1.5603431213,1.124270601 H,0,-0.1796440732,-2.5457948937,1.5573968228 C,0,0.4794141093,-1.4164917972,-0.263279403 H,0,0.7738014744,-2.3680026399,-0.7487101561 C,0,1.5831418985,-0.3576528172,-0.2226132013 C,0,1.1008835661,0.9247898342,0.35101558 C,0,1.8067095709,2.0584290262,0.38649767 H,0,1.4392427545,2.9797215304,0.8132797442 H,0,2.8105749983,2.1472553719,-0.0038844798 C,0,2.8214988591,-0.5995612792,-0.6522173795 H,0,3.6180075101,0.1316018062,-0.6242522017 H,0,3.1335660757,-1.5486951565,-1.0660181478 S,0,-1.3299776891,0.527065502,-0.6587640174 O,0,-2.6904561409,0.2624972009,-0.2117594722 O,0,-0.5443404263,-0.8968130426,-1.1433843379 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1046 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4939 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5067 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.8809 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0838 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3432 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0799 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.5078 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.108 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.53 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4466 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4854 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3329 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3359 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.6969 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3649 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 113.6205 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.382 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 111.1904 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 104.3248 calculate D2E/DX2 analytically ! ! A6 A(10,1,17) 103.0396 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 118.5924 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 116.1375 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 125.2304 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 125.7458 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 115.1117 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 119.1195 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 114.9661 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.3826 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 108.9977 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.4736 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 103.296 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.1452 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 111.9347 calculate D2E/DX2 analytically ! ! A20 A(7,9,14) 122.4148 calculate D2E/DX2 analytically ! ! A21 A(10,9,14) 125.6489 calculate D2E/DX2 analytically ! ! A22 A(1,10,9) 112.6311 calculate D2E/DX2 analytically ! ! A23 A(1,10,11) 122.5176 calculate D2E/DX2 analytically ! ! A24 A(9,10,11) 124.8473 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 123.6922 calculate D2E/DX2 analytically ! ! A26 A(10,11,13) 123.4302 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.8763 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 123.5852 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 123.4167 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.9981 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 106.6456 calculate D2E/DX2 analytically ! ! A32 A(1,17,19) 96.6854 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.5766 calculate D2E/DX2 analytically ! ! A34 A(7,19,17) 117.0862 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 2.0229 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.8513 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 131.4877 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -50.684 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) -118.1015 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) 59.7268 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) 174.536 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) -6.1595 calculate D2E/DX2 analytically ! ! D9 D(3,1,10,9) 45.2066 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,11) -135.489 calculate D2E/DX2 analytically ! ! D11 D(17,1,10,9) -66.0269 calculate D2E/DX2 analytically ! ! D12 D(17,1,10,11) 113.2775 calculate D2E/DX2 analytically ! ! D13 D(2,1,17,18) -64.922 calculate D2E/DX2 analytically ! ! D14 D(2,1,17,19) -179.8515 calculate D2E/DX2 analytically ! ! D15 D(3,1,17,18) 57.1864 calculate D2E/DX2 analytically ! ! D16 D(3,1,17,19) -57.743 calculate D2E/DX2 analytically ! ! D17 D(10,1,17,18) 173.4233 calculate D2E/DX2 analytically ! ! D18 D(10,1,17,19) 58.4938 calculate D2E/DX2 analytically ! ! D19 D(1,3,5,6) -178.1332 calculate D2E/DX2 analytically ! ! D20 D(1,3,5,7) 0.0966 calculate D2E/DX2 analytically ! ! D21 D(4,3,5,6) -0.4677 calculate D2E/DX2 analytically ! ! D22 D(4,3,5,7) 177.7621 calculate D2E/DX2 analytically ! ! D23 D(3,5,7,8) -178.1625 calculate D2E/DX2 analytically ! ! D24 D(3,5,7,9) 52.3233 calculate D2E/DX2 analytically ! ! D25 D(3,5,7,19) -62.7841 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,8) 0.193 calculate D2E/DX2 analytically ! ! D27 D(6,5,7,9) -129.3213 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,19) 115.5713 calculate D2E/DX2 analytically ! ! D29 D(5,7,9,10) -54.2702 calculate D2E/DX2 analytically ! ! D30 D(5,7,9,14) 125.2947 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) 175.942 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,14) -4.4931 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,10) 62.6869 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,14) -117.7482 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,17) 52.9932 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,17) 175.6802 