Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8116. 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 17-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\ exo_ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.76706 -0.22277 -0.02009 C -1.90857 -0.67873 0.55021 C -2.91333 0.23534 1.0868 C -2.65077 1.66271 0.97596 C -1.42182 2.09046 0.32345 C -0.51484 1.1964 -0.1408 H -0.00967 -0.90651 -0.40361 H -2.10783 -1.7451 0.64605 H -1.25432 3.16435 0.23381 H 0.41305 1.51221 -0.61166 C -3.61389 2.58339 1.32381 H -4.40377 2.38394 2.03999 H -3.52937 3.62995 1.05217 C -4.11725 -0.24249 1.54197 H -4.74994 0.30295 2.23151 H -4.35485 -1.2972 1.53006 S -5.5028 0.71449 -0.16813 O -6.76992 0.2223 0.266 O -4.96176 2.06493 -0.05983 Add virtual bond connecting atoms O19 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4465 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4605 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4555 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3729 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4557 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.377 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3555 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0847 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(11,19) 2.0 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.427 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4588 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8076 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4892 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7031 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5726 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3757 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0411 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4955 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.4815 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.6498 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3317 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6804 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4802 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6401 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1205 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.2353 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1235 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 118.0268 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8496 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 123.5837 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 121.8298 calculate D2E/DX2 analytically ! ! A21 A(4,11,19) 97.0813 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.5505 calculate D2E/DX2 analytically ! ! A23 A(12,11,19) 85.3172 calculate D2E/DX2 analytically ! ! A24 A(13,11,19) 97.435 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 123.2298 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 121.9078 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 111.7078 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.7582 calculate D2E/DX2 analytically ! ! A29 A(11,19,17) 122.7705 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.207 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9865 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.8573 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0778 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2655 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.6231 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7964 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.3149 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5714 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 173.6737 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.4015 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) -7.4963 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9306 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.7958 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -172.086 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) -0.2208 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) 158.9833 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) 0.7368 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) -28.2058 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) 173.5477 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8867 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.835 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.7688 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) 6.9529 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) 25.9573 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) -166.4423 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) -63.1107 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,12) -162.3525 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) 5.2479 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 108.5795 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3067 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.809 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.4446 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.4397 calculate D2E/DX2 analytically ! ! D35 D(4,11,19,17) 57.7715 calculate D2E/DX2 analytically ! ! D36 D(12,11,19,17) -65.5336 calculate D2E/DX2 analytically ! ! D37 D(13,11,19,17) -178.7126 calculate D2E/DX2 analytically ! ! D38 D(18,17,19,11) 102.1954 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767064 -0.222772 -0.020086 2 6 0 -1.908566 -0.678731 0.550214 3 6 0 -2.913332 0.235344 1.086803 4 6 0 -2.650775 1.662715 0.975959 5 6 0 -1.421822 2.090458 0.323454 6 6 0 -0.514842 1.196396 -0.140802 7 1 0 -0.009668 -0.906506 -0.403614 8 1 0 -2.107827 -1.745100 0.646047 9 1 0 -1.254316 3.164353 0.233810 10 1 0 0.413045 1.512208 -0.611662 11 6 0 -3.613895 2.583390 1.323810 12 1 0 -4.403773 2.383941 2.039993 13 1 0 -3.529368 3.629949 1.052172 14 6 0 -4.117254 -0.242485 1.541970 15 1 0 -4.749940 0.302952 2.231510 16 1 0 -4.354850 -1.297203 1.530056 17 16 0 -5.502801 0.714493 -0.168127 18 8 0 -6.769923 0.222301 0.266001 19 8 0 -4.961756 2.064930 -0.059834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355053 0.000000 3 C 2.457954 1.460485 0.000000 4 C 2.845265 2.492890 1.455545 0.000000 5 C 2.428531 2.820771 2.499750 1.455697 0.000000 6 C 1.446453 2.436405 2.860662 2.454958 1.355542 7 H 1.090062 2.137167 3.457807 3.934408 3.391843 8 H 2.135149 1.089051 2.182948 3.466531 3.909754 9 H 3.431398 3.911195 3.472611 2.180780 1.090571 10 H 2.180086 3.397064 3.947144 3.454010 2.139054 11 C 4.217232 3.761387 2.461764 1.377041 2.459447 12 H 4.925904 4.222021 2.783245 2.173784 3.453212 13 H 4.860403 4.630733 3.450224 2.155863 2.709762 14 C 3.696509 2.460121 1.372926 2.469963 3.767328 15 H 4.605363 3.444396 2.165191 2.798546 4.232284 16 H 4.053338 2.706825 2.150151 3.460059 4.640559 17 S 4.829864 3.921175 2.917153 3.215915 4.334665 18 O 6.026131 4.952315 3.942991 4.421110 5.665289 19 O 4.778138 4.149916 2.976273 2.564230 3.560715 6 7 8 9 10 6 C 0.000000 7 H 2.178639 0.000000 8 H 3.436442 2.491445 0.000000 9 H 2.135418 4.304341 5.000115 0.000000 10 H 1.087392 2.464173 4.306586 2.494895 0.000000 11 C 3.697698 5.306017 4.632864 2.663312 4.594532 12 H 4.614100 6.008861 4.925793 3.713545 5.567129 13 H 4.053731 5.923430 5.574663 2.462186 4.774494 14 C 4.228413 4.593309 2.664269 4.638345 5.314197 15 H 4.935804 5.556694 3.699861 4.939414 6.016838 16 H 4.873958 4.772036 2.455849 5.585611 5.934018 17 S 5.011259 5.732155 4.270635 4.920670 5.985842 18 O 6.343531 6.886482 5.074470 6.251290 7.350455 19 O 4.531661 5.785395 4.812433 3.878153 5.431252 11 12 13 14 15 11 C 0.000000 12 H 1.084714 0.000000 13 H 1.084536 1.814638 0.000000 14 C 2.878634 2.688537 3.947310 0.000000 15 H 2.704610 2.118260 3.734909 1.083171 0.000000 16 H 3.956078 3.716618 5.018627 1.081214 1.791265 17 S 3.047395 2.978374 3.726050 2.399996 2.548416 18 O 4.080957 3.663114 4.767738 2.980063 2.819585 19 O 2.000000 2.195993 2.395324 2.933108 2.898222 16 17 18 19 16 H 0.000000 17 S 2.872027 0.000000 18 O 3.120786 1.426996 0.000000 19 O 3.768292 1.458814 2.602099 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 2.748166 -1.092320 -0.469240 2 6 0 1.606664 -1.548279 0.101060 3 6 0 0.601898 -0.634204 0.637649 4 6 0 0.864455 0.793167 0.526805 5 6 0 2.093408 1.220910 -0.125700 6 6 0 3.000388 0.326848 -0.589956 7 1 0 3.505562 -1.776054 -0.852768 8 1 0 1.407403 -2.614648 0.196893 9 1 0 2.260914 2.294805 -0.215344 10 1 0 3.928275 0.642660 -1.060816 11 6 0 -0.098665 1.713842 0.874656 12 1 0 -0.888543 1.514393 1.590839 13 1 0 -0.014138 2.760401 0.603018 14 6 0 -0.602024 -1.112033 1.092816 15 1 0 -1.234710 -0.566596 1.782356 16 1 0 -0.839620 -2.166751 1.080902 17 16 0 -1.987571 -0.155055 -0.617281 18 8 0 -3.254693 -0.647247 -0.183153 19 8 0 -1.446526 1.195382 -0.508988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0169971 0.6905363 0.5924281 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4729582493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.356309501814E-02 A.U. after 22 cycles NFock= 21 Conv=0.74D-08 -V/T= 0.9999 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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.05D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=8.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.75D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.12D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.66D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.48D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.19D-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 -- -1.17034 -1.10101 -1.08249 -1.01649 -0.99011 Alpha occ. eigenvalues -- -0.90384 -0.84757 -0.77480 -0.75077 -0.71704 Alpha occ. eigenvalues -- -0.63538 -0.61213 -0.59172 -0.56593 -0.54707 Alpha occ. eigenvalues -- -0.54125 -0.52933 -0.51817 -0.51249 -0.49644 Alpha occ. eigenvalues -- -0.48079 -0.45685 -0.44770 -0.43499 -0.42975 Alpha occ. eigenvalues -- -0.39915 -0.37750 -0.34518 -0.31021 Alpha virt. eigenvalues -- -0.03513 -0.01763 0.02046 0.03124 0.04160 Alpha virt. eigenvalues -- 0.08911 0.09986 0.14110 0.14240 0.15935 Alpha virt. eigenvalues -- 0.16800 0.18095 0.18654 0.19129 0.20448 Alpha virt. eigenvalues -- 0.20629 0.20947 0.21162 0.21440 0.22159 Alpha virt. eigenvalues -- 0.22342 0.22483 0.23729 0.27416 0.28378 Alpha virt. eigenvalues -- 0.28934 0.29528 0.32611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.054961 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260894 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.792570 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163081 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063928 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226300 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859626 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840019 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858413 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846019 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.066144 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855719 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853287 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.548419 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823932 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824857 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808694 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.625016 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 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 6.628121 Mulliken charges: 1 1 C -0.054961 2 C -0.260894 3 C 0.207430 4 C -0.163081 5 C -0.063928 6 C -0.226300 7 H 0.140374 8 H 0.159981 9 H 0.141587 10 H 0.153981 11 C -0.066144 12 H 0.144281 13 H 0.146713 14 C -0.548419 15 H 0.176068 16 H 0.175143 17 S 1.191306 18 O -0.625016 19 O -0.628121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085413 2 C -0.100913 3 C 0.207430 4 C -0.163081 5 C 0.077659 6 C -0.072319 11 C 0.224850 14 C -0.197208 17 S 1.191306 18 O -0.625016 19 O -0.628121 APT charges: 1 1 C -0.054961 2 C -0.260894 3 C 0.207430 4 C -0.163081 5 C -0.063928 6 C -0.226300 7 H 0.140374 8 H 0.159981 9 H 0.141587 10 H 0.153981 11 C -0.066144 12 H 0.144281 13 H 0.146713 14 C -0.548419 15 H 0.176068 16 H 0.175143 17 S 1.191306 18 O -0.625016 19 O -0.628121 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085413 2 C -0.100913 3 C 0.207430 4 C -0.163081 5 C 0.077659 6 C -0.072319 11 C 0.224850 14 C -0.197208 17 S 1.191306 18 O -0.625016 19 O -0.628121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4833 Y= 0.7201 Z= -0.5300 Tot= 2.6393 N-N= 3.374729582493D+02 E-N=-6.034676090086D+02 KE=-3.431247538969D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.180 15.564 106.949 -17.162 -1.722 38.819 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 