Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14124. 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 25-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\hrc115_so ber.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.67521 -0.50427 0. C -2.80594 -0.97546 0.57808 C -3.8187 -0.07494 1.12566 C -3.57281 1.35683 1.01771 C -2.35387 1.8004 0.3567 C -1.44068 0.9187 -0.11815 H -5.65727 -0.02757 2.26701 H -0.9127 -1.17731 -0.39197 H -2.99176 -2.04429 0.67283 C -5.00888 -0.56915 1.59091 C -4.54304 2.26562 1.37672 H -2.19925 2.87642 0.26981 H -0.52032 1.24653 -0.59529 H -4.46679 3.3159 1.11634 S -6.42249 0.42685 -0.1404 O -5.88191 1.7719 0.0041 O -7.6832 -0.09009 0.27715 H -5.32279 2.05438 2.10095 H -5.23783 -1.62504 1.57411 Add virtual bond connecting atoms O16 and C11 Dist= 3.74D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3545 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.447 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4617 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4567 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3701 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4559 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.377 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3553 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.082 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0848 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.98 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.085 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4568 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4251 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8125 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5114 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6761 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5989 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3992 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9916 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4403 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4557 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7561 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3219 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6916 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4799 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6696 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0979 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2284 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1288 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0038 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8673 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.5159 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.0893 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.8291 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.7954 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.5353 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.4994 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 97.0396 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5314 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 85.8849 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 129.3545 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 123.3605 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.149 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9418 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8959 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1032 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2744 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6526 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7689 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3041 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.4792 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.8245 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.3228 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.3319 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9919 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.8656 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.2612 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.3875 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.5672 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 0.2289 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -26.38 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.2817 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8858 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8446 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.7774 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.9531 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -167.0676 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -63.9204 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 26.1224 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 4.6306 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 107.7777 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -162.1795 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2692 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8067 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4913 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4329 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 57.4203 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -179.0857 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -65.8547 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 102.2303 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675214 -0.504274 0.000000 2 6 0 -2.805939 -0.975460 0.578084 3 6 0 -3.818696 -0.074942 1.125656 4 6 0 -3.572815 1.356832 1.017707 5 6 0 -2.353870 1.800398 0.356702 6 6 0 -1.440684 0.918702 -0.118146 7 1 0 -5.657270 -0.027568 2.267010 8 1 0 -0.912696 -1.177307 -0.391971 9 1 0 -2.991762 -2.044286 0.672832 10 6 0 -5.008881 -0.569146 1.590909 11 6 0 -4.543045 2.265617 1.376718 12 1 0 -2.199249 2.876416 0.269805 13 1 0 -0.520325 1.246533 -0.595293 14 1 0 -4.466793 3.315903 1.116336 15 16 0 -6.422494 0.426853 -0.140399 16 8 0 -5.881911 1.771900 0.004099 17 8 0 -7.683205 -0.090093 0.277154 18 1 0 -5.322786 2.054385 2.100954 19 1 0 -5.237831 -1.625039 1.574105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354524 0.000000 3 C 2.458850 1.461658 0.000000 4 C 2.846108 2.494183 1.456738 0.000000 5 C 2.428851 2.821127 2.500780 1.455852 0.000000 6 C 1.447004 2.436494 2.861697 2.455219 1.355278 7 H 4.606881 3.446891 2.164553 2.796832 4.231215 8 H 1.089976 2.136848 3.458791 3.935134 3.391786 9 H 2.134863 1.088989 2.183388 3.467587 3.910042 10 C 3.694392 2.458426 1.370123 2.469865 3.766575 11 C 4.218068 3.762968 2.462910 1.376999 2.459542 12 H 3.431686 3.911528 3.473557 2.180637 1.090538 13 H 2.180244 3.396777 3.948064 3.454219 2.138913 14 H 4.861364 4.632919 3.452237 2.155663 2.708919 15 S 4.839770 3.944891 2.938445 3.213525 4.322897 16 O 4.783020 4.164018 2.987569 2.555701 3.545732 17 O 6.028625 4.966101 3.956591 4.420103 5.655271 18 H 4.926004 4.222985 2.783437 2.173109 3.452736 19 H 4.052920 2.707048 2.148919 3.460261 4.640357 6 7 8 9 10 6 C 0.000000 7 H 4.935989 0.000000 8 H 2.178761 5.559052 0.000000 9 H 3.436682 3.703173 2.491581 0.000000 10 C 4.226889 1.082048 4.591340 2.662268 0.000000 11 C 3.697762 2.700520 5.306733 4.634349 2.880756 12 H 2.135081 4.937596 4.304164 5.000381 4.638021 13 H 1.087292 6.017002 2.463796 4.306463 5.312561 14 H 4.053129 3.730962 5.924147 5.577098 3.951288 15 S 5.006080 2.566648 5.744083 4.305553 2.446986 16 O 4.524090 2.899881 5.792045 4.833574 2.959838 17 O 6.335850 2.840396 6.889815 5.097555 3.017856 18 H 4.613556 2.115178 6.008943 4.926693 2.691021 19 H 4.873669 1.791078 4.772076 2.456194 1.080560 11 12 13 14 15 11 C 0.000000 12 H 2.663027 0.000000 13 H 4.594522 2.494734 0.000000 14 H 1.084764 2.459984 4.773529 0.000000 15 S 3.035626 4.899431 5.976153 3.708202 0.000000 16 O 1.980000 3.853901 5.420506 2.371408 1.456798 17 O 4.076642 6.234902 7.338568 4.759237 1.425123 18 H 1.084957 3.712859 5.566507 1.814835 2.980249 19 H 3.957131 5.585451 5.933555 5.021648 2.924587 16 17 18 19 16 O 0.000000 17 O 2.605040 0.000000 18 H 2.188429 3.673773 0.000000 19 H 3.797229 3.165122 3.717922 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 2.755518 -1.074836 -0.483900 2 6 0 1.624793 -1.546022 0.094184 3 6 0 0.612036 -0.645504 0.641756 4 6 0 0.857917 0.786269 0.533807 5 6 0 2.076862 1.229835 -0.127198 6 6 0 2.990048 0.348139 -0.602046 7 1 0 -1.226538 -0.598130 1.783110 8 1 0 3.518036 -1.747869 -0.875871 9 1 0 1.438970 -2.614848 0.188932 10 6 0 -0.578149 -1.139708 1.107009 11 6 0 -0.112313 1.695054 0.892818 12 1 0 2.231483 2.305853 -0.214095 13 1 0 3.910407 0.675970 -1.079193 14 1 0 -0.036061 2.745340 0.632436 15 16 0 -1.991762 -0.143710 -0.624299 16 8 0 -1.451179 1.201337 -0.479801 17 8 0 -3.252473 -0.660655 -0.206746 18 1 0 -0.892054 1.483822 1.617054 19 1 0 -0.807099 -2.195601 1.090205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0032258 0.6894941 0.5924355 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3244633864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.311706976208E-02 A.U. after 22 cycles NFock= 21 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=9.15D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.95D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.94D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=9.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.48D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.04D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.62D-07 Max=1.