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,17) -63.5511 calculate D2E/DX2 analytically ! ! D38 D(7,9,10,1) 6.2371 calculate D2E/DX2 analytically ! ! D39 D(7,9,10,11) -173.0482 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,1) -173.3108 calculate D2E/DX2 analytically ! ! D41 D(14,9,10,11) 7.4038 calculate D2E/DX2 analytically ! ! D42 D(7,9,14,15) -179.4421 calculate D2E/DX2 analytically ! ! D43 D(7,9,14,16) 0.6025 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,15) 0.0612 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,16) -179.8942 calculate D2E/DX2 analytically ! ! D46 D(1,10,11,12) 1.12 calculate D2E/DX2 analytically ! ! D47 D(1,10,11,13) -179.3288 calculate D2E/DX2 analytically ! ! D48 D(9,10,11,12) -179.6623 calculate D2E/DX2 analytically ! ! D49 D(9,10,11,13) -0.111 calculate D2E/DX2 analytically ! ! D50 D(1,17,19,7) 3.913 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,7) -106.9722 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303420 0.827873 0.888354 2 1 0 -0.644120 1.743353 1.404148 3 6 0 -0.486473 -0.412593 1.700352 4 1 0 -0.950578 -0.329916 2.676272 5 6 0 -0.092876 -1.560343 1.124271 6 1 0 -0.179644 -2.545795 1.557397 7 6 0 0.479414 -1.416492 -0.263279 8 1 0 0.773801 -2.368003 -0.748710 9 6 0 1.583142 -0.357653 -0.222613 10 6 0 1.100884 0.924790 0.351016 11 6 0 1.806710 2.058429 0.386498 12 1 0 1.439243 2.979722 0.813280 13 1 0 2.810575 2.147255 -0.003884 14 6 0 2.821499 -0.599561 -0.652217 15 1 0 3.618008 0.131602 -0.624252 16 1 0 3.133566 -1.548695 -1.066018 17 16 0 -1.329978 0.527066 -0.658764 18 8 0 -2.690456 0.262497 -0.211759 19 8 0 -0.544340 -0.896813 -1.143384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104637 0.000000 3 C 1.493856 2.181901 0.000000 4 H 2.226194 2.451664 1.083812 0.000000 5 C 2.409058 3.361042 1.343175 2.158312 0.000000 6 H 3.441595 4.316945 2.159891 2.599296 1.079927 7 C 2.641262 3.745298 2.407613 3.444777 1.507815 8 H 3.748868 4.852684 3.377843 4.342555 2.216191 9 C 2.489746 3.467170 2.825618 3.850200 2.463655 10 C 1.506717 2.196399 2.475682 3.345086 2.863367 11 C 2.493747 2.672349 3.618127 4.306959 4.153101 12 H 2.770011 2.493618 4.000384 4.487280 4.801697 13 H 3.497689 3.752413 4.508633 5.240791 4.842422 14 C 3.765110 4.661373 4.063522 5.037868 3.545786 15 H 4.260325 4.987773 4.748335 5.654948 4.437417 16 H 4.613082 5.586610 4.695552 5.671895 3.899671 17 S 1.880925 2.491056 2.675796 3.464220 3.011130 18 O 2.688464 2.998597 2.994906 3.423281 3.443130 19 O 2.675919 3.670198 2.885248 3.882805 2.405483 6 7 8 9 10 6 H 0.000000 7 C 2.241550 0.000000 8 H 2.501759 1.108007 0.000000 9 C 3.326231 1.530036 2.230093 0.000000 10 C 3.891024 2.499036 3.486956 1.485356 0.000000 11 C 5.149319 3.776109 4.684965 2.501689 1.335884 12 H 5.805673 4.626764 5.610773 3.497406 2.133288 13 H 5.779596 4.266367 5.009068 2.798035 2.131530 14 C 4.204412 2.510779 2.707353 1.332894 2.508115 15 H 5.133245 3.518190 3.788538 2.131047 2.813576 16 H 4.342105 2.776039 2.518023 2.129255 3.501130 17 S 3.959433 2.684720 3.579860 3.075584 2.662128 18 O 4.161802 3.587441 4.382799 4.318373 3.889679 19 O 3.185336 1.446625 2.014365 2.380062 2.873714 11 12 13 14 15 11 C 0.000000 12 H 1.079794 0.000000 13 H 1.080756 1.800364 0.000000 14 C 3.028802 4.107259 2.822314 0.000000 15 H 2.831091 3.863328 2.258243 1.081576 0.000000 16 H 4.108734 5.187393 3.859080 1.081421 1.803674 17 S 3.643687 3.981333 4.494225 4.301638 4.963884 18 O 4.879322 5.048606 5.818666 5.596320 6.323290 19 O 4.074485 4.773956 4.671217 3.414451 4.318828 16 17 18 19 16 H 0.000000 17 S 4.939419 0.000000 18 O 6.158686 1.456266 0.000000 19 O 3.736032 1.696913 2.611080 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334523 0.959932 0.713370 2 1 0 -0.656174 1.953885 1.072284 3 6 0 -0.541098 -0.127562 1.716509 4 1 0 -1.002068 0.122430 2.665013 5 6 0 -0.171275 -1.361515 1.336103 6 1 0 -0.277044 -2.261184 1.924023 7 6 0 0.401784 -1.457361 -0.055271 8 1 0 0.676458 -2.480981 -0.378437 9 6 0 1.526450 -0.428242 -0.185846 10 6 0 1.070664 0.939936 0.170005 11 6 0 1.798990 2.049908 0.021381 12 1 0 1.450566 3.035607 0.291479 13 1 0 2.803868 2.053871 -0.376413 14 6 0 2.759125 -0.761580 -0.567952 15 1 0 3.570085 -0.051642 -0.658170 16 1 0 3.051624 -1.771522 -0.820803 17 16 0 -1.369081 0.431249 -0.765841 18 8 0 -2.733921 0.270265 -0.284170 19 8 0 -0.612668 -1.067957 -1.010245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651535 0.9800646 0.8638633 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 351.2264718913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksin_productopt.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) = -0.340881046095E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11398 -1.04103 -1.01047 -0.99286 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47775 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01384 0.03074 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20498 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22680 0.23120 0.26576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.422836 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.818495 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.062011 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269321 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830683 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.838378 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850705 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047435 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.909705 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384546 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838193 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834865 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320837 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840578 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841007 