Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4844. 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 30-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\Die lsAlder2_TS_found_631Gd_reopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-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 2.79443 0.14372 -0.75844 C 1.93253 1.17657 -0.5332 C 0.52485 -0.28547 0.91663 C 1.43537 -1.34475 0.60718 C 2.53562 -1.13627 -0.18061 H 3.66899 0.28177 -1.38711 H 2.10556 2.15105 -0.98195 H 1.23771 -2.32916 1.02175 H 3.21862 -1.95709 -0.3818 C -0.68672 -0.56903 1.56409 H -0.83062 -1.57026 1.96194 H -1.24058 0.20765 2.08061 C -0.10838 2.06328 0.46752 H -0.84932 2.10493 1.25145 H 0.01356 2.97013 -0.11688 C 0.78342 1.02148 0.32179 S -2.13085 -0.43898 -0.25493 O -1.50955 -1.22157 -1.34692 O -2.05259 1.06499 -0.37793 Add virtual bond connecting atoms S17 and C10 Dist= 4.40D+00. Add virtual bond connecting atoms O19 and C13 Dist= 4.43D+00. Add virtual bond connecting atoms O19 and H14 Dist= 4.30D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.364 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.428 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.4407 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4307 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4027 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.459 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3692 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0863 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0848 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.3262 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0857 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.3791 calculate D2E/DX2 analytically ! ! R18 R(13,19) 2.3433 calculate D2E/DX2 analytically ! ! R19 R(14,19) 2.2769 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.4802 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.511 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.8279 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.549 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 119.6161 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6792 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 121.3669 calculate D2E/DX2 analytically ! ! A6 A(7,2,16) 117.9438 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 119.9917 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 117.5324 calculate D2E/DX2 analytically ! ! A9 A(10,3,16) 121.4891 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.5424 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 118.2038 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.2521 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.9939 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 119.2255 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 119.7765 calculate D2E/DX2 analytically ! ! A16 A(3,10,11) 118.0029 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 121.0676 calculate D2E/DX2 analytically ! ! A18 A(3,10,17) 99.4379 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 114.6853 calculate D2E/DX2 analytically ! ! A20 A(11,10,17) 104.8049 calculate D2E/DX2 analytically ! ! A21 A(12,10,17) 90.8787 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 115.8332 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 123.3496 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 120.0972 calculate D2E/DX2 analytically ! ! A25 A(15,13,19) 104.7623 calculate D2E/DX2 analytically ! ! A26 A(16,13,19) 100.1703 calculate D2E/DX2 analytically ! ! A27 A(2,16,3) 118.668 calculate D2E/DX2 analytically ! ! A28 A(2,16,13) 119.8139 calculate D2E/DX2 analytically ! ! A29 A(3,16,13) 121.2649 calculate D2E/DX2 analytically ! ! A30 A(10,17,18) 106.6634 calculate D2E/DX2 analytically ! ! A31 A(10,17,19) 94.9995 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 116.3886 calculate D2E/DX2 analytically ! ! A33 A(13,19,17) 115.9522 calculate D2E/DX2 analytically ! ! A34 A(14,19,17) 115.0699 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) -178.7904 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) 2.3852 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) 0.2373 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,16) -178.5871 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.4093 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 178.8504 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) -179.446 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) -0.1864 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,3) -2.0467 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,13) -176.3398 calculate D2E/DX2 analytically ! ! D11 D(7,2,16,3) 179.0978 calculate D2E/DX2 analytically ! ! D12 D(7,2,16,13) 4.8048 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) 170.963 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) -9.5109 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) 2.1557 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) -178.3182 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) 9.9122 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) 160.6745 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,17) -102.5317 calculate D2E/DX2 analytically ! ! D20 D(16,3,10,11) 178.2669 calculate D2E/DX2 analytically ! ! D21 D(16,3,10,12) -30.9708 calculate D2E/DX2 analytically ! ! D22 D(16,3,10,17) 65.8231 calculate D2E/DX2 analytically ! ! D23 D(4,3,16,2) -0.2147 calculate D2E/DX2 analytically ! ! D24 D(4,3,16,13) 173.9921 calculate D2E/DX2 analytically ! ! D25 D(10,3,16,2) -168.8443 calculate D2E/DX2 analytically ! ! D26 D(10,3,16,13) 5.3625 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,1) -1.9107 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 178.8337 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,1) 178.5728 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.6828 calculate D2E/DX2 analytically ! ! D31 D(3,10,17,18) 47.1062 calculate D2E/DX2 analytically ! ! D32 D(3,10,17,19) -72.3591 calculate D2E/DX2 analytically ! ! D33 D(11,10,17,18) -75.3217 calculate D2E/DX2 analytically ! ! D34 D(11,10,17,19) 165.2131 calculate D2E/DX2 analytically ! ! D35 D(12,10,17,18) 168.8244 calculate D2E/DX2 analytically ! ! D36 D(12,10,17,19) 49.3591 calculate D2E/DX2 analytically ! ! D37 D(14,13,16,2) -165.2803 calculate D2E/DX2 analytically ! ! D38 D(14,13,16,3) 20.5783 calculate D2E/DX2 analytically ! ! D39 D(15,13,16,2) 4.5856 calculate D2E/DX2 analytically ! ! D40 D(15,13,16,3) -169.5557 calculate D2E/DX2 analytically ! ! D41 D(19,13,16,2) 118.3639 calculate D2E/DX2 analytically ! ! D42 D(19,13,16,3) -55.7774 calculate D2E/DX2 analytically ! ! D43 D(15,13,19,17) 152.2511 calculate D2E/DX2 analytically ! ! D44 D(16,13,19,17) 27.2119 calculate D2E/DX2 analytically ! ! D45 D(10,17,19,13) 25.0463 calculate D2E/DX2 analytically ! ! D46 D(10,17,19,14) -4.8905 calculate D2E/DX2 analytically ! ! D47 D(18,17,19,13) -86.3447 calculate D2E/DX2 analytically ! ! D48 D(18,17,19,14) -116.2815 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 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 2.794428 0.143723 -0.758443 2 6 0 1.932526 1.176567 -0.533203 3 6 0 0.524853 -0.285471 0.916632 4 6 0 1.435373 -1.344752 0.607179 5 6 0 2.535616 -1.136269 -0.180607 6 1 0 3.668986 0.281773 -1.387108 7 1 0 2.105563 2.151053 -0.981946 8 1 0 1.237707 -2.329164 1.021752 9 1 0 3.218623 -1.957091 -0.381798 10 6 0 -0.686721 -0.569028 1.564089 11 1 0 -0.830623 -1.570255 1.961936 12 1 0 -1.240582 0.207651 2.080605 13 6 0 -0.108382 2.063275 0.467518 14 1 0 -0.849320 2.104929 1.251454 15 1 0 0.013557 2.970132 -0.116883 16 6 0 0.783420 1.021481 0.321789 17 16 0 -2.130846 -0.438975 -0.254933 18 8 0 -1.509545 -1.221565 -1.346917 19 8 0 -2.052586 1.064992 -0.377933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363956 0.000000 3 C 2.853253 2.494217 0.000000 4 C 2.434648 2.811527 1.430694 0.000000 5 C 1.428026 2.416041 2.443554 1.369163 0.000000 6 H 1.085877 2.131925 3.938852 3.407608 2.179682 7 H 2.133978 1.086708 3.469855 3.898093 3.410803 8 H 3.421644 3.897539 2.167001 1.086282 2.133831 9 H 2.176057 3.390690 3.425877 2.129088 1.086612 10 C 4.245064 3.782353 1.402682 2.453713 3.707989 11 H 4.845532 4.626634 2.140244 2.649709 4.013776 12 H 4.934125 4.223672 2.171351 3.426613 4.602051 13 C 3.689711 2.439877 2.473721 3.743973 4.200937 14 H 4.600317 3.433005 2.777493 4.187507 4.900404 15 H 4.016644 2.659444 3.453770 4.600440 4.819478 16 C 2.445713 1.440662 1.459047 2.470941 2.824620 17 S 4.985116 4.381598 2.906693 3.779099 4.718857 18 O 4.553515 4.273292 3.184133 3.536412 4.210805 19 O 4.948441 3.989696 3.184783 4.352375 5.092748 6 7 8 9 10 6 H 0.000000 7 H 2.470355 0.000000 8 H 4.304732 4.984007 0.000000 9 H 2.495193 4.298363 2.456098 0.000000 10 C 5.329691 4.655962 2.663763 4.578745 0.000000 11 H 5.906995 5.579943 2.395387 4.694585 1.086943 12 H 6.011188 4.934847 3.701151 5.534803 1.084795 13 C 4.569671 2.647679 4.627381 5.287120 2.909633 14 H 5.540848 3.704259 4.906080 5.976260 2.697077 15 H 4.711996 2.407429 5.556759 5.883889 3.980165 16 C 3.434238 2.173412 3.452991 3.911156 2.496867 17 S 5.953096 5.018362 4.068155 5.562157 2.326210 18 O 5.392478 4.957496 3.792725 4.881396 3.094640 19 O 5.862444 4.339881 4.930055 6.076072 2.882197 11 12 13 14 15 11 H 0.000000 12 H 1.828414 0.000000 13 C 3.994679 2.706892 0.000000 14 H 3.743276 2.107188 1.079481 0.000000 15 H 5.064508 3.746081 1.085718 1.834524 0.000000 16 C 3.465878 2.802202 1.379088 2.168865 2.140645 17 S 2.808003 2.581750 3.297507 3.222260 4.029830 18 O 3.395737 3.723292 4.005697 4.272352 4.626354 19 O 3.729974 2.727415 2.343349 2.276888 2.822526 16 17 18 19 16 C 0.000000 17 S 3.310360 0.000000 18 O 3.615733 1.480166 0.000000 19 O 2.921375 1.511016 2.542079 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 2.794428 0.143723 -0.758443 2 6 0 1.932526 1.176567 -0.533203 3 6 0 0.524853 -0.285471 0.916632 4 6 0 1.435373 -1.344752 0.607179 5 6 0 2.535616 -1.136269 -0.180607 6 1 0 3.668986 0.281773 -1.387108 7 1 0 2.105563 2.151053 -0.981946 8 1 0 1.237707 -2.329164 1.021752 9 1 0 3.218623 -1.957091 -0.381798 10 6 0 -0.686721 -0.569028 1.564089 11 1 0 -0.830623 -1.570255 1.961936 12 1 0 -1.240582 0.207651 2.080605 13 6 0 -0.108382 2.063275 0.467518 14 1 0 -0.849320 2.104929 1.251454 15 1 0 0.013557 2.970132 -0.116883 16 6 0 0.783420 1.021481 0.321789 17 16 0 -2.130846 -0.438975 -0.254933 18 8 0 -1.509545 -1.221565 -1.346917 19 8 0 -2.052586 1.064992 -0.377933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519719 0.7846155 0.6832022 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 692.7678917142 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198747117 A.U. after 17 cycles NFock= 17 Conv=0.81D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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. Keep R1 ints in memory in canonical form, NReq=151239603. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 3.02D-01 1.55D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 3.07D-02 5.29D-02. 54 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 2.28D-04 3.27D-03. 54 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 8.61D-07 1.53D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.49D-09 4.67D-06. 53 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.70D-12 1.46D-07. 7 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.49D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 330 with 60 vectors. 