0.000014509 0.000020165 -0.000010861 2 6 -0.000033950 -0.000013135 0.000030119 3 6 -0.000133066 -0.000071145 0.000046065 4 6 0.000022931 -0.000015520 -0.000007741 5 6 0.000015509 0.000013059 0.000005407 6 6 0.000001966 -0.000018660 -0.000004444 7 1 0.000004153 -0.000002697 -0.000002851 8 1 -0.000002891 0.000003793 -0.000007768 9 1 -0.000002559 -0.000007481 0.000001138 10 1 0.000006606 0.000000641 0.000000662 11 6 -0.000730527 -0.000224699 -0.000719622 12 1 -0.000013358 -0.000001502 0.000009209 13 1 0.000009782 -0.000002338 0.000009603 14 6 -0.002600863 0.001931918 -0.003422713 15 1 0.000017514 0.000012861 -0.000003882 16 1 0.000017767 0.000005541 -0.000005188 17 16 0.002659446 -0.001878650 0.003400465 18 8 0.000051262 0.000002271 -0.000024106 19 8 0.000695768 0.000245577 0.000706507 ------------------------------------------------------------------- Cartesian Forces: Max 0.003422713 RMS 0.000903761 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012913850 RMS 0.002588607 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08599 0.00709 0.00852 0.00910 0.01120 Eigenvalues --- 0.01638 0.01983 0.02269 0.02292 0.02450 Eigenvalues --- 0.02543 0.02797 0.03045 0.03271 0.04348 Eigenvalues --- 0.04958 0.06424 0.07049 0.07884 0.08462 Eigenvalues --- 0.10268 0.10709 0.10934 0.10967 0.11182 Eigenvalues --- 0.11214 0.14193 0.14849 0.15034 0.16484 Eigenvalues --- 0.19999 0.23619 0.25802 0.26251 0.26373 Eigenvalues --- 0.26652 0.27393 0.27501 0.27959 0.28061 Eigenvalues --- 0.29287 0.40556 0.41586 0.42433 0.45495 Eigenvalues --- 0.49574 0.61743 0.63733 0.66861 0.70738 Eigenvalues --- 0.85468 Eigenvectors required to have negative eigenvalues: R15 D19 D17 R19 D25 1 -0.71040 -0.30491 -0.25673 0.21688 0.18396 A28 R7 R9 D28 D27 1 -0.16325 0.15923 0.14215 0.13880 0.13802 RFO step: Lambda0=1.079041458D-03 Lambda=-1.44632578D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02831762 RMS(Int)= 0.00040285 Iteration 2 RMS(Cart)= 0.00057269 RMS(Int)= 0.00017784 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00017784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56068 0.00037 0.00000 -0.00154 -0.00155 2.55913 R2 2.73340 0.00058 0.00000 0.00297 0.00297 2.73637 R3 2.05992 0.00001 0.00000 0.00020 0.00020 2.06011 R4 2.75992 -0.00023 0.00000 0.00120 0.00120 2.76112 R5 2.05801 0.00000 0.00000 0.00041 0.00041 2.05842 R6 2.75058 -0.00219 0.00000 0.00720 0.00720 2.75778 R7 2.59445 0.00043 0.00000 -0.00169 -0.00169 2.59276 R8 2.75087 -0.00032 0.00000 0.00606 0.00606 2.75693 R9 2.60223 -0.00226 0.00000 -0.01286 -0.01286 2.58937 R10 2.56160 0.00026 0.00000 -0.00272 -0.00272 2.55889 R11 2.06088 -0.00001 0.00000 0.00014 0.00014 2.06102 R12 2.05487 0.00001 0.00000 0.00055 0.00055 2.05543 R13 2.04981 0.00002 0.00000 -0.00189 -0.00189 2.04793 R14 2.04948 0.00000 0.00000 -0.00180 -0.00180 2.04768 R15 3.77945 -0.00470 0.00000 0.14425 0.14425 3.92370 R16 2.04690 -0.00001 0.00000 0.00375 0.00375 2.05064 R17 2.04320 -0.00001 0.00000 0.00257 0.00257 2.04576 R18 2.69663 -0.00005 0.00000 0.00199 0.00199 2.69862 R19 2.75676 0.00048 0.00000 -0.00976 -0.00976 2.74699 A1 2.10849 0.00010 0.00000 0.00024 0.00024 2.10873 A2 2.12039 -0.00005 0.00000 0.00076 0.00076 2.12115 A3 2.05431 -0.00005 0.00000 -0.00100 -0.00100 2.05331 A4 2.12184 -0.00067 0.00000 0.00075 0.00075 2.12259 A5 2.11841 0.00035 0.00000 0.00003 0.00003 2.11843 A6 2.04275 0.00032 0.00000 -0.00076 -0.00076 2.04199 A7 2.05068 0.00037 0.00000 0.00030 0.00031 2.05099 A8 2.10280 0.00238 0.00000 -0.00011 -0.00011 2.10269 A9 2.12319 -0.00291 0.00000 -0.00049 -0.00050 2.12269 A10 2.06528 0.00110 0.00000 -0.00319 -0.00319 2.06209 A11 2.10627 -0.00624 0.00000 0.00419 0.00418 2.11045 A12 2.10278 0.00498 0.00000 -0.00026 -0.00027 2.10251 A13 2.12302 -0.00093 0.00000 0.00093 0.00093 2.12395 A14 2.04414 0.00046 0.00000 -0.00226 -0.00226 2.04188 A15 2.11596 0.00047 0.00000 0.00134 0.00134 2.11729 A16 2.09655 0.00000 0.00000 0.00102 0.00102 2.09757 A17 2.05996 0.00000 0.00000 -0.00156 -0.00156 2.05840 A18 2.12668 0.00000 0.00000 0.00054 0.00054 2.12722 A19 2.15694 -0.00054 0.00000 0.00830 0.00721 2.16415 A20 2.12633 0.00136 0.00000 0.00526 0.00491 2.13124 A21 1.69439 -0.01003 0.00000 -0.02426 -0.02407 1.67032 A22 1.98183 -0.00025 0.00000 -0.00260 -0.00285 1.97898 A23 1.48907 0.00017 0.00000 -0.05268 -0.05252 1.43655 A24 1.70056 0.00782 0.00000 0.02394 0.02398 1.72455 A25 2.15077 -0.00002 0.00000 -0.00424 -0.00432 2.14645 A26 2.12769 -0.00001 0.00000 -0.00129 -0.00137 2.12632 A27 1.94967 0.00003 0.00000 -0.00165 -0.00173 1.94794 A28 2.24725 0.00005 0.00000 -0.00072 -0.00072 2.24654 A29 2.14275 -0.01291 0.00000 -0.01387 -0.01387 2.12888 D1 -0.02107 -0.00051 0.00000 0.00075 0.00075 -0.02032 D2 -3.14136 -0.00097 0.00000 -0.00011 -0.00011 -3.14146 D3 3.12165 0.00010 0.00000 0.00061 0.00061 3.12226 D4 0.00136 -0.00037 0.00000 -0.00024 -0.00024 0.00111 D5 0.00463 0.00039 0.00000 0.00050 0.00050 0.00514 D6 -3.13501 0.00049 0.00000 0.00052 0.00052 -3.13449 D7 -3.13804 -0.00019 0.00000 0.00064 0.00063 -3.13741 D8 0.00550 -0.00009 0.00000 0.00066 0.00066 0.00615 D9 0.00997 -0.00028 0.00000 -0.00059 -0.00059 0.00939 D10 3.03118 -0.00201 0.00000 -0.00335 -0.00335 3.02783 D11 3.13115 0.00017 0.00000 0.00024 0.00024 3.13138 D12 -0.13083 -0.00156 0.00000 -0.00252 -0.00252 -0.13336 D13 0.01624 0.00118 0.00000 -0.00080 -0.00079 0.01545 D14 3.01586 0.00032 0.00000 0.00511 0.00511 3.02097 D15 -3.00347 0.00253 0.00000 0.00197 0.00197 -3.00150 D16 -0.00385 0.00168 0.00000 0.00787 0.00787 0.00402 D17 2.77478 0.00077 0.00000 -0.00434 -0.00433 2.77045 D18 0.01286 0.00078 0.00000 0.01986 0.01985 0.03271 D19 -0.49228 -0.00078 0.00000 -0.00716 -0.00714 -0.49943 D20 3.02898 -0.00077 0.00000 0.01704 0.01703 3.04601 D21 -0.03293 -0.00133 0.00000 0.00206 0.00206 -0.03087 D22 3.12126 -0.00088 0.00000 0.00106 0.00105 3.12231 D23 -3.03284 0.00047 0.00000 -0.00421 -0.00420 -3.03703 D24 0.12135 0.00092 0.00000 -0.00521 -0.00520 0.11615 D25 0.45304 0.00050 0.00000 -0.05443 -0.05453 0.39851 D26 -2.90497 0.00387 0.00000 0.01002 0.01006 -2.89490 D27 -1.10149 0.00700 0.00000 0.02421 0.02425 -1.07724 D28 -2.83359 -0.00071 0.00000 -0.04863 -0.04871 -2.88230 D29 0.09159 0.00265 0.00000 0.01583 0.01588 0.10747 D30 1.89507 0.00579 0.00000 0.03001 0.03006 1.92513 D31 0.02281 0.00054 0.00000 -0.00188 -0.00188 0.02092 D32 -3.12081 0.00043 0.00000 -0.00191 -0.00191 -3.12271 D33 -3.13190 0.00007 0.00000 -0.00086 -0.00086 -3.13275 D34 0.00767 -0.00004 0.00000 -0.00088 -0.00088 0.00679 D35 1.00830 -0.00069 0.00000 -0.01340 -0.01267 0.99563 D36 -1.14378 -0.00032 0.00000 -0.01716 -0.01800 -1.16178 D37 -3.11912 0.00017 0.00000 -0.00811 -0.00800 -3.12713 D38 1.78365 0.00000 0.00000 0.02956 0.02956 1.81321 Item Value Threshold Converged? Maximum Force 0.012914 0.000450 NO RMS Force 0.002589 0.000300 NO Maximum Displacement 0.126782 0.001800 NO RMS Displacement 0.028576 0.001200 NO Predicted change in Energy=-1.933083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777030 -0.222461 -0.026794 2 6 0 -1.922280 -0.671641 0.539415 3 6 0 -2.919730 0.247363 1.082921 4 6 0 -2.644064 1.677014 0.983796 5 6 0 -1.406630 2.095950 0.334450 6 6 0 -0.510497 1.196596 -0.136407 7 1 0 -0.025618 -0.909819 -0.415870 8 1 0 -2.131964 -1.736972 0.626643 9 1 0 -1.228437 3.168939 0.254174 10 1 0 0.420974 1.505400 -0.605509 11 6 0 -3.589035 2.602710 1.341085 12 1 0 -4.408848 2.400575 2.020414 13 1 0 -3.501366 3.648674 1.071955 14 6 0 -4.128646 -0.222839 1.530022 15 1 0 -4.753891 0.324531 2.227885 16 1 0 -4.368603 -1.278459 1.523092 17 16 0 -5.494900 0.664325 -0.152671 18 8 0 -6.757911 0.155210 0.277362 19 8 0 -4.990245 2.025530 -0.078294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354235 0.000000 3 C 2.458326 1.461121 0.000000 4 C 2.848703 2.496923 1.459356 0.000000 5 C 2.429387 2.822669 2.503388 1.458903 0.000000 6 C 1.448025 2.437247 2.862203 2.457185 1.354104 7 H 1.090165 2.136966 3.458515 3.937896 3.391875 8 H 2.134612 1.089269 2.183197 3.470606 3.911876 9 H 3.432827 3.913161 3.476046 2.182244 1.090643 10 H 2.180741 3.397234 3.948894 3.456848 2.138320 11 C 4.214268 3.760601 2.462169 1.370234 2.456219 12 H 4.925595 4.220769 2.780771 2.170849 3.456672 13 H 4.859520 4.630576 3.450700 2.151786 2.709757 14 C 3.695539 2.459833 1.372030 2.472203 3.770351 15 H 4.604150 3.444025 2.163572 2.797917 4.234049 16 H 4.051750 2.705614 2.149679 3.464058 4.644652 17 S 4.802138 3.876519 2.886528 3.231774 4.358989 18 O 6.000506 4.912807 3.922887 4.442822 5.692620 19 O 4.775699 4.131429 2.966029 2.598858 3.607993 6 7 8 9 10 6 C 0.000000 7 H 2.179493 0.000000 8 H 3.437618 2.491528 0.000000 9 H 2.134977 4.304880 5.002305 0.000000 10 H 1.087685 2.463471 4.306817 2.495390 0.000000 11 C 3.692903 5.303083 4.633176 2.659777 4.590588 12 H 4.615039 6.008901 4.924032 3.718199 5.569919 13 H 4.051928 5.922356 5.574831 2.462746 4.774124 14 C 4.228804 4.592742 2.663725 4.641461 5.314730 15 H 4.935257 5.556043 3.699766 4.941156 6.016794 16 H 4.874917 4.770428 2.452837 5.590183 5.934718 17 S 5.012768 5.697389 4.205104 4.964003 5.992499 18 O 6.347114 6.851176 5.010163 6.297474 7.357912 19 O 4.556166 5.777348 4.777356 3.945773 5.461666 11 12 13 14 15 11 C 0.000000 12 H 1.083716 0.000000 13 H 1.083585 1.811312 0.000000 14 C 2.882812 2.683524 3.948660 0.000000 15 H 2.708026 2.114724 3.735629 1.085153 0.000000 16 H 3.962869 3.712714 5.023173 1.082572 1.792974 17 S 3.101768 2.986030 3.792127 2.342043 2.516268 18 O 4.142890 3.687545 4.841565 2.936854 2.801662 19 O 2.076334 2.209809 2.484840 2.895548 2.875365 16 17 18 19 16 H 0.000000 17 S 2.801988 0.000000 18 O 3.052219 1.428048 0.000000 19 O 3.723872 1.453646 2.597927 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 2.717783 -1.140274 -0.449501 2 6 0 1.563723 -1.555384 0.124763 3 6 0 0.582760 -0.606128 0.645820 4 6 0 0.884933 0.815598 0.515037 5 6 0 2.130706 1.196904 -0.141511 6 6 0 3.010642 0.270796 -0.590545 7 1 0 3.456842 -1.849965 -0.821781 8 1 0 1.334271 -2.614431 0.235572 9 1 0 2.328806 2.264343 -0.245593 10 1 0 3.948245 0.551721 -1.064928 11 6 0 -0.043205 1.766384 0.849860 12 1 0 -0.867458 1.594754 1.532203 13 1 0 0.064121 2.804229 0.557430 14 6 0 -0.635196 -1.043758 1.101374 15 1 0 -1.251080 -0.469374 1.785720 16 1 0 -0.894620 -2.094658 1.117779 17 16 0 -1.982725 -0.169627 -0.603099 18 8 0 -3.255465 -0.645538 -0.163822 19 8 0 -1.453084 1.183362 -0.558504 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0146964 0.6914925 0.5924152 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4078509126 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: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\exo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.013810 -0.000015 0.005660 Ang= 1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372345084219E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9999 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 0.000103157 0.000148261 -0.000051643 2 6 -0.000158464 0.000041224 0.000122637 3 6 0.000536099 0.000195540 -0.000050734 4 6 0.000658062 -0.000633072 -0.000329581 5 6 -0.000186504 0.000019708 0.000172687 6 6 0.000069831 -0.000193135 -0.000035712 7 1 -0.000002639 -0.000001137 -0.000000961 8 1 0.000003273 0.000002033 -0.000001585 9 1 0.000000842 -0.000002589 -0.000003104 10 1 -0.000006784 0.000000566 -0.000003745 11 6 -0.000814012 0.000131059 -0.000382845 12 1 -0.000074148 0.000018648 0.000099303 13 1 0.000131595 0.000187750 0.000194937 14 6 -0.000418776 0.000003198 -0.000095127 15 1 0.000090465 -0.000022032 0.000207851 16 1 0.000078659 -0.000097512 0.000129663 17 16 -0.000157618 -0.000556192 -0.000241439 18 8 -0.000097323 -0.000011799 0.000025844 19 8 0.000244285 0.000769480 0.000243555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814012 RMS 0.000257234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000877395 RMS 0.000186388 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08607 0.00708 0.00846 0.00909 0.01120 Eigenvalues --- 0.01651 0.01951 0.02275 0.02287 0.02472 Eigenvalues --- 0.02598 0.02784 0.03047 0.03261 0.04349 Eigenvalues --- 0.04958 0.06422 0.07051 0.07883 0.08466 Eigenvalues --- 0.10270 0.10713 0.10942 0.11011 0.11192 Eigenvalues --- 0.11216 0.14192 0.14849 0.15033 0.16484 Eigenvalues --- 0.20011 0.23624 0.25802 0.26251 0.26372 Eigenvalues --- 0.26651 0.27393 0.27501 0.27960 0.28061 Eigenvalues --- 0.29270 0.40555 0.41591 0.42433 0.45494 Eigenvalues --- 0.49606 0.61781 0.63733 0.66878 0.70743 Eigenvalues --- 0.85789 Eigenvectors required to have negative eigenvalues: R15 D19 D17 R19 D25 1 -0.70917 -0.30539 -0.25556 0.21411 0.18617 A28 R7 D27 R9 D28 1 -0.16281 0.15854 0.14202 0.13917 0.13865 RFO step: Lambda0=7.426017198D-07 Lambda=-1.12302579D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00327271 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55913 0.00008 0.00000 0.00009 0.00009 2.55922 R2 2.73637 -0.00015 0.00000 -0.00010 -0.00010 2.73627 