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812507 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659590 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572705 Mulliken charges: 1 1 C -0.422836 2 H 0.181505 3 C -0.062011 4 H 0.154399 5 C -0.269321 6 H 0.169317 7 C 0.161622 8 H 0.149295 9 C -0.047435 10 C 0.090295 11 C -0.384546 12 H 0.161807 13 H 0.165135 14 C -0.320837 15 H 0.159422 16 H 0.158993 17 S 1.187493 18 O -0.659590 19 O -0.572705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241331 3 C 0.092388 5 C -0.100004 7 C 0.310916 9 C -0.047435 10 C 0.090295 11 C -0.057605 14 C -0.002422 17 S 1.187493 18 O -0.659590 19 O -0.572705 APT charges: 1 1 C -0.587319 2 H 0.174024 3 C 0.005168 4 H 0.172483 5 C -0.387710 6 H 0.204254 7 C 0.368090 8 H 0.105460 9 C -0.057784 10 C 0.227680 11 C -0.514752 12 H 0.210539 13 H 0.186284 14 C -0.411237 15 H 0.174689 16 H 0.206536 17 S 1.476226 18 O -0.775105 19 O -0.777514 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.413295 3 C 0.177651 5 C -0.183456 7 C 0.473550 9 C -0.057784 10 C 0.227680 11 C -0.117929 14 C -0.030012 17 S 1.476226 18 O -0.775105 19 O -0.777514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1136 Z= 0.5408 Tot= 3.8598 N-N= 3.512264718913D+02 E-N=-6.304226527238D+02 KE=-3.450292860719D+01 Exact polarizability: 118.141 -7.060 107.595 -5.888 8.025 57.162 Approx polarizability: 88.057 -8.804 85.173 -7.796 8.353 44.203 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9702 -0.7273 -0.2485 0.3122 0.4733 0.8082 Low frequencies --- 61.5209 114.7271 173.0868 Diagonal vibrational polarizability: 21.1072671 26.0337865 22.2822737 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 -- 61.5209 114.7271 173.0868 Red. masses -- 3.9451 6.6745 5.4267 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3076 3.4190 5.5037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.12 2 1 -0.06 0.03 -0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 3 6 -0.03 0.07 0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 4 1 -0.04 0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 5 6 0.02 0.06 0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 6 1 0.04 0.09 0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 7 6 0.01 -0.01 0.09 -0.03 0.06 -0.05 0.03 0.00 -0.10 8 1 0.03 -0.02 0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 9 6 -0.03 0.02 -0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 10 6 0.01 0.01 0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 11 6 0.09 -0.01 0.26 0.22 -0.05 0.19 0.06 0.01 0.18 12 1 0.11 -0.03 0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 13 1 0.13 -0.02 0.36 0.28 -0.13 0.36 0.11 0.03 0.30 14 6 -0.10 0.06 -0.30 0.02 -0.08 0.06 0.10 0.02 0.21 15 1 -0.13 0.08 -0.45 0.06 -0.12 0.08 0.12 0.03 0.37 16 1 -0.13 0.07 -0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 17 16 0.03 -0.05 -0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 18 8 0.00 0.02 -0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 19 8 -0.02 -0.10 0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 4 5 6 A A A Frequencies -- 217.1029 288.5147 300.3930 Red. masses -- 6.8218 8.0489 3.0532 Frc consts -- 0.1894 0.3947 0.1623 IR Inten -- 19.7625 10.7144 2.0104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 0.03 0.04 0.03 -0.03 -0.03 -0.04 2 1 0.05 0.02 0.10 -0.08 0.01 0.03 -0.05 -0.03 -0.06 3 6 0.23 0.03 0.11 0.08 0.02 0.02 0.06 0.02 0.03 4 1 0.47 0.04 0.23 0.22 0.03 0.08 0.15 0.06 0.07 5 6 0.18 0.04 0.05 -0.07 0.00 -0.06 0.08 0.02 0.05 6 1 0.36 0.05 0.10 -0.13 -0.01 -0.10 0.20 0.04 0.10 7 6 -0.07 0.04 -0.06 -0.14 -0.01 -0.09 0.01 0.01 0.03 8 1 -0.13 0.03 -0.10 -0.01 0.00 -0.02 -0.04 0.00 0.03 9 6 -0.04 0.00 -0.07 -0.18 0.08 -0.10 0.04 -0.01 0.02 10 6 -0.01 0.01 -0.04 -0.02 0.11 -0.03 0.00 -0.02 -0.01 11 6 0.06 -0.03 0.05 -0.12 0.19 0.07 -0.19 0.11 0.08 12 1 0.13 -0.03 0.12 -0.20 0.11 0.26 -0.41 0.03 0.10 13 1 0.06 -0.07 0.04 -0.15 0.35 -0.01 -0.16 0.34 0.16 14 6 -0.03 -0.10 0.08 -0.16 -0.06 0.11 -0.04 -0.25 -0.04 15 1 0.04 -0.17 0.15 -0.06 -0.16 0.22 0.09 -0.42 -0.16 16 1 -0.09 -0.13 0.13 -0.23 -0.10 0.16 -0.27 -0.33 0.01 17 16 -0.03 0.13 0.05 0.20 0.03 -0.06 -0.02 -0.01 -0.03 18 8 -0.11 -0.29 -0.34 0.29 -0.11 0.15 -0.01 0.05 0.02 19 8 -0.13 0.05 0.05 -0.23 -0.23 -0.03 0.12 0.09 -0.07 7 8 9 A A A Frequencies -- 349.0583 362.3061 394.3677 Red. masses -- 3.9291 4.6304 2.7056 Frc consts -- 0.2821 0.3581 0.2479 IR Inten -- 8.4754 12.1439 5.3253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 2 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 3 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 4 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 5 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 6 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 7 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 8 1 -0.09 -0.05 0.06 0.20 0.10 0.00 0.09 0.08 -0.08 9 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 10 6 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 11 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 12 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 13 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 14 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 15 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 16 1 0.03 0.17 -0.01 -0.29 -0.20 0.01 -0.37 -0.13 -0.05 17 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 18 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 19 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 10 11 12 A A A Frequencies -- 445.7063 470.3695 529.7369 Red. masses -- 3.3160 3.8525 3.1597 Frc consts -- 0.3881 0.5022 0.5224 IR Inten -- 15.1695 4.3055 20.8818 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 2 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 3 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 