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) (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) (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) (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) (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) (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 -- -89.01804 -19.15014 -19.13053 -10.23279 -10.22723 Alpha occ. eigenvalues -- -10.22022 -10.21352 -10.21282 -10.21148 -10.20659 Alpha occ. eigenvalues -- -10.20612 -8.05728 -6.02146 -6.02027 -6.01617 Alpha occ. eigenvalues -- -1.06032 -0.97058 -0.87949 -0.80104 -0.78960 Alpha occ. eigenvalues -- -0.71751 -0.67457 -0.61315 -0.60428 -0.57490 Alpha occ. eigenvalues -- -0.52225 -0.50378 -0.48188 -0.44680 -0.44290 Alpha occ. eigenvalues -- -0.44034 -0.43139 -0.42304 -0.41723 -0.41168 Alpha occ. eigenvalues -- -0.37693 -0.36897 -0.35534 -0.31796 -0.30095 Alpha occ. eigenvalues -- -0.28761 -0.27987 -0.26284 -0.21385 Alpha virt. eigenvalues -- -0.09798 -0.04511 0.00721 0.03427 0.08505 Alpha virt. eigenvalues -- 0.09298 0.09936 0.10203 0.11158 0.13957 Alpha virt. eigenvalues -- 0.15233 0.15853 0.16565 0.19025 0.20901 Alpha virt. eigenvalues -- 0.23901 0.26265 0.30014 0.30556 0.31765 Alpha virt. eigenvalues -- 0.33330 0.37689 0.38371 0.40674 0.44476 Alpha virt. eigenvalues -- 0.47197 0.48229 0.48541 0.50612 0.52084 Alpha virt. eigenvalues -- 0.55609 0.56059 0.57477 0.58681 0.59153 Alpha virt. eigenvalues -- 0.61165 0.61349 0.62294 0.62628 0.65186 Alpha virt. eigenvalues -- 0.65653 0.67403 0.69135 0.70843 0.77933 Alpha virt. eigenvalues -- 0.79740 0.81219 0.81280 0.82386 0.82704 Alpha virt. eigenvalues -- 0.83207 0.85406 0.86278 0.88150 0.89521 Alpha virt. eigenvalues -- 0.92318 0.93080 0.94321 0.96917 0.99581 Alpha virt. eigenvalues -- 1.00806 1.01938 1.02882 1.04948 1.06532 Alpha virt. eigenvalues -- 1.09397 1.10298 1.12938 1.16148 1.18235 Alpha virt. eigenvalues -- 1.18717 1.20881 1.23870 1.26917 1.30933 Alpha virt. eigenvalues -- 1.33423 1.36165 1.37839 1.43311 1.44144 Alpha virt. eigenvalues -- 1.46738 1.47642 1.49065 1.52412 1.65660 Alpha virt. eigenvalues -- 1.71802 1.73990 1.75449 1.80928 1.81304 Alpha virt. eigenvalues -- 1.82884 1.84044 1.85264 1.87296 1.89215 Alpha virt. eigenvalues -- 1.91457 1.92663 1.93593 1.94671 1.97252 Alpha virt. eigenvalues -- 1.98353 2.02671 2.05529 2.07646 2.07960 Alpha virt. eigenvalues -- 2.10051 2.15085 2.18119 2.20347 2.22873 Alpha virt. eigenvalues -- 2.23643 2.27384 2.29441 2.32368 2.33905 Alpha virt. eigenvalues -- 2.37330 2.50236 2.54070 2.59439 2.61869 Alpha virt. eigenvalues -- 2.63663 2.70697 2.71586 2.76042 2.79160 Alpha virt. eigenvalues -- 2.81152 2.81282 2.94479 3.12739 3.37227 Alpha virt. eigenvalues -- 3.69614 3.89967 3.96235 4.07533 4.11814 Alpha virt. eigenvalues -- 4.16380 4.21578 4.27367 4.37767 4.40986 Alpha virt. eigenvalues -- 4.71716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.885259 0.559035 -0.037188 -0.024135 0.476520 0.358980 2 C 0.559035 5.008752 -0.023567 -0.058710 -0.024676 -0.036415 3 C -0.037188 -0.023567 4.718007 0.455674 -0.012707 0.000781 4 C -0.024135 -0.058710 0.455674 4.997697 0.550956 0.004270 5 C 0.476520 -0.024676 -0.012707 0.550956 4.875333 -0.040883 6 H 0.358980 -0.036415 0.000781 0.004270 -0.040883 0.577116 7 H -0.041765 0.356556 0.004672 0.000355 0.004653 -0.005569 8 H 0.004514 0.000418 -0.039926 0.357639 -0.042445 -0.000170 9 H -0.041579 0.004461 0.003797 -0.037109 0.357728 -0.004711 10 C -0.000420 0.011596 0.439362 -0.086094 0.007871 0.000008 11 H 0.000007 -0.000138 -0.026468 -0.006835 0.000247 0.000000 12 H 0.000007 -0.000094 -0.020407 0.004574 -0.000204 0.000000 13 C 0.008144 -0.077286 -0.053477 0.011792 -0.000394 -0.000212 14 H -0.000225 0.004743 -0.010273 -0.000099 0.000012 0.000002 15 H 0.000182 -0.006581 0.004105 -0.000195 0.000020 -0.000013 16 C -0.015491 0.437349 0.439564 -0.017826 -0.035905 0.003448 17 S 0.000308 -0.000131 -0.010148 -0.003505 -0.000374 0.000000 18 O -0.000079 -0.000253 -0.000656 0.004848 0.000139 0.000000 19 O -0.000004 -0.000318 -0.017283 -0.000241 0.000034 0.000000 7 8 9 10 11 12 1 C -0.041765 0.004514 -0.041579 -0.000420 0.000007 0.000007 2 C 0.356556 0.000418 0.004461 0.011596 -0.000138 -0.000094 3 C 0.004672 -0.039926 0.003797 0.439362 -0.026468 -0.020407 4 C 0.000355 0.357639 -0.037109 -0.086094 -0.006835 0.004574 5 C 0.004653 -0.042445 0.357728 0.007871 0.000247 -0.000204 6 H -0.005569 -0.000170 -0.004711 0.000008 0.000000 0.000000 7 H 0.583641 0.000016 -0.000179 -0.000133 0.000002 -0.000005 8 H 0.000016 0.582570 -0.005788 -0.009579 0.006524 0.000016 9 H -0.000179 -0.005788 0.576368 -0.000205 -0.000013 0.000002 10 C -0.000133 -0.009579 -0.000205 5.577638 0.351439 0.340474 11 H 0.000002 0.006524 -0.000013 0.351439 0.535361 -0.031863 12 H -0.000005 0.000016 0.000002 0.340474 -0.031863 0.540828 13 C -0.009298 -0.000158 0.000008 -0.042661 0.000267 0.005818 14 H 0.000043 -0.000006 0.000000 0.005524 -0.000049 0.005316 15 H 0.006599 0.000002 0.000000 0.000278 0.000001 -0.000081 16 C -0.041757 0.004759 0.000805 -0.061278 0.004851 -0.009207 17 S 0.000000 0.000174 -0.000002 0.038734 -0.009332 -0.021957 18 O 0.000000 -0.000023 -0.000005 -0.020985 0.000117 0.000882 19 O -0.000013 -0.000003 0.000000 -0.000110 0.001005 -0.000361 13 14 15 16 17 18 1 C 0.008144 -0.000225 0.000182 -0.015491 0.000308 -0.000079 2 C -0.077286 0.004743 -0.006581 0.437349 -0.000131 -0.000253 3 C -0.053477 -0.010273 0.004105 0.439564 -0.010148 -0.000656 4 C 0.011792 -0.000099 -0.000195 -0.017826 -0.003505 0.004848 5 C -0.000394 0.000012 0.000020 -0.035905 -0.000374 0.000139 6 H -0.000212 0.000002 -0.000013 0.003448 0.000000 0.000000 7 H -0.009298 0.000043 0.006599 -0.041757 0.000000 0.000000 8 H -0.000158 -0.000006 0.000002 0.004759 0.000174 -0.000023 9 H 0.000008 0.000000 0.000000 0.000805 -0.000002 -0.000005 10 C -0.042661 0.005524 0.000278 -0.061278 0.038734 -0.020985 11 H 0.000267 -0.000049 0.000001 0.004851 -0.009332 0.000117 12 H 0.005818 0.005316 -0.000081 -0.009207 -0.021957 0.000882 13 C 5.249436 0.351049 0.355468 0.500248 -0.002796 0.000233 14 H 0.351049 0.513609 -0.034662 -0.017947 -0.001676 0.000043 15 H 0.355468 -0.034662 0.521211 -0.023336 0.000128 -0.000001 16 C 0.500248 -0.017947 -0.023336 4.671021 -0.008930 -0.000840 17 S -0.002796 -0.001676 0.000128 -0.008930 14.773253 0.265012 18 O 0.000233 0.000043 -0.000001 -0.000840 0.265012 8.309474 19 O 0.019449 -0.003478 -0.000401 0.005921 0.157578 -0.038362 19 1 C -0.000004 2 C -0.000318 3 C -0.017283 4 C -0.000241 5 C 0.000034 6 H 0.000000 7 H -0.000013 8 H -0.000003 9 H 0.000000 10 C -0.000110 11 H 0.001005 12 H -0.000361 13 C 0.019449 14 H -0.003478 15 H -0.000401 16 C 0.005921 17 S 0.157578 18 O -0.038362 19 O 8.408449 Mulliken charges: 1 1 C -0.132070 2 C -0.154740 3 C 0.186139 4 C -0.153054 5 C -0.115923 6 H 0.143367 7 H 0.142180 8 H 0.141465 9 H 0.146421 10 C -0.551459 11 H 0.174879 12 H 0.186262 13 C -0.315629 14 H 0.188073 15 H 0.177277 16 C 0.164551 17 S 0.823664 18 O -0.519544 19 O -0.531860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011297 2 C -0.012560 3 C 0.186139 4 C -0.011588 5 C 0.030498 10 C -0.190318 13 C 0.049722 16 C 0.164551 17 S 0.823664 18 O -0.519544 19 O -0.531860 APT charges: 1 1 C -0.413625 2 C -0.593437 3 C -0.312261 4 C -0.596899 5 C -0.404289 6 H 0.739505 7 H 0.562226 8 H 0.506382 9 H 0.707101 10 C -0.854761 11 H 0.526020 12 H 0.457237 13 C -0.644638 14 H 0.454845 15 H 0.587952 16 C -0.426760 17 S 0.430715 18 O -0.371378 19 O -0.353935 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.325879 2 C -0.031210 3 C -0.312261 4 C -0.090517 5 C 0.302812 10 C 0.128496 13 C 0.398159 16 C -0.426760 17 S 0.430715 18 O -0.371378 19 O -0.353935 Electronic spatial extent (au): = 1796.1061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9065 Y= 0.8186 Z= 2.8262 Tot= 4.1358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0676 YY= -64.7672 ZZ= -71.7210 XY= -0.0458 XZ= -7.8923 YZ= -3.4430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7844 YY= 3.0847 ZZ= -3.8691 XY= -0.0458 XZ= -7.8923 YZ= -3.4430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9290 YYY= 7.9229 ZZZ= -1.5055 XYY= 6.2531 XXY= -11.6835 XXZ= -9.6441 XZZ= -6.6190 YZZ= 3.8849 YYZ= 4.3355 XYZ= -0.9449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1337.7241 YYYY= -550.3508 ZZZZ= -357.0449 XXXY= -1.5329 XXXZ= -33.3184 YYYX= -8.2031 YYYZ= -13.9673 ZZZX= -6.3721 ZZZY= -1.1974 XXYY= -329.9298 XXZZ= -287.0160 YYZZ= -157.3864 XXYZ= -1.3690 YYXZ= -14.1996 ZZXY= -3.7529 N-N= 6.927678917142D+02 E-N=-3.402546213420D+03 KE= 8.524910215386D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 295.600 0.216 250.760 -19.462 -3.686 145.321 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 -0.000001285 -0.000009468 -0.000003111 2 6 -0.000006100 0.000002721 0.000007129 3 6 0.000008319 -0.000002891 -0.000030169 4 6 -0.000012390 0.000003592 0.000004371 5 6 0.000010017 0.000009236 -0.000004896 6 1 0.000000156 -0.000000186 -0.000000523 7 1 0.000003102 0.000001886 0.000003498 8 1 -0.000001062 -0.000000175 -0.000001585 9 1 -0.000000301 -0.000000055 -0.000001895 10 6 -0.000014308 -0.000026685 0.000031274 11 1 0.000010421 -0.000000702 0.000011182 12 1 -0.000007822 0.000002029 -0.000011570 13 6 -0.000024780 0.000000158 -0.000038616 14 1 0.000005493 0.000000924 -0.000007964 15 1 0.000018479 0.000003061 0.000009230 16 6 0.000020277 0.000011680 0.000028515 17 16 -0.000012860 -0.000064958 0.000039404 18 8 0.000015918 -0.000011730 -0.000028305 19 8 -0.000011275 0.000081562 -0.000005968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081562 RMS 0.000019593 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084449 RMS 0.000011412 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00915 0.00385 0.00883 0.01004 0.01173 Eigenvalues --- 0.01403 0.01681 0.01886 0.02042 0.02121 Eigenvalues --- 0.02277 0.02454 0.02599 0.02703 0.02801 Eigenvalues --- 0.03394 0.04255 0.05183 0.05936 0.06706 Eigenvalues --- 0.07901 0.08337 0.11144 0.11216 0.11299 Eigenvalues --- 0.11889 0.12552 0.12779 0.16126 0.17133 Eigenvalues --- 0.18918 0.19208 0.19966 0.28232 0.30624 Eigenvalues --- 0.34283 0.35388 0.36103 0.36127 0.36272 Eigenvalues --- 0.36378 0.36395 0.36720 0.36804 0.39125 Eigenvalues --- 0.43949 0.44347 0.48211 0.51087 0.52748 Eigenvalues --- 0.56362 Eigenvectors required to have negative eigenvalues: R18 R14 D38 D37 D21 1 -0.64220 -0.49187 0.28110 0.24886 -0.22919 R19 D18 A21 D22 A25 1 -0.17026 -0.15593 0.10498 -0.08800 -0.08575 RFO step: Lambda0=3.153848183D-09 Lambda=-1.30941256D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033890 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57750 0.00000 0.00000 0.00002 0.00002 2.57753 R2 2.69858 -0.00001 0.00000 -0.00006 -0.00006 2.69852 R3 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R4 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R5 2.72246 0.00000 0.00000 -0.00002 -0.00002 2.72243 R6 2.70362 -0.00001 0.00000 -0.00006 -0.00006 2.70356 R7 2.65068 0.00002 0.00000 0.00012 0.00012 2.65081 R8 2.75720 0.00001 0.00000 -0.00004 -0.00004 2.75716 R9 2.58734 0.00001 0.00000 0.00004 0.00004 2.58739 R10 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R11 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R12 2.05402 0.00000 0.00000 0.00001 0.00001 2.05403 R13 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R14 4.39590 0.00000 0.00000 -0.00063 -0.00063 4.39527 R15 2.03992 -0.00001 0.00000 -0.00004 -0.00004 2.03989 R16 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 R17 2.60610 0.00001 0.00000 0.00007 0.00007 2.60617 R18 4.42829 0.00001 0.00000 -0.00022 -0.00022 4.42807 R19 4.30270 -0.00001 0.00000 -0.00110 -0.00110 4.30159 R20 2.79711 0.00003 0.00000 0.00007 0.00007 2.79718 R21 2.85541 0.00008 0.00000 0.00023 0.00023 2.85564 A1 2.09139 0.00000 0.00000 -0.00002 -0.00002 2.09137 A2 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A3 2.08769 0.00000 0.00000 0.00002 0.00002 2.08771 A4 2.10625 0.00000 0.00000 -0.00003 -0.00003 2.10622 A5 