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=3.38D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17272 -1.10086 -1.08511 -1.01549 -0.98903 Alpha occ. eigenvalues -- -0.90299 -0.84613 -0.77369 -0.75152 -0.71690 Alpha occ. eigenvalues -- -0.63438 -0.61130 -0.59091 -0.56735 -0.54807 Alpha occ. eigenvalues -- -0.54217 -0.52810 -0.51846 -0.51151 -0.49588 Alpha occ. eigenvalues -- -0.48078 -0.45604 -0.44910 -0.43405 -0.43091 Alpha occ. eigenvalues -- -0.39823 -0.37693 -0.34635 -0.30892 Alpha virt. eigenvalues -- -0.03312 -0.01962 0.01909 0.03231 0.04213 Alpha virt. eigenvalues -- 0.08970 0.10027 0.14223 0.14367 0.16055 Alpha virt. eigenvalues -- 0.16924 0.18243 0.18822 0.19266 0.20561 Alpha virt. eigenvalues -- 0.20757 0.21042 0.21278 0.21568 0.22291 Alpha virt. eigenvalues -- 0.22459 0.22601 0.23846 0.27391 0.28356 Alpha virt. eigenvalues -- 0.28878 0.29526 0.32576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057621 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.258559 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.796544 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164170 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064625 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226265 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826064 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859915 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840681 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543355 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.068686 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858902 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846550 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853517 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.814645 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.620314 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.617186 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856447 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.825953 Mulliken charges: 1 1 C -0.057621 2 C -0.258559 3 C 0.203456 4 C -0.164170 5 C -0.064625 6 C -0.226265 7 H 0.173936 8 H 0.140085 9 H 0.159319 10 C -0.543355 11 C -0.068686 12 H 0.141098 13 H 0.153450 14 H 0.146483 15 S 1.185355 16 O -0.620314 17 O -0.617186 18 H 0.143553 19 H 0.174047 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082464 2 C -0.099240 3 C 0.203456 4 C -0.164170 5 C 0.076474 6 C -0.072816 10 C -0.195371 11 C 0.221350 15 S 1.185355 16 O -0.620314 17 O -0.617186 APT charges: 1 1 C -0.057621 2 C -0.258559 3 C 0.203456 4 C -0.164170 5 C -0.064625 6 C -0.226265 7 H 0.173936 8 H 0.140085 9 H 0.159319 10 C -0.543355 11 C -0.068686 12 H 0.141098 13 H 0.153450 14 H 0.146483 15 S 1.185355 16 O -0.620314 17 O -0.617186 18 H 0.143553 19 H 0.174047 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.082464 2 C -0.099240 3 C 0.203456 4 C -0.164170 5 C 0.076474 6 C -0.072816 10 C -0.195371 11 C 0.221350 15 S 1.185355 16 O -0.620314 17 O -0.617186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2357 Y= 0.7850 Z= -0.6295 Tot= 2.4517 N-N= 3.373244633864D+02 E-N=-6.031701330855D+02 KE=-3.431731657685D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.344 16.007 106.843 -17.595 -1.547 38.934 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 0.000000715 0.000008324 0.000001489 2 6 -0.000006958 -0.000004157 0.000007575 3 6 -0.000010235 -0.000011612 0.000020583 4 6 -0.000000623 0.000055097 -0.000008212 5 6 -0.000005958 0.000000678 0.000015954 6 6 -0.000006416 -0.000009826 0.000003730 7 1 0.000004858 0.000011140 0.000000281 8 1 0.000002589 0.000000226 -0.000002138 9 1 -0.000003078 0.000004500 -0.000006805 10 6 -0.003060461 0.002147967 -0.003762048 11 6 0.000708859 0.000244231 0.000664202 12 1 -0.000008712 -0.000005166 -0.000001781 13 1 0.000005068 -0.000000505 -0.000001076 14 1 0.000010754 -0.000017769 0.000011620 15 16 0.002979314 -0.002178473 0.003778931 16 8 -0.000664722 -0.000237569 -0.000712296 17 8 0.000048022 -0.000002638 -0.000021770 18 1 0.000000151 -0.000007376 0.000015334 19 1 0.000006833 0.000002930 -0.000003574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003778931 RMS 0.001009195 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014491534 RMS 0.002860056 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09002 0.00705 0.00849 0.00908 0.01118 Eigenvalues --- 0.01619 0.01977 0.02246 0.02291 0.02376 Eigenvalues --- 0.02557 0.02802 0.03045 0.03249 0.04098 Eigenvalues --- 0.05020 0.06407 0.06907 0.07821 0.08349 Eigenvalues --- 0.10184 0.10451 0.10676 0.10947 0.11166 Eigenvalues --- 0.11191 0.14023 0.14842 0.15006 0.16472 Eigenvalues --- 0.19208 0.22172 0.25596 0.26253 0.26319 Eigenvalues --- 0.26657 0.27274 0.27493 0.27882 0.28066 Eigenvalues --- 0.28521 0.40391 0.41318 0.41951 0.45249 Eigenvalues --- 0.49391 0.59591 0.63854 0.67162 0.70577 Eigenvalues --- 0.79937 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.69222 -0.30521 -0.25188 0.21984 0.18555 A28 D26 R7 R9 R6 1 -0.16262 0.15872 0.15568 0.14245 -0.13915 RFO step: Lambda0=1.236738734D-03 Lambda=-2.51155997D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04292446 RMS(Int)= 0.00081369 Iteration 2 RMS(Cart)= 0.00112839 RMS(Int)= 0.00031407 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00031407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55968 0.00039 0.00000 -0.00094 -0.00094 2.55874 R2 2.73444 0.00065 0.00000 0.00249 0.00248 2.73693 R3 2.05976 0.00000 0.00000 0.00035 0.00035 2.06010 R4 2.76213 -0.00025 0.00000 -0.00041 -0.00041 2.76173 R5 2.05789 0.00000 0.00000 0.00057 0.00057 2.05846 R6 2.75284 -0.00253 0.00000 0.00631 0.00631 2.75915 R7 2.58916 0.00059 0.00000 0.00230 0.00230 2.59145 R8 2.75116 -0.00040 0.00000 0.00663 0.00663 2.75779 R9 2.60215 -0.00265 0.00000 -0.01471 -0.01471 2.58744 R10 2.56110 0.00028 0.00000 -0.00267 -0.00267 2.55844 R11 2.06082 -0.00001 0.00000 0.00021 0.00021 2.06103 R12 2.05468 0.00000 0.00000 0.00080 0.00080 2.05548 R13 2.04477 0.00000 0.00000 0.00566 0.00566 2.05044 R14 2.04196 0.00000 0.00000 0.00349 0.00349 2.04545 R15 2.04991 -0.00002 0.00000 -0.00266 -0.00266 2.04725 R16 3.74166 -0.00311 0.00000 0.19415 0.19415 3.93581 R17 2.05027 0.00001 0.00000 -0.00281 -0.00281 2.04746 R18 2.75295 0.00052 0.00000 -0.00799 -0.00799 2.74496 R19 2.69309 -0.00005 0.00000 0.00498 0.00498 2.69807 A1 2.10858 0.00011 0.00000 0.00018 0.00018 2.10875 A2 2.12077 -0.00005 0.00000 0.00056 0.00056 2.12133 A3 2.05384 -0.00006 0.00000 -0.00074 -0.00074 2.05310 A4 2.12230 -0.00075 0.00000 0.00046 0.00046 2.12276 A5 2.11881 0.00040 0.00000 -0.00023 -0.00024 2.11858 A6 2.04189 0.00036 0.00000 -0.00021 -0.00021 2.04167 A7 2.04972 0.00041 0.00000 0.00116 0.00116 2.05088 A8 2.10235 0.00273 0.00000 0.00025 0.00024 2.10259 A9 2.12504 -0.00332 0.00000 -0.00215 -0.00216 2.12288 A10 2.06511 0.00125 0.00000 -0.00351 -0.00350 2.06160 A11 2.10647 -0.00700 0.00000 0.00414 0.00413 2.11060 A12 2.10277 0.00557 0.00000 -0.00005 -0.00005 2.10272 A13 2.12354 -0.00105 0.00000 0.00062 0.00062 2.12416 A14 2.04374 0.00052 0.00000 -0.00226 -0.00226 2.04148 A15 2.11583 0.00053 0.00000 0.00165 0.00165 2.11749 A16 2.09664 0.00000 0.00000 0.00112 0.00112 2.09776 A17 2.05956 0.00000 0.00000 -0.00145 -0.00145 2.05810 A18 2.12699 0.00000 0.00000 0.00033 0.00033 2.12732 A19 2.15576 -0.00001 0.00000 -0.00787 -0.00823 2.14753 A20 2.13086 0.00000 0.00000 -0.00314 -0.00350 2.12736 A21 1.95179 0.00001 0.00000 -0.00282 -0.00320 1.94859 A22 2.12573 0.00150 0.00000 0.00660 0.00598 2.13171 A23 1.70231 -0.01114 0.00000 -0.03486 -0.03452 1.66779 A24 2.15547 -0.00054 0.00000 0.01106 0.00916 2.16463 A25 1.69366 0.00870 0.00000 0.02983 0.02992 1.72358 A26 1.98150 -0.00028 0.00000 -0.00207 -0.00257 1.97893 A27 1.49897 0.00017 0.00000 -0.06563 -0.06537 1.43360 A28 2.25766 0.00006 0.00000 -0.00880 -0.00880 2.24886 A29 2.15305 -0.01449 0.00000 -0.02471 -0.02471 2.12834 D1 -0.02005 -0.00057 0.00000 -0.00012 -0.00012 -0.02017 D2 -3.14058 -0.00109 0.00000 -0.00080 -0.00081 -3.14138 D3 3.12232 0.00011 0.00000 0.00010 0.00010 3.12243 D4 0.00180 -0.00041 0.00000 -0.00058 -0.00058 0.00122 D5 0.00479 0.00043 0.00000 0.00060 0.00060 0.00539 D6 -3.13553 0.00055 0.00000 0.00119 0.00119 -3.13434 D7 -3.13756 -0.00022 0.00000 0.00038 0.00038 -3.13718 D8 0.00531 -0.00010 0.00000 0.00097 0.00097 0.00628 D9 0.00836 -0.00031 0.00000 0.00031 0.00031 0.00867 D10 3.03381 -0.00224 0.00000 -0.00693 -0.00693 3.02688 D11 3.12977 0.00018 0.00000 0.00096 0.00097 3.13074 D12 -0.12797 -0.00174 0.00000 -0.00627 -0.00627 -0.13424 D13 0.01731 0.00132 0.00000 -0.00100 -0.00100 0.01632 D14 3.01707 0.00036 0.00000 0.00365 0.00365 3.02073 D15 -3.00653 0.00284 0.00000 0.00616 0.00616 -3.00037 D16 -0.00676 0.00188 0.00000 0.01081 0.01081 0.00405 D17 2.80243 0.00087 0.00000 -0.02597 -0.02591 2.77651 D18 0.00399 0.00087 0.00000 0.02598 0.02592 0.02991 D19 -0.46042 -0.00087 0.00000 -0.03329 -0.03323 -0.49364 D20 3.02434 -0.00087 0.00000 0.01866 0.01861 3.04294 D21 -0.03291 -0.00149 0.00000 0.00153 0.00153 -0.03138 D22 3.12143 -0.00099 0.00000 0.00052 0.00052 3.12194 D23 -3.03299 0.00053 0.00000 -0.00346 -0.00345 -3.03644 D24 0.12135 0.00102 0.00000 -0.00447 -0.00447 0.11689 D25 -2.91588 0.00431 0.00000 0.02543 0.02550 -2.89038 D26 -1.11562 0.00782 0.00000 0.04009 0.04016 -1.07546 D27 0.45592 0.00058 0.00000 -0.06070 -0.06086 0.39507 D28 0.08082 0.00295 0.00000 0.02991 0.02999 0.11081 D29 1.88108 0.00646 0.00000 0.04457 0.04465 1.92573 D30 -2.83057 -0.00078 0.00000 -0.05622 -0.05637 -2.88693 D31 0.02215 0.00060 0.00000 -0.00128 -0.00127 0.02088 D32 -3.12077 0.00048 0.00000 -0.00189 -0.00189 -3.12266 D33 -3.13271 0.00008 0.00000 -0.00025 -0.00025 -3.13296 D34 0.00755 -0.00004 0.00000 -0.00087 -0.00086 0.00669 D35 1.00217 -0.00079 0.00000 -0.01138 -0.01013 0.99204 D36 -3.12564 0.00023 0.00000 -0.00559 -0.00544 -3.13108 D37 -1.14938 -0.00026 0.00000 -0.01523 -0.01664 -1.16602 D38 1.78426 0.00000 0.00000 0.03438 0.03438 1.81864 Item Value Threshold Converged? Maximum Force 0.014492 0.000450 NO RMS Force 0.002860 0.000300 NO Maximum Displacement 0.175587 0.001800 NO RMS Displacement 0.043486 0.001200 NO Predicted change in Energy=-6.901070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688234 -0.502779 -0.008265 2 6 0 -2.827388 -0.963992 0.560060 3 6 0 -3.828527 -0.055990 1.115998 4 6 0 -3.562425 1.376909 1.027566 5 6 0 -2.330724 1.808782 0.374781 6 6 0 -1.431566 0.919129 -0.107904 7 1 0 -5.660690 0.001021 2.265158 8 1 0 -0.934206 -1.181839 -0.406721 9 1 0 -3.029685 -2.031344 0.639962 10 6 0 -5.031712 -0.537749 1.564131 11 6 0 -4.510954 2.292897 1.396361 12 1 0 -2.159923 2.883536 0.302356 13 1 0 -0.504534 1.237528 -0.579446 14 1 0 -4.433631 3.340732 