4 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 5 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 6 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 7 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 8 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 9 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 0.07 0.04 -0.13 10 6 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 11 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 12 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 13 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 14 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 15 1 0.06 0.01 0.21 0.18 -0.08 0.47 0.15 -0.06 0.02 16 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 17 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 18 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 19 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 13 14 15 A A A Frequencies -- 559.9993 609.5845 615.3977 Red. masses -- 2.6955 2.2200 1.5996 Frc consts -- 0.4980 0.4860 0.3569 IR Inten -- 8.0562 10.6968 7.2573 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.02 -0.01 -0.03 0.12 -0.01 0.01 -0.06 -0.01 2 1 0.17 -0.01 -0.02 -0.05 0.10 -0.01 0.02 -0.06 0.00 3 6 -0.06 -0.02 -0.07 0.09 0.03 -0.12 -0.02 -0.02 0.04 4 1 -0.27 0.02 -0.17 0.12 -0.02 -0.08 -0.09 0.02 0.00 5 6 0.07 -0.03 0.10 0.00 -0.02 -0.07 -0.03 -0.03 0.06 6 1 0.32 0.04 0.26 -0.22 0.02 -0.06 -0.06 -0.05 0.01 7 6 -0.11 -0.07 0.03 0.07 -0.09 0.00 -0.03 0.04 0.03 8 1 -0.19 -0.08 0.00 0.00 -0.07 -0.11 -0.07 0.03 0.02 9 6 -0.10 -0.06 0.01 -0.04 -0.02 0.01 -0.03 0.02 -0.10 10 6 0.16 0.02 0.03 -0.05 -0.02 0.03 -0.01 0.02 -0.10 11 6 0.05 0.11 -0.01 -0.05 -0.04 0.01 0.02 0.01 0.00 12 1 0.00 0.01 0.34 0.14 -0.09 0.45 -0.11 0.05 -0.29 13 1 -0.10 0.37 -0.36 -0.23 0.00 -0.44 0.17 -0.03 0.39 14 6 -0.08 0.05 0.03 -0.04 -0.01 0.01 0.00 0.01 0.01 15 1 -0.18 0.19 0.17 0.05 -0.07 0.40 0.15 -0.08 0.60 16 1 0.08 0.13 -0.07 -0.15 0.06 -0.38 -0.11 0.10 -0.48 17 16 -0.01 -0.04 0.01 0.01 -0.03 -0.01 0.02 -0.04 0.00 18 8 -0.03 0.00 -0.03 0.02 0.00 0.00 0.02 0.00 -0.01 19 8 0.00 0.06 -0.08 0.03 0.10 0.14 0.00 0.09 0.03 16 17 18 A A A Frequencies -- 629.5063 699.5450 752.7962 Red. masses -- 2.6808 3.4280 4.6447 Frc consts -- 0.6259 0.9884 1.5508 IR Inten -- 58.3242 41.8973 4.2521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.08 0.13 0.15 0.23 0.06 0.07 0.15 2 1 -0.02 -0.06 -0.02 0.25 0.12 0.34 0.19 0.05 0.26 3 6 0.00 -0.02 0.02 0.04 0.02 0.01 0.00 0.00 0.05 4 1 0.11 0.09 0.04 -0.31 -0.21 -0.08 -0.31 -0.19 -0.05 5 6 -0.04 -0.03 0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 6 1 -0.02 -0.02 0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 7 6 0.03 -0.02 0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 8 1 0.20 -0.04 0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 9 6 0.01 0.03 -0.01 -0.09 -0.03 -0.11 0.11 -0.07 0.35 10 6 0.00 0.02 -0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 11 6 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 12 1 0.19 -0.02 0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 13 1 -0.10 0.02 -0.32 0.12 0.04 0.37 0.03 0.07 0.06 14 6 0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 15 1 0.17 -0.13 0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 16 1 -0.17 0.06 -0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 17 16 -0.04 0.12 0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 18 8 -0.05 0.01 0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 19 8 0.12 -0.20 -0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 19 20 21 A A A Frequencies -- 819.6545 841.1120 860.3283 Red. masses -- 2.2643 3.9860 1.9119 Frc consts -- 0.8963 1.6615 0.8338 IR Inten -- 11.3720 4.8986 7.3554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 0.10 0.04 0.13 0.01 0.09 0.03 0.02 2 1 -0.07 0.07 0.23 0.04 0.11 0.09 0.34 0.06 0.12 3 6 -0.06 -0.03 -0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 4 1 0.48 -0.01 0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 5 6 -0.11 -0.07 0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 6 1 0.51 0.09 0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 7 6 -0.08 -0.08 0.02 -0.08 0.13 0.11 0.01 0.13 0.01 8 1 -0.14 -0.10 0.04 -0.03 0.15 0.08 0.22 0.17 0.02 9 6 0.07 -0.04 -0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 10 6 -0.02 0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 11 6 0.02 0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 12 1 0.16 0.15 -0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 13 1 0.04 -0.05 0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 14 6 0.12 -0.04 -0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 15 1 0.13 -0.03 0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 16 1 0.21 -0.01 -0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 17 16 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 22 23 24 A A A Frequencies -- 930.1109 947.8025 965.3858 Red. masses -- 1.7854 1.5816 1.5879 Frc consts -- 0.9100 0.8371 0.8719 IR Inten -- 7.6598 4.3805 1.9382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 2 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 3 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 4 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 5 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 6 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 7 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 8 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 9 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 10 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 11 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 12 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 13 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 14 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 15 