2.11825 0.00000 0.00000 0.00003 0.00003 2.11828 A6 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 A7 2.09425 -0.00001 0.00000 -0.00006 -0.00006 2.09419 A8 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 A9 2.12039 0.00001 0.00000 0.00008 0.00008 2.12046 A10 2.12132 0.00000 0.00000 0.00002 0.00002 2.12133 A11 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 A12 2.09879 0.00000 0.00000 -0.00002 -0.00002 2.09878 A13 2.11174 0.00000 0.00000 -0.00001 -0.00001 2.11173 A14 2.08088 0.00000 0.00000 0.00001 0.00001 2.08089 A15 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A16 2.05954 0.00000 0.00000 -0.00007 -0.00007 2.05947 A17 2.11303 0.00000 0.00000 -0.00006 -0.00006 2.11297 A18 1.73552 -0.00001 0.00000 -0.00005 -0.00005 1.73546 A19 2.00164 0.00000 0.00000 0.00002 0.00002 2.00166 A20 1.82919 0.00001 0.00000 0.00024 0.00024 1.82943 A21 1.58613 -0.00001 0.00000 0.00005 0.00005 1.58618 A22 2.02167 0.00000 0.00000 0.00002 0.00002 2.02169 A23 2.15286 0.00001 0.00000 0.00004 0.00004 2.15290 A24 2.09609 -0.00001 0.00000 -0.00015 -0.00015 2.09594 A25 1.82845 0.00002 0.00000 0.00064 0.00064 1.82909 A26 1.74830 0.00000 0.00000 0.00035 0.00035 1.74865 A27 2.07115 0.00000 0.00000 -0.00001 -0.00001 2.07114 A28 2.09115 -0.00001 0.00000 -0.00009 -0.00009 2.09106 A29 2.11647 0.00002 0.00000 0.00008 0.00008 2.11655 A30 1.86163 0.00000 0.00000 0.00004 0.00004 1.86166 A31 1.65805 0.00001 0.00000 0.00008 0.00008 1.65813 A32 2.03136 -0.00002 0.00000 -0.00009 -0.00009 2.03127 A33 2.02375 -0.00001 0.00000 -0.00017 -0.00017 2.02358 A34 2.00835 0.00000 0.00000 0.00016 0.00016 2.00851 D1 -3.12048 0.00000 0.00000 -0.00002 -0.00002 -3.12050 D2 0.04163 0.00000 0.00000 -0.00008 -0.00008 0.04156 D3 0.00414 0.00000 0.00000 -0.00002 -0.00002 0.00412 D4 -3.11693 0.00000 0.00000 -0.00008 -0.00008 -3.11702 D5 -0.00714 0.00000 0.00000 -0.00012 -0.00012 -0.00726 D6 3.12153 0.00000 0.00000 -0.00013 -0.00013 3.12140 D7 -3.13192 0.00000 0.00000 -0.00011 -0.00011 -3.13203 D8 -0.00325 0.00000 0.00000 -0.00012 -0.00012 -0.00338 D9 -0.03572 0.00000 0.00000 0.00029 0.00029 -0.03543 D10 -3.07771 0.00001 0.00000 0.00056 0.00056 -3.07715 D11 3.12585 0.00000 0.00000 0.00023 0.00023 3.12608 D12 0.08386 0.00001 0.00000 0.00050 0.00050 0.08436 D13 2.98387 0.00000 0.00000 0.00022 0.00022 2.98408 D14 -0.16600 0.00001 0.00000 0.00028 0.00028 -0.16572 D15 0.03762 0.00000 0.00000 0.00013 0.00013 0.03775 D16 -3.11224 0.00000 0.00000 0.00019 0.00019 -3.11205 D17 0.17300 0.00001 0.00000 0.00039 0.00039 0.17339 D18 2.80430 0.00001 0.00000 0.00015 0.00015 2.80445 D19 -1.78952 0.00000 0.00000 0.00016 0.00016 -1.78936 D20 3.11135 0.00001 0.00000 0.00047 0.00047 3.11182 D21 -0.54054 0.00001 0.00000 0.00023 0.00023 -0.54031 D22 1.14883 0.00000 0.00000 0.00024 0.00024 1.14907 D23 -0.00375 0.00000 0.00000 -0.00031 -0.00031 -0.00406 D24 3.03674 -0.00001 0.00000 -0.00059 -0.00059 3.03614 D25 -2.94689 -0.00001 0.00000 -0.00038 -0.00038 -2.94727 D26 0.09359 -0.00001 0.00000 -0.00067 -0.00067 0.09293 D27 -0.03335 0.00000 0.00000 0.00009 0.00009 -0.03326 D28 3.12124 0.00000 0.00000 0.00010 0.00010 3.12134 D29 3.11668 0.00000 0.00000 0.00003 0.00003 3.11671 D30 -0.01192 0.00000 0.00000 0.00004 0.00004 -0.01188 D31 0.82216 0.00000 0.00000 -0.00034 -0.00034 0.82182 D32 -1.26290 0.00001 0.00000 -0.00028 -0.00028 -1.26318 D33 -1.31461 0.00000 0.00000 -0.00033 -0.00033 -1.31494 D34 2.88351 0.00001 0.00000 -0.00027 -0.00027 2.88324 D35 2.94654 0.00000 0.00000 -0.00040 -0.00040 2.94614 D36 0.86148 0.00001 0.00000 -0.00034 -0.00034 0.86114 D37 -2.88469 0.00000 0.00000 0.00018 0.00018 -2.88450 D38 0.35916 0.00001 0.00000 0.00046 0.00046 0.35962 D39 0.08003 -0.00001 0.00000 -0.00047 -0.00047 0.07956 D40 -2.95931 -0.00001 0.00000 -0.00019 -0.00019 -2.95950 D41 2.06584 0.00001 0.00000 0.00050 0.00050 2.06634 D42 -0.97350 0.00001 0.00000 0.00078 0.00078 -0.97272 D43 2.65728 -0.00001 0.00000 -0.00050 -0.00050 2.65678 D44 0.47494 -0.00001 0.00000 -0.00075 -0.00075 0.47419 D45 0.43714 0.00001 0.00000 0.00051 0.00051 0.43765 D46 -0.08536 0.00001 0.00000 0.00044 0.00044 -0.08492 D47 -1.50700 0.00000 0.00000 0.00045 0.00045 -1.50655 D48 -2.02950 0.00000 0.00000 0.00038 0.00038 -2.02911 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001176 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-6.389370D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.364 -DE/DX = 0.0 ! ! R2 R(1,5) 1.428 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,16) 1.4407 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4307 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4027 -DE/DX = 0.0 ! ! R8 R(3,16) 1.459 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3692 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0863 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0866 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0869 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0848 -DE/DX = 0.0 ! ! R14 R(10,17) 2.3262 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0857 -DE/DX = 0.0 ! ! R17 R(13,16) 1.3791 -DE/DX = 0.0 ! ! R18 R(13,19) 2.3433 -DE/DX = 0.0 ! ! R19 R(14,19) 2.2769 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4802 -DE/DX = 0.0 ! ! R21 R(17,19) 1.511 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 119.8279 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.549 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.6161 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6792 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.3669 -DE/DX = 0.0 ! ! A6 A(7,2,16) 117.9438 -DE/DX = 0.0 ! ! A7 A(4,3,10) 119.9917 -DE/DX = 0.0 ! ! A8 A(4,3,16) 117.5324 -DE/DX = 0.0 ! ! A9 A(10,3,16) 121.4891 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5424 -DE/DX = 0.0 ! ! A11 A(3,4,8) 118.2038 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.2521 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.9939 -DE/DX = 0.0 ! ! A14 A(1,5,9) 119.2255 -DE/DX = 0.0 ! ! A15 A(4,5,9) 119.7765 -DE/DX = 0.0 ! ! A16 A(3,10,11) 118.0029 -DE/DX = 0.0 ! ! A17 A(3,10,12) 121.0676 -DE/DX = 0.0 ! ! A18 A(3,10,17) 99.4379 -DE/DX = 0.0 ! ! A19 A(11,10,12) 114.6853 -DE/DX = 0.0 ! ! A20 A(11,10,17) 104.8049 -DE/DX = 0.0 ! ! A21 A(12,10,17) 90.8787 -DE/DX = 0.0 ! ! A22 A(14,13,15) 115.8332 -DE/DX = 0.0 ! ! A23 A(14,13,16) 123.3496 -DE/DX = 0.0 ! ! A24 A(15,13,16) 120.0972 -DE/DX = 0.0 ! ! A25 A(15,13,19) 104.7623 -DE/DX = 0.0 ! ! A26 A(16,13,19) 100.1703 -DE/DX = 0.0 ! ! A27 A(2,16,3) 118.668 -DE/DX = 0.0 ! ! A28 A(2,16,13) 119.8139 -DE/DX = 0.0 ! ! A29 A(3,16,13) 121.2649 -DE/DX = 0.0 ! ! A30 A(10,17,18) 106.6634 -DE/DX = 0.0 ! ! A31 A(10,17,19) 94.9995 -DE/DX = 0.0 ! ! A32 A(18,17,19) 116.3886 -DE/DX = 0.0 ! ! A33 A(13,19,17) 115.9522 -DE/DX = 0.0 ! ! A34 A(14,19,17) 115.0699 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -178.7904 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) 2.3852 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.2373 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) -178.5871 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.4093 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 178.8504 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.446 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) -0.1864 -DE/DX = 0.0 ! ! D9 D(1,2,16,3) -2.0467 -DE/DX = 0.0 ! ! D10 D(1,2,16,13) -176.3398 -DE/DX = 0.0 ! ! D11 D(7,2,16,3) 179.0978 -DE/DX = 0.0 ! ! D12 D(7,2,16,13) 4.8048 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) 170.963 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) -9.5109 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 2.1557 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) -178.3182 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) 9.9122 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) 160.6745 -DE/DX = 0.0 ! ! D19 D(4,3,10,17) -102.5317 -DE/DX = 0.0 ! ! D20 D(16,3,10,11) 178.2669 -DE/DX = 0.0 ! ! D21 D(16,3,10,12) -30.9708 -DE/DX = 0.0 ! ! D22 D(16,3,10,17) 65.8231 -DE/DX = 0.0 ! ! D23 D(4,3,16,2) -0.2147 -DE/DX = 0.0 ! ! D24 D(4,3,16,13) 173.9921 -DE/DX = 0.0 ! ! D25 D(10,3,16,2) -168.8443 -DE/DX = 0.0 ! ! D26 D(10,3,16,13) 5.3625 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) -1.9107 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 178.8337 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) 178.5728 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.6828 -DE/DX = 0.0 ! ! D31 D(3,10,17,18) 47.1062 -DE/DX = 0.0 ! ! D32 D(3,10,17,19) -72.3591 -DE/DX = 0.0 ! ! D33 D(11,10,17,18) -75.3217 -DE/DX = 0.0 ! ! D34 D(11,10,17,19) 165.2131 -DE/DX = 0.0 ! ! D35 D(12,10,17,18) 168.8244 -DE/DX = 0.0 ! ! D36 D(12,10,17,19) 49.3591 -DE/DX = 0.0 ! ! D37 D(14,13,16,2) -165.2803 -DE/DX = 0.0 ! ! D38 D(14,13,16,3) 20.5783 -DE/DX = 0.0 ! ! D39 D(15,13,16,2) 4.5856 -DE/DX = 0.0 ! ! D40 D(15,13,16,3) -169.5557 -DE/DX = 0.0 ! ! D41 D(19,13,16,2) 118.3639 -DE/DX = 0.0 ! ! D42 D(19,13,16,3) -55.7774 -DE/DX = 0.0 ! ! D43 D(15,13,19,17) 152.2511 -DE/DX = 0.0 ! ! D44 D(16,13,19,17) 27.2119 -DE/DX = 0.0 ! ! D45 D(10,17,19,13) 25.0463 -DE/DX = 0.0 ! ! D46 D(10,17,19,14) -4.8905 -DE/DX = 0.0 ! ! D47 D(18,17,19,13) -86.3447 -DE/DX = 0.0 ! ! D48 D(18,17,19,14) -116.2815 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.794428 0.143723 -0.758443 2 6 0 1.932526 1.176567 -0.533203 3 6 0 0.524853 -0.285471 0.916632 4 6 0 1.435373 -1.344752 0.607179 5 6 0 2.535616 -1.136269 -0.180607 6 1 0 3.668986 0.281773 -1.387108 7 1 0 2.105563 2.151053 -0.981946 8 1 0 1.237707 -2.329164 1.021752 9 1 0 3.218623 -1.957091 -0.381798 10 6 0 -0.686721 -0.569028 1.564089 11 1 0 -0.830623 -1.570255 1.961936 12 1 0 -1.240582 0.207651 2.080605 13 6 0 -0.108382 2.063275 0.467518 14 1 0 -0.849320 2.104929 1.251454 15 1 0 0.013557 2.970132 -0.116883 16 6 0 0.783420 1.021481 0.321789 17 16 0 -2.130846 -0.438975 -0.254933 18 8 0 -1.509545 -1.221565 -1.346917 19 8 0 -2.052586 1.064992 -0.377933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363956 0.000000 3 C 2.853253 2.494217 0.000000 4 C 2.434648 2.811527 1.430694 0.000000 5 C 1.428026 2.416041 2.443554 1.369163 0.000000 6 H 1.085877 2.131925 3.938852 3.407608 2.179682 7 H 2.133978 1.086708 3.469855 3.898093 3.410803 8 H 3.421644 3.897539 2.167001 1.086282 2.133831 9 H 2.176057 3.390690 3.425877 2.129088 1.086612 10 C 4.245064 3.782353 1.402682 2.453713 3.707989 11 H 4.845532 4.626634 2.140244 2.649709 4.013776 12 H 4.934125 4.223672 2.171351 3.426613 4.602051 13 C 3.689711 2.439877 2.473721 3.743973 4.200937 14 H 4.600317 3.433005 2.777493 4.187507 4.900404 15 H 4.016644 2.659444 3.453770 4.600440 4.819478 16 C 2.445713 1.440662 1.459047 2.470941 2.824620 17 S 4.985116 4.381598 2.906693 3.779099 4.718857 18 O 4.553515 4.273292 3.184133 3.536412 4.210805 19 O 4.948441 3.989696 3.184783 4.352375 5.092748 6 7 8 9 10 6 H 0.000000 7 H 2.470355 0.000000 8 H 4.304732 4.984007 0.000000 9 H 2.495193 4.298363 2.456098 0.000000 10 C 5.329691 4.655962 2.663763 4.578745 0.000000 11 H 5.906995 5.579943 2.395387 4.694585 1.086943 12 H 6.011188 4.934847 3.701151 5.534803 1.084795 13 C 4.569671 2.647679 4.627381 5.287120 2.909633 14 H 5.540848 3.704259 4.906080 5.976260 2.697077 15 H 4.711996 2.407429 5.556759 5.883889 3.980165 16 C 3.434238 2.173412 3.452991 3.911156 2.496867 17 S 5.953096 5.018362 4.068155 5.562157 2.326210 18 O 5.392478 4.957496 3.792725 4.881396 3.094640 19 O 5.862444 4.339881 4.930055 6.076072 2.882197 11 12 13 14 15 11 H 0.000000 12 H 1.828414 0.000000 13 C 3.994679 2.706892 0.000000 14 H 3.743276 2.107188 1.079481 0.000000 15 H 5.064508 3.746081 1.085718 1.834524 0.000000 16 C 3.465878 2.802202 1.379088 2.168865 2.140645 17 S 2.808003 2.581750 3.297507 3.222260 4.029830 18 O 3.395737 3.723292 4.005697 4.272352 4.626354 19 O 