1.132311 15 16 0 -6.406487 0.345515 -0.108245 16 8 0 -5.917159 1.710671 -0.025402 17 8 0 -7.662670 -0.183009 0.317386 18 1 0 -5.328215 2.079605 2.074957 19 1 0 -5.266728 -1.594199 1.547218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.458544 1.461442 0.000000 4 C 2.849344 2.497731 1.460079 0.000000 5 C 2.429574 2.822991 2.504035 1.459359 0.000000 6 C 1.448319 2.437343 2.862554 2.457522 1.353866 7 H 4.604635 3.444736 2.163478 2.797752 4.234406 8 H 1.090160 2.136881 3.458800 3.938516 3.391876 9 H 2.134525 1.089288 2.183296 3.471345 3.912216 10 C 3.694929 2.459448 1.371339 2.472372 3.770425 11 C 4.213849 3.760468 2.462028 1.369215 2.455890 12 H 3.433090 3.913489 3.476646 2.182399 1.090648 13 H 2.180840 3.397178 3.949259 3.457255 2.138189 14 H 4.859084 4.630134 3.450238 2.150947 2.709786 15 S 4.794946 3.869288 2.881989 3.231491 4.357329 16 O 4.773202 4.128349 2.964164 2.600944 3.610027 17 O 5.991844 4.903955 3.918491 4.444065 5.692116 18 H 4.925239 4.220489 2.780186 2.169983 3.456718 19 H 4.051709 2.705923 2.149526 3.464415 4.644891 6 7 8 9 10 6 C 0.000000 7 H 4.935568 0.000000 8 H 2.179616 5.556774 0.000000 9 H 3.437815 3.700534 2.491633 0.000000 10 C 4.228386 1.085046 4.592240 2.663274 0.000000 11 C 3.692246 2.707285 5.302643 4.633072 2.883035 12 H 2.134880 4.941341 4.304933 5.002650 4.641599 13 H 1.087713 6.017197 2.463289 4.306840 5.314309 14 H 4.051505 3.733990 5.921845 5.574287 3.948011 15 S 5.007881 2.511560 5.689267 4.196673 2.338163 16 O 4.555644 2.869729 5.774239 4.773142 2.892408 17 O 6.342101 2.799216 6.840630 4.998495 2.932943 18 H 4.614701 2.113581 6.008582 4.923652 2.683169 19 H 4.874906 1.793146 4.770604 2.453277 1.082407 11 12 13 14 15 11 C 0.000000 12 H 2.659520 0.000000 13 H 4.590100 2.495442 0.000000 14 H 1.083356 2.463250 4.774033 0.000000 15 S 3.106314 4.964217 5.987551 3.795058 0.000000 16 O 2.082742 3.949666 5.461441 2.489630 1.452568 17 O 4.150616 6.299536 7.352629 4.848459 1.427759 18 H 1.083468 3.718400 5.569817 1.810885 2.989333 19 H 3.962760 5.590352 5.934633 5.021927 2.793225 16 17 18 19 16 O 0.000000 17 O 2.598141 0.000000 18 H 2.212347 3.695695 0.000000 19 H 3.717305 3.040475 3.712024 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 2.712050 -1.146110 -0.448041 2 6 0 1.557758 -1.556253 0.128825 3 6 0 0.579995 -0.602733 0.649011 4 6 0 0.886703 0.818459 0.514942 5 6 0 2.133070 1.193910 -0.144857 6 6 0 3.009071 0.263994 -0.593000 7 1 0 -1.255134 -0.456560 1.785484 8 1 0 3.448514 -1.858788 -0.819738 9 1 0 1.325151 -2.614306 0.242691 10 6 0 -0.638325 -1.035585 1.106073 11 6 0 -0.037381 1.772300 0.848119 12 1 0 2.334367 2.260486 -0.251668 13 1 0 3.946863 0.540587 -1.069614 14 1 0 0.070604 2.808262 0.550156 15 16 0 -1.979962 -0.169994 -0.602075 16 8 0 -1.452817 1.182938 -0.561494 17 8 0 -3.252470 -0.648829 -0.166257 18 1 0 -0.863449 1.604491 1.528821 19 1 0 -0.902883 -2.085033 1.122637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115821 0.6924940 0.5931736 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4463118932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\hrc115_sober.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 0.020959 0.000683 0.008654 Ang= 2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.370345841816E-02 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155139 0.000232061 -0.000080711 2 6 -0.000260994 0.000077471 0.000214966 3 6 0.001116588 0.000352375 -0.000036653 4 6 0.001000649 -0.001046284 -0.000547903 5 6 -0.000284574 0.000027317 0.000277681 6 6 0.000108372 -0.000283051 -0.000056456 7 1 0.000177498 -0.000018701 0.000505730 8 1 -0.000001743 -0.000004136 -0.000001896 9 1 0.000009131 0.000001336 -0.000000571 10 6 -0.000615874 -0.000203036 -0.000098949 11 6 -0.000963627 0.000383629 -0.000332108 12 1 0.000001104 -0.000002658 -0.000003883 13 1 -0.000010754 0.000000926 -0.000006804 14 1 0.000219234 0.000337029 0.000323862 15 16 -0.000526965 -0.000569796 -0.000861162 16 8 0.000131856 0.001060431 0.000120741 17 8 -0.000297399 -0.000050269 0.000076216 18 1 -0.000164173 0.000011918 0.000150647 19 1 0.000206532 -0.000306559 0.000357251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116588 RMS 0.000404128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002645190 RMS 0.000622624 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.09609 0.00705 0.00847 0.00909 0.01117 Eigenvalues --- 0.01645 0.01956 0.02273 0.02287 0.02478 Eigenvalues --- 0.02608 0.02787 0.03049 0.03236 0.04102 Eigenvalues --- 0.05021 0.06404 0.06901 0.07851 0.08361 Eigenvalues --- 0.10231 0.10546 0.10680 0.10947 0.11167 Eigenvalues --- 0.11191 0.14022 0.14842 0.15007 0.16472 Eigenvalues --- 0.19249 0.22358 0.25628 0.26254 0.26321 Eigenvalues --- 0.26659 0.27286 0.27493 0.27882 0.28066 Eigenvalues --- 0.28556 0.40397 0.41325 0.42011 0.45249 Eigenvalues --- 0.49458 0.59781 0.63854 0.67187 0.70601 Eigenvalues --- 0.80457 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.71184 -0.28333 -0.23107 0.21610 0.19451 D26 A28 R7 D30 R9 1 0.15490 -0.15452 0.15236 0.14040 0.13971 RFO step: Lambda0=1.772112947D-05 Lambda=-7.69709366D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00648931 RMS(Int)= 0.00001927 Iteration 2 RMS(Cart)= 0.00002975 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00007 0.00000 0.00054 0.00054 2.55928 R2 2.73693 -0.00033 0.00000 -0.00073 -0.00073 2.73620 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R4 2.76173 -0.00017 0.00000 -0.00078 -0.00078 2.76095 R5 2.05846 0.00000 0.00000 -0.00009 -0.00009 2.05837 R6 2.75915 0.00010 0.00000 -0.00169 -0.00168 2.75747 R7 2.59145 0.00064 0.00000 0.00112 0.00112 2.59258 R8 2.75779 -0.00017 0.00000 -0.00155 -0.00155 2.75624 R9 2.58744 0.00175 0.00000 0.00307 0.00307 2.59051 R10 2.55844 0.00011 0.00000 0.00073 0.00073 2.55917 R11 2.06103 0.00000 0.00000 -0.00004 -0.00004 2.06099 R12 2.05548 -0.00001 0.00000 -0.00011 -0.00011 2.05537 R13 2.05044 0.00021 0.00000 0.00000 0.00000 2.05044 R14 2.04545 0.00025 0.00000 0.00036 0.00036 2.04581 R15 2.04725 0.00026 0.00000 0.00083 0.00083 2.04807 R16 3.93581 0.00080 0.00000 -0.01588 -0.01588 3.91993 R17 2.04746 0.00022 0.00000 0.00108 0.00108 2.04854 R18 2.74496 0.00091 0.00000 0.00322 0.00322 2.74817 R19 2.69807 0.00030 0.00000 0.00018 0.00018 2.69825 A1 2.10875 -0.00007 0.00000 0.00007 0.00007 2.10882 A2 2.12133 0.00003 0.00000 -0.00030 -0.00030 2.12103 A3 2.05310 0.00004 0.00000 0.00023 0.00023 2.05333 A4 2.12276 0.00013 0.00000 -0.00037 -0.00037 2.12239 A5 2.11858 -0.00008 0.00000 -0.00011 -0.00011 2.11847 A6 2.04167 -0.00005 0.00000 0.00048 0.00048 2.04216 A7 2.05088 -0.00001 0.00000 0.00008 0.00008 2.05096 A8 2.10259 -0.00045 0.00000 0.00076 0.00076 2.10335 A9 2.12288 0.00051 0.00000 -0.00067 -0.00067 2.12221 A10 2.06160 -0.00018 0.00000 0.00092 0.00091 2.06252 A11 2.11060 0.00127 0.00000 -0.00079 -0.00079 2.10980 A12 2.10272 -0.00104 0.00000 0.00044 0.00044 2.10316 A13 2.12416 0.00020 0.00000 -0.00046 -0.00045 2.12370 A14 2.04148 -0.00009 0.00000 0.00068 0.00068 2.04216 A15 2.11749 -0.00010 0.00000 -0.00022 -0.00022 2.11727 A16 2.09776 -0.00006 0.00000 -0.00020 -0.00020 2.09756 A17 2.05810 0.00003 0.00000 0.00038 0.00038 2.05848 A18 2.12732 0.00003 0.00000 -0.00018 -0.00018 2.12714 A19 2.14753 -0.00018 0.00000 -0.00112 -0.00113 2.14640 A20 2.12736 -0.00015 0.00000 -0.00128 -0.00129 2.12607 A21 1.94859 0.00007 0.00000 -0.00053 -0.00054 1.94804 A22 2.13171 -0.00029 0.00000 0.00005 0.00001 2.13172 A23 1.66779 0.00248 0.00000 0.00646 0.00645 1.67425 A24 2.16463 0.00018 0.00000 -0.00061 -0.00063 2.16400 A25 1.72358 -0.00161 0.00000 0.00337 0.00337 1.72695 A26 1.97893 -0.00001 0.00000 -0.00105 -0.00107 1.97786 A27 1.43360 -0.00015 0.00000 0.00162 0.00162 1.43522 A28 2.24886 -0.00016 0.00000 -0.00232 -0.00232 2.24654 A29 2.12834 0.00265 0.00000 -0.00069 -0.00069 2.12765 D1 -0.02017 0.00014 0.00000 0.00006 0.00006 -0.02011 D2 -3.14138 0.00025 0.00000 0.00004 0.00004 -3.14134 D3 3.12243 -0.00002 0.00000 -0.00010 -0.00010 3.12233 D4 0.00122 0.00009 0.00000 -0.00012 -0.00012 0.00110 D5 0.00539 -0.00010 0.00000 -0.00043 -0.00043 0.00495 D6 -3.13434 -0.00012 0.00000 -0.00036 -0.00036 -3.13470 D7 -3.13718 0.00005 0.00000 -0.00028 -0.00028 -3.13746 D8 0.00628 0.00002 0.00000 -0.00021 -0.00021 0.00608 D9 0.00867 0.00007 0.00000 0.00117 0.00117 0.00984 D10 3.02688 0.00050 0.00000 0.00266 0.00266 3.02954 D11 3.13074 -0.00004 0.00000 0.00118 0.00118 3.13192 D12 -0.13424 0.00039 0.00000 0.00267 0.00267 -0.13157 D13 0.01632 -0.00030 0.00000 -0.00197 -0.00197 0.01435 D14 3.02073 -0.00001 0.00000 0.00278 0.00278 3.02351 D15 -3.00037 -0.00067 0.00000 -0.00358 -0.00358 -3.00395 D16 0.00405 -0.00038 0.00000 0.00116 0.00116 0.00521 D17 2.77651 -0.00063 0.00000 -0.00512 -0.00512 2.77139 D18 0.02991 0.00018 0.00000 0.00430 0.00430 0.03421 D19 -0.49364 -0.00021 0.00000 -0.00351 -0.00351 -0.49715 D20 3.04294 0.00060 0.00000 0.00591 0.00591 3.04885 D21 -0.03138 0.00035 0.00000 0.00168 0.00168 -0.02970 D22 3.12194 0.00023 0.00000 0.00106 0.00106 3.12301 D23 -3.03644 -0.00013 0.00000 -0.00294 -0.00294 -3.03938 D24 0.11689 -0.00025 0.00000 -0.00356 -0.00356 0.11333 D25 -2.89038 -0.00123 0.00000 -0.01472 -0.01472 -2.90509 D26 -1.07546 -0.00158 0.00000 -0.00629 -0.00629 -1.08175 D27 0.39507 -0.00010 0.00000 -0.00004 -0.00004 0.39503 D28 0.11081 -0.00086 0.00000 -0.00983 -0.00983 0.10098 D29 1.92573 -0.00121 0.00000 -0.00140 -0.00140 1.92433 D30 -2.88693 0.00027 0.00000 0.00485 0.00485 -2.88208 D31 0.02088 -0.00015 0.00000 -0.00048 -0.00048 0.02040 D32 -3.12266 -0.00012 0.00000 -0.00056 -0.00056 -3.12322 D33 -3.13296 -0.00002 0.00000 0.00017 0.00017 -3.13279 D34 0.00669 0.00001 0.00000 0.00009 0.00009 0.00678 D35 0.99204 0.00001 0.00000 -0.00251 -0.00251 0.98953 D36 -3.13108 -0.00002 0.00000 -0.00010 -0.00009 -3.13117 D37 -1.16602 0.00009 0.00000 -0.00128 -0.00128 -1.16730 D38 1.81864 0.00008 0.00000 0.00140 0.00140 1.82004 Item Value Threshold Converged? Maximum Force 0.002645 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.022497 0.001800 NO RMS Displacement 0.006472 0.001200 NO Predicted change in Energy=-2.964929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685111 -0.503169 -0.006719 2 6 0 -2.824276 -0.965672 0.561218 3 6 0 -3.827099 -0.058460 1.114320 4 6 0 -3.564025 1.373872 1.022418 5 6 0 -2.332784 1.807538 0.371792 6 6 0 -1.430899 0.918649 -0.108295 7 1 0 -5.656126 -0.001708 2.268266 8 1 0 -0.929542 -1.181729 -0.403102 9 1 0 -3.024592 -2.033243 0.642527 10 6 0 -5.029625 -0.540872 1.565327 11 6 0 -4.515179 2.289125 1.392305 12 1 0 -2.163856 2.882453 0.297698 13 1 0 -0.503918 1.238307 -0.578956 14 1 0 -4.434457 3.339473 1.137625 15 16 0 -6.412737 0.355401 -0.113176 16 8 0 -5.921015 1.721062 -0.023255 17 8 0 -7.669720 -0.171104 0.312912 18 1 0 -5.330501 2.074131 2.073602 19 1 0 -5.259998 -1.598629 1.555757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354311 0.000000 3 C 2.458171 1.461030 0.000000 4 C 2.848284 2.496678 1.459188 0.000000 5 C 2.429427 2.822789 2.503253 1.458539 0.000000 6 C 1.447932 2.437296 2.862045 2.456820 1.354253 7 H 4.603909 3.444215 2.163366 2.796649 4.232563 8 H 1.090160 2.136963 3.458343 3.937475 3.391941 9 H 2.134680 1.089241 2.183203 3.470409 3.911968 10 C 3.695744 2.460133 1.371932 2.471635 3.769948 11 C 4.214671 3.760793 2.462090 1.370838 2.456872 12 H 3.432827 3.913268 3.475949 2.182088 1.090628 13 H 2.180690 3.397290 3.948711 3.456448 2.138386 14 H 4.861514 4.632408 3.451866 2.152792 2.711154 15 S 4.806134 3.882924 2.891981 3.231411 4.357741 16 O 4.784386 4.141249 2.974098 2.601802 3.610947 17 O 6.002331 4.916434 3.926918 4.443769 5.692221 18 H 4.925351 4.220056 2.779997 2.171587 3.457389 19 H 4.052306 2.706009 2.149462 3.463602 4.644602 6 7 8 9 10 6 C 0.000000 7 H 4.934333 0.000000 8 H 2.179418 5.556010 0.000000 9 H 3.437624 3.700693 2.491516 0.000000 10 C 4.228716 1.085046 4.593048 2.664373 0.000000 11 C 3.693614 2.704993 5.303499 4.633237 2.881575 12 H 2.135084 4.939380 4.304908 5.002384 4.640977 13 H 1.087657 6.015776 2.463464 4.306839 5.314645 14 H 4.053894 3.732870 5.924486 5.576640 3.948954 15 S 5.013579 2.524134 5.701952 4.213815 2.352377 16 O 4.562043 2.879092 5.786647 4.788250 2.904224 17 O 6.347272 2.811879 6.853032 5.015319 2.945399 18 H 4.615485 2.110222 6.008588 4.922978 2.680879 19 H 4.875218 1.792970 4.771140 2.453552 1.082595 11 12 13 14 15 11 C 0.000000 12 H 2.660624 0.000000 13 H 4.591329 2.495423 0.000000 14 H 1.083794 2.463731 4.776053 0.000000 15 S 3.099434 4.960624 5.992547 3.792464 0.000000 16 O 2.074339 3.945641 5.466882 2.485307 1.454271 17 O 4.143543 6.295950 7.357350 4.844712 1.427854 18 H 1.084038 3.719524 5.570509 1.811088 2.984504 19 H 3.961831 5.590072 5.935108 5.024063 2.816448 16 17 18 19 16 O 0.000000 17 O 2.598321 0.000000 18 H 2.206847 3.689588 0.000000 19 H 3.735046 3.064189 3.709758 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 2.720982 -1.136228 -0.452502 2 6 0 1.568849 -1.554854 0.123258 3 6 0 0.586111 -0.608413 0.645835 4 6 0 0.884004 0.813984 0.514405 5 6 0 2.127805 1.199222 -0.142777 6 6 0 3.009799 0.275600 -0.593342 7 1 0 -1.245375 -0.474859 1.789501 8 1 0 3.461461 -1.843768 -0.826036 9 1 0 1.342533 -2.614553 0.234004 10 6 0 -0.629402 -1.048751 1.104995 11 6 0 -0.046191 1.761990 0.853846 12 1 0 2.322891 2.267220 -0.246660 13 1 0 3.945999 0.559349 -1.068752 14 1 0 0.060808 2.802399 0.569755 15 16 0 -1.984121 -0.167815 -0.604498 16 8 0 -1.459945 1.187659 -0.551260 17 8 0 -3.255044 -0.651620 -0.169236 18 1 0 -0.869038 1.586164 1.537327 19 1 0 -0.885184 -2.100516 1.124487 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111838 0.6907028 0.5919038 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3059347917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\hrc115_sober.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002758 -0.000287 -0.001309 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372631406685E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016619 -0.000023913 0.000010808 2 6 0.000026426 -0.000011797 -0.000027752 3 6 -0.000159493 -0.000021342 -0.000039705 4 6 -0.000058965 0.000157086 0.000114301 5 6 0.000026097 -0.000018052 -0.000033481 6 6 -0.000013287 0.000031152 0.000004803 7 1 -0.000048129 -0.000012564 -0.000096170 8 1 -0.000000109 -0.000000328 -0.000000116 9 1 -0.000001282 -0.000000423 -0.000000923 10 6 0.000048241 0.000059823 -0.000020705 11 6 -0.000017908 -0.000022351 -0.000034080 12 1 0.000001450 0.000000093 0.000000243 13 1 0.000001243 0.000000677 0.000001788 14 1 0.000046838 -0.000023331 -0.000031476 15 16 0.000125720 0.000004324 0.000183820 16 8 0.000013221 -0.000181351 0.000049627 17 8 0.000050438 -0.000001412 0.000002375 18 1 0.000040672 -0.000000355 -0.000003244 19 1 -0.000064554 0.000064066 -0.000080115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183820 RMS 0.000059587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719597 RMS 0.000171313 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.11282 0.00704 0.00806 0.00910 0.01118 Eigenvalues --- 0.01654 0.01781 0.02211 0.02277 0.02418 Eigenvalues --- 0.02608 0.02780 0.03047 0.03228 0.04096 Eigenvalues --- 0.05005 0.06460 0.06909 0.07882 0.08395 Eigenvalues --- 0.10282 0.10667 0.10944 0.11052 0.11182 Eigenvalues --- 0.11229 0.14022 0.14842 0.15010 0.16472 Eigenvalues --- 0.19372 0.22930 0.25742 0.26256 0.26335 Eigenvalues --- 0.26668 0.27325 0.27495 0.27884 0.28066 Eigenvalues --- 0.28736 0.40417 0.41343 0.42238 0.45248 Eigenvalues --- 0.49667 0.60423 0.63854 0.67267 0.70678 Eigenvalues --- 0.82332 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 A25 1 0.71994 0.27371 0.22733 -0.21617 -0.17244 D27 A29 A28 R7 D30 1 -0.16838 0.15636 0.15206 -0.14964 -0.14306 RFO step: Lambda0=2.654320770D-06 Lambda=-5.37424166D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181805 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55928 0.00000 0.00000 -0.00011 -0.00011 2.55917 R2 2.73620 0.00005 0.00000 0.00014 0.00014 2.73634 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76095 0.00001 0.00000 0.00015 0.00015 2.76110 R5 2.05837 0.00000 0.00000 0.00002 0.00002 2.05839 R6 2.75747 -0.00008 0.00000 0.00039 0.00039 2.75786 R7 2.59258 -0.00005 0.00000 -0.00019 -0.00019 2.59239 R8 2.75624 0.00000 0.00000 0.00032 0.00032 2.75656 R9 2.59051 -0.00028 0.00000 -0.00059 -0.00059 2.58992 R10 2.55917 -0.00001 0.00000 -0.00015 -0.00015 2.55901 R11 2.06099 0.00000 0.00000 0.00002 0.00002 2.06101 R12 2.05537 0.00000 0.00000 0.00002 0.00002 2.05540 R13 2.05044 -0.00004 0.00000 0.00005 0.00005 2.05049 R14 2.04581 -0.00005 0.00000 -0.00001 -0.00001 2.04580 R15 2.04807 -0.00001 0.00000 -0.00005 -0.00005 2.04802 R16 3.91993 -0.00024 0.00000 0.00565 0.00565 3.92558 R17 2.04854 -0.00003 0.00000 -0.00022 -0.00022 2.04832 R18 2.74817 -0.00007 0.00000 -0.00068 -0.00068 2.74750 R19 2.69825 -0.00004 0.00000 0.00001 0.00001 2.69826 A1 2.10882 0.00001 0.00000 -0.00003 -0.00003 2.10879 A2 2.12103 -0.00001 0.00000 0.00006 0.00006 2.12109 A3 2.05333 0.00000 0.00000 -0.00003 -0.00003 2.05330 A4 2.12239 -0.00004 0.00000 0.00010 0.00010 2.12248 A5 2.11847 0.00002 0.00000 -0.00001 -0.00001 2.11846 A6 2.04216 0.00002 0.00000 -0.00008 -0.00008 2.04207 A7 2.05096 0.00001 0.00000 0.00000 0.00000 2.05096 A8 2.10335 0.00012 0.00000 -0.00030 -0.00030 2.10306 A9 2.12221 -0.00015 0.00000 0.00029 0.00029 2.12250 A10 2.06252 0.00006 0.00000 -0.00025 -0.00025 2.06227 A11 2.10980 -0.00039 0.00000 0.00031 0.00031 2.11011 A12 2.10316 0.00032 0.00000 -0.00013 -0.00013 2.10302 A13 2.12370 -0.00005 0.00000 0.00015 0.00015 2.12385 A14 2.04216 0.00003 0.00000 -0.00014 -0.00014 2.04202 A15 2.11727 0.00002 0.00000 -0.00001 -0.00001 2.11726 A16 2.09756 0.00001 0.00000 0.00003 0.00003 2.09759 A17 2.05848 0.00000 0.00000 -0.00006 -0.00006 2.05842 A18 2.12714 0.00000 0.00000 0.00003 0.00003 2.12717 A19 2.14640 0.00006 0.00000 0.00026 0.00026 2.14666 A20 2.12607 0.00004 0.00000 0.00032 0.00032 2.12639 A21 1.94804 -0.00004 0.00000 -0.00009 -0.00009 1.94795 A22 2.13172 0.00004 0.00000 -0.00037 -0.00037 2.13135 A23 1.67425 -0.00070 0.00000 -0.00129 -0.00129 1.67296 A24 2.16400 -0.00004 0.00000 0.00034 0.00033 2.16433 A25 1.72695 0.00056 0.00000 0.00164 0.00164 1.72859 A26 1.97786 0.00002 0.00000 0.00029 0.00029 1.97815 A27 1.43522 0.00002 0.00000 -0.00192 -0.00192 1.43330 A28 2.24654 0.00004 0.00000 0.00046 0.00046 2.24700 A29 2.12765 -0.00072 0.00000 0.00057 0.00057 2.12822 D1 -0.02011 -0.00004 0.00000 -0.00004 -0.00004 -0.02015 D2 -3.14134 -0.00007 0.00000 -0.00004 -0.00004 -3.14138 D3 3.12233 0.00001 0.00000 0.00000 0.00000 3.12233 D4 0.00110 -0.00003 0.00000 0.00000 0.00000 0.00110 D5 0.00495 0.00003 0.00000 -0.00004 -0.00004 0.00491 D6 -3.13470 0.00004 0.00000 -0.00004 -0.00004 -3.13474 D7 -3.13746 -0.00002 0.00000 -0.00008 -0.00008 -3.13754 D8 0.00608 -0.00001 0.00000 -0.00008 -0.00008 0.00600 D9 0.00984 -0.00002 0.00000 0.00011 0.00011 0.00995 D10 3.02954 -0.00014 0.00000 0.00011 0.00011 3.02965 D11 3.13192 0.00001 0.00000 0.00011 0.00011 3.13203 D12 -0.13157 -0.00011 0.00000 0.00011 0.00011 -0.13145 D13 0.01435 0.00009 0.00000 -0.00010 -0.00010 0.01425 D14 3.02351 0.00000 0.00000 -0.00073 -0.00073 3.02278 D15 -3.00395 0.00019 0.00000 -0.00006 -0.00006 -3.00401 D16 0.00521 0.00011 0.00000 -0.00069 -0.00069 0.00452 D17 2.77139 0.00014 0.00000 0.00085 0.00085 2.77225 D18 0.03421 -0.00004 0.00000 -0.00064 -0.00064 0.03357 D19 -0.49715 0.00002 0.00000 0.00083 0.00083 -0.49631 D20 3.04885 -0.00016 0.00000 -0.00065 -0.00065 3.04820 D21 -0.02970 -0.00010 0.00000 0.00002 0.00002 -0.02968 D22 3.12301 -0.00007 0.00000 0.00006 0.00006 3.12307 D23 -3.03938 0.00004 0.00000 0.00061 0.00061 -3.03877 D24 0.11333 0.00007 0.00000 0.00065 0.00065 0.11398 D25 -2.90509 0.00029 0.00000 0.00137 0.00137 -2.90373 D26 -1.08175 0.00051 0.00000 0.00238 0.00238 -1.07937 D27 0.39503 0.00007 0.00000 -0.00078 -0.00078 0.39424 D28 0.10098 0.00018 0.00000 0.00071 0.00071 0.10170 D29 1.92433 0.00041 0.00000 0.00173 0.00173 1.92606 D30 -2.88208 -0.00004 0.00000 -0.00144 -0.00144 -2.88352 D31 0.02040 0.00004 0.00000 0.00006 0.00006 0.02046 D32 -3.12322 0.00003 0.00000 0.00005 0.00005 -3.12317 D33 -3.13279 0.00001 0.00000 0.00001 0.00001 -3.13278 D34 0.00678 0.00000 0.00000 0.00001 0.00001 0.00679 D35 0.98953 -0.00001 0.00000 -0.00064 -0.00064 0.98890 D36 -3.13117 -0.00002 0.00000 -0.00098 -0.00098 -3.13215 D37 -1.16730 -0.00004 0.00000 -0.00103 -0.00104 -1.16834 D38 1.82004 -0.00005 0.00000 0.00007 0.00007 