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76112 -0.00011 0.00000 -0.00010 -0.00010 2.76102 R5 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R6 2.75778 -0.00014 0.00000 -0.00012 -0.00012 2.75766 R7 2.59276 0.00034 0.00000 -0.00023 -0.00023 2.59253 R8 2.75693 -0.00014 0.00000 -0.00048 -0.00048 2.75644 R9 2.58937 0.00088 0.00000 0.00080 0.00080 2.59017 R10 2.55889 0.00011 0.00000 0.00019 0.00019 2.55908 R11 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.04793 0.00011 0.00000 0.00046 0.00046 2.04839 R14 2.04768 0.00014 0.00000 0.00036 0.00036 2.04804 R15 3.92370 -0.00007 0.00000 -0.00085 -0.00085 3.92285 R16 2.05064 0.00007 0.00000 -0.00014 -0.00014 2.05050 R17 2.04576 0.00008 0.00000 0.00005 0.00005 2.04581 R18 2.69862 0.00010 0.00000 -0.00031 -0.00031 2.69831 R19 2.74699 0.00063 0.00000 0.00083 0.00083 2.74782 A1 2.10873 -0.00003 0.00000 0.00007 0.00007 2.10880 A2 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A3 2.05331 0.00002 0.00000 0.00001 0.00001 2.05332 A4 2.12259 0.00001 0.00000 -0.00014 -0.00014 2.12245 A5 2.11843 -0.00001 0.00000 0.00002 0.00002 2.11845 A6 2.04199 0.00000 0.00000 0.00012 0.00012 2.04211 A7 2.05099 0.00003 0.00000 -0.00003 -0.00003 2.05096 A8 2.10269 -0.00004 0.00000 0.00045 0.00045 2.10314 A9 2.12269 0.00003 0.00000 -0.00028 -0.00028 2.12241 A10 2.06209 0.00000 0.00000 0.00028 0.00028 2.06236 A11 2.11045 0.00015 0.00000 -0.00044 -0.00045 2.11001 A12 2.10251 -0.00014 0.00000 0.00051 0.00051 2.10302 A13 2.12395 0.00003 0.00000 -0.00015 -0.00015 2.12380 A14 2.04188 -0.00001 0.00000 0.00020 0.00020 2.04208 A15 2.11729 -0.00002 0.00000 -0.00004 -0.00004 2.11726 A16 2.09757 -0.00003 0.00000 0.00000 0.00000 2.09757 A17 2.05840 0.00002 0.00000 0.00006 0.00006 2.05845 A18 2.12722 0.00001 0.00000 -0.00006 -0.00006 2.12716 A19 2.16415 0.00001 0.00000 0.00005 0.00005 2.16420 A20 2.13124 -0.00004 0.00000 0.00023 0.00022 2.13146 A21 1.67032 0.00061 0.00000 0.00288 0.00287 1.67319 A22 1.97898 -0.00002 0.00000 -0.00091 -0.00092 1.97806 A23 1.43655 -0.00003 0.00000 -0.00214 -0.00214 1.43441 A24 1.72455 -0.00031 0.00000 0.00341 0.00341 1.72795 A25 2.14645 -0.00008 0.00000 0.00009 0.00009 2.14654 A26 2.12632 -0.00006 0.00000 -0.00007 -0.00007 2.12626 A27 1.94794 0.00003 0.00000 0.00001 0.00001 1.94794 A28 2.24654 -0.00006 0.00000 0.00014 0.00014 2.24668 A29 2.12888 0.00050 0.00000 -0.00092 -0.00092 2.12796 D1 -0.02032 0.00004 0.00000 0.00019 0.00019 -0.02013 D2 -3.14146 0.00007 0.00000 0.00011 0.00011 -3.14135 D3 3.12226 -0.00001 0.00000 0.00008 0.00008 3.12233 D4 0.00111 0.00003 0.00000 0.00000 0.00000 0.00112 D5 0.00514 -0.00003 0.00000 -0.00025 -0.00025 0.00489 D6 -3.13449 -0.00003 0.00000 -0.00026 -0.00026 -3.13475 D7 -3.13741 0.00001 0.00000 -0.00014 -0.00014 -3.13755 D8 0.00615 0.00001 0.00000 -0.00015 -0.00015 0.00600 D9 0.00939 0.00002 0.00000 0.00057 0.00057 0.00996 D10 3.02783 0.00014 0.00000 0.00182 0.00182 3.02965 D11 3.13138 -0.00001 0.00000 0.00064 0.00064 3.13202 D12 -0.13336 0.00011 0.00000 0.00189 0.00189 -0.13146 D13 0.01545 -0.00009 0.00000 -0.00123 -0.00123 0.01422 D14 3.02097 0.00001 0.00000 0.00168 0.00168 3.02265 D15 -3.00150 -0.00020 0.00000 -0.00255 -0.00255 -3.00405 D16 0.00402 -0.00010 0.00000 0.00036 0.00036 0.00438 D17 2.77045 -0.00025 0.00000 0.00123 0.00123 2.77169 D18 0.03271 0.00008 0.00000 0.00112 0.00112 0.03383 D19 -0.49943 -0.00013 0.00000 0.00256 0.00256 -0.49687 D20 3.04601 0.00020 0.00000 0.00244 0.00244 3.04845 D21 -0.03087 0.00010 0.00000 0.00122 0.00123 -0.02964 D22 3.12231 0.00006 0.00000 0.00079 0.00079 3.12310 D23 -3.03703 -0.00002 0.00000 -0.00160 -0.00160 -3.03863 D24 0.11615 -0.00006 0.00000 -0.00204 -0.00204 0.11411 D25 0.39851 -0.00001 0.00000 -0.00361 -0.00361 0.39490 D26 -2.89490 -0.00042 0.00000 -0.00907 -0.00907 -2.90397 D27 -1.07724 -0.00039 0.00000 -0.00295 -0.00295 -1.08019 D28 -2.88230 0.00010 0.00000 -0.00065 -0.00065 -2.88295 D29 0.10747 -0.00030 0.00000 -0.00611 -0.00611 0.10136 D30 1.92513 -0.00028 0.00000 0.00001 0.00001 1.92514 D31 0.02092 -0.00004 0.00000 -0.00048 -0.00048 0.02044 D32 -3.12271 -0.00004 0.00000 -0.00047 -0.00047 -3.12318 D33 -3.13275 0.00000 0.00000 -0.00002 -0.00002 -3.13278 D34 0.00679 0.00000 0.00000 -0.00001 -0.00001 0.00678 D35 0.99563 -0.00008 0.00000 -0.00491 -0.00492 0.99071 D36 -1.16178 -0.00003 0.00000 -0.00463 -0.00463 -1.16640 D37 -3.12713 -0.00003 0.00000 -0.00318 -0.00318 -3.13030 D38 1.81321 0.00002 0.00000 0.00520 0.00520 1.81841 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.013575 0.001800 NO RMS Displacement 0.003276 0.001200 NO Predicted change in Energy=-5.243846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776499 -0.222888 -0.026754 2 6 0 -1.921457 -0.672322 0.539956 3 6 0 -2.919195 0.246638 1.082871 4 6 0 -2.644485 1.676281 0.981921 5 6 0 -1.407207 2.095489 0.333031 6 6 0 -0.510594 1.196162 -0.137253 7 1 0 -0.024840 -0.910167 -0.415481 8 1 0 -2.130577 -1.737683 0.627924 9 1 0 -1.229438 3.168489 0.252081 10 1 0 0.420732 1.505130 -0.606489 11 6 0 -3.589838 2.601642 1.340701 12 1 0 -4.410052 2.398315 2.019580 13 1 0 -3.499797 3.649185 1.077798 14 6 0 -4.127071 -0.223387 1.532591 15 1 0 -4.752302 0.325468 2.229180 16 1 0 -4.365846 -1.279320 1.529226 17 16 0 -5.496649 0.668124 -0.156460 18 8 0 -6.759005 0.155001 0.270178 19 8 0 -4.994604 2.030470 -0.076932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354281 0.000000 3 C 2.458225 1.461070 0.000000 4 C 2.848445 2.496806 1.459293 0.000000 5 C 2.429426 2.822773 2.503321 1.458647 0.000000 6 C 1.447971 2.437289 2.862107 2.456940 1.354205 7 H 1.090161 2.136957 3.458403 3.937637 3.391928 8 H 2.134650 1.089249 2.183215 3.470528 3.911960 9 H 3.432833 3.913258 3.476018 2.182134 1.090635 10 H 2.180712 3.397276 3.948779 3.456573 2.138360 11 C 4.214591 3.760788 2.462169 1.370659 2.456719 12 H 4.925535 4.220332 2.780250 2.171473 3.457344 13 H 4.861001 4.632046 3.451731 2.152463 2.710642 14 C 3.695658 2.460000 1.371910 2.471849 3.770118 15 H 4.604014 3.444234 2.163451 2.797006 4.232968 16 H 4.052225 2.705945 2.149553 3.463842 4.644756 17 S 4.805261 3.881210 2.890823 3.232202 4.358957 18 O 6.001778 4.915192 3.925940 4.444114 5.693082 19 O 4.782525 4.138824 2.972292 2.601861 3.611331 6 7 8 9 10 6 C 0.000000 7 H 2.179447 0.000000 8 H 3.437628 2.491507 0.000000 9 H 2.135039 4.304896 5.002382 0.000000 10 H 1.087664 2.463468 4.306830 2.495389 0.000000 11 C 3.693435 5.303413 4.633274 2.660432 4.591140 12 H 4.615503 6.008798 4.923331 3.719345 5.570503 13 H 4.053270 5.923925 5.576333 2.463211 4.775389 14 C 4.228759 4.592924 2.664114 4.641208 5.314692 15 H 4.934592 5.556071 3.700548 4.939865 6.016054 16 H 4.875257 4.771005 2.453338 5.590274 5.935130 17 S 5.013974 5.700771 4.211129 4.962642 5.993205 18 O 6.347649 6.852276 5.013240 6.297424 7.357990 19 O 4.561365 5.784506 4.785232 3.947127 5.466469 11 12 13 14 15 11 C 0.000000 12 H 1.083960 0.000000 13 H 1.083777 1.811131 0.000000 14 C 2.882053 2.681521 3.949319 0.000000 15 H 2.705861 2.111341 3.733837 1.085078 0.000000 16 H 3.962271 3.710444 5.024339 1.082598 1.792939 17 S 3.100953 2.984862 3.794408 2.350197 2.522448 18 O 4.144356 3.689233 4.846030 2.943457 2.809555 19 O 2.075882 2.207345 2.487587 2.902248 2.878175 16 17 18 19 16 H 0.000000 17 S 2.812968 0.000000 18 O 3.060994 1.427886 0.000000 19 O 3.732263 1.454084 2.598265 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 2.719852 -1.137857 -0.451749 2 6 0 1.567083 -1.555081 0.123687 3 6 0 0.585201 -0.607496 0.645909 4 6 0 0.884647 0.814670 0.514330 5 6 0 2.129229 1.198309 -0.142546 6 6 0 3.010314 0.273666 -0.592652 7 1 0 3.459645 -1.846264 -0.824999 8 1 0 1.339525 -2.614519 0.234473 9 1 0 2.325570 2.266076 -0.246504 10 1 0 3.947018 0.556278 -1.067762 11 6 0 -0.044680 1.763771 0.852360 12 1 0 -0.868535 1.589364 1.534866 13 1 0 0.063571 2.803679 0.566977 14 6 0 -0.630791 -1.046743 1.104779 15 1 0 -1.246682 -0.472244 1.788901 16 1 0 -0.887803 -2.098215 1.124029 17 16 0 -1.984124 -0.168356 -0.604125 18 8 0 -3.255325 -0.650240 -0.167440 19 8 0 -1.458607 1.186503 -0.553648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117840 0.6907862 0.5919440 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3184423510 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: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\exo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000722 -0.000211 -0.000447 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372757190422E-02 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9999 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 0.000000264 0.000000384 0.000001197 2 6 0.000001026 -0.000003144 -0.000004487 3 6 -0.000045225 0.000002816 -0.000017805 4 6 0.000018557 0.000021881 0.000023326 5 6 -0.000001793 -0.000006261 0.000001418 6 6 -0.000001330 -0.000001635 -0.000000350 7 1 -0.000000355 0.000000001 0.000000084 8 1 -0.000000606 -0.000000026 -0.000000358 9 1 0.000000557 -0.000000332 0.000000036 10 1 0.000000132 0.000000324 0.000000415 11 6 -0.000065936 -0.000000322 -0.000041819 12 1 0.000016883 0.000000653 0.000005859 13 1 0.000029086 -0.000001963 -0.000007648 14 6 -0.000016468 0.000036606 -0.000018913 15 1 -0.000008409 -0.000008980 -0.000033297 16 1 -0.000020479 0.000028166 -0.000032149 17 16 0.000064717 -0.000042224 0.000070969 18 8 0.000020643 0.000000991 0.000000922 19 8 0.000008735 -0.000026935 0.000052601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070969 RMS 0.000023555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335034 RMS 0.000077560 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08072 0.00390 0.00731 0.00898 0.01116 Eigenvalues --- 0.01656 0.01690 0.02194 0.02281 0.02386 Eigenvalues --- 0.02639 0.02768 0.03046 0.03255 0.04353 Eigenvalues --- 0.04960 0.06458 0.07053 0.07886 0.08481 Eigenvalues --- 0.10278 0.10720 0.10945 0.11123 0.11210 Eigenvalues --- 0.11332 0.14195 0.14849 0.15032 0.16483 Eigenvalues --- 0.20055 0.23711 0.25813 0.26251 0.26372 Eigenvalues --- 0.26650 0.27396 0.27501 0.27967 0.28061 Eigenvalues --- 0.29227 0.40556 0.41599 0.42469 0.45492 Eigenvalues --- 0.49666 0.61944 0.63733 0.66900 0.70763 Eigenvalues --- 0.86721 Eigenvectors required to have negative eigenvalues: R15 D19 D17 R19 A28 1 0.72646 0.29474 0.25117 -0.21651 0.16461 D25 R7 R9 R6 A24 1 -0.16051 -0.15669 -0.13972 0.13675 -0.13436 RFO step: Lambda0=7.684003933D-07 Lambda=-1.52800696D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191950 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R2 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75766 -0.00006 0.00000 0.00017 0.00017 2.75783 R7 2.59253 -0.00001 0.00000 -0.00010 -0.00010 2.59244 R8 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75657 R9 2.59017 -0.00008 0.00000 -0.00028 -0.00028 2.58989 R10 2.55908 0.00001 0.00000 -0.00006 -0.00006 2.55901 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.04839 -0.00001 0.00000 -0.00009 -0.00009 2.04830 R14 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R15 3.92285 -0.00013 0.00000 0.00378 0.00378 3.92663 R16 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05051 R17 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04581 R18 2.69831 -0.00002 0.00000 -0.00004 -0.00004 2.69827 R19 2.74782 0.00001 0.00000 -0.00028 -0.00028 2.74754 A1 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A2 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A5 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A6 2.04211 0.00001 0.00000 -0.00001 -0.00001 2.04210 A7 2.05096 0.00001 0.00000 0.00005 0.00005 2.05101 A8 2.10314 0.00007 0.00000 -0.00009 -0.00009 2.10304 A9 2.12241 -0.00008 0.00000 0.00005 0.00005 2.12246 A10 2.06236 0.00003 0.00000 -0.00014 -0.00014 2.06223 A11 2.11001 -0.00020 0.00000 0.00022 0.00022 2.11023 A12 2.10302 0.00016 0.00000 -0.00001 -0.00001 2.10301 A13 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A14 2.04208 0.00001 0.00000 -0.00004 -0.00004 2.04203 A15 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A16 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A17 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.16420 -0.00003 0.00000 0.00043 0.00043 2.16463 A20 2.13146 0.00003 0.00000 -0.00042 -0.00042 2.13105 A21 1.67319 -0.00031 0.00000 -0.00015 -0.00015 1.67305 A22 1.97806 0.00001 0.00000 0.00004 0.00004 1.97810 A23 1.43441 0.00001 0.00000 -0.00262 -0.00262 1.43179 A24 1.72795 0.00025 0.00000 0.00249 0.00249 1.73044 A25 2.14654 0.00002 0.00000 0.00011 0.00011 2.14665 A26 2.12626 0.00001 0.00000 0.00015 0.00015 2.12641 A27 1.94794 -0.00001 0.00000 -0.00003 -0.00003 1.94791 A28 2.24668 0.00001 0.00000 0.00041 0.00041 2.24709 A29 2.12796 -0.00034 0.00000 0.00034 0.00034 2.12831 D1 -0.02013 -0.00002 0.00000 -0.00018 -0.00018 -0.02031 D2 -3.14135 -0.00003 0.00000 -0.00029 -0.00029 3.14154 D3 3.12233 0.00000 0.00000 -0.00004 -0.00004 3.12229 D4 0.00112 -0.00001 0.00000 -0.00016 -0.00016 0.00095 D5 0.00489 0.00001 0.00000 -0.00005 -0.00005 0.00484 D6 -3.13475 