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 16 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 17 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 25 26 27 A A A Frequencies -- 1027.2000 1030.3134 1041.7805 Red. masses -- 3.5235 1.3595 1.3570 Frc consts -- 2.1904 0.8503 0.8677 IR Inten -- 105.1627 35.0832 108.4603 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 2 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 0.03 -0.02 0.08 3 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 4 1 0.09 0.07 0.03 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 5 6 -0.07 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 6 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 -0.01 -0.04 7 6 0.29 -0.11 0.15 -0.01 0.00 0.00 -0.02 0.01 0.01 8 1 0.52 0.07 -0.03 -0.02 0.00 0.00 -0.06 -0.03 0.11 9 6 -0.01 0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 10 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 -0.01 11 6 0.03 -0.03 0.01 0.06 -0.02 0.15 0.02 0.00 0.04 12 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 -0.07 0.03 -0.19 13 1 -0.01 0.11 -0.05 -0.24 0.09 -0.61 -0.07 0.03 -0.19 14 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 0.04 -0.02 0.15 15 1 -0.20 0.16 0.04 0.06 -0.04 0.20 -0.15 0.10 -0.63 16 1 0.18 0.06 -0.15 0.05 -0.04 0.20 -0.19 0.10 -0.62 17 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1069.4650 1076.8057 1086.2725 Red. masses -- 1.7451 4.2227 1.6129 Frc consts -- 1.1760 2.8848 1.1213 IR Inten -- 36.4045 179.8028 54.3937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.00 0.06 0.07 0.02 -0.06 -0.05 -0.02 2 1 -0.04 -0.21 0.37 -0.23 0.21 -0.65 0.27 -0.21 0.75 3 6 0.05 0.00 -0.09 -0.03 -0.04 0.02 0.02 0.03 -0.01 4 1 0.05 -0.33 0.00 0.09 -0.20 0.11 -0.07 0.27 -0.12 5 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 6 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.15 0.19 7 6 -0.03 0.05 0.14 0.00 0.04 0.06 -0.01 -0.01 -0.07 8 1 -0.24 -0.19 0.70 -0.15 -0.01 0.05 0.00 0.06 -0.26 9 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 10 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 11 6 0.00 0.00 -0.02 -0.04 0.01 0.04 0.02 -0.01 -0.02 12 1 0.02 -0.01 0.06 0.10 0.08 -0.10 -0.05 -0.05 0.08 13 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 14 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 15 1 0.07 -0.05 0.10 0.06 -0.05 -0.02 -0.05 0.05 -0.01 16 1 -0.05 -0.03 0.10 -0.13 -0.02 0.01 0.09 0.02 -0.02 17 16 0.01 0.00 0.00 0.17 0.02 -0.05 0.06 -0.01 -0.02 18 8 -0.01 0.00 0.00 -0.34 -0.04 0.11 -0.12 -0.01 0.04 19 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1115.4167 1146.6180 1192.4335 Red. masses -- 1.7667 1.1695 1.2257 Frc consts -- 1.2951 0.9059 1.0268 IR Inten -- 89.0460 1.9932 3.3014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 2 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 3 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 4 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 5 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 6 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 -0.01 -0.06 -0.09 7 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 8 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.36 9 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 10 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 11 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 12 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 13 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 14 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 15 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 16 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 17 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 34 35 36 A A A Frequencies -- 1198.2987 1230.0328 1262.9653 Red. masses -- 1.9587 2.0926 1.8210 Frc consts -- 1.6571 1.8654 1.7113 IR Inten -- 21.0600 8.1297 42.6069 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 2 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 3 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 4 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 5 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 6 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 7 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 8 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 9 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 10 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 11 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 12 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 13 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 14 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 15 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 16 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 17 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 1311.3155 1313.6409 1330.6847 Red. masses -- 2.1591 2.4611 1.2076 Frc consts -- 2.1874 2.5023 1.2599 IR Inten -- 13.7811 7.5374 18.7028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 -0.02 -0.10 -0.04 0.09 0.05 0.02 -0.04 2 1 -0.16 0.00 0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 3 6 -0.02 -0.13 0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 4 1 -0.07 0.62 -0.14 0.01 -0.14 0.00 0.00 -0.04 0.02 5 6 0.07 -0.03 -0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 6 1 -0.19 0.29 0.35 0.15 -0.26 -0.32 -0.01 0.02 0.02 7 6 -0.05 0.00 0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 8 1 -0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 9 6 0.04 0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 10 6 0.10 -0.06 -0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 11 6 -0.02 0.02 0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 12 1 -0.09 -0.04 0.04 0.01 0.00 0.00 0.46 0.17 -0.16 13 1 -0.02 -0.29 -0.04 0.00 -0.25 -0.02 -0.01 0.57 0.08 14 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 