1.82011 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.007916 0.001800 NO RMS Displacement 0.001819 0.001200 NO Predicted change in Energy=-1.359941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685796 -0.503063 -0.007157 2 6 0 -2.825207 -0.965133 0.560504 3 6 0 -3.827525 -0.057650 1.114290 4 6 0 -3.563628 1.374795 1.023222 5 6 0 -2.331919 1.807874 0.372710 6 6 0 -1.430668 0.918728 -0.107862 7 1 0 -5.656934 -0.001019 2.267784 8 1 0 -0.930668 -1.181837 -0.404019 9 1 0 -3.026240 -2.032634 0.641134 10 6 0 -5.030071 -0.540011 1.564997 11 6 0 -4.514061 2.290465 1.392780 12 1 0 -2.162269 2.882729 0.299247 13 1 0 -0.503450 1.238027 -0.578329 14 1 0 -4.432620 3.340532 1.137285 15 16 0 -6.412313 0.352335 -0.112171 16 8 0 -5.921718 1.718109 -0.023626 17 8 0 -7.668685 -0.175293 0.314351 18 1 0 -5.330407 2.076038 2.072847 19 1 0 -5.261279 -1.597568 1.554276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458260 1.461111 0.000000 4 C 2.848559 2.496926 1.459396 0.000000 5 C 2.429445 2.822794 2.503390 1.458709 0.000000 6 C 1.448006 2.437290 2.862149 2.457004 1.354172 7 H 4.604057 3.444270 2.163444 2.797093 4.233098 8 H 1.090161 2.136947 3.458445 3.937749 3.391929 9 H 2.134633 1.089254 2.183231 3.470642 3.911986 10 C 3.695566 2.459910 1.371832 2.471933 3.770163 11 C 4.214583 3.760828 2.462221 1.370528 2.456661 12 H 3.432856 3.913283 3.476090 2.182157 1.090638 13 H 2.180728 3.397265 3.948825 3.456640 2.138340 14 H 4.860866 4.631976 3.451712 2.152273 2.710454 15 S 4.804446 3.880148 2.890229 3.232576 4.359280 16 O 4.782981 4.138764 2.972173 2.602756 3.612727 17 O 6.000480 4.913625 3.925334 4.444858 5.693631 18 H 4.925583 4.220418 2.780307 2.171396 3.457356 19 H 4.052171 2.705920 2.149554 3.463955 4.644813 6 7 8 9 10 6 C 0.000000 7 H 4.934668 0.000000 8 H 2.179469 5.556118 0.000000 9 H 3.437642 3.700540 2.491510 0.000000 10 C 4.228720 1.085071 4.592827 2.663979 0.000000 11 C 3.693359 2.706047 5.303402 4.633332 2.882276 12 H 2.135012 4.940022 4.304895 5.002412 4.641288 13 H 1.087669 6.016144 2.463462 4.306830 5.314655 14 H 4.053053 3.734024 5.923775 5.576288 3.949493 15 S 5.013742 2.521833 5.699762 4.209637 2.349419 16 O 4.562415 2.876816 5.784890 4.784743 2.901355 17 O 6.347283 2.809522 6.850551 5.010868 2.942689 18 H 4.615498 2.111584 6.008853 4.923431 2.681757 19 H 4.875247 1.792932 4.770948 2.453265 1.082590 11 12 13 14 15 11 C 0.000000 12 H 2.660360 0.000000 13 H 4.591067 2.495368 0.000000 14 H 1.083767 2.463003 4.775168 0.000000 15 S 3.102351 4.963369 5.993031 3.796004 0.000000 16 O 2.077328 3.948929 5.467705 2.489455 1.453912 17 O 4.146640 6.298598 7.357645 4.848749 1.427859 18 H 1.083924 3.719342 5.570503 1.811144 2.985963 19 H 3.962476 5.590351 5.935111 5.024479 2.811414 16 17 18 19 16 O 0.000000 17 O 2.598287 0.000000 18 H 2.207478 3.691658 0.000000 19 H 3.730907 3.058739 3.710670 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 2.718916 -1.139243 -0.451243 2 6 0 1.565933 -1.555254 0.124578 3 6 0 0.584761 -0.606633 0.646368 4 6 0 0.885233 0.815340 0.513901 5 6 0 2.130076 1.197577 -0.143435 6 6 0 3.010390 0.272016 -0.593066 7 1 0 -1.247156 -0.469423 1.789060 8 1 0 3.458157 -1.848405 -0.824154 9 1 0 1.337594 -2.614458 0.236034 10 6 0 -0.631389 -1.044824 1.105595 11 6 0 -0.043137 1.765324 0.851546 12 1 0 2.327200 2.265135 -0.248094 13 1 0 3.947249 0.553623 -1.068479 14 1 0 0.065896 2.804894 0.565263 15 16 0 -1.983954 -0.168463 -0.603887 16 8 0 -1.459255 1.186543 -0.553772 17 8 0 -3.254964 -0.651254 -0.167737 18 1 0 -0.867329 1.591981 1.533859 19 1 0 -0.889282 -2.096063 1.125304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112575 0.6908497 0.5919555 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3155620561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\hrc115_sober.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000842 0.000019 0.000382 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776290550E-02 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000920 0.000002059 -0.000000778 2 6 -0.000002409 -0.000000310 -0.000000408 3 6 -0.000001835 0.000005469 -0.000012988 4 6 0.000017197 -0.000005750 0.000013380 5 6 -0.000003744 -0.000001161 0.000001499 6 6 0.000000688 -0.000002582 -0.000000989 7 1 -0.000000677 -0.000000269 -0.000004611 8 1 0.000000031 0.000000066 -0.000000025 9 1 0.000000212 0.000000080 0.000000744 10 6 -0.000004896 0.000001498 0.000005411 11 6 -0.000024227 0.000007215 -0.000011634 12 1 0.000000335 -0.000000097 0.000000735 13 1 -0.000000084 -0.000000103 0.000000066 14 1 0.000015831 0.000005023 0.000002031 15 16 0.000004421 -0.000022421 0.000004794 16 8 -0.000002941 0.000010977 0.000006757 17 8 0.000001303 -0.000000678 0.000001074 18 1 0.000001364 -0.000001726 -0.000000202 19 1 -0.000001487 0.000002712 -0.000004854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024227 RMS 0.000006808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000041204 RMS 0.000009393 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10843 0.00699 0.00745 0.00890 0.01113 Eigenvalues --- 0.01520 0.01704 0.02179 0.02282 0.02359 Eigenvalues --- 0.02610 0.02778 0.03049 0.03235 0.04106 Eigenvalues --- 0.04997 0.06447 0.06914 0.07863 0.08387 Eigenvalues --- 0.10280 0.10666 0.10944 0.11059 0.11183 Eigenvalues --- 0.11233 0.14023 0.14842 0.15007 0.16472 Eigenvalues --- 0.19367 0.22792 0.25723 0.26255 0.26330 Eigenvalues --- 0.26664 0.27319 0.27494 0.27884 0.28066 Eigenvalues --- 0.28660 0.40414 0.41345 0.42214 0.45248 Eigenvalues --- 0.49676 0.60419 0.63854 0.67273 0.70678 Eigenvalues --- 0.82372 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 A25 1 -0.69261 -0.29910 -0.25145 0.21599 0.19168 A29 A28 R7 D27 D26 1 -0.16122 -0.16116 0.15164 0.14552 0.14140 RFO step: Lambda0=1.311501188D-08 Lambda=-5.04329910D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031064 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73634 0.00000 0.00000 0.00000 0.00000 2.73634 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 -0.00001 0.00000 0.00001 0.00001 2.75786 R7 2.59239 0.00000 0.00000 0.00000 0.00000 2.59239 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58992 0.00000 0.00000 -0.00001 -0.00001 2.58991 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04802 0.00001 0.00000 0.00002 0.00002 2.04804 R16 3.92558 -0.00001 0.00000 0.00061 0.00061 3.92620 R17 2.04832 0.00000 0.00000 -0.00002 -0.00002 2.04830 R18 2.74750 0.00002 0.00000 0.00002 0.00002 2.74751 R19 2.69826 0.00000 0.00000 0.00001 0.00001 2.69827 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10879 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05096 0.00000 0.00000 0.00001 0.00001 2.05097 A8 2.10306 0.00001 0.00000 -0.00003 -0.00003 2.10303 A9 2.12250 -0.00001 0.00000 0.00003 0.00003 2.12253 A10 2.06227 0.00000 0.00000 -0.00002 -0.00002 2.06225 A11 2.11011 -0.00002 0.00000 0.00004 0.00004 2.11016 A12 2.10302 0.00002 0.00000 -0.00002 -0.00002 2.10300 A13 2.12385 0.00000 0.00000 0.00002 0.00002 2.12387 A14 2.04202 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11726 0.00000 0.00000 -0.00001 -0.00001 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14666 0.00000 0.00000 -0.00001 -0.00001 2.14665 A20 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A21 1.94795 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13135 0.00000 0.00000 -0.00013 -0.00013 2.13122 A23 1.67296 -0.00003 0.00000 0.00004 0.00004 1.67299 A24 2.16433 0.00000 0.00000 0.00005 0.00005 2.16439 A25 1.72859 0.00004 0.00000 0.00053 0.00053 1.72911 A26 1.97815 0.00001 0.00000 0.00006 0.00006 1.97821 A27 1.43330 0.00000 0.00000 -0.00046 -0.00046 1.43285 A28 2.24700 0.00000 0.00000 -0.00002 -0.00002 2.24698 A29 2.12822 -0.00004 0.00000 -0.00001 -0.00001 2.12821 D1 -0.02015 0.00000 0.00000 0.00001 0.00001 -0.02014 D2 -3.14138 0.00000 0.00000 0.00002 0.00002 -3.14136 D3 3.12233 0.00000 0.00000 0.00000 0.00000 3.12233 D4 0.00110 0.00000 0.00000 0.00001 0.00001 0.00111 D5 0.00491 0.00000 0.00000 -0.00006 -0.00006 0.00485 D6 -3.13474 0.00000 0.00000 -0.00006 -0.00006 -3.13480 D7 -3.13754 0.00000 0.00000 -0.00005 -0.00005 -3.13760 D8 0.00600 0.00000 0.00000 -0.00005 -0.00005 0.00595 D9 0.00995 0.00000 0.00000 0.00011 0.00011 0.01006 D10 3.02965 -0.00001 0.00000 0.00020 0.00020 3.02985 D11 3.13203 0.00000 0.00000 0.00010 0.00010 3.13213 D12 -0.13145 0.00000 0.00000 0.00019 0.00019 -0.13126 D13 0.01425 0.00000 0.00000 -0.00018 -0.00018 0.01407 D14 3.02278 0.00000 0.00000 -0.00023 -0.00023 3.02255 D15 -3.00401 0.00001 0.00000 -0.00027 -0.00027 -3.00428 D16 0.00452 0.00000 0.00000 -0.00031 -0.00031 0.00420 D17 2.77225 0.00001 0.00000 0.00003 0.00003 2.77227 D18 0.03357 0.00000 0.00000 0.00002 0.00002 0.03359 D19 -0.49631 0.00000 0.00000 0.00012 0.00012 -0.49620 D20 3.04820 -0.00001 0.00000 0.00011 0.00011 3.04831 D21 -0.02968 0.00000 0.00000 0.00014 0.00014 -0.02954 D22 3.12307 0.00000 0.00000 0.00013 0.00013 3.12320 D23 -3.03877 0.00000 0.00000 0.00018 0.00018 -3.03859 D24 0.11398 0.00001 0.00000 0.00017 0.00017 0.11415 D25 -2.90373 0.00001 0.00000 -0.00019 -0.00019 -2.90392 D26 -1.07937 0.00003 0.00000 0.00043 0.00043 -1.07893 D27 0.39424 0.00001 0.00000 -0.00009 -0.00009 0.39415 D28 0.10170 0.00000 0.00000 -0.00024 -0.00024 0.10146 D29 1.92606 0.00002 0.00000 0.00039 0.00039 1.92645 D30 -2.88352 0.00000 0.00000 -0.00014 -0.00014 -2.88366 D31 0.02046 0.00000 0.00000 -0.00002 -0.00002 0.02044 D32 -3.12317 0.00000 0.00000 -0.00002 -0.00002 -3.12318 D33 -3.13278 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D34 0.00679 0.00000 0.00000 -0.00001 -0.00001 0.00678 D35 0.98890 0.00000 0.00000 -0.00044 -0.00044 0.98845 D36 -3.13215 -0.00001 0.00000 -0.00045 -0.00045 -3.13259 D37 -1.16834 0.00000 0.00000 -0.00048 -0.00048 -1.16882 D38 1.82011 0.00000 0.00000 0.00036 0.00036 1.82047 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001367 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.865906D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0773 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8248 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6456 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3788 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0021 