0.00002 0.00000 0.00002 0.00002 -3.13473 D7 -3.13755 -0.00001 0.00000 -0.00017 -0.00017 -3.13772 D8 0.00600 0.00000 0.00000 -0.00011 -0.00011 0.00589 D9 0.00996 -0.00001 0.00000 0.00033 0.00033 0.01029 D10 3.02965 -0.00006 0.00000 0.00040 0.00040 3.03006 D11 3.13202 0.00001 0.00000 0.00044 0.00044 3.13247 D12 -0.13146 -0.00005 0.00000 0.00052 0.00052 -0.13095 D13 0.01422 0.00003 0.00000 -0.00027 -0.00027 0.01394 D14 3.02265 0.00000 0.00000 0.00034 0.00034 3.02299 D15 -3.00405 0.00008 0.00000 -0.00033 -0.00033 -3.00438 D16 0.00438 0.00005 0.00000 0.00028 0.00028 0.00466 D17 2.77169 0.00005 0.00000 0.00073 0.00073 2.77242 D18 0.03383 -0.00001 0.00000 0.00005 0.00005 0.03388 D19 -0.49687 0.00000 0.00000 0.00081 0.00081 -0.49607 D20 3.04845 -0.00006 0.00000 0.00012 0.00012 3.04858 D21 -0.02964 -0.00004 0.00000 0.00006 0.00006 -0.02958 D22 3.12310 -0.00003 0.00000 0.00000 0.00000 3.12310 D23 -3.03863 0.00002 0.00000 -0.00057 -0.00057 -3.03920 D24 0.11411 0.00003 0.00000 -0.00063 -0.00063 0.11348 D25 0.39490 0.00003 0.00000 -0.00159 -0.00159 0.39331 D26 -2.90397 0.00012 0.00000 -0.00115 -0.00115 -2.90513 D27 -1.08019 0.00022 0.00000 0.00166 0.00166 -1.07854 D28 -2.88295 -0.00001 0.00000 -0.00097 -0.00097 -2.88391 D29 0.10136 0.00007 0.00000 -0.00053 -0.00053 0.10083 D30 1.92514 0.00018 0.00000 0.00227 0.00227 1.92742 D31 0.02044 0.00002 0.00000 0.00010 0.00010 0.02055 D32 -3.12318 0.00001 0.00000 0.00004 0.00004 -3.12315 D33 -3.13278 0.00000 0.00000 0.00017 0.00017 -3.13261 D34 0.00678 0.00000 0.00000 0.00010 0.00010 0.00688 D35 0.99071 -0.00003 0.00000 -0.00452 -0.00452 0.98619 D36 -1.16640 -0.00003 0.00000 -0.00488 -0.00488 -1.17129 D37 -3.13030 -0.00002 0.00000 -0.00442 -0.00442 -3.13472 D38 1.81841 -0.00002 0.00000 0.00511 0.00511 1.82352 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.011003 0.001800 NO RMS Displacement 0.001918 0.001200 NO Predicted change in Energy=-3.798581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777104 -0.222993 -0.027029 2 6 0 -1.922290 -0.671987 0.539515 3 6 0 -2.919552 0.247335 1.082760 4 6 0 -2.644316 1.676977 0.981955 5 6 0 -1.406745 2.095639 0.333116 6 6 0 -0.510537 1.195988 -0.137225 7 1 0 -0.025787 -0.910532 -0.415962 8 1 0 -2.132049 -1.737267 0.627021 9 1 0 -1.228501 3.168571 0.252230 10 1 0 0.420966 1.504597 -0.606365 11 6 0 -3.588813 2.602757 1.341330 12 1 0 -4.409706 2.399877 2.019449 13 1 0 -3.497373 3.650380 1.079210 14 6 0 -4.127416 -0.222359 1.532702 15 1 0 -4.752704 0.326825 2.228992 16 1 0 -4.366635 -1.278188 1.529381 17 16 0 -5.495601 0.666204 -0.156076 18 8 0 -6.757364 0.149178 0.267521 19 8 0 -4.997194 2.029625 -0.074857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458236 1.461096 0.000000 4 C 2.848582 2.496940 1.459381 0.000000 5 C 2.429446 2.822790 2.503353 1.458716 0.000000 6 C 1.448001 2.437284 2.862107 2.457017 1.354172 7 H 1.090163 2.136952 3.458424 3.937775 3.391935 8 H 2.134638 1.089256 2.183233 3.470657 3.911984 9 H 3.432849 3.913280 3.476068 2.182174 1.090640 10 H 2.180727 3.397265 3.948786 3.456650 2.138337 11 C 4.214615 3.760872 2.462272 1.370509 2.456642 12 H 4.925781 4.220639 2.780536 2.171539 3.457464 13 H 4.860725 4.631956 3.451754 2.152088 2.710092 14 C 3.695585 2.459912 1.371859 2.471919 3.770169 15 H 4.604055 3.444300 2.163473 2.797018 4.233024 16 H 4.052232 2.705945 2.149591 3.463966 4.644858 17 S 4.803284 3.878551 2.888978 3.232121 4.359053 18 O 5.999065 4.911847 3.924672 4.445419 5.694044 19 O 4.783904 4.138986 2.972075 2.603315 3.614156 6 7 8 9 10 6 C 0.000000 7 H 2.179472 0.000000 8 H 3.437638 2.491514 0.000000 9 H 2.135002 4.304890 5.002411 0.000000 10 H 1.087672 2.463471 4.306833 2.495343 0.000000 11 C 3.693361 5.303436 4.633380 2.660330 4.591057 12 H 4.615638 6.009058 4.923672 3.719411 5.570622 13 H 4.052770 5.923628 5.576319 2.462481 4.774822 14 C 4.228732 4.592846 2.663962 4.641306 5.314674 15 H 4.934614 5.556130 3.700625 4.939951 6.016084 16 H 4.875307 4.771006 2.453240 5.590408 5.935186 17 S 5.013172 5.698465 4.207541 4.963537 5.992615 18 O 6.346849 6.848669 5.008139 6.299626 7.357260 19 O 4.563873 5.785824 4.784472 3.950598 5.469426 11 12 13 14 15 11 C 0.000000 12 H 1.083914 0.000000 13 H 1.083782 1.811122 0.000000 14 C 2.882360 2.681927 3.949775 0.000000 15 H 2.706003 2.111658 3.734150 1.085085 0.000000 16 H 3.962588 3.710820 5.024844 1.082595 1.792923 17 S 3.102951 2.986252 3.797915 2.348073 2.521037 18 O 4.148835 3.694103 4.852298 2.941998 2.810265 19 O 2.077884 2.206433 2.491622 2.900378 2.875244 16 17 18 19 16 H 0.000000 17 S 2.809980 0.000000 18 O 3.057000 1.427864 0.000000 19 O 3.729988 1.453934 2.598366 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 2.718065 -1.140574 -0.450523 2 6 0 1.564720 -1.555395 0.125442 3 6 0 0.584256 -0.605730 0.646620 4 6 0 0.885570 0.815943 0.513023 5 6 0 2.130754 1.196859 -0.144450 6 6 0 3.010520 0.270384 -0.593269 7 1 0 3.456814 -1.850504 -0.822954 8 1 0 1.335527 -2.614366 0.237376 9 1 0 2.328575 2.264206 -0.249965 10 1 0 3.947629 0.551030 -1.068763 11 6 0 -0.041969 1.766853 0.850269 12 1 0 -0.866614 1.594700 1.532321 13 1 0 0.068651 2.806299 0.564091 14 6 0 -0.632103 -1.042794 1.106448 15 1 0 -1.247453 -0.466357 1.789438 16 1 0 -0.890554 -2.093878 1.127342 17 16 0 -1.983379 -0.168666 -0.603347 18 8 0 -3.254485 -0.652666 -0.168801 19 8 0 -1.460190 1.186948 -0.553286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109212 0.6910032 0.5919935 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3184757712 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: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\exo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000768 -0.000014 0.000250 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372755224606E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9999 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 -0.000001615 0.000000110 -0.000005577 2 6 -0.000002377 0.000001103 0.000001191 3 6 0.000016160 0.000001562 -0.000011873 4 6 0.000017130 -0.000011129 0.000036786 5 6 -0.000001250 0.000001709 -0.000006456 6 6 0.000000261 0.000000567 -0.000000456 7 1 0.000000649 0.000000122 0.000000814 8 1 0.000003214 -0.000000297 0.000006572 9 1 0.000001146 0.000000150 0.000003561 10 1 0.000000302 -0.000000315 0.000000114 11 6 0.000010404 0.000015732 0.000031577 12 1 0.000010666 -0.000008532 0.000011771 13 1 -0.000031668 -0.000003751 -0.000033761 14 6 -0.000002150 -0.000013127 0.000005250 15 1 0.000010037 -0.000000495 0.000024330 16 1 0.000005768 -0.000012442 0.000003523 17 16 -0.000055627 0.000024064 -0.000056251 18 8 -0.000005075 -0.000003593 0.000014780 19 8 0.000024024 0.000008561 -0.000025897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056251 RMS 0.000016586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000181726 RMS 0.000037870 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08936 0.00611 0.00749 0.00895 0.01117 Eigenvalues --- 0.01639 0.01937 0.02253 0.02277 0.02422 Eigenvalues --- 0.02561 0.02781 0.03044 0.03265 0.04348 Eigenvalues --- 0.04960 0.06458 0.07059 0.07902 0.08483 Eigenvalues --- 0.10280 0.10721 0.10945 0.11128 0.11210 Eigenvalues --- 0.11353 0.14195 0.14849 0.15033 0.16484 Eigenvalues --- 0.20064 0.23857 0.25836 0.26251 0.26375 Eigenvalues --- 0.26661 0.27400 0.27501 0.27969 0.28061 Eigenvalues --- 0.29314 0.40560 0.41600 0.42507 0.45496 Eigenvalues --- 0.49678 0.62023 0.63733 0.66902 0.70772 Eigenvalues --- 0.87017 Eigenvectors required to have negative eigenvalues: R15 D19 D17 R19 D25 1 -0.73670 -0.28092 -0.23727 0.21476 0.17217 A28 R7 R9 D28 R6 1 -0.15931 0.15500 0.13894 0.13874 -0.13592 RFO step: Lambda0=1.356278884D-07 Lambda=-6.08813273D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096894 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R2 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00001 0.00001 2.76108 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 0.00003 0.00000 0.00000 0.00000 2.75783 R7 2.59244 0.00001 0.00000 0.00000 0.00000 2.59243 R8 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R9 2.58989 0.00004 0.00000 0.00006 0.00006 2.58995 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R14 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R15 3.92663 0.00006 0.00000 -0.00090 -0.00090 3.92573 R16 2.05051 0.00001 0.00000 -0.00002 -0.00002 2.05050 R17 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R18 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 R19 2.74754 0.00000 0.00000 0.00002 0.00002 2.74755 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A6 2.04210 0.00000 0.00000 -0.00002 -0.00002 2.04208 A7 2.05101 0.00000 0.00000 -0.00004 -0.00004 2.05098 A8 2.10304 -0.00003 0.00000 -0.00002 -0.00002 2.10302 A9 2.12246 0.00004 0.00000 0.00005 0.00005 2.12252 A10 2.06223 -0.00002 0.00000 0.00002 0.00002 2.06225 A11 2.11023 0.00009 0.00000 -0.00008 -0.00008 2.11015 A12 2.10301 -0.00007 0.00000 -0.00002 -0.00002 2.10299 A13 2.12386 0.00001 0.00000 0.00000 0.00000 2.12386 A14 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.16463 0.00000 0.00000 -0.00025 -0.00025 2.16438 A20 2.13105 -0.00001 0.00000 0.00016 0.00016 2.13121 A21 1.67305 0.00015 0.00000 -0.00002 -0.00002 1.67302 A22 1.97810 0.00000 0.00000 0.00013 0.00013 1.97823 A23 1.43179 0.00000 0.00000 0.00122 0.00122 1.43301 A24 1.73044 -0.00014 0.00000 -0.00153 -0.00153 1.72892 A25 2.14665 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A26 2.12641 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A27 1.94791 0.00001 0.00000 0.00005 0.00005 1.94796 A28 2.24709 -0.00001 0.00000 -0.00017 -0.00017 2.24692 A29 2.12831 0.00018 0.00000 -0.00005 -0.00005 2.12826 D1 -0.02031 0.00001 0.00000 0.00017 0.00017 -0.02013 D2 3.14154 0.00002 0.00000 0.00030 0.00030 -3.14134 D3 3.12229 0.00000 0.00000 0.00005 0.00005 3.12233 D4 0.00095 0.00001 0.00000 0.00017 0.00017 0.00113 D5 0.00484 0.00000 0.00000 0.00002 0.00002 0.00486 D6 -3.13473 -0.00001 0.00000 -0.00006 -0.00006 -3.13479 D7 -3.13772 0.00000 0.00000 0.00014 0.00014 -3.13758 D8 0.00589 0.00000 0.00000 0.00006 0.00006 0.00596 D9 0.01029 0.00000 0.00000 -0.00026 -0.00026 0.01002 D10 3.03006 0.00002 0.00000 -0.00029 -0.00029 3.02977 D11 3.13247 -0.00001 0.00000 -0.00039 -0.00039 3.13208 D12 -0.13095 0.00002 0.00000 -0.00041 -0.00041 -0.13136 D13 0.01394 -0.00001 0.00000 0.00017 0.00017 0.01412 D14 3.02299 -0.00001 0.00000 -0.00048 -0.00048 3.02251 D15 -3.00438 -0.00003 0.00000 0.00020 0.00020 -3.00418 D16 0.00466 -0.00003 0.00000 -0.00045 -0.00045 0.00421 D17 2.77242 -0.00003 0.00000 -0.00033 -0.00033 2.77209 D18 0.03388 0.00000 0.00000 -0.00026 -0.00026 0.03361 D19 -0.49607 -0.00001 0.00000 -0.00036 -0.00036 -0.49642 D20 3.04858 0.00002 0.00000 -0.00029 -0.00029 3.04828 D21 -0.02958 0.00001 0.00000 0.00001 0.00001 -0.02957 D22 3.12310 0.00001 0.00000 0.00008 0.00008 3.12318 D23 -3.03920 0.00000 0.00000 0.00066 0.00066 -3.03854 D24 0.11348 0.00000 0.00000 0.00074 0.00074 0.11422 D25 0.39331 0.00001 0.00000 0.00106 0.00106 0.39438 D26 -2.90513 -0.00002 0.00000 0.00144 0.00144 -2.90369 D27 -1.07854 -0.00010 0.00000 -0.00038 -0.00038 -1.07892 D28 -2.88391 0.00001 0.00000 0.00040 0.00040 -2.88352 D29 0.10083 -0.00002 0.00000 0.00077 0.00077 0.10160 D30 1.92742 -0.00009 0.00000 -0.00105 -0.00105 1.92637 D31 0.02055 -0.00001 0.00000 -0.00011 -0.00011 0.02044 D32 -3.12315 0.00000 0.00000 -0.00003 -0.00003 -3.12318 D33 -3.13261 0.00000 0.00000 -0.00019 -0.00019 -3.13280 D34 0.00688 0.00000 0.00000 -0.00011 -0.00011 0.00677 D35 0.98619 0.00002 0.00000 0.00243 0.00243 0.98862 D36 -1.17129 0.00003 0.00000 0.00264 0.00264 -1.16865 D37 -3.13472 0.00001 0.00000 0.00224 0.00224 -3.13248 D38 1.82352 -0.00003 0.00000 -0.00325 -0.00325 1.82027 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004975 0.001800 NO RMS Displacement 0.000969 0.001200 YES Predicted change in Energy=-2.365932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776892 -0.222912 -0.026998 2 6 0 -1.921961 -0.672075 0.539646 3 6 0 -2.919400 0.247084 1.082861 4 6 0 -2.644276 1.676755 0.982199 5 6 0 -1.406784 2.095612 0.333351 6 6 0 -0.510512 1.196105 -0.137153 7 1 0 -0.025478 -0.910337 -0.415939 8 1 0 -2.131448 -1.737390 0.627369 9 1 0 -1.228620 3.168571 0.252664 10 1 0 0.420926 1.504855 -0.606325 11 6 0 -3.589186 2.602372 1.341036 12 1 0 -4.409811 2.399341 2.019435 13 1 0 -3.498594 3.649822 1.077937 14 6 0 -4.127264 -0.222818 1.532582 15 1 0 -4.752555 0.326090 2.229076 16 1 0 -4.366396 -1.278665 1.528864 17 16 0 -5.496317 0.666811 -0.156247 18 8 0 -6.758195 0.151811 0.269505 19 8 0 -4.995960 2.029597 -0.076194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822775 2.503363 1.458709 0.000000 6 C 1.447999 2.437282 2.862135 2.457015 1.354175 7 H 1.090162 2.136951 3.458441 3.937758 3.391927 8 H 2.134634 1.089255 2.183227 3.470632 3.911967 9 H 3.432844 3.913265 3.476068 2.182158 1.090639 10 H 2.180726 3.397263 3.948812 3.456649 2.138342 11 C 4.214587 3.760834 2.462245 1.370542 2.456647 12 H 4.925667 