3.729974 2.727415 2.343349 2.276888 2.822526 16 17 18 19 16 C 0.000000 17 S 3.310360 0.000000 18 O 3.615733 1.480166 0.000000 19 O 2.921375 1.511016 2.542079 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 2.794428 0.143723 -0.758443 2 6 0 1.932526 1.176567 -0.533203 3 6 0 0.524853 -0.285471 0.916632 4 6 0 1.435373 -1.344752 0.607179 5 6 0 2.535616 -1.136269 -0.180607 6 1 0 3.668986 0.281773 -1.387108 7 1 0 2.105563 2.151053 -0.981946 8 1 0 1.237707 -2.329164 1.021752 9 1 0 3.218623 -1.957091 -0.381798 10 6 0 -0.686721 -0.569028 1.564089 11 1 0 -0.830623 -1.570255 1.961936 12 1 0 -1.240582 0.207651 2.080605 13 6 0 -0.108382 2.063275 0.467518 14 1 0 -0.849320 2.104929 1.251454 15 1 0 0.013557 2.970132 -0.116883 16 6 0 0.783420 1.021481 0.321789 17 16 0 -2.130846 -0.438975 -0.254933 18 8 0 -1.509545 -1.221565 -1.346917 19 8 0 -2.052586 1.064992 -0.377933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519719 0.7846155 0.6832022 1|1| IMPERIAL COLLEGE-CHWS-121|FTS|RB3LYP|6-31G(d)|C8H8O2S1|EB1613|30- Nov-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity integral=grid=ultrafine||Title Card Required||0,1|C,2.794428,0.1 43723,-0.758443|C,1.932526,1.176567,-0.533203|C,0.524853,-0.285471,0.9 16632|C,1.435373,-1.344752,0.607179|C,2.535616,-1.136269,-0.180607|H,3 .668986,0.281773,-1.387108|H,2.105563,2.151053,-0.981946|H,1.237707,-2 .329164,1.021752|H,3.218623,-1.957091,-0.381798|C,-0.686721,-0.569028, 1.564089|H,-0.830623,-1.570255,1.961936|H,-1.240582,0.207651,2.080605| C,-0.108382,2.063275,0.467518|H,-0.84932,2.104929,1.251454|H,0.013557, 2.970132,-0.116883|C,0.78342,1.021481,0.321789|S,-2.130846,-0.438975,- 0.254933|O,-1.509545,-1.221565,-1.346917|O,-2.052586,1.064992,-0.37793 3||Version=EM64W-G09RevD.01|State=1-A|HF=-858.1987471|RMSD=8.130e-009| RMSF=1.959e-005|Dipole=1.1434879,0.3220581,1.11191|Polar=0.,0.,0.,0.,0 .,0.|Quadrupole=0.5831522,2.2934092,-2.8765614,-0.0340349,-5.8677593,- 2.5597686|PG=C01 [X(C8H8O2S1)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 8 minutes 39.0 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 30 16:27:00 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\DielsAlder2_TS_found_631Gd_reopt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.794428,0.143723,-0.758443 C,0,1.932526,1.176567,-0.533203 C,0,0.524853,-0.285471,0.916632 C,0,1.435373,-1.344752,0.607179 C,0,2.535616,-1.136269,-0.180607 H,0,3.668986,0.281773,-1.387108 H,0,2.105563,2.151053,-0.981946 H,0,1.237707,-2.329164,1.021752 H,0,3.218623,-1.957091,-0.381798 C,0,-0.686721,-0.569028,1.564089 H,0,-0.830623,-1.570255,1.961936 H,0,-1.240582,0.207651,2.080605 C,0,-0.108382,2.063275,0.467518 H,0,-0.84932,2.104929,1.251454 H,0,0.013557,2.970132,-0.116883 C,0,0.78342,1.021481,0.321789 S,0,-2.130846,-0.438975,-0.254933 O,0,-1.509545,-1.221565,-1.346917 O,0,-2.052586,1.064992,-0.377933 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.364 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.428 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.4407 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4307 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4027 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.459 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3692 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0863 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0848 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.3262 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0857 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.3791 calculate D2E/DX2 analytically ! ! R18 R(13,19) 2.3433 calculate D2E/DX2 analytically ! ! R19 R(14,19) 2.2769 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.4802 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.511 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.8279 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.549 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 119.6161 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6792 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 121.3669 calculate D2E/DX2 analytically ! ! A6 A(7,2,16) 117.9438 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 119.9917 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 117.5324 calculate D2E/DX2 analytically ! ! A9 A(10,3,16) 121.4891 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.5424 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 118.2038 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.2521 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.9939 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 119.2255 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 119.7765 calculate D2E/DX2 analytically ! ! A16 A(3,10,11) 118.0029 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 121.0676 calculate D2E/DX2 analytically ! ! A18 A(3,10,17) 99.4379 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 114.6853 calculate D2E/DX2 analytically ! ! A20 A(11,10,17) 104.8049 calculate D2E/DX2 analytically ! ! A21 A(12,10,17) 90.8787 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 115.8332 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 123.3496 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 120.0972 calculate D2E/DX2 analytically ! ! A25 A(15,13,19) 104.7623 calculate D2E/DX2 analytically ! ! A26 A(16,13,19) 100.1703 calculate D2E/DX2 analytically ! ! A27 A(2,16,3) 118.668 calculate D2E/DX2 analytically ! ! A28 A(2,16,13) 119.8139 calculate D2E/DX2 analytically ! ! A29 A(3,16,13) 121.2649 calculate D2E/DX2 analytically ! ! A30 A(10,17,18) 106.6634 calculate D2E/DX2 analytically ! ! A31 A(10,17,19) 94.9995 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 116.3886 calculate D2E/DX2 analytically ! ! A33 A(13,19,17) 115.9522 calculate D2E/DX2 analytically ! ! A34 A(14,19,17) 115.0699 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) -178.7904 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) 2.3852 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) 0.2373 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,16) -178.5871 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.4093 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 178.8504 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) -179.446 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) -0.1864 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,3) -2.0467 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,13) -176.3398 calculate D2E/DX2 analytically ! ! D11 D(7,2,16,3) 179.0978 calculate D2E/DX2 analytically ! ! D12 D(7,2,16,13) 4.8048 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) 170.963 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) -9.5109 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) 2.1557 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) -178.3182 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) 9.9122 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) 160.6745 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,17) -102.5317 calculate D2E/DX2 analytically ! ! D20 D(16,3,10,11) 178.2669 calculate D2E/DX2 analytically ! ! D21 D(16,3,10,12) -30.9708 calculate D2E/DX2 analytically ! ! D22 D(16,3,10,17) 65.8231 calculate D2E/DX2 analytically ! ! D23 D(4,3,16,2) -0.2147 calculate D2E/DX2 analytically ! ! D24 D(4,3,16,13) 173.9921 calculate D2E/DX2 analytically ! ! D25 D(10,3,16,2) -168.8443 calculate D2E/DX2 analytically ! ! D26 D(10,3,16,13) 5.3625 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,1) -1.9107 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 178.8337 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,1) 178.5728 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.6828 calculate D2E/DX2 analytically ! ! D31 D(3,10,17,18) 47.1062 calculate D2E/DX2 analytically ! ! D32 D(3,10,17,19) -72.3591 calculate D2E/DX2 analytically ! ! D33 D(11,10,17,18) -75.3217 calculate D2E/DX2 analytically ! ! D34 D(11,10,17,19) 165.2131 calculate D2E/DX2 analytically ! ! D35 D(12,10,17,18) 168.8244 calculate D2E/DX2 analytically ! ! D36 D(12,10,17,19) 49.3591 calculate D2E/DX2 analytically ! ! D37 D(14,13,16,2) -165.2803 calculate D2E/DX2 analytically ! ! D38 D(14,13,16,3) 20.5783 calculate D2E/DX2 analytically ! ! D39 D(15,13,16,2) 4.5856 calculate D2E/DX2 analytically ! ! D40 D(15,13,16,3) -169.5557 calculate D2E/DX2 analytically ! ! D41 D(19,13,16,2) 118.3639 calculate D2E/DX2 analytically ! ! D42 D(19,13,16,3) -55.7774 calculate D2E/DX2 analytically ! ! D43 D(15,13,19,17) 152.2511 calculate D2E/DX2 analytically ! ! D44 D(16,13,19,17) 27.2119 calculate D2E/DX2 analytically ! ! D45 D(10,17,19,13) 25.0463 calculate D2E/DX2 analytically ! ! D46 D(10,17,19,14) -4.8905 calculate D2E/DX2 analytically ! ! D47 D(18,17,19,13) -86.3447 calculate D2E/DX2 analytically ! ! D48 D(18,17,19,14) -116.2815 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 2.794428 0.143723 -0.758443 2 6 0 1.932526 1.176567 -0.533203 3 6 0 0.524853 -0.285471 0.916632 4 6 0 1.435373 -1.344752 0.607179 5 6 0 2.535616 -1.136269 -0.180607 6 1 0 3.668986 0.281773 -1.387108 7 1 0 2.105563 2.151053 -0.981946 8 1 0 1.237707 -2.329164 1.021752 9 1 0 3.218623 -1.957091 -0.381798 10 6 0 -0.686721 -0.569028 1.564089 11 1 0 -0.830623 -1.570255 1.961936 12 1 0 -1.240582 0.207651 2.080605 13 6 0 -0.108382 2.063275 0.467518 14 1 0 -0.849320 2.104929 1.251454 15 1 0 0.013557 2.970132 -0.116883 16 6 0 0.783420 1.021481 0.321789 17 16 0 -2.130846 -0.438975 -0.254933 18 8 0 -1.509545 -1.221565 -1.346917 19 8 0 -2.052586 1.064992 -0.377933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363956 0.000000 3 C 2.853253 2.494217 0.000000 4 C 2.434648 2.811527 1.430694 0.000000 5 C 1.428026 2.416041 2.443554 1.369163 0.000000 6 H 1.085877 2.131925 3.938852 3.407608 2.179682 7 H 2.133978 1.086708 3.469855 3.898093 3.410803 8 H 3.421644 3.897539 2.167001 1.086282 2.133831 9 H 2.176057 3.390690 3.425877 2.129088 1.086612 10 C 4.245064 3.782353 1.402682 2.453713 3.707989 11 H 4.845532 4.626634 2.140244 2.649709 4.013776 12 H 4.934125 4.223672 2.171351 3.426613 4.602051 13 C 3.689711 2.439877 2.473721 3.743973 4.200937 14 H 4.600317 3.433005 2.777493 4.187507 4.900404 15 H 4.016644 2.659444 3.453770 4.600440 4.819478 16 C 2.445713 1.440662 1.459047 2.470941 2.824620 17 S 4.985116 4.381598 2.906693 3.779099 4.718857 18 O 4.553515 4.273292 3.184133 3.536412 4.210805 19 O 4.948441 3.989696 3.184783 4.352375 5.092748 6 7 8 9 10 6 H 0.000000 7 H 2.470355 0.000000 8 H 4.304732 4.984007 0.000000 9 H 2.495193 4.298363 2.456098 0.000000 10 C 5.329691 4.655962 2.663763 4.578745 0.000000 11 H 5.906995 5.579943 2.395387 4.694585 1.086943 12 H 6.011188 4.934847 3.701151 5.534803 1.084795 13 C 4.569671 2.647679 4.627381 5.287120 2.909633 14 H 5.540848 3.704259 4.906080 5.976260 2.697077 15 H 4.711996 2.407429 5.556759 5.883889 3.980165 16 C 3.434238 2.173412 3.452991 3.911156 2.496867 17 S 5.953096 5.018362 4.068155 5.562157 2.326210 18 O 5.392478 4.957496 3.792725 4.881396 3.094640 19 O 5.862444 4.339881 4.930055 6.076072 2.882197 11 12 13 14 15 11 H 0.000000 12 H 1.828414 0.000000 13 C 3.994679 2.706892 0.000000 14 H 3.743276 2.107188 1.079481 0.000000 15 H 5.064508 3.746081 1.085718 1.834524 0.000000 16 C 3.465878 2.802202 1.379088 2.168865 2.140645 17 S 2.808003 2.581750 3.297507 3.222260 4.029830 18 O 3.395737 3.723292 4.005697 4.272352 4.626354 19 O 3.729974 2.727415 2.343349 2.276888 2.822526 16 17 18 19 16 C 0.000000 17 S 3.310360 0.000000 18 O 3.615733 1.480166 0.000000 19 O 2.921375 1.511016 2.542079 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 2.794428 0.143723 -0.758443 2 6 0 1.932526 1.176567 -0.533203 3 6 0 0.524853 -0.285471 0.916632 4 6 0 1.435373 -1.344752 0.607179 5 6 0 2.535616 -1.136269 -0.180607 6 1 0 3.668986 0.281773 -1.387108 7 1 0 2.105563 2.151053 -0.981946 8 1 0 1.237707 -2.329164 1.021752 9 1 0 3.218623 -1.957091 -0.381798 10 6 0 -0.686721 -0.569028 1.564089 11 1 0 -0.830623 -1.570255 1.961936 12 1 0 -1.240582 0.207651 2.080605 13 6 0 -0.108382 2.063275 0.467518 14 1 0 -0.849320 2.104929 1.251454 15 1 0 0.013557 2.970132 -0.116883 16 6 0 0.783420 1.021481 0.321789 17 16 0 -2.130846 -0.438975 -0.254933 18 8 0 -1.509545 -1.221565 -1.346917 19 8 0 -2.052586 1.064992 -0.377933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519719 0.7846155 0.6832022 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 692.7678917142 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\DielsAlder2_TS_found_631Gd_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.198747117 A.U. after 1 cycles NFock= 1 Conv=0.82D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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. Keep R1 ints in memory in canonical form, NReq=151239603. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 3.79D+02 1.24D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 5.89D+01 1.34D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 9.79D-01 1.53D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 4.17D-03 1.20D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 7.86D-06 4.04D-04. 53 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.19D-08 1.48D-05. 5 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.00D-11 2.69D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 6.86D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 346 with 60 vectors. Isotropic polarizability for W= 0.000000 117.81 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) (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) (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) (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) (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) (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 -- -89.01804 -19.15014 -19.13053 -10.23279 -10.22723 Alpha occ. eigenvalues -- -10.22022 -10.21352 -10.21282 -10.21148 -10.20659 Alpha occ. eigenvalues -- -10.20612 -8.05728 -6.02146 -6.02027 -6.01617 Alpha occ. eigenvalues -- -1.06032 -0.97058 -0.87949 -0.80104 -0.78960 Alpha occ. eigenvalues -- -0.71751 -0.67457 -0.61315 -0.60428 -0.57490 Alpha occ. eigenvalues -- -0.52225 -0.50378 -0.48188 -0.44680 -0.44290 Alpha occ. eigenvalues -- -0.44034 -0.43139 -0.42304 -0.41723 -0.41168 Alpha occ. eigenvalues -- -0.37693 -0.36897 -0.35534 -0.31796 -0.30095 Alpha occ. eigenvalues -- -0.28761 -0.27987 -0.26284 -0.21385 Alpha virt. eigenvalues -- -0.09798 -0.04511 0.00721 0.03427 0.08505 Alpha virt. eigenvalues -- 0.09298 0.09936 0.10203 0.11158 0.13957 Alpha virt. eigenvalues -- 0.15233 0.15853 0.16565 0.19025 0.20901 Alpha virt. eigenvalues -- 0.23901 0.26265 0.30014 0.30556 0.31765 Alpha virt. eigenvalues -- 0.33330 0.37689 0.38371 0.40674 0.44476 Alpha virt. eigenvalues -- 0.47197 0.48229 0.48541 0.50612 0.52084 Alpha virt. eigenvalues -- 0.55609 0.56059 0.57477 0.58681 0.59153 Alpha virt. eigenvalues -- 0.61165 0.61349 0.62294 0.62628 0.65186 Alpha virt. eigenvalues -- 0.65653 0.67403 0.69135 0.70843 0.77933 Alpha virt. eigenvalues -- 0.79740 0.81219 0.81280 0.82386 0.82704 Alpha virt. eigenvalues -- 0.83207 0.85406 0.86278 0.88150 0.89521 Alpha virt. eigenvalues -- 0.92318 0.93080 0.94321 0.96917 0.99581 Alpha virt. eigenvalues -- 1.00806 1.01938 1.02882 1.04948 1.06532 Alpha virt. eigenvalues -- 1.09397 1.10298 1.12938 1.16148 1.18235 Alpha virt. eigenvalues -- 1.18717 1.20881 1.23870 1.26917 1.30933 Alpha virt. eigenvalues -- 1.33423 1.36165 1.37839 1.43311 1.44144 Alpha virt. eigenvalues -- 1.46738 1.47642 1.49065 1.52412 1.65660 Alpha virt. eigenvalues -- 1.71802 1.73990 1.75449 1.80928 1.81304 Alpha virt. eigenvalues -- 1.82884 1.84044 1.85264 1.87296 1.89215 Alpha virt. eigenvalues -- 1.91457 1.92663 1.93593 1.94671 1.97252 Alpha virt. eigenvalues -- 1.98353 2.02671 2.05529 2.07646 2.07960 Alpha virt. eigenvalues -- 2.10051 2.15085 2.18119 2.20346 2.22873 Alpha virt. eigenvalues -- 2.23643 2.27384 2.29441 2.32368 2.33905 Alpha virt. eigenvalues -- 2.37330 2.50236 2.54070 2.59439 2.61869 Alpha virt. eigenvalues -- 2.63663 2.70697 2.71586 2.76042 2.79160 Alpha virt. eigenvalues -- 2.81152 2.81282 2.94479 3.12739 3.37227 Alpha virt. eigenvalues -- 3.69614 3.89967 3.96235 4.07533 4.11814 Alpha virt. eigenvalues -- 4.16380 4.21578 4.27367 4.37767 4.40986 Alpha virt. eigenvalues -- 4.71716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.885258 0.559035 -0.037188 -0.024135 0.476520 0.358980 2 C 0.559035 5.008753 -0.023567 -0.058710 -0.024676 -0.036415 3 C -0.037188 -0.023567 4.718007 0.455674 -0.012707 0.000781 4 C -0.024135 -0.058710 0.455674 4.997698 0.550956 0.004270 5 C 0.476520 -0.024676 -0.012707 0.550956 4.875334 -0.040883 6 H 0.358980 -0.036415 0.000781 0.004270 -0.040883 0.577116 7 H -0.041765 0.356556 0.004672 0.000355 0.004653 -0.005569 8 H 0.004514 0.000418 -0.039926 0.357639 -0.042445 -0.000170 9 H -0.041579 0.004461 0.003797 -0.037109 0.357728 -0.004711 10 C -0.000420 0.011596 0.439363 -0.086094 0.007871 0.000008 11 H 0.000007 -0.000138 -0.026468 -0.006835 0.000247 0.000000 12 H 0.000007 -0.000094 -0.020407 0.004574 -0.000204 0.000000 13 C 0.008144 -0.077286 -0.053477 0.011792 -0.000394 -0.000212 14 H -0.000225 0.004743 -0.010273 -0.000099 0.000012 0.000002 15 H 0.000182 -0.006581 0.004105 -0.000195 0.000020 -0.000013 16 C -0.015491 0.437349 0.439564 -0.017826 -0.035905 0.003448 17 S 0.000308 -0.000131 -0.010148 -0.003505 -0.000374 0.000000 18 O -0.000079 -0.000253 -0.000656 0.004847 0.000139 0.000000 19 O -0.000004 -0.000318 -0.017283 -0.000241 0.000034 0.000000 7 8 9 10 11 12 1 C -0.041765 0.004514 -0.041579 -0.000420 0.000007 0.000007 2 C 0.356556 0.000418 0.004461 0.011596 -0.000138 -0.000094 3 C 0.004672 -0.039926 0.003797 0.439363 -0.026468 -0.020407 4 C 0.000355 0.357639 -0.037109 -0.086094 -0.006835 0.004574 5 C 0.004653 -0.042445 0.357728 0.007871 0.000247 -0.000204 6 H -0.005569 -0.000170 -0.004711 0.000008 0.000000 0.000000 7 H 0.583641 0.000016 -0.000179 -0.000133 0.000002 -0.000005 8 H 0.000016 0.582569 -0.005788 -0.009579 0.006524 0.000016 9 H -0.000179 -0.005788 0.576368 -0.000205 -0.000013 0.000002 10 C -0.000133 -0.009579 -0.000205 5.577635 0.351439 0.340474 11 H 0.000002 0.006524 -0.000013 0.351439 0.535361 -0.031863 12 H -0.000005 0.000016 0.000002 0.340474 -0.031863 0.540828 13 C -0.009298 -0.000158 0.000008 -0.042661 0.000267 0.005818 14 H 0.000043 -0.000006 0.000000 0.005524 -0.000049 0.005316 15 H 0.006599 0.000002 0.000000 0.000278 0.000001 -0.000081 16 C -0.041757 0.004759 0.000805 -0.061278 0.004851 -0.009207 17 S 0.000000 0.000174 -0.000002 0.038734 -0.009332 -0.021957 18 O 0.000000 -0.000023 -0.000005 -0.020985 0.000117 0.000882 19 O -0.000013 -0.000003 0.000000 -0.000110 0.001005 -0.000361 13 14 15 16 17 18 1 C 0.008144 -0.000225 0.000182 -0.015491 0.000308 -0.000079 2 C -0.077286 0.004743 -0.006581 0.437349 -0.000131 -0.000253 3 C -0.053477 -0.010273 0.004105 0.439564 -0.010148 -0.000656 4 C 0.011792 -0.000099 -0.000195 -0.017826 -0.003505 0.004847 5 C -0.000394 0.000012 0.000020 -0.035905 -0.000374 0.000139 6 H -0.000212 0.000002 -0.000013 0.003448 0.000000 0.000000 7 H -0.009298 0.000043 0.006599 -0.041757 0.000000 0.000000 8 H -0.000158 -0.000006 0.000002 0.004759 0.000174 -0.000023 9 H 0.000008 0.000000 0.000000 0.000805 -0.000002 -0.000005 10 C -0.042661 0.005524 0.000278 -0.061278 0.038734 -0.020985 11 H 0.000267 -0.000049 0.000001 0.004851 -0.009332 0.000117 12 H 0.005818 0.005316 -0.000081 -0.009207 -0.021957 0.000882 13 C 5.249437 0.351049 0.355468 0.500249 -0.002796 0.000233 14 H 0.351049 0.513609 -0.034662 -0.017947 -0.001676 0.000043 15 H 0.355468 -0.034662 0.521211 -0.023336 0.000128 -0.000001 16 C 0.500249 -0.017947 -0.023336 4.671021 -0.008930 -0.000840 17 S -0.002796 -0.001676 0.000128 -0.008930 14.773251 0.265012 18 O 0.000233 0.000043 -0.000001 -0.000840 0.265012 8.309475 19 O 0.019449 -0.003478 -0.000401 0.005921 0.157578 -0.038362 19 1 C -0.000004 2 C -0.000318 3 C -0.017283 4 C -0.000241 5 C 0.000034 6 H 0.000000 7 H -0.000013 8 H -0.000003 9 H 0.000000 10 C -0.000110 11 H 0.001005 12 H -0.000361 13 C 0.019449 14 H -0.003478 15 H -0.000401 16 C 0.005921 17 S 0.157578 18 O -0.038362 19 O 8.408449 Mulliken charges: 1 1 C -0.132069 2 C -0.154741 3 C 0.186139 4 C -0.153054 5 C -0.115923 6 H 0.143367 7 H 0.142180 8 H 0.141466 9 H 0.146421 10 C -0.551457 11 H 0.174879 12 H 0.186262 13 C -0.315630 14 H 0.188074 15 H 0.177277 16 C 0.164551 17 S 0.823666 18 O -0.519545 19 O -0.531861 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011298 2 C -0.012560 3 C 0.186139 4 C -0.011589 5 C 0.030497 10 C -0.190317 13 C 0.049721 16 C 0.164551 17 S 0.823666 18 O -0.519545 19 O -0.531861 APT charges: 1 1 C -0.072160 2 C 0.035693 3 C 0.187881 4 C -0.138481 5 C 0.164253 6 H 0.022135 7 H 0.024140 8 H 0.021752 9 H 0.021259 10 C -0.282363 11 H 0.036912 12 H 0.041444 13 C 0.151710 14 H 0.053377 15 H 0.036056 16 C -0.159737 17 S 0.783275 18 O -0.472352 19 O -0.454793 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.050025 2 C 0.059833 3 C 0.187881 4 C -0.116730 5 C 0.185512 10 C -0.204007 13 C 0.241143 16 C -0.159737 17 S 0.783275 18 O -0.472352 19 O -0.454793 Electronic spatial extent (au): = 1796.1061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9064 Y= 0.8186 Z= 2.8262 Tot= 4.1358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0676 YY= -64.7672 ZZ= -71.7210 XY= -0.0458 XZ= -7.8924 YZ= -3.4430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7844 YY= 3.0847 ZZ= -3.8691 XY= -0.0458 XZ= -7.8924 YZ= -3.4430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9291 YYY= 7.9229 ZZZ= -1.5055 XYY= 6.2531 XXY= -11.6835 XXZ= -9.6441 XZZ= -6.6190 YZZ= 3.8849 YYZ= 4.3355 XYZ= -0.9449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1337.7238 YYYY= -550.3509 ZZZZ= -357.0449 XXXY= -1.5329 XXXZ= -33.3184 YYYX= -8.2031 YYYZ= -13.9674 ZZZX= -6.3721 ZZZY= -1.1974 XXYY= -329.9298 XXZZ= -287.0160 YYZZ= -157.3865 XXYZ= -1.3691 YYXZ= -14.1997 ZZXY= -3.7529 N-N= 6.927678917142D+02 E-N=-3.402546211477D+03 KE= 8.524910223447D+02 Exact polarizability: 154.377 -0.362 120.343 -12.963 -5.127 78.697 Approx polarizability: 295.600 0.216 250.760 -19.462 -3.686 145.321 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 --- -200.4225 -3.1295 -1.8791 0.0025 0.0029 0.0031 Low frequencies --- 5.0489 68.8221 79.5763 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 47.2360214 20.7355986 16.7785361 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 -- -200.4225 68.8219 79.5760 Red. masses -- 7.3165 7.7434 6.2983 Frc consts -- 0.1732 0.0216 0.0235 IR Inten -- 20.5360 4.1564 1.1619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.22 0.11 0.17 0.08 -0.03 0.03 2 6 0.08 0.01 0.01 0.18 0.09 0.13 -0.04 -0.09 -0.14 3 6 0.03 0.03 0.07 0.03 -0.02 -0.12 0.05 -0.04 -0.01 4 6 0.02 -0.01 0.00 0.05 0.00 -0.12 0.18 0.01 0.17 5 6 -0.03 -0.03 -0.03 0.15 0.07 0.03 0.21 0.03 0.21 6 1 -0.01 -0.05 -0.07 0.31 0.17 0.31 0.08 -0.02 0.03 7 1 0.11 0.02 0.03 0.22 0.12 0.22 -0.12 -0.13 -0.26 8 1 0.01 0.00 0.01 0.01 -0.03 -0.22 0.27 0.05 0.30 9 1 -0.06 -0.05 -0.07 0.18 0.09 0.06 0.32 0.08 0.37 10 6 0.23 0.06 0.29 0.01 -0.04 -0.15 0.06 -0.06 -0.01 11 1 0.18 0.06 0.27 0.01 -0.06 -0.20 0.10 -0.05 0.04 12 1 0.03 0.09 0.01 0.08 -0.06 -0.04 0.00 -0.06 -0.09 13 6 0.29 0.18 0.17 0.05 0.00 -0.05 -0.02 -0.07 -0.10 14 1 -0.03 0.03 -0.13 -0.02 -0.05 -0.12 0.08 -0.02 -0.02 15 1 0.46 0.24 0.30 0.10 0.03 0.01 -0.07 -0.10 -0.17 16 6 0.07 0.08 0.06 0.07 0.01 -0.02 -0.02 -0.07 -0.11 17 16 -0.12 -0.05 -0.12 -0.13 0.02 0.07 -0.07 0.00 -0.02 18 8 -0.04 -0.03 -0.07 -0.41 -0.20 0.07 -0.12 0.22 -0.20 19 8 -0.29 -0.13 -0.12 0.05 0.00 -0.10 -0.16 0.02 0.20 4 5 6 A A A Frequencies -- 128.9430 209.7076 231.5138 Red. masses -- 6.5540 7.0233 4.8949 Frc consts -- 0.0642 0.1820 0.1546 IR Inten -- 5.5895 7.5435 10.1408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.02 -0.14 -0.07 -0.07 -0.08 0.02 0.00 0.07 2 6 -0.17 -0.01 -0.08 0.04 0.02 -0.02 0.08 0.04 0.13 3 6 0.06 -0.03 0.13 -0.03 0.13 -0.01 0.05 0.06 0.10 4 6 0.15 0.03 0.16 -0.05 0.10 0.12 -0.05 0.00 -0.03 5 6 0.04 0.06 0.03 -0.08 -0.01 0.04 -0.11 -0.05 -0.11 6 1 -0.26 0.02 -0.29 -0.13 -0.17 -0.18 0.06 0.01 0.12 7 1 -0.29 -0.03 -0.16 0.09 -0.01 -0.06 0.16 0.06 0.21 8 1 0.28 0.05 0.27 -0.08 0.14 0.19 -0.12 -0.01 -0.09 9 1 0.10 0.10 0.03 -0.13 -0.05 0.07 -0.24 -0.11 -0.28 10 6 0.08 -0.07 0.13 -0.18 0.08 -0.25 0.13 0.08 0.23 11 1 0.07 -0.09 0.09 -0.11 0.09 -0.18 0.15 0.10 0.30 12 1 -0.02 -0.09 0.05 -0.24 0.05 -0.27 0.05 0.11 0.10 13 6 -0.05 -0.05 0.17 0.17 0.19 0.13 -0.15 -0.05 -0.22 14 1 0.05 -0.06 0.26 0.18 0.19 0.14 -0.11 0.06 -0.18 15 1 -0.12 -0.04 0.17 0.20 0.20 0.15 -0.24 -0.16 -0.39 16 6 -0.03 -0.02 0.10 0.08 0.12 0.05 0.01 0.03 0.03 17 16 -0.02 0.07 -0.09 0.10 -0.14 0.02 0.03 -0.05 -0.02 18 8 -0.20 -0.12 -0.05 -0.18 -0.06 -0.20 -0.14 0.06 -0.19 19 8 0.30 0.05 -0.16 0.09 -0.12 0.19 0.12 -0.04 0.09 7 8 9 A A A Frequencies -- 293.7397 374.0888 387.6848 Red. masses -- 4.3015 13.1733 2.6265 Frc consts -- 0.2187 1.0862 0.2326 IR Inten -- 4.4775 29.8973 3.7028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.15 -0.07 0.00 0.09 0.03 -0.03 0.00 2 6 0.12 0.04 0.17 -0.13 -0.04 -0.01 0.06 0.02 -0.03 3 6 0.10 0.01 0.11 0.03 -0.06 0.00 0.06 0.03 -0.04 4 6 0.16 0.05 0.18 -0.04 -0.11 -0.05 0.02 -0.02 0.01 5 6 -0.03 -0.04 -0.12 0.01 -0.04 0.06 0.00 -0.03 -0.01 6 1 -0.18 -0.09 -0.32 -0.06 0.05 0.10 0.05 -0.06 0.02 7 1 0.18 0.07 0.26 -0.18 -0.07 -0.09 0.11 0.02 -0.02 8 1 0.24 0.07 0.27 -0.09 -0.11 -0.10 -0.01 0.00 0.03 9 1 -0.12 -0.08 -0.26 0.09 0.02 0.08 -0.01 -0.04 -0.03 10 6 -0.06 -0.06 -0.15 0.06 0.00 0.03 0.00 0.23 -0.04 11 1 -0.09 -0.10 -0.27 -0.08 -0.02 -0.08 -0.08 0.33 0.18 12 1 -0.05 -0.12 -0.05 0.17 0.02 0.13 0.08 0.36 -0.17 13 6 -0.06 -0.06 -0.10 -0.05 0.01 0.06 -0.12 -0.17 0.17 14 1 -0.18 -0.06 -0.22 -0.28 -0.09 -0.15 0.02 -0.42 0.31 15 1 -0.07 -0.11 -0.18 0.16 0.11 0.25 -0.38 -0.04 0.32 16 6 0.10 0.02 0.14 -0.11 -0.03 0.01 0.06 0.00 -0.04 17 16 -0.02 0.02 0.02 0.38 0.04 0.22 -0.02 -0.02 -0.01 18 8 0.00 0.02 0.03 -0.25 0.11 -0.19 0.00 0.00 -0.01 19 8 -0.15 0.03 -0.08 -0.28 0.00 -0.39 -0.04 0.00 -0.02 10 11 12 A A A Frequencies -- 425.1843 478.0165 482.1580 Red. masses -- 2.5011 3.0370 8.8973 Frc consts -- 0.2664 0.4089 1.2187 IR Inten -- 2.2708 8.2442 7.2529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.04 0.03 0.00 0.01 -0.04 0.00 0.15 2 6 0.06 0.00 -0.05 -0.06 -0.05 -0.09 -0.11 -0.03 0.05 3 6 0.03 0.13 -0.05 0.09 0.05 0.15 0.10 -0.03 -0.01 4 6 -0.06 0.06 0.01 -0.08 -0.03 -0.15 0.12 -0.09 0.05 5 6 -0.03 -0.08 0.05 0.08 0.03 0.08 0.00 -0.12 -0.11 6 1 0.03 -0.15 0.06 -0.09 -0.05 -0.18 0.04 0.15 0.29 7 1 0.18 -0.05 -0.11 -0.29 -0.16 -0.42 0.00 -0.02 0.11 8 1 -0.18 0.11 0.07 -0.28 -0.12 -0.46 0.08 -0.06 0.10 9 1 -0.07 -0.12 0.10 0.03 0.00 0.04 -0.03 -0.10 -0.30 10 6 0.13 -0.15 -0.02 -0.02 0.03 -0.04 0.10 0.06 -0.06 11 1 0.35 -0.29 -0.29 -0.09 -0.01 -0.16 -0.05 0.11 0.02 12 1 -0.03 -0.40 0.21 -0.01 0.00 0.03 0.05 0.16 -0.28 13 6 -0.12 0.03 0.05 -0.02 -0.04 -0.03 -0.06 0.10 -0.01 14 1 -0.05 -0.20 0.13 0.01 0.07 0.00 0.07 0.31 0.12 15 1 -0.33 0.13 0.16 -0.19 -0.18 -0.28 0.01 0.03 -0.10 16 6 0.01 0.14 -0.05 0.15 0.07 0.23 -0.15 0.00 -0.05 17 16 0.00 0.02 -0.01 -0.01 0.00 -0.03 0.14 0.11 -0.16 18 8 0.00 -0.01 0.02 -0.01 -0.04 0.00 -0.05 -0.37 0.04 19 8 -0.01 0.02 -0.01 -0.06 0.02 0.02 -0.21 0.19 0.27 13 14 15 A A A Frequencies -- 506.0957 526.6444 596.6510 Red. masses -- 3.5760 4.6682 6.2627 Frc consts -- 0.5397 0.7628 1.3136 IR Inten -- 4.2466 1.9443 2.4505 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.09 0.08 -0.01 -0.01 0.20 -0.23 0.12 0.12 2 6 0.00 -0.02 -0.16 -0.16 -0.06 -0.02 -0.01 0.29 -0.10 3 6 0.01 0.05 0.20 0.16 0.02 0.04 0.14 -0.07 -0.05 4 6 -0.01 0.10 0.10 0.13 -0.06 0.04 -0.10 -0.25 0.15 5 6 -0.14 0.06 -0.12 0.02 -0.15 -0.12 -0.24 0.08 0.13 6 1 0.32 0.07 0.27 0.03 0.15 0.30 -0.17 -0.16 0.14 7 1 -0.09 0.00 -0.15 -0.12 -0.12 -0.14 -0.06 0.27 -0.16 8 1 -0.02 0.04 -0.06 -0.05 -0.06 -0.05 -0.15 -0.25 0.10 9 1 -0.38 -0.08 -0.36 -0.09 -0.17 -0.43 -0.10 0.24 -0.06 10 6 -0.11 -0.08 0.02 0.07 0.04 -0.17 0.16 -0.02 -0.12 11 1 -0.02 -0.13 -0.07 0.02 0.09 -0.05 0.17 -0.03 -0.16 12 1 -0.26 -0.20 0.04 0.07 0.11 -0.28 0.15 -0.04 -0.10 13 6 0.09 -0.09 0.03 -0.03 0.17 0.04 0.13 -0.12 -0.07 14 1 0.27 -0.13 0.20 0.09 0.38 0.15 0.06 -0.13 -0.14 15 1 -0.06 -0.08 0.02 -0.04 0.04 -0.16 0.15 -0.13 -0.09 16 6 0.02 -0.09 -0.10 -0.09 0.07 0.03 0.15 -0.02 -0.05 17 16 0.02 0.01 0.00 -0.09 -0.05 0.05 -0.01 0.01 0.00 18 8 -0.02 -0.01 0.00 0.04 0.13 0.01 0.01 0.01 0.01 19 8 -0.04 0.01 -0.03 0.08 -0.07 -0.10 0.01 -0.01 0.02 16 17 18 A A A Frequencies -- 702.5565 762.8262 764.4076 Red. masses -- 1.1195 2.3661 3.9220 Frc consts -- 0.3256 0.8112 1.3502 IR Inten -- 23.2364 7.1928 3.7689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.04 -0.02 -0.06 -0.09 -0.02 -0.01 2 6 0.01 0.01 0.00 0.09 0.07 0.05 -0.11 -0.12 0.17 3 6 0.00 0.00 0.01 0.07 0.00 0.16 0.10 0.15 0.03 4 6 -0.02 -0.02 -0.03 0.01 -0.07 -0.01 -0.07 0.21 -0.06 5 6 0.00 0.01 0.01 0.09 0.02 0.10 0.00 0.05 0.06 6 1 0.12 0.05 0.18 -0.18 -0.13 -0.29 -0.11 0.15 0.01 7 1 0.19 0.10 0.27 0.11 0.05 0.02 -0.13 -0.04 0.36 8 1 0.08 0.02 0.11 -0.31 -0.23 -0.54 -0.28 0.21 -0.16 9 1 0.13 0.07 0.20 -0.10 -0.06 -0.26 -0.11 -0.04 0.10 10 6 0.00 -0.01 0.01 -0.04 -0.04 0.00 0.14 0.07 -0.11 11 1 0.01 -0.01 0.01 -0.03 0.03 0.19 0.35 0.01 -0.21 12 1 -0.03 -0.01 -0.03 -0.21 -0.01 -0.23 0.13 -0.06 0.07 13 6 0.02 0.02 0.03 -0.02 0.06 0.00 0.10 -0.15 -0.01 14 1 0.41 0.28 0.40 0.13 0.03 0.15 0.16 -0.03 0.03 15 1 -0.34 -0.22 -0.41 -0.06 0.13 0.09 0.36 -0.15 0.05 16 6 0.01 0.00 0.00 -0.10 -0.02 -0.17 -0.07 -0.18 -0.06 17 16 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 19 8 -0.03 0.01 -0.03 0.00 0.00 -0.01 -0.01 0.01 0.00 19 20 21 A A A Frequencies -- 774.0455 836.1984 873.0612 Red. masses -- 1.5565 1.2503 1.4375 Frc consts -- 0.5495 0.5151 0.6456 IR Inten -- 6.4064 1.7650 1.3161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.05 0.00 0.01 0.05 0.02 0.01 0.05 2 6 -0.02 0.01 -0.06 0.02 0.03 0.05 0.04 0.02 0.07 3 6 0.08 0.02 0.14 0.00 0.00 -0.02 0.04 0.03 0.08 4 6 -0.02 -0.06 -0.05 0.02 -0.02 0.00 -0.05 -0.02 -0.10 5 6 0.02 -0.02 -0.02 0.02 -0.01 -0.01 -0.03 -0.03 -0.06 6 1 0.23 0.12 0.35 -0.22 -0.08 -0.28 -0.17 -0.05 -0.22 7 1 0.23 0.11 0.27 -0.15 -0.06 -0.21 -0.25 -0.12 -0.34 8 1 0.12 -0.01 0.12 0.07 0.00 0.09 0.32 0.14 0.47 9 1 0.25 0.10 0.26 -0.01 -0.01 -0.13 0.23 0.10 0.33 10 6 -0.04 0.05 0.00 -0.03 0.07 0.04 0.00 -0.02 -0.02 11 1 -0.24 -0.07 -0.37 -0.19 -0.11 -0.47 0.06 0.03 0.14 12 1 0.06 -0.05 0.26 0.25 -0.07 0.57 -0.24 -0.02 -0.30 13 6 -0.01 0.01 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.01 14 1 -0.21 -0.15 -0.20 0.21 0.08 0.19 0.06 -0.05 0.03 15 1 0.13 0.14 0.21 -0.07 -0.02 -0.06 0.00 0.04 0.06 16 6 -0.02 0.01 -0.04 -0.01 -0.02 -0.05 -0.02 -0.01 -0.04 17 16 -0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 0.01 0.01 19 8 0.02 -0.02 0.02 0.00 0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 881.9316 920.4518 959.0225 Red. masses -- 3.8672 1.6612 1.2743 Frc consts -- 1.7722 0.8292 0.6905 IR Inten -- 0.9730 128.1687 32.8807 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 -0.14 -0.01 -0.02 -0.01 0.00 -0.01 0.02 2 6 0.07 -0.11 0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 3 6 0.08 -0.08 0.02 0.04 0.00 0.01 0.03 -0.01 0.03 4 6 -0.09 -0.08 0.06 0.00 0.00 0.01 -0.01 0.01 -0.01 5 6 -0.18 0.18 0.05 -0.01 0.00 -0.03 -0.01 0.00 -0.01 6 1 0.21 -0.22 -0.22 0.10 -0.01 0.15 -0.07 -0.06 -0.08 7 1 -0.11 -0.09 0.00 -0.02 -0.01 -0.10 0.04 0.01 0.02 8 1 0.11 -0.10 0.10 -0.03 -0.01 -0.03 0.01 0.02 0.02 9 1 -0.25 0.09 0.21 0.10 0.06 0.11 0.04 0.03 0.06 10 6 0.14 0.01 -0.09 -0.06 -0.03 -0.02 -0.06 -0.03 -0.06 11 1 -0.15 0.01 -0.23 0.29 0.07 0.40 0.29 0.09 0.40 12 1 0.39 0.15 -0.04 0.26 0.01 0.27 0.39 0.05 0.34 13 6 -0.12 0.10 0.06 -0.06 0.00 -0.05 0.06 0.04 0.08 14 1 -0.16 0.39 0.03 0.25 0.22 0.24 -0.34 -0.14 -0.29 15 1 0.09 0.02 -0.03 0.40 0.20 0.35 -0.30 -0.16 -0.31 16 6 -0.12 -0.03 0.02 0.04 0.00 0.03 -0.02 -0.02 -0.04 17 16 -0.01 -0.01 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.03 -0.03 -0.05 0.00 -0.01 -0.02 19 8 0.01 0.00 0.00 -0.01 0.13 -0.03 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 972.0241 988.1293 1000.7234 Red. masses -- 1.3488 1.7555 1.3076 Frc consts -- 0.7508 1.0099 0.7715 IR Inten -- 4.0540 2.1419 0.6665 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.07 0.02 0.01 -0.03 0.05 0.03 0.06 2 6 -0.05 -0.02 -0.09 0.06 0.13 -0.06 -0.03 -0.01 -0.04 3 6 0.01 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 -0.07 -0.01 0.03 0.00 0.04 0.01 0.06 5 6 0.03 0.01 0.05 0.04 -0.11 0.01 -0.05 -0.03 -0.09 6 1 -0.27 -0.15 -0.39 0.07 -0.06 0.01 -0.26 -0.11 -0.40 7 1 0.36 0.17 0.46 -0.02 0.12 -0.15 0.17 0.09 0.26 8 1 0.23 0.11 0.34 -0.15 0.08 0.06 -0.26 -0.11 -0.36 9 1 -0.20 -0.10 -0.30 0.00 -0.16 0.08 0.35 0.16 0.51 10 6 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.01 11 1 0.01 0.01 0.05 0.06 -0.03 -0.08 0.00 -0.01 -0.04 12 1 -0.01 0.01 -0.04 -0.11 -0.05 0.00 -0.06 -0.02 -0.02 13 6 -0.02 -0.01 -0.01 -0.05 -0.07 0.10 -0.01 -0.01 -0.01 14 1 0.01 0.07 0.01 -0.26 0.55 -0.12 0.04 0.03 0.04 15 1 0.14 0.02 0.07 0.47 -0.36 -0.24 0.05 0.01 0.03 16 6 0.01 0.00 0.02 -0.06 -0.06 0.01 0.00 0.00 0.00 17 16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1004.4652 1022.0254 1060.3545 Red. masses -- 1.7351 3.0754 1.7278 Frc consts -- 1.0314 1.8927 1.1446 IR Inten -- 0.5136 21.2436 1.6915 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 -0.07 -0.01 -0.02 0.01 -0.08 -0.09 0.08 2 6 -0.03 -0.04 0.03 0.00 -0.01 0.01 0.05 -0.06 -0.01 3 6 -0.03 0.07 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.01 4 6 -0.02 -0.16 0.05 0.01 0.01 0.01 0.07 -0.01 -0.04 5 6 0.03 -0.03 0.01 -0.01 0.02 -0.01 -0.03 0.15 -0.03 6 1 0.05 0.22 -0.09 0.00 -0.02 0.03 -0.01 -0.33 0.13 7 1 -0.17 0.04 0.15 -0.01 -0.03 -0.03 0.30 -0.19 -0.17 8 1 -0.03 -0.14 0.10 -0.02 -0.02 -0.08 0.34 -0.13 -0.21 9 1 0.04 0.00 -0.11 0.04 0.05 0.04 0.12 0.33 -0.18 10 6 -0.03 0.10 -0.01 0.06 0.01 0.07 -0.03 0.06 0.01 11 1 0.66 -0.02 -0.05 -0.32 -0.08 -0.31 0.30 -0.02 -0.07 12 1 -0.45 -0.32 0.17 -0.40 -0.03 -0.38 -0.29 -0.17 0.07 13 6 0.01 0.02 0.00 0.06 0.03 0.06 -0.04 -0.02 0.04 14 1 -0.02 -0.07 -0.03 -0.34 -0.16 -0.32 -0.11 0.20 -0.04 15 1 -0.05 0.01 -0.02 -0.21 -0.12 -0.21 0.17 -0.12 -0.08 16 6 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.00 -0.01 17 16 0.00 -0.01 0.00 -0.04 -0.10 0.07 0.01 0.01 -0.01 18 8 0.00 0.00 0.00 0.06 -0.07 -0.11 -0.01 0.01 0.01 19 8 0.00 0.02 0.00 0.02 0.26 -0.03 0.00 -0.02 0.00 31 32 33 A A A Frequencies -- 1188.7199 1203.5307 1220.5306 Red. masses -- 1.3516 1.0955 15.3308 Frc consts -- 1.1253 0.9349 13.4559 IR Inten -- 2.9255 1.1884 156.1603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 -0.02 0.03 0.00 0.01 -0.01 0.00 2 6 0.03 -0.09 0.02 0.01 0.00 0.00 0.01 0.00 -0.01 3 6 0.01 0.05 -0.01 -0.01 -0.04 0.01 -0.03 0.02 0.01 4 6 -0.05 -0.05 0.05 0.02 0.01 -0.02 0.01 -0.01 0.00 5 6 0.01 0.03 -0.02 -0.03 -0.02 0.02 0.01 0.00 -0.01 6 1 -0.15 0.55 -0.07 -0.14 0.47 -0.06 0.09 -0.29 0.04 7 1 0.38 -0.25 -0.19 0.28 -0.12 -0.16 -0.08 0.04 0.04 8 1 -0.29 0.06 0.19 0.38 -0.15 -0.22 -0.07 0.04 0.07 9 1 0.21 0.23 -0.22 -0.36 -0.37 0.36 0.17 0.16 -0.15 10 6 -0.01 -0.05 0.01 0.00 0.02 -0.01 0.01 0.00 -0.03 11 1 -0.20 0.00 0.08 0.11 0.00 -0.03 0.11 0.02 0.05 12 1 0.10 0.06 -0.02 -0.02 -0.02 0.02 -0.06 0.00 -0.10 13 6 -0.01 -0.04 0.03 0.00 -0.01 0.00 -0.01 -0.03 -0.03 14 1 -0.05 0.11 -0.01 0.01 0.01 0.01 0.12 -0.01 0.10 15 1 0.16 -0.13 -0.06 0.03 -0.02 -0.01 0.03 0.02 0.06 16 6 0.02 0.05 -0.04 0.00 0.02 -0.01 -0.05 0.01 0.04 17 16 0.00 0.00 0.00 0.00 0.01 0.01 -0.14 0.32 0.26 18 8 0.00 0.00 0.00 0.01 -0.01 -0.02 0.30 -0.36 -0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.02 34 35 36 A A A Frequencies -- 1291.5365 1317.3801 1372.6580 Red. masses -- 1.9043 2.3869 1.6614 Frc consts -- 1.8715 2.4407 1.8444 IR Inten -- 3.8867 29.0346 10.7634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.01 -0.03 0.02 -0.02 -0.06 0.03 2 6 0.05 0.04 -0.05 -0.04 0.00 0.02 0.06 0.00 -0.04 3 6 -0.05 -0.12 0.05 0.20 -0.16 -0.08 -0.07 -0.07 0.06 4 6 -0.02 0.05 0.00 -0.01 0.06 -0.01 -0.07 0.06 0.03 5 6 0.03 -0.01 -0.02 0.01 0.07 -0.02 0.01 -0.03 0.00 6 1 0.00 0.00 0.00 -0.05 0.12 0.00 -0.15 0.43 -0.04 7 1 0.55 -0.17 -0.33 -0.02 0.00 0.03 -0.33 0.16 0.17 8 1 -0.37 0.20 0.19 -0.47 0.27 0.25 0.19 -0.05 -0.11 9 1 0.10 0.07 -0.09 -0.23 -0.17 0.20 0.22 0.20 -0.21 10 6 0.05 0.06 -0.04 -0.08 0.03 0.06 0.04 0.02 -0.02 11 1 0.31 -0.02 -0.16 -0.03 0.02 0.08 0.24 -0.07 -0.18 12 1 -0.03 -0.01 -0.04 -0.44 -0.27 0.15 0.10 0.12 -0.14 13 6 0.03 0.04 -0.05 -0.05 0.07 0.02 -0.05 0.04 0.02 14 1 0.10 -0.18 0.04 -0.13 0.20 -0.05 -0.15 0.35 -0.07 15 1 -0.22 0.16 0.08 -0.09 0.11 0.05 -0.21 0.17 0.15 16 6 -0.11 -0.10 0.12 0.12 -0.05 -0.05 0.11 -0.07 -0.04 17 16 0.00 -0.01 0.00 0.00 0.02 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 0.02 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1439.6086 1478.5164 1510.1147 Red. masses -- 3.8354 1.5538 1.9872 Frc consts -- 4.6832 2.0012 2.6701 IR Inten -- 15.1808 6.5895 14.4945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.02 -0.04 0.08 0.00 -0.05 -0.05 0.05 2 6 0.15 -0.05 -0.09 -0.04 -0.04 0.04 0.13 -0.06 -0.07 3 6 0.08 0.23 -0.11 -0.08 0.05 0.04 -0.07 -0.03 0.05 4 6 0.12 -0.05 -0.07 0.05 -0.07 -0.02 0.14 -0.06 -0.08 5 6 -0.11 -0.03 0.08 0.04 0.04 -0.04 -0.04 0.08 0.00 6 1 -0.11 0.22 0.01 0.07 -0.35 0.07 -0.15 0.27 0.01 7 1 -0.05 0.03 0.03 0.15 -0.13 -0.05 -0.44 0.18 0.23 8 1 0.04 0.00 -0.03 -0.23 0.04 0.13 -0.46 0.20 0.24 9 1 -0.04 0.06 0.01 -0.20 -0.23 0.21 -0.20 -0.08 0.16 10 6 -0.03 -0.04 0.03 -0.02 -0.02 0.02 0.00 0.01 -0.01 11 1 -0.40 0.08 0.23 0.22 -0.13 -0.20 0.15 -0.04 -0.08 12 1 -0.08 -0.12 0.13 0.22 0.28 -0.20 0.07 0.08 -0.03 13 6 -0.01 0.07 -0.02 0.00 -0.02 0.01 -0.01 -0.01 0.00 14 1 -0.07 0.24 -0.07 -0.13 0.40 -0.11 0.06 -0.19 0.07 15 1 -0.44 0.31 0.24 -0.24 0.14 0.19 0.19 -0.12 -0.12 16 6 -0.04 -0.27 0.12 0.09 -0.03 -0.06 -0.05 0.08 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1560.3483 1567.0781 1597.3173 Red. masses -- 1.6957 5.3544 2.2346 Frc consts -- 2.4324 7.7472 3.3591 IR Inten -- 26.9921 14.5559 1.0220 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 -0.05 0.32 -0.07 -0.05 0.08 0.01 2 6 -0.01 0.03 0.00 0.06 -0.17 0.02 0.02 -0.03 0.00 3 6 0.12 0.04 -0.07 0.06 -0.17 0.02 -0.05 0.03 0.02 4 6 -0.01 0.00 0.00 0.12 0.13 -0.12 -0.03 0.00 0.02 5 6 -0.02 0.00 0.02 -0.21 -0.24 0.21 0.05 -0.01 -0.03 6 1 -0.01 0.13 -0.03 0.12 -0.34 0.03 0.00 -0.15 0.05 7 1 0.03 0.03 -0.02 -0.03 -0.15 0.07 0.03 -0.05 0.00 8 1 0.06 -0.03 -0.03 0.04 0.19 -0.08 0.02 -0.03 -0.01 9 1 0.03 0.06 -0.03 0.32 0.33 -0.31 -0.04 -0.11 0.06 10 6 -0.13 -0.04 0.11 -0.07 0.03 0.02 0.03 -0.01 -0.01 11 1 0.42 -0.30 -0.37 0.23 -0.08 -0.11 -0.03 0.01 -0.01 12 1 0.21 0.51 -0.36 -0.03 0.07 0.00 0.05 0.03 -0.05 13 6 0.00 0.02 0.00 -0.03 -0.01 0.02 -0.14 0.18 0.03 14 1 0.05 -0.23 0.04 -0.01 0.04 0.03 0.03 -0.61 0.23 15 1 0.09 -0.04 -0.07 0.10 -0.06 -0.05 0.48 -0.17 -0.38 16 6 -0.04 -0.02 0.04 0.05 0.12 -0.08 0.13 -0.15 -0.03 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 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 43 44 45 A A A Frequencies -- 1683.3757 3168.1236 3188.5280 Red. masses -- 5.2738 1.0570 1.0854 Frc consts -- 8.8051 6.2509 6.5017 IR Inten -- 25.7650 1.8750 0.4361 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.20 -0.05 0.00 0.00 0.00 0.03 0.01 -0.02 2 6 -0.24 0.18 0.10 0.00 0.00 0.00 -0.01 -0.04 0.02 3 6 -0.13 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.24 -0.03 -0.15 0.00 0.00 0.00 -0.01 -0.03 0.01 5 6 -0.21 -0.03 0.15 0.00 0.00 0.00 -0.03 0.04 0.01 6 1 0.06 0.35 -0.15 0.00 0.00 0.00 -0.37 -0.06 0.27 7 1 0.34 -0.03 -0.21 0.00 0.00 0.00 0.09 0.48 -0.22 8 1 -0.26 0.20 0.11 -0.01 -0.06 0.03 0.08 0.38 -0.16 9 1 0.10 0.33 -0.16 -0.01 0.02 0.00 0.35 -0.42 -0.10 10 6 0.04 0.00 -0.03 -0.04 -0.02 0.05 0.00 0.00 0.00 11 1 -0.06 0.05 0.04 0.10 0.71 -0.27 0.00 0.03 -0.01 12 1 0.03 -0.04 0.03 0.32 -0.47 -0.29 0.02 -0.03 -0.02 13 6 -0.04 0.05 0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 1 -0.03 -0.09 0.04 -0.01 0.00 0.02 0.02 0.00 -0.03 15 1 0.11 -0.02 -0.08 0.00 0.02 -0.01 -0.01 -0.06 0.04 16 6 0.14 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3193.8264 3202.7556 3206.1763 Red. masses -- 1.0873 1.0644 1.0937 Frc consts -- 6.5348 6.4330 6.6239 IR Inten -- 1.4837 2.0110 24.2958 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.02 2 6 -0.01 -0.05 0.02 0.00 -0.01 0.00 0.00 -0.03 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.04 -0.02 0.00 0.01 0.00 -0.01 -0.05 0.02 5 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 6 1 -0.16 -0.03 0.12 -0.15 -0.02 0.11 0.33 0.05 -0.24 7 1 0.11 0.60 -0.27 0.02 0.08 -0.04 0.06 0.33 -0.15 8 1 -0.09 -0.48 0.20 -0.03 -0.14 0.06 0.12 0.59 -0.25 9 1 -0.28 0.34 0.08 0.01 -0.01 0.00 -0.31 0.37 0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.01 -0.01 -0.03 0.01 0.00 0.01 0.00 12 1 -0.02 0.02 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.02 13 6 0.00 0.01 0.00 0.02 -0.06 0.01 0.00 -0.01 0.00 14 1 0.06 0.00 -0.06 -0.31 0.00 0.33 -0.06 0.00 0.06 15 1 -0.02 -0.13 0.09 0.10 0.70 -0.46 0.02 0.12 -0.08 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3216.6482 3249.6368 3306.4074 Red. masses -- 1.0975 1.1153 1.1122 Frc consts -- 6.6902 6.9390 7.1638 IR Inten -- 19.8386 2.9564 1.7520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.59 0.09 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.31 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.26 0.11 0.00 0.02 -0.01 0.00 0.00 0.00 9 1 0.32 -0.38 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.03 -0.09 -0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.09 0.58 -0.23 0.00 0.01 0.00 12 1 -0.01 0.01 0.01 -0.40 0.55 0.36 -0.01 0.02 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.03 -0.07 14 1 -0.02 0.00 0.02 0.01 0.00 -0.01 -0.61 0.02 0.64 15 1 0.01 0.05 -0.03 0.00 0.02 -0.01 -0.04 -0.38 0.24 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 -- 1092.476922300.160132641.59149 X 0.99952 -0.01397 -0.02750 Y 0.01273 0.99891 -0.04498 Z 0.02810 0.04461 0.99861 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07928 0.03766 0.03279 Rotational constants (GHZ): 1.65197 0.78462 0.68320 1 imaginary frequencies ignored. Zero-point vibrational energy 373676.7 (Joules/Mol) 89.31087 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.02 114.49 185.52 301.72 333.10 (Kelvin) 422.63 538.23 557.79 611.74 687.76 693.72 728.16 757.72 858.45 1010.82 1097.54 1099.81 1113.68 1203.10 1256.14 1268.90 1324.32 1379.82 1398.52 1421.70 1439.82 1445.20 1470.46 1525.61 1710.30 1731.61 1756.07 1858.23 1895.41 1974.95 2071.27 2127.25 2172.72 2244.99 2254.67 2298.18 2422.00 4558.22 4587.57 4595.20 4608.05 4612.97 4628.03 4675.50 4757.18 Zero-point correction= 0.142326 (Hartree/Particle) Thermal correction to Energy= 0.151885 Thermal correction to Enthalpy= 0.152829 Thermal correction to Gibbs Free Energy= 0.106949 Sum of electronic and zero-point Energies= -858.056421 Sum of electronic and thermal Energies= -858.046862 Sum of electronic and thermal Enthalpies= -858.045918 Sum of electronic and thermal Free Energies= -858.091798 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.309 36.801 96.562 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.274 Vibrational 93.532 30.840 25.023 Vibration 1 0.598 1.969 4.187 Vibration 2 0.600 1.963 3.901 Vibration 3 0.611 1.924 2.962 Vibration 4 0.642 1.826 2.046 Vibration 5 0.653 1.793 1.867 Vibration 6 0.689 1.685 1.452 Vibration 7 0.745 1.525 1.063 Vibration 8 0.756 1.496 1.009 Vibration 9 0.787 1.415 0.875 Vibration 10 0.835 1.299 0.715 Vibration 11 0.838 1.290 0.704 Vibration 12 0.861 1.236 0.643 Vibration 13 0.882 1.191 0.595 Vibration 14 0.954 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.640844D-49 -49.193248 -113.271639 Total V=0 0.187068D+17 16.271999 37.467663 Vib (Bot) 0.811659D-63 -63.090626 -145.271536 Vib (Bot) 1 0.299724D+01 0.476721 1.097691 Vib (Bot) 2 0.258818D+01 0.412994 0.950955 Vib (Bot) 3 0.158147D+01 0.199060 0.458353 Vib (Bot) 4 0.947222D+00 -0.023548 -0.054222 Vib (Bot) 5 0.850177D+00 -0.070491 -0.162311 Vib (Bot) 6 0.649696D+00 -0.187290 -0.431251 Vib (Bot) 7 0.485310D+00 -0.313980 -0.722967 Vib (Bot) 8 0.463851D+00 -0.333621 -0.768192 Vib (Bot) 9 0.411331D+00 -0.385809 -0.888358 Vib (Bot) 10 0.350471D+00 -0.455348 -1.048478 Vib (Bot) 11 0.346228D+00 -0.460637 -1.060656 Vib (Bot) 12 0.322986D+00 -0.490816 -1.130146 Vib (Bot) 13 0.304624D+00 -0.516236 -1.188678 Vib (Bot) 14 0.251125D+00 -0.600110 -1.381805 Vib (V=0) 0.236930D+03 2.374621 5.467766 Vib (V=0) 1 0.353866D+01 0.548838 1.263747 Vib (V=0) 2 0.313603D+01 0.496381 1.142959 Vib (V=0) 3 0.215863D+01 0.334177 0.769472 Vib (V=0) 4 0.157109D+01 0.196200 0.451768 Vib (V=0) 5 0.148631D+01 0.172108 0.396294 Vib (V=0) 6 0.131982D+01 0.120515 0.277495 Vib (V=0) 7 0.119680D+01 0.078021 0.179649 Vib (V=0) 8 0.118202D+01 0.072627 0.167229 Vib (V=0) 9 0.114745D+01 0.059734 0.137543 Vib (V=0) 10 0.111060D+01 0.045557 0.104899 Vib (V=0) 11 0.110817D+01 0.044607 0.102713 Vib (V=0) 12 0.109525D+01 0.039512 0.090981 Vib (V=0) 13 0.108549D+01 0.035625 0.082029 Vib (V=0) 14 0.105952D+01 0.025110 0.057817 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.922283D+06 5.964864 13.734608 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001200 -0.000009470 -0.000003163 2 6 -0.000006039 0.000002760 0.000007066 3 6 0.000008044 -0.000002934 -0.000030010 4 6 -0.000012427 0.000003533 0.000004419 5 6 0.000010107 0.000009197 -0.000004939 6 1 0.000000152 -0.000000183 -0.000000519 7 1 0.000003102 0.000001923 0.000003485 8 1 -0.000001049 -0.000000178 -0.000001593 9 1 -0.000000295 -0.000000072 -0.000001893 10 6 -0.000014258 -0.000026679 0.000031224 11 1 0.000010446 -0.000000628 0.000011152 12 1 -0.000007765 0.000001979 -0.000011604 13 6 -0.000024857 0.000000234 -0.000038583 14 1 0.000005504 0.000000924 -0.000007972 15 1 0.000018497 0.000003095 0.000009203 16 6 0.000020260 0.000011646 0.000028578 17 16 -0.000012831 -0.000064793 0.000039396 18 8 0.000015889 -0.000011665 -0.000028261 19 8 -0.000011282 0.000081311 -0.000005987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081311 RMS 0.000019556 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084241 RMS 0.000011394 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 --- -0.00915 0.00385 0.00883 0.01004 0.01173 Eigenvalues --- 0.01403 0.01681 0.01886 0.02042 0.02121 Eigenvalues --- 0.02277 0.02454 0.02599 0.02703 0.02801 Eigenvalues --- 0.03394 0.04255 0.05182 0.05936 0.06706 Eigenvalues --- 0.07901 0.08337 0.11144 0.11216 0.11299 Eigenvalues --- 0.11889 0.12552 0.12779 0.16126 0.17133 Eigenvalues --- 0.18918 0.19208 0.19966 0.28232 0.30624 Eigenvalues --- 0.34283 0.35388 0.36103 0.36127 0.36272 Eigenvalues --- 0.36378 0.36395 0.36720 0.36804 0.39125 Eigenvalues --- 0.43949 0.44347 0.48211 0.51087 0.52748 Eigenvalues --- 0.56362 Eigenvectors required to have negative eigenvalues: R18 R14 D38 D37 D21 1 -0.64221 -0.49187 0.28109 0.24885 -0.22919 R19 D18 A21 D22 A25 1 -0.17025 -0.15593 0.10499 -0.08800 -0.08575 Angle between quadratic step and forces= 67.