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5113 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4962 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6102 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1592 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9007 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4944 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6877 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3099 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9945 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8332 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6095 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1176 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8534 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0071 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0408 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3396 -DE/DX = 0.0 ! ! A27 A(16,11,18) 82.1223 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7436 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9379 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1547 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9879 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8963 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.063 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2811 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6072 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7679 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3438 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.57 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5862 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.452 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5318 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8165 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1924 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.117 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2588 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.838 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9235 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4367 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6489 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.7007 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9388 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1088 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5307 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3714 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8431 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5884 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8268 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.355 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2135 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.172 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9442 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4949 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3889 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.6596 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.4587 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -66.941 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) 104.2847 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685796 -0.503063 -0.007157 2 6 0 -2.825207 -0.965133 0.560504 3 6 0 -3.827525 -0.057650 1.114290 4 6 0 -3.563628 1.374795 1.023222 5 6 0 -2.331919 1.807874 0.372710 6 6 0 -1.430668 0.918728 -0.107862 7 1 0 -5.656934 -0.001019 2.267784 8 1 0 -0.930668 -1.181837 -0.404019 9 1 0 -3.026240 -2.032634 0.641134 10 6 0 -5.030071 -0.540011 1.564997 11 6 0 -4.514061 2.290465 1.392780 12 1 0 -2.162269 2.882729 0.299247 13 1 0 -0.503450 1.238027 -0.578329 14 1 0 -4.432620 3.340532 1.137285 15 16 0 -6.412313 0.352335 -0.112171 16 8 0 -5.921718 1.718109 -0.023626 17 8 0 -7.668685 -0.175293 0.314351 18 1 0 -5.330407 2.076038 2.072847 19 1 0 -5.261279 -1.597568 1.554276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458260 1.461111 0.000000 4 C 2.848559 2.496926 1.459396 0.000000 5 C 2.429445 2.822794 2.503390 1.458709 0.000000 6 C 1.448006 2.437290 2.862149 2.457004 1.354172 7 H 4.604057 3.444270 2.163444 2.797093 4.233098 8 H 1.090161 2.136947 3.458445 3.937749 3.391929 9 H 2.134633 1.089254 2.183231 3.470642 3.911986 10 C 3.695566 2.459910 1.371832 2.471933 3.770163 11 C 4.214583 3.760828 2.462221 1.370528 2.456661 12 H 3.432856 3.913283 3.476090 2.182157 1.090638 13 H 2.180728 3.397265 3.948825 3.456640 2.138340 14 H 4.860866 4.631976 3.451712 2.152273 2.710454 15 S 4.804446 3.880148 2.890229 3.232576 4.359280 16 O 4.782981 4.138764 2.972173 2.602756 3.612727 17 O 6.000480 4.913625 3.925334 4.444858 5.693631 18 H 4.925583 4.220418 2.780307 2.171396 3.457356 19 H 4.052171 2.705920 2.149554 3.463955 4.644813 6 7 8 9 10 6 C 0.000000 7 H 4.934668 0.000000 8 H 2.179469 5.556118 0.000000 9 H 3.437642 3.700540 2.491510 0.000000 10 C 4.228720 1.085071 4.592827 2.663979 0.000000 11 C 3.693359 2.706047 5.303402 4.633332 2.882276 12 H 2.135012 4.940022 4.304895 5.002412 4.641288 13 H 1.087669 6.016144 2.463462 4.306830 5.314655 14 H 4.053053 3.734024 5.923775 5.576288 3.949493 15 S 5.013742 2.521833 5.699762 4.209637 2.349419 16 O 4.562415 2.876816 5.784890 4.784743 2.901355 17 O 6.347283 2.809522 6.850551 5.010868 2.942689 18 H 4.615498 2.111584 6.008853 4.923431 2.681757 19 H 4.875247 1.792932 4.770948 2.453265 1.082590 11 12 13 14 15 11 C 0.000000 12 H 2.660360 0.000000 13 H 4.591067 2.495368 0.000000 14 H 1.083767 2.463003 4.775168 0.000000 15 S 3.102351 4.963369 5.993031 3.796004 0.000000 16 O 2.077328 3.948929 5.467705 2.489455 1.453912 17 O 4.146640 6.298598 7.357645 4.848749 1.427859 18 H 1.083924 3.719342 5.570503 1.811144 2.985963 19 H 3.962476 5.590351 5.935111 5.024479 2.811414 16 17 18 19 16 O 0.000000 17 O 2.598287 0.000000 18 H 2.207478 3.691658 0.000000 19 H 3.730907 3.058739 3.710670 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 2.718916 -1.139243 -0.451243 2 6 0 1.565933 -1.555254 0.124578 3 6 0 0.584761 -0.606633 0.646368 4 6 0 0.885233 0.815340 0.513901 5 6 0 2.130076 1.197577 -0.143435 6 6 0 3.010390 0.272016 -0.593066 7 1 0 -1.247156 -0.469423 1.789060 8 1 0 3.458157 -1.848405 -0.824154 9 1 0 1.337594 -2.614458 0.236034 10 6 0 -0.631389 -1.044824 1.105595 11 6 0 -0.043137 1.765324 0.851546 12 1 0 2.327200 2.265135 -0.248094 13 1 0 3.947249 0.553623 -1.068479 14 1 0 0.065896 2.804894 0.565263 15 16 0 -1.983954 -0.168463 -0.603887 16 8 0 -1.459255 1.186543 -0.553772 17 8 0 -3.254964 -0.651254 -0.167737 18 1 0 -0.867329 1.591981 1.533859 19 1 0 -0.889282 -2.096063 1.125304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112575 0.6908497 0.5919555 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16876 -1.10167 -1.08059 -1.01845 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77588 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61352 -0.59375 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44369 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03880 -0.01313 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16550 0.17960 0.18552 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21089 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23447 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259774 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795530 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142524 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069780 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221139 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821434 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858729 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839418 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543422 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089203 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856677 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845518 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852223 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801900 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638731 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633130 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852425 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823319 Mulliken charges: 1 1 C -0.055123 2 C -0.259774 3 C 0.204470 4 C -0.142524 5 C -0.069780 6 C -0.221139 7 H 0.178566 8 H 0.141271 9 H 0.160582 10 C -0.543422 11 C -0.089203 12 H 0.143323 13 H 0.154482 14 H 0.147777 15 S 1.198100 16 O -0.638731 17 O -0.633130 18 H 0.147575 19 H 0.176681 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086147 2 C -0.099193 3 C 0.204470 4 C -0.142524 5 C 0.073543 6 C -0.066657 10 C -0.188176 11 C 0.206149 15 S 1.198100 16 O -0.638731 17 O -0.633130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8186 Y= 0.5587 Z= -0.3808 Tot= 2.8985 N-N= 3.373155620561D+02 E-N=-6.031479201366D+02 KE=-3.430477215305D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RPM6|ZDO|C8H8O2S1|HRC115|25-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.6857963043,-0.5030632386,-0 .0071574329|C,-2.8252068952,-0.9651327597,0.5605041355|C,-3.8275254424 ,-0.0576503504,1.1142901474|C,-3.5636283461,1.3747954098,1.0232219933| C,-2.3319186379,1.8078738226,0.3727102522|C,-1.430668238,0.9187279912, -0.1078622432|H,-5.6569335974,-0.0010192634,2.2677837867|H,-0.93066849 64,-1.1818372465,-0.4040191965|H,-3.0262399792,-2.0326340953,0.6411341 625|C,-5.0300706858,-0.54001051,1.5649967777|C,-4.5140611987,2.2904651 336,1.3927796065|H,-2.1622693008,2.8827288355,0.2992467354|H,-0.503450 2112,1.238027216,-0.5783290438|H,-4.4326197904,3.3405321828,1.13728536 48|S,-6.4123133596,0.3523354181,-0.1121711161|O,-5.9217175815,1.718108 6165,-0.0236260794|O,-7.6686847267,-0.1752931792,0.3143510103|H,-5.330 4069906,2.0760377575,2.0728468793|H,-5.2612789978,-1.5975682406,1.5542 762603||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=7.751e-0 09|RMSF=6.808e-006|Dipole=1.1022977,0.2522126,-0.1475364|PG=C01 [X(C8H 8O2S1)]||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 16:48:15 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\hrc115_sober.