4.220518 2.780414 2.171429 3.457355 13 H 4.860721 4.631882 3.451683 2.152213 2.710286 14 C 3.695576 2.459902 1.371857 2.471954 3.770184 15 H 4.604038 3.444237 2.163447 2.797113 4.233103 16 H 4.052143 2.705877 2.149564 3.463965 4.644815 17 S 4.804298 3.879808 2.889993 3.232674 4.359525 18 O 6.000360 4.913342 3.925171 4.444965 5.693860 19 O 4.782964 4.138570 2.972013 2.602904 3.613070 6 7 8 9 10 6 C 0.000000 7 H 2.179467 0.000000 8 H 3.437633 2.491510 0.000000 9 H 2.135008 4.304889 5.002395 0.000000 10 H 1.087670 2.463469 4.306828 2.495359 0.000000 11 C 3.693354 5.303405 4.633342 2.660339 4.591052 12 H 4.615537 6.008943 4.923549 3.719297 5.570524 13 H 4.052877 5.923619 5.576213 2.462815 4.774962 14 C 4.228742 4.592828 2.663948 4.641319 5.314679 15 H 4.934662 5.556088 3.700488 4.940042 6.016136 16 H 4.875238 4.770901 2.453185 5.590369 5.935105 17 S 5.013858 5.699554 4.209107 4.963793 5.993217 18 O 6.347399 6.850363 5.010383 6.298993 7.357825 19 O 4.562639 5.784837 4.784415 3.949463 5.468002 11 12 13 14 15 11 C 0.000000 12 H 1.083915 0.000000 13 H 1.083780 1.811198 0.000000 14 C 2.882346 2.681898 3.949591 0.000000 15 H 2.706197 2.111822 3.734265 1.085077 0.000000 16 H 3.962548 3.710832 5.024580 1.082595 1.792945 17 S 3.102483 2.985925 3.796374 2.349019 2.521713 18 O 4.146812 3.691687 4.849189 2.942364 2.809427 19 O 2.077409 2.207248 2.489830 2.901063 2.876709 16 17 18 19 16 H 0.000000 17 S 2.810907 0.000000 18 O 3.058259 1.427875 0.000000 19 O 3.730571 1.453943 2.598280 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 2.718745 -1.139533 -0.451115 2 6 0 1.565622 -1.555282 0.124626 3 6 0 0.584630 -0.606441 0.646332 4 6 0 0.885360 0.815453 0.513802 5 6 0 2.130377 1.197406 -0.143372 6 6 0 3.010546 0.271654 -0.592902 7 1 0 3.457853 -1.848865 -0.823970 8 1 0 1.337051 -2.614436 0.236088 9 1 0 2.327763 2.264920 -0.247995 10 1 0 3.947523 0.553062 -1.068200 11 6 0 -0.042934 1.765667 0.851072 12 1 0 -0.867293 1.592650 1.533252 13 1 0 0.066500 2.805153 0.564590 14 6 0 -0.631611 -1.044421 1.105598 15 1 0 -1.247199 -0.468901 1.789131 16 1 0 -0.889622 -2.095634 1.125407 17 16 0 -1.983936 -0.168576 -0.603788 18 8 0 -3.254982 -0.651206 -0.167513 19 8 0 -1.459269 1.186487 -0.553981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113744 0.6908587 0.5919452 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3165879055 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: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\exo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000300 0.000002 -0.000077 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778323953E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9999 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 0.000001336 0.000001956 -0.000000589 2 6 -0.000001760 0.000000311 0.000001146 3 6 0.000003490 0.000002952 -0.000003059 4 6 0.000009419 -0.000009288 -0.000000248 5 6 -0.000002993 0.000000889 0.000002782 6 6 0.000000742 -0.000002844 -0.000000661 7 1 -0.000000042 0.000000006 -0.000000001 8 1 0.000000003 0.000000044 -0.000000105 9 1 0.000000082 -0.000000065 0.000000023 10 1 -0.000000084 0.000000006 -0.000000007 11 6 -0.000018053 0.000000812 -0.000014112 12 1 0.000001411 -0.000000249 0.000003373 13 1 0.000002499 0.000001669 0.000002768 14 6 -0.000006565 0.000003361 -0.000001231 15 1 0.000000466 -0.000000795 -0.000001021 16 1 -0.000000310 0.000001072 -0.000000858 17 16 0.000001954 -0.000012112 0.000004092 18 8 0.000000608 -0.000000137 0.000000620 19 8 0.000007797 0.000012414 0.000007087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018053 RMS 0.000004759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024209 RMS 0.000005021 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08602 0.00554 0.00739 0.00884 0.01114 Eigenvalues --- 0.01655 0.01878 0.02241 0.02280 0.02427 Eigenvalues --- 0.02590 0.02776 0.03045 0.03253 0.04328 Eigenvalues --- 0.04960 0.06452 0.07049 0.07899 0.08485 Eigenvalues --- 0.10282 0.10721 0.10945 0.11136 0.11211 Eigenvalues --- 0.11419 0.14195 0.14849 0.15033 0.16483 Eigenvalues --- 0.20073 0.23870 0.25838 0.26252 0.26375 Eigenvalues --- 0.26661 0.27399 0.27501 0.27972 0.28061 Eigenvalues --- 0.29300 0.40560 0.41602 0.42512 0.45495 Eigenvalues --- 0.49691 0.62058 0.63733 0.66906 0.70775 Eigenvalues --- 0.87228 Eigenvectors required to have negative eigenvalues: R15 D19 D17 R19 A28 1 -0.72552 -0.28857 -0.24545 0.21524 -0.16514 D25 R7 R9 R6 D28 1 0.16378 0.15503 0.13803 -0.13512 0.13005 RFO step: Lambda0=8.350527103D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008099 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75784 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59241 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00001 -0.00001 2.58994 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R14 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R15 3.92573 -0.00002 0.00000 0.00020 0.00020 3.92593 R16 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R17 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R18 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R19 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74754 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A20 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A21 1.67302 -0.00001 0.00000 0.00005 0.00005 1.67307 A22 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A23 1.43301 0.00000 0.00000 -0.00010 -0.00010 1.43291 A24 1.72892 0.00001 0.00000 0.00007 0.00007 1.72899 A25 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A26 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A27 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A28 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 A29 2.12826 -0.00002 0.00000 0.00000 0.00000 2.12826 D1 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D2 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D3 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00486 0.00000 0.00000 -0.00001 -0.00001 0.00485 D6 -3.13479 0.00000 0.00000 -0.00001 -0.00001 -3.13480 D7 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D8 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01002 0.00000 0.00000 0.00001 0.00001 0.01004 D10 3.02977 0.00000 0.00000 0.00005 0.00005 3.02981 D11 3.13208 0.00000 0.00000 0.00002 0.00002 3.13210 D12 -0.13136 0.00000 0.00000 0.00005 0.00005 -0.13131 D13 0.01412 0.00000 0.00000 -0.00003 -0.00003 0.01409 D14 3.02251 0.00000 0.00000 -0.00001 -0.00001 3.02250 D15 -3.00418 0.00000 0.00000 -0.00006 -0.00006 -3.00424 D16 0.00421 0.00000 0.00000 -0.00004 -0.00004 0.00417 D17 2.77209 0.00000 0.00000 0.00013 0.00013 2.77222 D18 0.03361 0.00000 0.00000 -0.00003 -0.00003 0.03359 D19 -0.49642 0.00000 0.00000 0.00016 0.00016 -0.49627 D20 3.04828 0.00000 0.00000 0.00000 0.00000 3.04829 D21 -0.02957 0.00000 0.00000 0.00002 0.00002 -0.02955 D22 3.12318 0.00000 0.00000 0.00002 0.00002 3.12320 D23 -3.03854 0.00000 0.00000 0.00001 0.00001 -3.03853 D24 0.11422 0.00000 0.00000 0.00000 0.00000 0.11423 D25 0.39438 0.00000 0.00000 -0.00004 -0.00004 0.39433 D26 -2.90369 0.00000 0.00000 -0.00007 -0.00007 -2.90376 D27 -1.07892 0.00001 0.00000 0.00005 0.00005 -1.07887 D28 -2.88352 0.00000 0.00000 -0.00003 -0.00003 -2.88354 D29 0.10160 0.00000 0.00000 -0.00005 -0.00005 0.10155 D30 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D31 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02044 D32 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12318 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98862 0.00000 0.00000 -0.00022 -0.00022 0.98840 D36 -1.16865 0.00000 0.00000 -0.00021 -0.00021 -1.16886 D37 -3.13248 0.00000 0.00000 -0.00019 -0.00019 -3.13267 D38 1.82027 0.00000 0.00000 0.00019 0.00019 1.82047 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000420 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy= 1.352244D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0839 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,19) 2.0774 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0851 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0826 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4279 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8776 -DE/DX = 0.0 ! ! A19 A(4,11,12) 124.0099 -DE/DX = 0.0 ! ! A20 A(4,11,13) 122.1093 -DE/DX = 0.0 ! ! A21 A(4,11,19) 95.8571 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.3444 -DE/DX = 0.0 ! ! A23 A(12,11,19) 82.1054 -DE/DX = 0.0 ! ! A24 A(13,11,19) 99.0597 -DE/DX = 0.0 ! ! A25 A(3,14,15) 122.9921 -DE/DX = 0.0 ! ! A26 A(3,14,16) 121.8316 -DE/DX = 0.0 ! ! A27 A(15,14,16) 111.61 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.7392 -DE/DX = 0.0 ! ! A29 A(11,19,17) 121.9402 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1536 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9857 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8966 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2782 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.6103 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7701 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.3414 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5743 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 173.5929 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.4552 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -7.5263 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8088 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1771 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -172.1269 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.2414 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) 158.8292 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 1.926 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) -28.443 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 174.6537 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6945 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.9452 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0954 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 6.5443 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 22.5961 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) -166.369 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) -61.8176 -DE/DX = 0.0 ! ! D28 D(5,4,11,12) -165.2134 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) 5.8215 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 110.3729 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1712 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.9448 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.496 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,19,17) 56.6437 -DE/DX = 0.0 ! ! D36 D(12,11,19,17) -66.9587 -DE/DX = 0.0 ! ! D37 D(13,11,19,17) -179.4778 -DE/DX = 0.0 ! ! D38 D(18,17,19,11) 104.294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776892 -0.222912 -0.026998 2 6 0 -1.921961 -0.672075 0.539646 3 6 0 -2.919400 0.247084 1.082861 4 6 0 -2.644276 1.676755 0.982199 5 6 0 -1.406784 2.095612 0.333351 6 6 0 -0.510512 1.196105 -0.137153 7 1 0 -0.025478 -0.910337 -0.415939 8 1 0 -2.131448 -1.737390 0.627369 9 1 0 -1.228620 3.168571 0.252664 10 1 0 0.420926 1.504855 -0.606325 11 6 0 -3.589186 2.602372 1.341036 12 1 0 -4.409811 2.399341 2.019435 13 1 0 -3.498594 3.649822 1.077937 14 6 0 -4.127264 -0.222818 1.532582 15 1 0 -4.752555 0.326090 2.229076 16 1 0 -4.366396 -1.278665 1.528864 17 16 0 -5.496317 0.666811 -0.156247 18 8 0 -6.758195 0.151811 0.269505 19 8 0 -4.995960 2.029597 -0.076194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822775 2.503363 1.458709 0.000000 6 C 1.447999 2.437282 2.862135 2.457015 1.354175 7 H 1.090162 2.136951 3.458441 3.937758 3.391927 8 H 2.134634 1.089255 2.183227 3.470632 3.911967 9 H 3.432844 3.913265 3.476068 2.182158 1.090639 10 H 2.180726 3.397263 3.948812 3.456649 2.138342 11 C 4.214587 3.760834 2.462245 1.370542 2.456647 12 H 4.925667 4.220518 2.780414 2.171429 3.457355 13 H 4.860721 4.631882 3.451683 2.152213 2.710286 14 C 3.695576 2.459902 1.371857 2.471954 3.770184 15 H 4.604038 3.444237 2.163447 2.797113 4.233103 16 H 4.052143 2.705877 2.149564 3.463965 4.644815 17 S 4.804298 3.879808 2.889993 3.232674 4.359525 18 O 6.000360 4.913342 3.925171 4.444965 5.693860 19 O 4.782964 4.138570 2.972013 2.602904 3.613070 6 7 8 9 10 6 C 0.000000 7 H 2.179467 0.000000 8 H 3.437633 2.491510 0.000000 9 H 2.135008 4.304889 5.002395 0.000000 10 H 1.087670 2.463469 4.306828 2.495359 0.000000 11 C 3.693354 5.303405 4.633342 2.660339 4.591052 12 H 4.615537 6.008943 4.923549 3.719297 5.570524 13 H 4.052877 5.923619 5.576213 2.462815 4.774962 14 C 4.228742 4.592828 2.663948 4.641319 5.314679 15 H 4.934662 5.556088 3.700488 4.940042 6.016136 16 H 4.875238 4.770901 2.453185 5.590369 5.935105 17 S 5.013858 5.699554 4.209107 4.963793 5.993217 18 O 6.347399 6.850363 5.010383 6.298993 7.357825 19 O 4.562639 5.784837 4.784415 3.949463 5.468002 11 