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033923 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57750 0.00000 0.00000 0.00002 0.00002 2.57753 R2 2.69858 -0.00001 0.00000 -0.00006 -0.00006 2.69852 R3 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R4 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R5 2.72246 0.00000 0.00000 -0.00002 -0.00002 2.72243 R6 2.70362 -0.00001 0.00000 -0.00006 -0.00006 2.70356 R7 2.65068 0.00002 0.00000 0.00012 0.00012 2.65081 R8 2.75720 0.00001 0.00000 -0.00004 -0.00004 2.75716 R9 2.58734 0.00001 0.00000 0.00004 0.00004 2.58739 R10 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R11 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R12 2.05402 0.00000 0.00000 0.00001 0.00001 2.05403 R13 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R14 4.39590 0.00000 0.00000 -0.00063 -0.00063 4.39527 R15 2.03992 -0.00001 0.00000 -0.00004 -0.00004 2.03989 R16 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 R17 2.60610 0.00001 0.00000 0.00007 0.00007 2.60617 R18 4.42829 0.00001 0.00000 -0.00022 -0.00022 4.42807 R19 4.30270 -0.00001 0.00000 -0.00110 -0.00110 4.30159 R20 2.79711 0.00003 0.00000 0.00007 0.00007 2.79718 R21 2.85541 0.00008 0.00000 0.00023 0.00023 2.85564 A1 2.09139 0.00000 0.00000 -0.00002 -0.00002 2.09137 A2 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A3 2.08769 0.00000 0.00000 0.00002 0.00002 2.08771 A4 2.10625 0.00000 0.00000 -0.00003 -0.00003 2.10622 A5 2.11825 0.00000 0.00000 0.00003 0.00003 2.11828 A6 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 A7 2.09425 -0.00001 0.00000 -0.00006 -0.00006 2.09419 A8 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 A9 2.12039 0.00001 0.00000 0.00008 0.00008 2.12046 A10 2.12132 0.00000 0.00000 0.00002 0.00002 2.12133 A11 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 A12 2.09879 0.00000 0.00000 -0.00002 -0.00002 2.09878 A13 2.11174 0.00000 0.00000 -0.00001 -0.00001 2.11173 A14 2.08088 0.00000 0.00000 0.00001 0.00001 2.08089 A15 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A16 2.05954 0.00000 0.00000 -0.00007 -0.00007 2.05947 A17 2.11303 0.00000 0.00000 -0.00006 -0.00006 2.11297 A18 1.73552 -0.00001 0.00000 -0.00005 -0.00005 1.73547 A19 2.00164 0.00000 0.00000 0.00002 0.00002 2.00166 A20 1.82919 0.00001 0.00000 0.00024 0.00024 1.82943 A21 1.58613 -0.00001 0.00000 0.00005 0.00005 1.58618 A22 2.02167 0.00000 0.00000 0.00002 0.00002 2.02169 A23 2.15286 0.00001 0.00000 0.00004 0.00004 2.15290 A24 2.09609 -0.00001 0.00000 -0.00015 -0.00015 2.09594 A25 1.82845 0.00002 0.00000 0.00064 0.00064 1.82909 A26 1.74830 0.00000 0.00000 0.00035 0.00035 1.74865 A27 2.07115 0.00000 0.00000 -0.00001 -0.00001 2.07114 A28 2.09115 -0.00001 0.00000 -0.00009 -0.00009 2.09106 A29 2.11647 0.00002 0.00000 0.00008 0.00008 2.11655 A30 1.86163 0.00000 0.00000 0.00004 0.00004 1.86166 A31 1.65805 0.00001 0.00000 0.00008 0.00008 1.65813 A32 2.03136 -0.00002 0.00000 -0.00009 -0.00009 2.03127 A33 2.02375 -0.00001 0.00000 -0.00017 -0.00017 2.02358 A34 2.00835 0.00000 0.00000 0.00016 0.00016 2.00851 D1 -3.12048 0.00000 0.00000 -0.00002 -0.00002 -3.12050 D2 0.04163 0.00000 0.00000 -0.00008 -0.00008 0.04156 D3 0.00414 0.00000 0.00000 -0.00002 -0.00002 0.00412 D4 -3.11693 0.00000 0.00000 -0.00008 -0.00008 -3.11702 D5 -0.00714 0.00000 0.00000 -0.00012 -0.00012 -0.00726 D6 3.12153 0.00000 0.00000 -0.00013 -0.00013 3.12140 D7 -3.13192 0.00000 0.00000 -0.00011 -0.00011 -3.13203 D8 -0.00325 0.00000 0.00000 -0.00012 -0.00012 -0.00338 D9 -0.03572 0.00000 0.00000 0.00029 0.00029 -0.03543 D10 -3.07771 0.00001 0.00000 0.00056 0.00056 -3.07715 D11 3.12585 0.00000 0.00000 0.00023 0.00023 3.12608 D12 0.08386 0.00001 0.00000 0.00050 0.00050 0.08436 D13 2.98387 0.00000 0.00000 0.00022 0.00022 2.98408 D14 -0.16600 0.00001 0.00000 0.00028 0.00028 -0.16572 D15 0.03762 0.00000 0.00000 0.00013 0.00013 0.03775 D16 -3.11224 0.00000 0.00000 0.00019 0.00019 -3.11205 D17 0.17300 0.00001 0.00000 0.00039 0.00039 0.17339 D18 2.80430 0.00001 0.00000 0.00015 0.00015 2.80445 D19 -1.78952 0.00000 0.00000 0.00016 0.00016 -1.78936 D20 3.11135 0.00001 0.00000 0.00047 0.00047 3.11182 D21 -0.54054 0.00001 0.00000 0.00023 0.00023 -0.54031 D22 1.14883 0.00000 0.00000 0.00024 0.00024 1.14907 D23 -0.00375 0.00000 0.00000 -0.00031 -0.00031 -0.00406 D24 3.03674 -0.00001 0.00000 -0.00059 -0.00059 3.03614 D25 -2.94689 -0.00001 0.00000 -0.00038 -0.00038 -2.94727 D26 0.09359 -0.00001 0.00000 -0.00067 -0.00067 0.09293 D27 -0.03335 0.00000 0.00000 0.00009 0.00009 -0.03326 D28 3.12124 0.00000 0.00000 0.00010 0.00010 3.12134 D29 3.11668 0.00000 0.00000 0.00003 0.00003 3.11671 D30 -0.01192 0.00000 0.00000 0.00004 0.00004 -0.01188 D31 0.82216 0.00000 0.00000 -0.00034 -0.00034 0.82182 D32 -1.26290 0.00001 0.00000 -0.00028 -0.00028 -1.26318 D33 -1.31461 0.00000 0.00000 -0.00033 -0.00033 -1.31494 D34 2.88351 0.00001 0.00000 -0.00027 -0.00027 2.88324 D35 2.94654 0.00000 0.00000 -0.00040 -0.00040 2.94614 D36 0.86148 0.00001 0.00000 -0.00034 -0.00034 0.86114 D37 -2.88469 0.00000 0.00000 0.00018 0.00018 -2.88450 D38 0.35916 0.00001 0.00000 0.00047 0.00047 0.35962 D39 0.08003 -0.00001 0.00000 -0.00047 -0.00047 0.07956 D40 -2.95931 -0.00001 0.00000 -0.00019 -0.00019 -2.95950 D41 2.06584 0.00001 0.00000 0.00050 0.00050 2.06634 D42 -0.97350 0.00001 0.00000 0.00078 0.00078 -0.97272 D43 2.65728 -0.00001 0.00000 -0.00050 -0.00050 2.65678 D44 0.47494 -0.00001 0.00000 -0.00075 -0.00075 0.47419 D45 0.43714 0.00001 0.00000 0.00051 0.00051 0.43765 D46 -0.08536 0.00001 0.00000 0.00044 0.00044 -0.08492 D47 -1.50700 0.00000 0.00000 0.00045 0.00045 -1.50655 D48 -2.02950 0.00000 0.00000 0.00038 0.00038 -2.02912 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001177 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-6.385542D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.364 -DE/DX = 0.0 ! ! R2 R(1,5) 1.428 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,16) 1.4407 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4307 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4027 -DE/DX = 0.0 ! ! R8 R(3,16) 1.459 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3692 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0863 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0866 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0869 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0848 -DE/DX = 0.0 ! ! R14 R(10,17) 2.3262 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0857 -DE/DX = 0.0 ! ! R17 R(13,16) 1.3791 -DE/DX = 0.0 ! ! R18 R(13,19) 2.3433 -DE/DX = 0.0 ! ! R19 R(14,19) 2.2769 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4802 -DE/DX = 0.0 ! ! R21 R(17,19) 1.511 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 119.8279 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.549 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.6161 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6792 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.3669 -DE/DX = 0.0 ! ! A6 A(7,2,16) 117.9438 -DE/DX = 0.0 ! ! A7 A(4,3,10) 119.9917 -DE/DX = 0.0 ! ! A8 A(4,3,16) 117.5324 -DE/DX = 0.0 ! ! A9 A(10,3,16) 121.4891 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5424 -DE/DX = 0.0 ! ! A11 A(3,4,8) 118.2038 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.2521 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.9939 -DE/DX = 0.0 ! ! A14 A(1,5,9) 119.2255 -DE/DX = 0.0 ! ! A15 A(4,5,9) 119.7765 -DE/DX = 0.0 ! ! A16 A(3,10,11) 118.0029 -DE/DX = 0.0 ! ! A17 A(3,10,12) 121.0676 -DE/DX = 0.0 ! ! A18 A(3,10,17) 99.4379 -DE/DX = 0.0 ! ! A19 A(11,10,12) 114.6853 -DE/DX = 0.0 ! ! A20 A(11,10,17) 104.8049 -DE/DX = 0.0 ! ! A21 A(12,10,17) 90.8787 -DE/DX = 0.0 ! ! A22 A(14,13,15) 115.8332 -DE/DX = 0.0 ! ! A23 A(14,13,16) 123.3496 -DE/DX = 0.0 ! ! A24 A(15,13,16) 120.0972 -DE/DX = 0.0 ! ! A25 A(15,13,19) 104.7623 -DE/DX = 0.0 ! ! A26 A(16,13,19) 100.1703 -DE/DX = 0.0 ! ! A27 A(2,16,3) 118.668 -DE/DX = 0.0 ! ! A28 A(2,16,13) 119.8139 -DE/DX = 0.0 ! ! A29 A(3,16,13) 121.2649 -DE/DX = 0.0 ! ! A30 A(10,17,18) 106.6634 -DE/DX = 0.0 ! ! A31 A(10,17,19) 94.9995 -DE/DX = 0.0 ! ! A32 A(18,17,19) 116.3886 -DE/DX = 0.0 ! ! A33 A(13,19,17) 115.9522 -DE/DX = 0.0 ! ! A34 A(14,19,17) 115.0699 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -178.7904 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) 2.3852 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.2373 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) -178.5871 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.4093 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 178.8504 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.446 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) -0.1864 -DE/DX = 0.0 ! ! D9 D(1,2,16,3) -2.0467 -DE/DX = 0.0 ! ! D10 D(1,2,16,13) -176.3398 -DE/DX = 0.0 ! ! D11 D(7,2,16,3) 179.0978 -DE/DX = 0.0 ! ! D12 D(7,2,16,13) 4.8048 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) 170.963 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) -9.5109 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 2.1557 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) -178.3182 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) 9.9122 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) 160.6745 -DE/DX = 0.0 ! ! D19 D(4,3,10,17) -102.5317 -DE/DX = 0.0 ! ! D20 D(16,3,10,11) 178.2669 -DE/DX = 0.0 ! ! D21 D(16,3,10,12) -30.9708 -DE/DX = 0.0 ! ! D22 D(16,3,10,17) 65.8231 -DE/DX = 0.0 ! ! D23 D(4,3,16,2) -0.2147 -DE/DX = 0.0 ! ! D24 D(4,3,16,13) 173.9921 -DE/DX = 0.0 ! ! D25 D(10,3,16,2) -168.8443 -DE/DX = 0.0 ! ! D26 D(10,3,16,13) 5.3625 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) -1.9107 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 178.8337 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) 178.5728 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.6828 -DE/DX = 0.0 ! ! D31 D(3,10,17,18) 47.1062 -DE/DX = 0.0 ! ! D32 D(3,10,17,19) -72.3591 -DE/DX = 0.0 ! ! D33 D(11,10,17,18) -75.3217 -DE/DX = 0.0 ! ! D34 D(11,10,17,19) 165.2131 -DE/DX = 0.0 ! ! D35 D(12,10,17,18) 168.8244 -DE/DX = 0.0 ! ! D36 D(12,10,17,19) 49.3591 -DE/DX = 0.0 ! ! D37 D(14,13,16,2) -165.2803 -DE/DX = 0.0 ! ! D38 D(14,13,16,3) 20.5783 -DE/DX = 0.0 ! ! D39 D(15,13,16,2) 4.5856 -DE/DX = 0.0 ! ! D40 D(15,13,16,3) -169.5557 -DE/DX = 0.0 ! ! D41 D(19,13,16,2) 118.3639 -DE/DX = 0.0 ! ! D42 D(19,13,16,3) -55.7774 -DE/DX = 0.0 ! ! D43 D(15,13,19,17) 152.2511 -DE/DX = 0.0 ! ! D44 D(16,13,19,17) 27.2119 -DE/DX = 0.0 ! ! D45 D(10,17,19,13) 25.0463 -DE/DX = 0.0 ! ! D46 D(10,17,19,14) -4.8905 -DE/DX = 0.0 ! ! D47 D(18,17,19,13) -86.3447 -DE/DX = 0.0 ! ! D48 D(18,17,19,14) -116.2815 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|6-31G(d)|C8H8O2S1|EB1613|30 -Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq||Title Card Required||0,1|C,2.794428,0.143723,-0.758443|C, 1.932526,1.176567,-0.533203|C,0.524853,-0.285471,0.916632|C,1.435373,- 1.344752,0.607179|C,2.535616,-1.136269,-0.180607|H,3.668986,0.281773,- 1.387108|H,2.105563,2.151053,-0.981946|H,1.237707,-2.329164,1.021752|H ,3.218623,-1.957091,-0.381798|C,-0.686721,-0.569028,1.564089|H,-0.8306 23,-1.570255,1.961936|H,-1.240582,0.207651,2.080605|C,-0.108382,2.0632 75,0.467518|H,-0.84932,2.104929,1.251454|H,0.013557,2.970132,-0.116883 |C,0.78342,1.021481,0.321789|S,-2.130846,-0.438975,-0.254933|O,-1.5095 45,-1.221565,-1.346917|O,-2.052586,1.064992,-0.377933||Version=EM64W-G 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File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 30 16:35:13 2016.