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6857963043,-0.5030632386,-0.0071574329 C,0,-2.8252068952,-0.9651327597,0.5605041355 C,0,-3.8275254424,-0.0576503504,1.1142901474 C,0,-3.5636283461,1.3747954098,1.0232219933 C,0,-2.3319186379,1.8078738226,0.3727102522 C,0,-1.430668238,0.9187279912,-0.1078622432 H,0,-5.6569335974,-0.0010192634,2.2677837867 H,0,-0.9306684964,-1.1818372465,-0.4040191965 H,0,-3.0262399792,-2.0326340953,0.6411341625 C,0,-5.0300706858,-0.54001051,1.5649967777 C,0,-4.5140611987,2.2904651336,1.3927796065 H,0,-2.1622693008,2.8827288355,0.2992467354 H,0,-0.5034502112,1.238027216,-0.5783290438 H,0,-4.4326197904,3.3405321828,1.1372853648 S,0,-6.4123133596,0.3523354181,-0.1121711161 O,0,-5.9217175815,1.7181086165,-0.0236260794 O,0,-7.6686847267,-0.1752931792,0.3143510103 H,0,-5.3304069906,2.0760377575,2.0728468793 H,0,-5.2612789978,-1.5975682406,1.5542762603 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0773 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8248 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6456 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3788 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0021 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5113 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4962 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6102 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1592 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9007 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4944 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6877 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3099 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1832 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.939 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9945 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8332 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6095 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1176 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8534 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0071 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.0408 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3396 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 82.1223 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7436 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 121.9379 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1547 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9879 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8963 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.063 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2811 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6072 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7679 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3438 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.57 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5862 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.452 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5318 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8165 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1924 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.117 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2588 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.838 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9235 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4367 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6489 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.7007 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9388 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.1088 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5307 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3714 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.8431 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5884 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8268 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 110.355 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2135 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.172 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9442 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4949 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3889 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 56.6596 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -179.4587 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -66.941 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 104.2847 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 -1.685796 -0.503063 -0.007157 2 6 0 -2.825207 -0.965133 0.560504 3 6 0 -3.827525 -0.057650 1.114290 4 6 0 -3.563628 1.374795 1.023222 5 6 0 -2.331919 1.807874 0.372710 6 6 0 -1.430668 0.918728 -0.107862 7 1 0 -5.656934 -0.001019 2.267784 8 1 0 -0.930668 -1.181837 -0.404019 9 1 0 -3.026240 -2.032634 0.641134 10 6 0 -5.030071 -0.540011 1.564997 11 6 0 -4.514061 2.290465 1.392780 12 1 0 -2.162269 2.882729 0.299247 13 1 0 -0.503450 1.238027 -0.578329 14 1 0 -4.432620 3.340532 1.137285 15 16 0 -6.412313 0.352335 -0.112171 16 8 0 -5.921718 1.718109 -0.023626 17 8 0 -7.668685 -0.175293 0.314351 18 1 0 -5.330407 2.076038 2.072847 19 1 0 -5.261279 -1.597568 1.554276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458260 1.461111 0.000000 4 C 2.848559 2.496926 1.459396 0.000000 5 C 2.429445 2.822794 2.503390 1.458709 0.000000 6 C 1.448006 2.437290 2.862149 2.457004 1.354172 7 H 4.604057 3.444270 2.163444 2.797093 4.233098 8 H 1.090161 2.136947 3.458445 3.937749 3.391929 9 H 2.134633 1.089254 2.183231 3.470642 3.911986 10 C 3.695566 2.459910 1.371832 2.471933 3.770163 11 C 4.214583 3.760828 2.462221 1.370528 2.456661 12 H 3.432856 3.913283 3.476090 2.182157 1.090638 13 H 2.180728 3.397265 3.948825 3.456640 2.138340 14 H 4.860866 4.631976 3.451712 2.152273 2.710454 15 S 4.804446 3.880148 2.890229 3.232576 4.359280 16 O 4.782981 4.138764 2.972173 2.602756 3.612727 17 O 6.000480 4.913625 3.925334 4.444858 5.693631 18 H 4.925583 4.220418 2.780307 2.171396 3.457356 19 H 4.052171 2.705920 2.149554 3.463955 4.644813 6 7 8 9 10 6 C 0.000000 7 H 4.934668 0.000000 8 H 2.179469 5.556118 0.000000 9 H 3.437642 3.700540 2.491510 0.000000 10 C 4.228720 1.085071 4.592827 2.663979 0.000000 11 C 3.693359 2.706047 5.303402 4.633332 2.882276 12 H 2.135012 4.940022 4.304895 5.002412 4.641288 13 H 1.087669 6.016144 2.463462 4.306830 5.314655 14 H 4.053053 3.734024 5.923775 5.576288 3.949493 15 S 5.013742 2.521833 5.699762 4.209637 2.349419 16 O 4.562415 2.876816 5.784890 4.784743 2.901355 17 O 6.347283 2.809522 6.850551 5.010868 2.942689 18 H 4.615498 2.111584 6.008853 4.923431 2.681757 19 H 4.875247 1.792932 4.770948 2.453265 1.082590 11 12 13 14 15 11 C 0.000000 12 H 2.660360 0.000000 13 H 4.591067 2.495368 0.000000 14 H 1.083767 2.463003 4.775168 0.000000 15 S 3.102351 4.963369 5.993031 3.796004 0.000000 16 O 2.077328 3.948929 5.467705 2.489455 1.453912 17 O 4.146640 6.298598 7.357645 4.848749 1.427859 18 H 1.083924 3.719342 5.570503 1.811144 2.985963 19 H 3.962476 5.590351 5.935111 5.024479 2.811414 16 17 18 19 16 O 0.000000 17 O 2.598287 0.000000 18 H 2.207478 3.691658 0.000000 19 H 3.730907 3.058739 3.710670 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 2.718916 -1.139243 -0.451243 2 6 0 1.565933 -1.555254 0.124578 3 6 0 0.584761 -0.606633 0.646368 4 6 0 0.885233 0.815340 0.513901 5 6 0 2.130076 1.197577 -0.143435 6 6 0 3.010390 0.272016 -0.593066 7 1 0 -1.247156 -0.469423 1.789060 8 1 0 3.458157 -1.848405 -0.824154 9 1 0 1.337594 -2.614458 0.236034 10 6 0 -0.631389 -1.044824 1.105595 11 6 0 -0.043137 1.765324 0.851546 12 1 0 2.327200 2.265135 -0.248094 13 1 0 3.947249 0.553623 -1.068479 14 1 0 0.065896 2.804894 0.565263 15 16 0 -1.983954 -0.168463 -0.603887 16 8 0 -1.459255 1.186543 -0.553772 17 8 0 -3.254964 -0.651254 -0.167737 18 1 0 -0.867329 1.591981 1.533859 19 1 0 -0.889282 -2.096063 1.125304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112575 0.6908497 0.5919555 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3155620561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\hrc115_sober.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776290288E-02 A.U. after 2 cycles NFock= 1 Conv=0.96D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.49D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16876 -1.10167 -1.08059 -1.01845 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77588 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61352 -0.59375 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44369 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03880 -0.01313 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16550 0.17960 0.18552 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21089 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23447 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259774 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795530 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142524 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069780 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221139 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821434 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858729 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839418 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543422 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089203 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856677 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845518 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852223 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801900 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638731 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633130 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852425 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823319 Mulliken charges: 1 1 C -0.055123 2 C -0.259774 3 C 0.204470 4 C -0.142524 