12 13 14 15 11 C 0.000000 12 H 1.083915 0.000000 13 H 1.083780 1.811198 0.000000 14 C 2.882346 2.681898 3.949591 0.000000 15 H 2.706197 2.111822 3.734265 1.085077 0.000000 16 H 3.962548 3.710832 5.024580 1.082595 1.792945 17 S 3.102483 2.985925 3.796374 2.349019 2.521713 18 O 4.146812 3.691687 4.849189 2.942364 2.809427 19 O 2.077409 2.207248 2.489830 2.901063 2.876709 16 17 18 19 16 H 0.000000 17 S 2.810907 0.000000 18 O 3.058259 1.427875 0.000000 19 O 3.730571 1.453943 2.598280 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 2.718745 -1.139533 -0.451115 2 6 0 1.565622 -1.555282 0.124626 3 6 0 0.584630 -0.606441 0.646332 4 6 0 0.885360 0.815453 0.513802 5 6 0 2.130377 1.197406 -0.143372 6 6 0 3.010546 0.271654 -0.592902 7 1 0 3.457853 -1.848865 -0.823970 8 1 0 1.337051 -2.614436 0.236088 9 1 0 2.327763 2.264920 -0.247995 10 1 0 3.947523 0.553062 -1.068200 11 6 0 -0.042934 1.765667 0.851072 12 1 0 -0.867293 1.592650 1.533252 13 1 0 0.066500 2.805153 0.564590 14 6 0 -0.631611 -1.044421 1.105598 15 1 0 -1.247199 -0.468901 1.789131 16 1 0 -0.889622 -2.095634 1.125407 17 16 0 -1.983936 -0.168576 -0.603788 18 8 0 -3.254982 -0.651206 -0.167513 19 8 0 -1.459269 1.186487 -0.553981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113744 0.6908587 0.5919452 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795477 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142571 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069768 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856679 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845513 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089121 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543475 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821415 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823307 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801845 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633190 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 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 6.638809 Mulliken charges: 1 1 C -0.055095 2 C -0.259802 3 C 0.204523 4 C -0.142571 5 C -0.069768 6 C -0.221148 7 H 0.141272 8 H 0.160587 9 H 0.143321 10 H 0.154487 11 C -0.089121 12 H 0.147592 13 H 0.147765 14 C -0.543475 15 H 0.178585 16 H 0.176693 17 S 1.198155 18 O -0.633190 19 O -0.638809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204523 4 C -0.142571 5 C 0.073553 6 C -0.066661 11 C 0.206236 14 C -0.188198 17 S 1.198155 18 O -0.633190 19 O -0.638809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373165879055D+02 E-N=-6.031499687705D+02 KE=-3.430472219103D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C8H8O2S1|ZX2015|17-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.7768921479,-0.2229116361,-0 .0269982483|C,-1.9219607382,-0.6720753912,0.5396464766|C,-2.9194003886 ,0.2470843137,1.0828611526|C,-2.6442758503,1.6767550689,0.9821985307|C ,-1.4067835455,2.095611573,0.3333509548|C,-0.5105116095,1.1961048427,- 0.1371529792|H,-0.025477688,-0.910337353,-0.4159390181|H,-2.1314481352 ,-1.7373902975,0.6273693132|H,-1.2286204046,3.1685706074,0.252664108|H ,0.4209258887,1.5048551512,-0.6063252029|C,-3.5891859097,2.602372185,1 .3410362436|H,-4.40981114,2.399341141,2.0194348452|H,-3.4985942688,3.6 498219754,1.0779368005|C,-4.1272641493,-0.2228181611,1.5325822887|H,-4 .7525546324,0.32608965,2.2290756779|H,-4.3663963772,-1.2786652256,1.52 88637883|S,-5.4963168595,0.6668112905,-0.1562469736|O,-6.7581949969,0. 1518111366,0.2695053429|O,-4.9959598671,2.0295969991,-0.0761942307||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=3.914e-009|RMSF=4. 759e-006|Dipole=1.1054839,0.2428534,-0.1449915|PG=C01 [X(C8H8O2S1)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 14:17:39 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\exo_ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7768921479,-0.2229116361,-0.0269982483 C,0,-1.9219607382,-0.6720753912,0.5396464766 C,0,-2.9194003886,0.2470843137,1.0828611526 C,0,-2.6442758503,1.6767550689,0.9821985307 C,0,-1.4067835455,2.095611573,0.3333509548 C,0,-0.5105116095,1.1961048427,-0.1371529792 H,0,-0.025477688,-0.910337353,-0.4159390181 H,0,-2.1314481352,-1.7373902975,0.6273693132 H,0,-1.2286204046,3.1685706074,0.252664108 H,0,0.4209258887,1.5048551512,-0.6063252029 C,0,-3.5891859097,2.602372185,1.3410362436 H,0,-4.40981114,2.399341141,2.0194348452 H,0,-3.4985942688,3.6498219754,1.0779368005 C,0,-4.1272641493,-0.2228181611,1.5325822887 H,0,-4.7525546324,0.32608965,2.2290756779 H,0,-4.3663963772,-1.2786652256,1.5288637883 S,0,-5.4963168595,0.6668112905,-0.1562469736 O,0,-6.7581949969,0.1518111366,0.2695053429 O,0,-4.9959598671,2.0295969991,-0.0761942307 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,19) 2.0774 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4539 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5295 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0024 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.4943 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.6114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1584 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9028 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4923 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1829 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9394 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 124.0099 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 122.1093 calculate D2E/DX2 analytically ! ! A21 A(4,11,19) 95.8571 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.3444 calculate D2E/DX2 analytically ! ! A23 A(12,11,19) 82.1054 calculate D2E/DX2 analytically ! ! A24 A(13,11,19) 99.0597 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 122.9921 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 121.8316 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 111.61 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.7392 calculate D2E/DX2 analytically ! ! A29 A(11,19,17) 121.9402 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1536 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9857 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.8966 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0645 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2782 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.6103 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7701 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.3414 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5743 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 173.5929 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.4552 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) -7.5263 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8088 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1771 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -172.1269 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) 0.2414 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) 158.8292 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) 1.926 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) -28.443 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) 174.6537 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6945 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.9452 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0954 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) 6.5443 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) 22.5961 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) -166.369 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) -61.8176 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,12) -165.2134 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) 5.8215 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 110.3729 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1712 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.9448 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.496 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.388 calculate D2E/DX2 analytically ! ! D35 D(4,11,19,17) 56.6437 calculate D2E/DX2 analytically ! ! D36 D(12,11,19,17) -66.9587 calculate D2E/DX2 analytically ! ! D37 D(13,11,19,17) -179.4778 calculate D2E/DX2 analytically ! ! D38 D(18,17,19,11) 104.294 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776892 -0.222912 -0.026998 2 6 0 -1.921961 -0.672075 0.539646 3 6 0 -2.919400 0.247084 1.082861 4 6 0 -2.644276 1.676755 0.982199 5 6 0 -1.406784 2.095612 0.333351 6 6 0 -0.510512 1.196105 -0.137153 7 1 0 -0.025478 -0.910337 -0.415939 8 1 0 -2.131448 -1.737390 0.627369 9 1 0 -1.228620 3.168571 0.252664 10 1 0 0.420926 1.504855 -0.606325 11 6 0 -3.589186 2.602372 1.341036 12 1 0 -4.409811 2.399341 2.019435 13 1 0 -3.498594 3.649822 1.077937 14 6 0 -4.127264 -0.222818 1.532582 15 1 0 -4.752555 0.326090 2.229076 16 1 0 -4.366396 -1.278665 1.528864 17 16 0 -5.496317 0.666811 -0.156247 18 8 0 -6.758195 0.151811 0.269505 19 8 0 -4.995960 2.029597 -0.076194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822775 2.503363 1.458709 0.000000 6 C 1.447999 2.437282 2.862135 2.457015 1.354175 7 H 1.090162 2.136951 3.458441 3.937758 3.391927 8 H 2.134634 1.089255 2.183227 3.470632 3.911967 9 H 3.432844 3.913265 3.476068 2.182158 1.090639 10 H 2.180726 3.397263 3.948812 3.456649 2.138342 11 C 4.214587 3.760834 2.462245 1.370542 2.456647 12 H 4.925667 4.220518 2.780414 2.171429 3.457355 13 H 4.860721 4.631882 3.451683 2.152213 2.710286 14 C 3.695576 2.459902 1.371857 2.471954 3.770184 15 H 4.604038 3.444237 2.163447 2.797113 4.233103 16 H 4.052143 2.705877 2.149564 3.463965 4.644815 17 S 4.804298 3.879808 2.889993 3.232674 4.359525 18 O 6.000360 4.913342 3.925171 4.444965 5.693860 19 O 4.782964 4.138570 2.972013 2.602904 3.613070 6 7 8 9 10 6 C 0.000000 7 H 2.179467 0.000000 8 H 3.437633 2.491510 0.000000 9 H 2.135008 4.304889 5.002395 0.000000 10 H 1.087670 2.463469 4.306828 2.495359 0.000000 11 C 3.693354 5.303405 4.633342 2.660339 4.591052 12 H 4.615537 6.008943 4.923549 3.719297 5.570524 13 H 4.052877 5.923619 5.576213 2.462815 4.774962 14 C 4.228742 4.592828 2.663948 4.641319 5.314679 15 H 4.934662 5.556088 3.700488 4.940042 6.016136 16 H 4.875238 4.770901 2.453185 5.590369 5.935105 17 S 5.013858 5.699554 4.209107 4.963793 5.993217 18 O 6.347399 6.850363 5.010383 6.298993 7.357825 19 O 4.562639 5.784837 4.784415 3.949463 5.468002 11 12 13 14 15 11 C 0.000000 12 H 1.083915 0.000000 13 H 1.083780 1.811198 0.000000 14 C 2.882346 2.681898 3.949591 0.000000 15 H 2.706197 2.111822 3.734265 1.085077 0.000000 16 H 3.962548 3.710832 5.024580 1.082595 1.792945 17 S 3.102483 2.985925 3.796374 2.349019 2.521713 18 O 4.146812 3.691687 4.849189 2.942364 2.809427 19 O 2.077409 2.207248 2.489830 2.901063 2.876709 16 17 18 19 16 H 0.000000 17 S 2.810907 0.000000 18 O 3.058259 1.427875 0.000000 19 O 3.730571 1.453943 2.598280 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 2.718745 -1.139533 -0.451115 2 6 0 1.565622 -1.555282 0.124626 3 6 0 0.584630 -0.606441 0.646332 4 6 0 0.885360 0.815453 0.513802 5 6 0 2.130377 1.197406 -0.143372 6 6 0 3.010546 0.271654 -0.592902 7 1 0 3.457853 -1.848865 -0.823970 8 1 0 1.337051 -2.614436 0.236088 9 1 0 2.327763 2.264920 -0.247995 10 1 0 3.947523 0.553062 -1.068200 11 6 0 -0.042934 1.765667 0.851072 12 1 0 -0.867293 1.592650 1.533252 13 1 0 0.066500 2.805153 0.564590 14 6 0 -0.631611 -1.044421 1.105598 15 1 0 -1.247199 -0.468901 1.789131 16 1 0 -0.889622 -2.095634 1.125407 17 16 0 -1.983936 -0.168576 -0.603788 18 8 0 -3.254982 -0.651206 -0.167513 19 8 0 -1.459269 1.186487 -0.553981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113744 0.6908587 0.5919452 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3165879055 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: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 3_v2.0\exo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778324078E-02 A.U. after 2 cycles NFock= 1 Conv=0.34D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795477 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142571 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069768 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856679 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845513 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089121 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543475 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821415 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823307 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801845 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633190 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 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 6.638809 Mulliken charges: 1 1 C -0.055095 2 C -0.259802 3 C 0.204523 4 C -0.142571 5 C -0.069768 6 C -0.221148 7 