15 1 -0.16 0.20 0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 16 1 -0.16 -0.05 0.03 -0.35 -0.13 0.07 -0.39 -0.16 0.08 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.2048 1734.2789 1790.7781 Red. masses -- 1.4353 8.5860 9.7850 Frc consts -- 1.5416 15.2152 18.4882 IR Inten -- 48.4756 12.5809 9.0888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.01 -0.05 -0.01 -0.05 -0.02 0.02 2 1 -0.16 -0.06 0.07 -0.07 -0.08 0.22 0.10 0.04 -0.05 3 6 0.00 0.00 0.01 -0.15 0.55 0.12 -0.01 -0.02 0.00 4 1 -0.01 0.04 -0.01 -0.11 0.02 0.30 0.00 0.02 0.00 5 6 0.00 0.00 0.00 0.17 -0.52 -0.21 0.00 0.01 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 7 6 0.01 -0.02 -0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 8 1 -0.15 -0.06 0.04 -0.07 -0.09 0.19 -0.02 -0.03 -0.01 9 6 -0.01 0.11 0.02 -0.01 -0.01 0.00 -0.24 0.00 0.07 10 6 0.07 -0.09 -0.04 0.00 0.02 0.00 0.37 0.53 -0.08 11 6 -0.05 -0.04 0.01 0.00 -0.01 0.00 -0.29 -0.43 0.06 12 1 0.47 0.17 -0.16 0.00 -0.01 0.00 0.10 -0.25 -0.08 13 1 -0.02 0.37 0.06 0.00 0.01 0.00 -0.26 0.01 0.10 14 6 -0.07 0.00 0.02 0.01 0.00 0.00 0.20 -0.05 -0.06 15 1 0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 16 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9796 2706.3277 2719.9632 Red. masses -- 9.9166 1.0677 1.0706 Frc consts -- 19.0351 4.6075 4.6665 IR Inten -- 0.7773 56.4974 41.5681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 2 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 5 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 7 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 8 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 9 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 12 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 13 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 14 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 16 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7959 2728.9431 2756.4378 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7831 4.7974 4.8032 IR Inten -- 86.1651 70.6986 107.4544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 2 1 -0.03 0.09 0.03 0.08 -0.25 -0.09 -0.03 0.09 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 4 1 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.34 -0.22 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.09 0.03 -0.01 0.03 0.01 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 -0.01 -0.06 0.04 0.03 0.00 0.00 0.00 12 1 -0.03 0.11 0.03 0.17 -0.59 -0.14 0.00 -0.01 0.00 13 1 -0.13 -0.01 0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 14 6 -0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 15 1 0.55 0.43 -0.07 0.11 0.08 -0.01 0.00 0.00 0.00 16 1 -0.22 0.61 0.16 -0.05 0.13 0.04 0.00 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3684 2781.2629 2789.7563 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5568 176.5275 145.0990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 3 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 5 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 12 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 13 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 14 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 15 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 16 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.828751841.451302089.15138 X 0.99940 0.01032 -0.03311 Y -0.01006 0.99992 0.00783 Z 0.03319 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04704 0.04146 Rotational constants (GHZ): 1.66515 0.98006 0.86386 Zero-point vibrational energy 353086.5 (Joules/Mol) 84.38970 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.07 249.03 312.36 415.11 (Kelvin) 432.20 502.22 521.28 567.41 641.27 676.76 762.17 805.71 877.06 885.42 905.72 1006.49 1083.10 1179.30 1210.17 1237.82 1338.22 1363.67 1388.97 1477.91 1482.39 1498.89 1538.72 1549.28 1562.90 1604.83 1649.73 1715.64 1724.08 1769.74 1817.12 1886.69 1890.03 1914.56 1942.64 2495.24 2576.53 2596.96 3893.80 3913.42 3918.93 3926.34 3965.89 3990.25 4001.61 4013.83 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.317 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138800D-45 -45.857612 -105.591053 Total V=0 0.100091D+17 16.000393 36.842267 Vib (Bot) 0.221811D-59 -59.654018 -137.358452 Vib (Bot) 1 0.335603D+01 0.525825 1.210758 Vib (Bot) 2 0.178338D+01 0.251243 0.578509 Vib (Bot) 3 0.116312D+01 0.065626 0.151109 Vib (Bot) 4 0.912206D+00 -0.039907 -0.091890 Vib (Bot) 5 0.663356D+00 -0.178254 -0.410444 Vib (Bot) 6 0.632953D+00 -0.198628 -0.457359 Vib (Bot) 7 0.528886D+00 -0.276638 -0.636981 Vib (Bot) 8 0.505122D+00 -0.296604 -0.682956 Vib (Bot) 9 0.453810D+00 -0.343126 -0.790076 Vib (Bot) 10 0.386092D+00 -0.413310 -0.951681 Vib (Bot) 11 0.358488D+00 -0.445526 -1.025861 Vib (Bot) 12 0.301977D+00 -0.520027 -1.197406 Vib (Bot) 13 0.277541D+00 -0.556673 -1.281788 Vib (Bot) 14 0.242536D+00 -0.615224 -1.416607 Vib (Bot) 15 0.238789D+00 -0.621985 -1.432173 Vib (V=0) 0.159951D+03 2.203987 5.074868 Vib (V=0) 1 0.389307D+01 0.590292 1.359198 Vib (V=0) 2 0.235214D+01 0.371464 0.855327 Vib (V=0) 3 0.176604D+01 0.247000 0.568740 Vib (V=0) 4 0.154025D+01 0.187591 0.431945 Vib (V=0) 5 0.133069D+01 0.124076 0.285695 Vib (V=0) 6 0.130662D+01 0.116148 0.267441 Vib (V=0) 7 0.122782D+01 0.089134 0.205240 Vib (V=0) 8 0.121074D+01 0.083050 0.191230 Vib (V=0) 9 0.117524D+01 0.070125 0.161469 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047366 0.109065 Vib (V=0) 12 0.108411D+01 0.035075 0.080764 Vib (V=0) 13 0.107186D+01 0.030140 0.069399 Vib (V=0) 14 0.105572D+01 0.023548 0.054222 Vib (V=0) 15 0.105409D+01 0.022879 0.052682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001837 0.000001760 0.000002848 2 1 0.000000663 -0.000000161 -0.000000330 3 6 -0.000001527 -0.000000658 -0.000000107 4 1 0.000000080 -0.000000044 -0.000000400 5 6 -0.000002155 0.000001172 0.000002265 6 1 0.000000016 0.000000299 -0.000000145 7 6 0.000003194 -0.000007499 -0.000002680 8 1 0.000000771 0.000000130 0.000000262 9 6 0.000001243 -0.000000170 -0.000002211 10 6 0.000003994 0.000006216 0.000000123 11 6 -0.000000196 -0.000004292 -0.000000843 12 1 -0.000000191 -0.000000183 -0.000000094 13 1 -0.000000245 -0.000000887 0.000000035 14 6 -0.000001427 0.000003014 0.000001345 15 1 -0.000000800 0.000000317 0.000000252 16 1 -0.000000299 -0.000000072 -0.000000067 17 16 -0.000001298 0.000002252 0.000000588 18 8 0.000000543 -0.000000321 0.000000314 19 8 -0.000000529 -0.000000873 -0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007499 RMS 0.000001913 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004911 RMS 0.000001275 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04933 Eigenvalues --- 0.05571 0.05671 0.08165 0.08477 0.08556 Eigenvalues --- 0.08651 0.09525 0.09725 0.09957 0.10556 Eigenvalues --- 0.10639 0.10684 0.13682 0.14406 0.14870 Eigenvalues --- 0.15878 0.16367 0.19899 0.25076 0.25899 Eigenvalues --- 0.26171 0.26821 0.26903 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30539 0.32660 0.34455 Eigenvalues --- 0.36092 0.43423 0.48658 0.64703 0.77175 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 73.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 R2 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 R3 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R4 3.55443 0.00000 0.00000 0.00000 0.00000 3.55444 R5 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R6 2.53823 0.00000 0.00000 0.00000 0.00000 2.53823 R7 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R8 2.84936 0.00000 0.00000 0.00001 0.00001 2.84936 R9 2.09383 0.00000 0.00000 -0.00001 -0.00001 2.09383 R10 2.89135 0.00000 0.00000 0.00000 0.00000 2.89135 R11 2.73373 0.00000 0.00000 0.00001 0.00001 2.73373 R12 2.80692 0.00000 0.00000 0.00000 0.00000 2.80692 R13 2.51881 0.00000 0.00000 0.00000 0.00000 2.51880 R14 2.52446 0.00000 0.00000 -0.00001 -0.00001 2.52445 R15 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R16 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R19 2.75194 0.00000 0.00000 0.00000 0.00000 2.75194 R20 3.20670 0.00000 0.00000 0.00002 0.00002 3.20672 A1 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A2 1.98305 0.00000 0.00000 0.00000 0.00000 1.98305 A3 1.92653 0.00000 0.00000 0.00001 0.00001 1.92654 A4 1.94064 0.00000 0.00000 0.00000 0.00000 1.94064 A5 1.82081 0.00000 0.00000 -0.00002 -0.00002 1.82079 A6 1.79838 0.00000 0.00000 0.00000 0.00000 1.79838 A7 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A8 2.02698 0.00000 0.00000 0.00000 0.00000 2.02699 A9 2.18568 0.00000 0.00000 0.00000 0.00000 2.18568 A10 2.19468 0.00000 0.00000 0.00000 0.00000 2.19467 A11 2.00908 0.00000 0.00000 0.00001 0.00001 2.00909 A12 2.07903 0.00000 0.00000 -0.00001 -0.00001 2.07902 A13 2.00654 0.00000 0.00000 0.00001 0.00001 2.00654 A14 1.89163 0.00000 0.00000 0.00001 0.00001 1.89165 A15 1.90237 0.00000 0.00000 -0.00002 -0.00002 1.90235 A16 1.99794 0.00000 0.00000 0.00000 0.00000 1.99794 A17 1.80285 0.00000 0.00000 0.00002 0.00002 1.80287 A18 1.85258 0.00000 0.00000 -0.00002 -0.00002 1.85256 A19 1.95363 0.00000 0.00000 0.00002 0.00002 1.95365 A20 2.13654 0.00000 0.00000 0.00001 0.00001 2.13655 A21 2.19299 0.00000 0.00000 -0.00003 -0.00003 2.19296 A22 1.96578 0.00000 0.00000 0.00000 0.00000 1.96579 A23 2.13834 0.00000 0.00000 0.00002 0.00002 2.13835 A24 2.17900 0.00000 0.00000 -0.00002 -0.00002 2.17898 A25 2.15884 0.00000 0.00000 0.00000 0.00000 2.15884 A26 2.15426 0.00000 0.00000 -0.00001 -0.00001 2.15426 A27 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A29 2.15403 0.00000 0.00000 0.00000 0.00000 2.15403 A30 1.97219 0.00000 0.00000 0.00001 0.00001 1.97219 A31 1.86132 0.00000 0.00000 -0.00001 -0.00001 1.86131 A32 1.68748 0.00000 0.00000 0.00001 0.00001 1.68749 A33 1.94738 0.00000 0.00000 -0.00001 -0.00001 1.94737 A34 2.04354 0.00000 0.00000 0.00000 0.00000 2.04353 D1 0.03531 0.00000 0.00000 0.00001 0.00001 0.03532 D2 3.13900 0.00000 0.00000 0.00001 0.00001 3.13901 D3 2.29489 0.00000 0.00000 0.00001 0.00001 2.29490 D4 -0.88460 0.00000 0.00000 0.00001 0.00001 -0.88459 D5 -2.06126 0.00000 0.00000 0.00001 0.00001 -2.06125 D6 1.04243 0.00000 0.00000 0.00001 0.00001 1.04244 D7 3.04623 0.00000 0.00000 0.00004 0.00004 3.04627 D8 -0.10750 0.00000 0.00000 0.00006 0.00006 -0.10745 D9 0.78900 0.00000 0.00000 0.00003 0.00003 0.78904 D10 -2.36473 0.00000 0.00000 0.00005 0.00005 -2.36468 D11 -1.15239 0.00000 0.00000 0.00005 0.00005 -1.15234 D12 1.97707 0.00000 0.00000 0.00007 0.00007 1.97713 D13 -1.13310 0.00000 0.00000 -0.00001 -0.00001 -1.13311 D14 -3.13900 0.00000 0.00000 0.00001 0.00001 -3.13900 D15 0.99809 0.00000 0.00000 0.00000 0.00000 0.99809 D16 -1.00781 0.00000 0.00000 0.00001 0.00001 -1.00780 D17 3.02681 0.00000 0.00000 -0.00001 -0.00001 3.02680 D18 1.02091 0.00000 0.00000 0.00000 0.00000 1.02091 D19 -3.10901 0.00000 0.00000 0.00000 0.00000 -3.10901 D20 0.00169 0.00000 0.00000 -0.00001 -0.00001 0.00167 D21 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00817 D22 3.10253 0.00000 0.00000 -0.00001 -0.00001 3.10252 D23 -3.10952 0.00000 0.00000 -0.00001 -0.00001 -3.10953 D24 0.91321 0.00000 0.00000 -0.00003 -0.00003 0.91319 D25 -1.09579 0.00000 0.00000 0.00000 0.00000 -1.09579 D26 0.00337 0.00000 0.00000 -0.00002 -0.00002 0.00335 D27 -2.25708 0.00000 0.00000 -0.00004 -0.00004 -2.25712 D28 2.01710 0.00000 0.00000 -0.00001 -0.00001 2.01709 D29 -0.94719 0.00000 0.00000 0.00007 0.00007 -0.94712 D30 2.18681 0.00000 0.00000 0.00009 0.00009 2.18690 D31 3.07077 0.00000 0.00000 0.00005 0.00005 3.07082 D32 -0.07842 0.00000 0.00000 0.00007 0.00007 -0.07835 D33 1.09409 0.00000 0.00000 0.00005 0.00005 1.09414 D34 -2.05509 0.00000 0.00000 0.00006 0.00006 -2.05503 D35 0.92491 0.00000 