H 0.141272 8 H 0.160587 9 H 0.143321 10 H 0.154487 11 C -0.089121 12 H 0.147592 13 H 0.147765 14 C -0.543475 15 H 0.178585 16 H 0.176693 17 S 1.198155 18 O -0.633190 19 O -0.638809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204523 4 C -0.142571 5 C 0.073553 6 C -0.066661 11 C 0.206236 14 C -0.188198 17 S 1.198155 18 O -0.633190 19 O -0.638809 APT charges: 1 1 C 0.118611 2 C -0.407817 3 C 0.488961 4 C -0.430177 5 C 0.039200 6 C -0.439011 7 H 0.172897 8 H 0.183926 9 H 0.161255 10 H 0.201006 11 C 0.039429 12 H 0.129416 13 H 0.185734 14 C -0.885608 15 H 0.186822 16 H 0.227718 17 S 1.399860 18 O -0.835923 19 O -0.536315 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291508 2 C -0.223891 3 C 0.488961 4 C -0.430177 5 C 0.200455 6 C -0.238005 11 C 0.354579 14 C -0.471069 17 S 1.399860 18 O -0.835923 19 O -0.536315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373165879055D+02 E-N=-6.031499687707D+02 KE=-3.430472219057D+01 Exact polarizability: 159.978 11.122 117.254 -17.450 0.062 47.191 Approx polarizability: 127.269 14.941 106.598 -18.808 -1.834 37.928 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 --- -351.7774 -1.4236 -0.4274 -0.1241 0.3557 0.5421 Low frequencies --- 1.3240 66.1131 96.0153 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2714026 37.4150929 41.2726614 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 -- -351.7774 66.1131 96.0153 Red. masses -- 7.2555 7.5121 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3690 3.0373 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 8 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 9 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 10 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 13 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 14 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 15 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 16 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 17 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 18 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 19 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 4 5 6 A A A Frequencies -- 107.7859 158.3598 218.3081 Red. masses -- 4.9990 13.1319 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9394 6.9541 38.8476 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 8 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 9 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 10 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 13 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 14 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 15 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 16 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 17 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 18 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 19 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 7 8 9 A A A Frequencies -- 239.2876 291.8211 304.0110 Red. masses -- 3.7029 10.5491 10.8844 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2959 42.1474 109.5385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 -0.01 0.02 0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 -0.04 0.02 -0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 0.01 0.03 0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 0.04 0.01 -0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 -0.01 0.03 -0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 0.04 0.02 0.04 7 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 -0.02 0.02 0.00 8 1 0.22 0.00 0.38 0.04 0.00 0.04 -0.10 0.03 -0.16 9 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 -0.05 0.03 -0.16 10 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 0.08 0.00 0.11 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 -0.05 -0.07 0.01 12 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 0.14 -0.14 0.24 13 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 -0.19 -0.07 -0.04 14 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 0.05 0.12 0.18 15 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 0.02 0.30 -0.02 16 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 -0.03 0.15 0.34 17 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 -0.25 0.13 -0.20 18 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 0.01 -0.22 0.09 19 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 0.47 -0.19 0.20 10 11 12 A A A Frequencies -- 348.0504 419.6492 436.5633 Red. masses -- 2.7379 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6223 4.4568 8.3236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 -0.03 0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 -0.05 0.01 0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 -0.06 0.02 0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 -0.02 0.01 0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 8 1 -0.04 0.03 -0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 9 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 10 1 -0.01 0.01 0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 11 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 13 1 0.29 0.14 -0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 14 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 15 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 16 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 17 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 18 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 19 8 0.05 -0.04 0.10 0.01 0.00 -0.03 -0.02 0.01 0.00 13 14 15 A A A Frequencies -- 448.2748 489.4006 558.2163 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6055 0.5122 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 8 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 9 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 10 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 11 6 0.03 -0.03 -0.02 -0.08 0.20 0.04 -0.12 0.08 0.09 12 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 13 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 14 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 15 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 16 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 17 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 18 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 19 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 16 17 18 A A A Frequencies -- 707.5673 712.6972 747.5119 Red. masses -- 1.4231 1.7249 1.1258 Frc consts -- 0.4198 0.5162 0.3706 IR Inten -- 21.3507 0.7183 7.5471 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 0.05 -0.01 0.10 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 -0.05 -0.01 -0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 -0.01 0.00 0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 -0.03 0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.08 0.01 0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 8 1 -0.05 -0.01 -0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 9 1 0.17 0.00 0.37 0.04 0.00 0.09 0.05 0.00 0.10 10 1 0.02 0.01 0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 11 6 0.03 0.02 0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 0.40 0.08 0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 13 1 -0.31 -0.08 -0.43 0.23 0.11 0.45 0.15 0.05 0.24 14 6 -0.01 0.01 -0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 15 1 -0.02 -0.03 0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 16 1 -0.05 0.02 -0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 813.7912 822.3797 855.4529 Red. masses -- 1.2855 5.2307 2.8849 Frc consts -- 0.5016 2.0843 1.2439 IR Inten -- 51.6965 5.3843 28.6712 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 8 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 9 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 10 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 13 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 14 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 15 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 16 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 19 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 22 23 24 A A A Frequencies -- 893.3389 897.8425 945.4782 Red. masses -- 4.4577 1.6002 1.5382 Frc consts -- 2.0960 0.7600 0.8101 IR Inten -- 84.3390 16.2912 6.3010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 -0.06 0.12 -0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 0.02 0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 -0.04 -0.06 -0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 -0.06 -0.09 0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 -0.01 0.00 0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 -0.08 -0.06 0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 8 1 0.03 0.13 0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 9 1 -0.25 -0.07 -0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 10 1 -0.21 0.10 -0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 11 6 0.06 -0.11 -0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 -0.05 -0.10 -0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 13 1 -0.05 -0.17 -0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 14 6 0.10 0.08 -0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 15 1 -0.14 0.12 -0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 16 1 0.03 0.09 -0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 17 16 -0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 18 8 0.19 0.09 -0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 19 8 -0.10 -0.29 0.03 0.02 0.05 -0.01 0.01 0.02 0.00 25 26 27 A A A Frequencies -- 955.6367 962.5816 985.6938 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0117 1.4696 3.7766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 8 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 9 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 10 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 13 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 14 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 15 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 16 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 19 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1040.5410 1058.0273 1106.3712 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4929 19.8793 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 -0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 0.29 -0.03 8 1 0.07 -0.02 0.07 -0.01 0.00 0.01 0.53 -0.07 -0.28 9 1 0.04 0.01 0.01 0.03 0.01 0.02 0.49 -0.18 -0.27 10 1 0.01 -0.02 0.00 0.01 -0.04 -0.02 -0.04 -0.34 0.02 11 6 -0.01 0.02 -0.01 -0.08 -0.01 -0.09 -0.01 -0.01 0.01 12 1 0.07 0.02 0.10 0.43 0.16 0.56 -0.02 0.05 0.01 13 1 0.06 0.04 0.11 0.38 0.10 0.47 0.05 -0.02 -0.02 14 6 -0.08 0.01 -0.09 0.02 -0.01 0.03 0.00 0.02 0.01 15 1 0.43 -0.20 0.55 -0.11 0.06 -0.15 -0.06 -0.02 -0.02 16 1 0.31 -0.08 0.54 -0.11 0.02 -0.13 0.05 0.00 -0.05 17 16 -0.03 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.07 0.03 -0.02 0.04 0.02 -0.01 0.01 0.00 0.00 19 8 -0.03 -0.05 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9201 1178.5219 1194.4454 Red. masses -- 1.3701 11.5428 1.0587 Frc consts -- 1.0992 9.4457 0.8900 IR Inten -- 11.9932 266.7687 1.8197 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 8 1 -0.29 0.02 0.15 -0.11 0.02 0.07 0.24 -0.08 -0.12 9 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 10 1 -0.13 0.53 0.07 -0.05 0.21 0.02 -0.14 0.63 0.08 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 12 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 13 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 0.00 -0.01 14 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 15 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 16 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 17 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 18 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4444 1301.9200 1322.5803 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1096 23.0342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 8 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 9 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 10 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 13 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 14 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 15 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 16 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 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 37 38 39 A A A Frequencies -- 1359.6755 1382.1716 1448.0940 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0562 IR Inten -- 7.2000 14.5439 16.7482 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 8 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 9 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 10 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 13 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 14 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 15 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 16 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 17 16 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.6711 1651.0554 1658.7779 Red. masses -- 8.3345 9.6258 9.8553 Frc consts -- 12.1452 15.4601 15.9770 IR Inten -- 140.3678 98.5126 18.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 8 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 9 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 10 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 13 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 14 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 15 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 16 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2651 2707.7577 2709.9203 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6938 34.7701 63.6598 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.27 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 8 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 0.01 0.05 -0.01 9 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 10 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 -0.01 -0.01 0.01 12 1 0.01 -0.01 0.01 0.59 0.08 -0.49 0.08 0.01 -0.07 13 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 0.09 -0.02 14 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.03 0.07 0.04 15 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 0.49 -0.40 -0.53 16 1 0.00 -0.02 0.00 0.02 0.08 0.00 -0.16 -0.52 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8972 2746.8365 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5684 50.1987 71.8209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 8 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 9 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 10 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 13 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 15 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 16 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 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 -- 2761.2224 2765.5642 2776.0004 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1345 209.5182 111.9388 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 8 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 9 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 10 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 13 1 0.07 0.69 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 14 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 15 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 16 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -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 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 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 -- 897.267652612.315823048.83159 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01137 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.08 227.84 314.10 (Kelvin) 344.28 419.86 437.40 500.77 603.78 628.12 644.97 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.80 1285.31 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.72 2375.50 2386.61 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856341D-44 -44.067353 -101.468830 Total V=0 0.399837D+17 16.601883 38.227247 Vib (Bot) 0.104531D-57 -57.980754 -133.505620 Vib (Bot) 1 0.312115D+01 0.494314 1.138201 Vib (Bot) 2 0.213906D+01 0.330224 0.760368 Vib (Bot) 3 0.190106D+01 0.278995 0.642410 Vib (Bot) 4 0.127726D+01 0.106280 0.244719 Vib (Bot) 5 0.906717D+00 -0.042528 -0.097925 Vib (Bot) 6 0.819702D+00 -0.086344 -0.198815 Vib (Bot) 7 0.654658D+00 -0.183985 -0.423642 Vib (Bot) 8 0.624139D+00 -0.204718 -0.471381 Vib (Bot) 9 0.530764D+00 -0.275099 -0.633438 Vib (Bot) 10 0.418532D+00 -0.378272 -0.871003 Vib (Bot) 11 0.397063D+00 -0.401141 -0.923661 Vib (Bot) 12 0.383085D+00 -0.416705 -0.959499 Vib (Bot) 13 0.338971D+00 -0.469837 -1.081840 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276865 Vib (V=0) 0.488069D+03 2.688482 6.190458 Vib (V=0) 1 0.366094D+01 0.563593 1.297721 Vib (V=0) 2 0.269672D+01 0.430836 0.992037 Vib (V=0) 3 0.246571D+01 0.391942 0.902480 Vib (V=0) 4 0.187164D+01 0.272223 0.626816 Vib (V=0) 5 0.153544D+01 0.186233 0.428817 Vib (V=0) 6 0.146016D+01 0.164401 0.378547 Vib (V=0) 7 0.132376D+01 0.121809 0.280475 Vib (V=0) 8 0.129972D+01 0.113849 0.262148 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129695 Vib (V=0) 12 0.112988D+01 0.053034 0.122115 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956945D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001336 0.000001956 -0.000000590 2 6 -0.000001761 0.000000311 0.000001146 3 6 0.000003490 0.000002952 -0.000003059 4 6 0.000009419 -0.000009288 -0.000000246 5 6 -0.000002993 0.000000888 0.000002782 6 6 0.000000742 -0.000002844 -0.000000661 7 1 -0.000000042 0.000000006 -0.000000001 8 1 0.000000003 0.000000044 -0.000000105 9 1 0.000000082 -0.000000065 0.000000023 10 1 -0.000000084 0.000000006 -0.000000007 11 6 -0.000018053 0.000000812 -0.000014113 12 1 0.000001411 -0.000000249 0.000003373 13 1 0.000002499 0.000001669 0.000002768 14 6 -0.000006565 0.000003361 -0.000001231 15 1 0.000000466 -0.000000795 -0.000001021 16 1 -0.000000310 0.000001072 -0.000000858 17 16 0.000001955 -0.000012112 0.000004092 18 8 0.000000608 -0.000000138 0.000000620 19 8 0.000007796 0.000012414 0.000007088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018053 RMS 0.000004759 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024211 RMS 0.000005022 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04920 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31121 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67271 0.71104 Eigenvalues --- 0.96931 Eigenvectors required to have negative eigenvalues: R15 D19 D17 D25 R19 1 -0.74601 -0.32284 -0.27505 0.21020 0.16788 D28 A28 R7 R6 R9 1 0.16630 -0.15394 0.12897 -0.11371 0.11289 Angle between quadratic step and forces= 98.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R14 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R15 3.92573 -0.00002 0.00000 0.00029 0.00029 3.92602 R16 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R17 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R18 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R19 2.74755 0.00001 0.00000 -0.00003 -0.00003 2.74753 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A20 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A21 1.67302 -0.00001 0.00000 0.00002 0.00002 1.67305 A22 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A23 1.43301 0.00000 0.00000 -0.00012 -0.00012 1.43289 A24 1.72892 0.00001 0.00000 0.00011 0.00011 1.72903 A25 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A26 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A27 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A28 2.24692 0.00000 0.00000 0.00004 0.00004 2.24697 A29 2.12826 -0.00002 0.00000 -0.00003 -0.00003 2.12823 D1 -0.02013 0.00000 0.00000 0.00001 0.00001 -0.02013 D2 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14134 D3 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00486 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13479 0.00000 0.00000 -0.00002 -0.00002 -3.13481 D7 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D8 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01002 0.00000 0.00000 0.00002 0.00002 0.01004 D10 3.02977 0.00000 0.00000 0.00006 0.00006 3.02983 D11 3.13208 0.00000 0.00000 0.00002 0.00002 3.13211 D12 -0.13136 0.00000 0.00000 0.00006 0.00006 -0.13130 D13 0.01412 0.00000 0.00000 -0.00004 -0.00004 0.01407 D14 3.02251 0.00000 0.00000 -0.00002 -0.00002 3.02249 D15 -3.00418 0.00000 0.00000 -0.00008 -0.00008 -3.00427 D16 0.00421 0.00000 0.00000 -0.00006 -0.00006 0.00415 D17 2.77209 0.00000 0.00000 0.00016 0.00016 2.77225 D18 0.03361 0.00000 0.00000 -0.00003 -0.00003 0.03359 D19 -0.49642 0.00000 0.00000 0.00020 0.00020 -0.49622 D20 3.04828 0.00000 0.00000 0.00001 0.00001 3.04830 D21 -0.02957 0.00000 0.00000 0.00004 0.00004 -0.02953 D22 3.12318 0.00000 0.00000 0.00004 0.00004 3.12322 D23 -3.03854 0.00000 0.00000 0.00002 0.00002 -3.03852 D24 0.11422 0.00000 0.00000 0.00001 0.00001 0.11423 D25 0.39438 0.00000 0.00000 -0.00010 -0.00010 0.39428 D26 -2.90369 0.00000 0.00000 -0.00012 -0.00012 -2.90380 D27 -1.07892 0.00001 0.00000 0.00003 0.00003 -1.07889 D28 -2.88352 0.00000 0.00000 -0.00007 -0.00007 -2.88359 D29 0.10160 0.00000 0.00000 -0.00009 -0.00009 0.10151 D30 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D31 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D32 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D33 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98862 0.00000 0.00000 -0.00017 -0.00017 0.98845 D36 -1.16865 0.00000 0.00000 -0.00016 -0.00016 -1.16881 D37 -3.13248 0.00000 0.00000 -0.00013 -0.00013 -3.13261 D38 1.82027 0.00000 0.00000 0.00014 0.00014 1.82042 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy= 1.939113D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0839 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,19) 2.0774 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0851 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0826 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4279 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8776 -DE/DX = 0.0 ! ! A19 A(4,11,12) 124.0099 -DE/DX = 0.0 ! ! A20 A(4,11,13) 122.1093 -DE/DX = 0.0 ! ! A21 A(4,11,19) 95.8571 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.3444 -DE/DX = 0.0 ! ! A23 A(12,11,19) 82.1054 -DE/DX = 0.0 ! ! A24 A(13,11,19) 99.0597 -DE/DX = 0.0 ! ! A25 A(3,14,15) 122.9921 -DE/DX = 0.0 ! ! A26 A(3,14,16) 121.8316 -DE/DX = 0.0 ! ! A27 A(15,14,16) 111.61 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.7392 -DE/DX = 0.0 ! ! A29 A(11,19,17) 121.9402 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1536 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9857 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8966 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2782 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.6103 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7701 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.3414 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5743 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 173.5929 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.4552 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -7.5263 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8088 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1771 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -172.1269 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.2414 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) 158.8292 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 1.926 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) -28.443 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 174.6537 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6945 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.9452 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0954 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 6.5443 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 22.5961 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) -166.369 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) -61.8176 -DE/DX = 0.0 ! ! D28 D(5,4,11,12) -165.2134 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) 5.8215 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 110.3729 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1712 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.9448 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.496 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,19,17) 56.6437 -DE/DX = 0.0 ! ! D36 D(12,11,19,17) -66.9587 -DE/DX = 0.0 ! ! D37 D(13,11,19,17) -179.4778 -DE/DX = 0.0 ! ! D38 D(18,17,19,11) 104.294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C8H8O2S1|ZX2015|17-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.7768921479,-0.2229116361,-0.0269982483|C, -1.9219607382,-0.6720753912,0.5396464766|C,-2.9194003886,0.2470843137, 1.0828611526|C,-2.6442758503,1.6767550689,0.9821985307|C,-1.4067835455 ,2.095611573,0.3333509548|C,-0.5105116095,1.1961048427,-0.1371529792|H ,-0.025477688,-0.910337353,-0.4159390181|H,-2.1314481352,-1.7373902975 ,0.6273693132|H,-1.2286204046,3.1685706074,0.252664108|H,0.4209258887, 1.5048551512,-0.6063252029|C,-3.5891859097,2.602372185,1.3410362436|H, -4.40981114,2.399341141,2.0194348452|H,-3.4985942688,3.6498219754,1.07 79368005|C,-4.1272641493,-0.2228181611,1.5325822887|H,-4.7525546324,0. 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D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 14:17:56 2017.