0.00000 0.00001 0.00001 0.92492 D36 3.06620 0.00000 0.00000 0.00002 0.00002 3.06622 D37 -1.10918 0.00000 0.00000 0.00002 0.00002 -1.10916 D38 0.10886 0.00000 0.00000 -0.00007 -0.00007 0.10879 D39 -3.02026 0.00000 0.00000 -0.00008 -0.00008 -3.02035 D40 -3.02484 0.00000 0.00000 -0.00009 -0.00009 -3.02493 D41 0.12922 0.00000 0.00000 -0.00010 -0.00010 0.12912 D42 -3.13186 0.00000 0.00000 -0.00002 -0.00002 -3.13187 D43 0.01052 0.00000 0.00000 -0.00001 -0.00001 0.01050 D44 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D45 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 D46 0.01955 0.00000 0.00000 -0.00001 -0.00001 0.01953 D47 -3.12988 0.00000 0.00000 -0.00002 -0.00002 -3.12989 D48 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D49 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D50 0.06830 0.00000 0.00000 -0.00002 -0.00002 0.06828 D51 -1.86702 0.00000 0.00000 -0.00002 -0.00002 -1.86703 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000196 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-5.544069D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1046 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4939 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5067 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8809 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0838 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3432 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0799 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5078 -DE/DX = 0.0 ! ! R9 R(7,8) 1.108 -DE/DX = 0.0 ! ! R10 R(7,9) 1.53 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4466 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4854 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3329 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3359 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0798 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0808 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.6969 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3649 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.6205 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.382 -DE/DX = 0.0 ! ! A4 A(3,1,10) 111.1904 -DE/DX = 0.0 ! ! A5 A(3,1,17) 104.3248 -DE/DX = 0.0 ! ! A6 A(10,1,17) 103.0396 -DE/DX = 0.0 ! ! A7 A(1,3,4) 118.5924 -DE/DX = 0.0 ! ! A8 A(1,3,5) 116.1375 -DE/DX = 0.0 ! ! A9 A(4,3,5) 125.2304 -DE/DX = 0.0 ! ! A10 A(3,5,6) 125.7458 -DE/DX = 0.0 ! ! A11 A(3,5,7) 115.1117 -DE/DX = 0.0 ! ! A12 A(6,5,7) 119.1195 -DE/DX = 0.0 ! ! A13 A(5,7,8) 114.9661 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.3826 -DE/DX = 0.0 ! ! A15 A(5,7,19) 108.9977 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.4736 -DE/DX = 0.0 ! ! A17 A(8,7,19) 103.296 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.1452 -DE/DX = 0.0 ! ! A19 A(7,9,10) 111.9347 -DE/DX = 0.0 ! ! A20 A(7,9,14) 122.4148 -DE/DX = 0.0 ! ! A21 A(10,9,14) 125.6489 -DE/DX = 0.0 ! ! A22 A(1,10,9) 112.6311 -DE/DX = 0.0 ! ! A23 A(1,10,11) 122.5176 -DE/DX = 0.0 ! ! A24 A(9,10,11) 124.8473 -DE/DX = 0.0 ! ! A25 A(10,11,12) 123.6922 -DE/DX = 0.0 ! ! A26 A(10,11,13) 123.4302 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.8763 -DE/DX = 0.0 ! ! A28 A(9,14,15) 123.5852 -DE/DX = 0.0 ! ! A29 A(9,14,16) 123.4167 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.9981 -DE/DX = 0.0 ! ! A31 A(1,17,18) 106.6456 -DE/DX = 0.0 ! ! A32 A(1,17,19) 96.6854 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5766 -DE/DX = 0.0 ! ! A34 A(7,19,17) 117.0862 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 2.0229 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.8513 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 131.4877 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -50.684 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) -118.1015 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) 59.7268 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) 174.536 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) -6.1595 -DE/DX = 0.0 ! ! D9 D(3,1,10,9) 45.2066 -DE/DX = 0.0 ! ! D10 D(3,1,10,11) -135.489 -DE/DX = 0.0 ! ! D11 D(17,1,10,9) -66.0269 -DE/DX = 0.0 ! ! D12 D(17,1,10,11) 113.2775 -DE/DX = 0.0 ! ! D13 D(2,1,17,18) -64.922 -DE/DX = 0.0 ! ! D14 D(2,1,17,19) -179.8515 -DE/DX = 0.0 ! ! D15 D(3,1,17,18) 57.1864 -DE/DX = 0.0 ! ! D16 D(3,1,17,19) -57.743 -DE/DX = 0.0 ! ! D17 D(10,1,17,18) 173.4233 -DE/DX = 0.0 ! ! D18 D(10,1,17,19) 58.4938 -DE/DX = 0.0 ! ! D19 D(1,3,5,6) -178.1332 -DE/DX = 0.0 ! ! D20 D(1,3,5,7) 0.0966 -DE/DX = 0.0 ! ! D21 D(4,3,5,6) -0.4677 -DE/DX = 0.0 ! ! D22 D(4,3,5,7) 177.7621 -DE/DX = 0.0 ! ! D23 D(3,5,7,8) -178.1625 -DE/DX = 0.0 ! ! D24 D(3,5,7,9) 52.3233 -DE/DX = 0.0 ! ! D25 D(3,5,7,19) -62.7841 -DE/DX = 0.0 ! ! D26 D(6,5,7,8) 0.193 -DE/DX = 0.0 ! ! D27 D(6,5,7,9) -129.3213 -DE/DX = 0.0 ! ! D28 D(6,5,7,19) 115.5713 -DE/DX = 0.0 ! ! D29 D(5,7,9,10) -54.2702 -DE/DX = 0.0 ! ! D30 D(5,7,9,14) 125.2947 -DE/DX = 0.0 ! ! D31 D(8,7,9,10) 175.942 -DE/DX = 0.0 ! ! D32 D(8,7,9,14) -4.4931 -DE/DX = 0.0 ! ! D33 D(19,7,9,10) 62.6869 -DE/DX = 0.0 ! ! D34 D(19,7,9,14) -117.7482 -DE/DX = 0.0 ! ! D35 D(5,7,19,17) 52.9932 -DE/DX = 0.0 ! ! D36 D(8,7,19,17) 175.6802 -DE/DX = 0.0 ! ! D37 D(9,7,19,17) -63.5511 -DE/DX = 0.0 ! ! D38 D(7,9,10,1) 6.2371 -DE/DX = 0.0 ! ! D39 D(7,9,10,11) -173.0482 -DE/DX = 0.0 ! ! D40 D(14,9,10,1) -173.3108 -DE/DX = 0.0 ! ! D41 D(14,9,10,11) 7.4038 -DE/DX = 0.0 ! ! D42 D(7,9,14,15) -179.4421 -DE/DX = 0.0 ! ! D43 D(7,9,14,16) 0.6025 -DE/DX = 0.0 ! ! D44 D(10,9,14,15) 0.0612 -DE/DX = 0.0 ! ! D45 D(10,9,14,16) -179.8942 -DE/DX = 0.0 ! ! D46 D(1,10,11,12) 1.12 -DE/DX = 0.0 ! ! D47 D(1,10,11,13) -179.3288 -DE/DX = 0.0 ! ! D48 D(9,10,11,12) -179.6623 -DE/DX = 0.0 ! ! D49 D(9,10,11,13) -0.111 -DE/DX = 0.0 ! ! D50 D(1,17,19,7) 3.913 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 16:53:41 2018.