5 C -0.069780 6 C -0.221139 7 H 0.178566 8 H 0.141271 9 H 0.160582 10 C -0.543422 11 C -0.089203 12 H 0.143323 13 H 0.154482 14 H 0.147777 15 S 1.198100 16 O -0.638731 17 O -0.633130 18 H 0.147575 19 H 0.176681 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086147 2 C -0.099193 3 C 0.204470 4 C -0.142524 5 C 0.073543 6 C -0.066657 10 C -0.188176 11 C 0.206149 15 S 1.198100 16 O -0.638731 17 O -0.633130 APT charges: 1 1 C 0.118515 2 C -0.407719 3 C 0.488790 4 C -0.430150 5 C 0.039211 6 C -0.438977 7 H 0.186784 8 H 0.172893 9 H 0.183925 10 C -0.885372 11 C 0.039334 12 H 0.161253 13 H 0.200999 14 H 0.185762 15 S 1.399731 16 O -0.536302 17 O -0.835812 18 H 0.129411 19 H 0.227707 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291408 2 C -0.223794 3 C 0.488790 4 C -0.430150 5 C 0.200464 6 C -0.237978 10 C -0.470882 11 C 0.354507 15 S 1.399731 16 O -0.536302 17 O -0.835812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8186 Y= 0.5587 Z= -0.3808 Tot= 2.8985 N-N= 3.373155620561D+02 E-N=-6.031479201355D+02 KE=-3.430477215085D+01 Exact polarizability: 159.955 11.117 117.252 -17.463 0.062 47.193 Approx polarizability: 127.254 14.943 106.593 -18.817 -1.831 37.929 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.5671 -1.4000 -0.6562 -0.4046 0.1082 0.4246 Low frequencies --- 1.1161 66.1043 95.9922 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2327593 37.4125687 41.2859933 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.5671 66.1043 95.9922 Red. masses -- 7.2590 7.5147 5.8466 Frc consts -- 0.5286 0.0193 0.0317 IR Inten -- 33.3314 3.0359 0.9202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7536 158.2930 218.2506 Red. masses -- 4.9999 13.1308 5.5475 Frc consts -- 0.0342 0.1938 0.1557 IR Inten -- 3.9325 6.9516 38.7932 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.02 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.18 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2702 291.7795 303.9470 Red. masses -- 3.7032 10.5358 10.9131 Frc consts -- 0.1249 0.5285 0.5940 IR Inten -- 8.3131 42.1172 109.5455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.05 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 17 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.23 -0.09 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.13 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.44 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0649 419.6427 436.5509 Red. masses -- 2.7370 2.6538 2.5804 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.5604 4.4523 8.3152 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2569 489.3906 558.2110 Red. masses -- 2.8235 4.8027 6.7800 Frc consts -- 0.3343 0.6777 1.2447 IR Inten -- 7.6194 0.5071 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.08 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5164 712.6776 747.4106 Red. masses -- 1.4200 1.7284 1.1260 Frc consts -- 0.4188 0.5172 0.3706 IR Inten -- 21.3453 0.6964 7.5371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7803 822.3780 855.4505 Red. masses -- 1.2855 5.2296 2.8849 Frc consts -- 0.5016 2.0838 1.2438 IR Inten -- 51.7345 5.3893 28.5577 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3815 897.8431 945.4659 Red. masses -- 4.4412 1.6023 1.5384 Frc consts -- 2.0885 0.7610 0.8102 IR Inten -- 84.1104 16.5055 6.3049 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.10 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.24 0.12 0.20 15 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6349 962.5762 985.6909 Red. masses -- 1.5447 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0149 1.4681 3.7740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5201 1058.0261 1106.3607 Red. masses -- 1.3832 1.2669 1.7929 Frc consts -- 0.8824 0.8356 1.2930 IR Inten -- 122.5287 19.8591 4.0107 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9175 1178.5756 1194.4454 Red. masses -- 1.3698 11.5656 1.0587 Frc consts -- 1.0990 9.4653 0.8900 IR Inten -- 11.9657 266.7490 1.8166 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.06 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4382 1301.9333 1322.5729 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0047 27.1005 23.0411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6779 1382.1710 1448.0859 Red. masses -- 1.9048 1.9547 6.5215 Frc consts -- 2.0748 2.2001 8.0572 IR Inten -- 7.2037 14.5186 16.7355 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7489 1651.1278 1658.8187 Red. masses -- 8.3368 9.6259 9.8551 Frc consts -- 12.1498 15.4615 15.9776 IR Inten -- 140.2995 98.3898 18.0991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.04 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2782 2707.7534 2709.9207 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0372 4.7355 4.7331 IR Inten -- 48.6863 34.7938 63.6045 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 0.02 0.07 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.9004 2746.8397 2756.4971 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.5561 50.2200 71.9947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.07 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2530 2765.5694 2776.0097 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7466 4.8424 4.7896 IR Inten -- 225.1365 209.3653 111.8838 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.19 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.69 -0.19 0.02 0.22 -0.06 0.02 0.17 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.36 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.319792612.349803048.77857 X 0.99981 -0.00228 -0.01923 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01126 0.69085 0.59196 1 imaginary frequencies ignored. Zero-point vibrational energy 346299.5 (Joules/Mol) 82.76757 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.11 155.03 227.75 314.01 (Kelvin) 344.26 419.81 437.31 500.79 603.77 628.10 644.94 704.12 803.14 1017.96 1025.38 1075.36 1170.85 1183.22 1230.80 1285.38 1291.79 1360.31 1374.94 1384.93 1418.19 1497.07 1522.26 1591.80 1678.93 1695.71 1718.54 1829.31 1873.19 1902.88 1956.27 1988.63 2083.47 2262.83 2375.60 2386.67 2495.24 3895.85 3898.97 3947.86 3952.08 3965.98 3972.82 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092076 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.224 99.481 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.868 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.974 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857904D-44 -44.066561 -101.467007 Total V=0 0.400326D+17 16.602413 38.228470 Vib (Bot) 0.104719D-57 -57.979974 -133.503824 Vib (Bot) 1 0.312157D+01 0.494372 1.138335 Vib (Bot) 2 0.213959D+01 0.330330 0.760612 Vib (Bot) 3 0.190164D+01 0.279128 0.642716 Vib (Bot) 4 0.127783D+01 0.106472 0.245161 Vib (Bot) 5 0.906977D+00 -0.042404 -0.097638 Vib (Bot) 6 0.819768D+00 -0.086309 -0.198734 Vib (Bot) 7 0.654766D+00 -0.183914 -0.423477 Vib (Bot) 8 0.624294D+00 -0.204611 -0.471134 Vib (Bot) 9 0.530737D+00 -0.275121 -0.633489 Vib (Bot) 10 0.418540D+00 -0.378263 -0.870982 Vib (Bot) 11 0.397078D+00 -0.401124 -0.923623 Vib (Bot) 12 0.383105D+00 -0.416682 -0.959445 Vib (Bot) 13 0.338981D+00 -0.469825 -1.081811 Vib (Bot) 14 0.278914D+00 -0.554529 -1.276850 Vib (V=0) 0.488653D+03 2.689001 6.191653 Vib (V=0) 1 0.366136D+01 0.563642 1.297834 Vib (V=0) 2 0.269723D+01 0.430918 0.992226 Vib (V=0) 3 0.246627D+01 0.392041 0.902708 Vib (V=0) 4 0.187217D+01 0.272345 0.627097 Vib (V=0) 5 0.153567D+01 0.186297 0.428965 Vib (V=0) 6 0.146022D+01 0.164418 0.378586 Vib (V=0) 7 0.132384D+01 0.121837 0.280540 Vib (V=0) 8 0.129984D+01 0.113890 0.262240 Vib (V=0) 9 0.122916D+01 0.089610 0.206335 Vib (V=0) 10 0.115206D+01 0.061473 0.141547 Vib (V=0) 11 0.113849D+01 0.056330 0.129704 Vib (V=0) 12 0.112990D+01 0.053039 0.122126 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956971D+06 5.980899 13.771528 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000921 0.000002060 -0.000000778 2 6 -0.000002411 -0.000000310 -0.000000407 3 6 -0.000001832 0.000005471 -0.000012989 4 6 0.000017199 -0.000005753 0.000013377 5 6 -0.000003746 -0.000001161 0.000001500 6 6 0.000000688 -0.000002585 -0.000000990 7 1 -0.000000677 -0.000000270 -0.000004610 8 1 0.000000030 0.000000066 -0.000000026 9 1 0.000000211 0.000000080 0.000000744 10 6 -0.000004898 0.000001498 0.000005412 11 6 -0.000024230 0.000007216 -0.000011634 12 1 0.000000335 -0.000000097 0.000000734 13 1 -0.000000083 -0.000000103 0.000000067 14 1 0.000015831 0.000005023 0.000002031 15 16 0.000004424 -0.000022423 0.000004795 16 8 -0.000002942 0.000010980 0.000006756 17 8 0.000001302 -0.000000680 0.000001076 18 1 0.000001364 -0.000001726 -0.000000202 19 1 -0.000001487 0.000002712 -0.000004855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024230 RMS 0.000006808 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041217 RMS 0.000009394 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 --- -0.04918 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02620 0.02789 0.03048 0.03307 0.04256 Eigenvalues --- 0.04717 0.06361 0.07156 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11129 0.11242 Eigenvalues --- 0.11376 0.14277 0.14804 0.14990 0.16465 Eigenvalues --- 0.20322 0.24757 0.26094 0.26240 0.26409 Eigenvalues --- 0.26899 0.27406 0.27554 0.27990 0.28044 Eigenvalues --- 0.31115 0.40351 0.41656 0.43519 0.45661 Eigenvalues --- 0.49730 0.64045 0.64508 0.67276 0.71103 Eigenvalues --- 0.96819 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74593 -0.32296 -0.27514 0.21021 0.16789 D30 A28 R7 R6 R9 1 0.16624 -0.15399 0.12894 -0.11370 0.11288 Angle between quadratic step and forces= 73.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030036 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73634 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 -0.00001 0.00000 -0.00001 -0.00001 2.75785 R7 2.59239 0.00000 0.00000 0.00002 0.00002 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58992 0.00000 0.00000 0.00001 0.00001 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04802 0.00001 0.00000 0.00002 0.00002 2.04805 R16 3.92558 -0.00001 0.00000 0.00044 0.00044 3.92602 R17 2.04832 0.00000 0.00000 -0.00002 -0.00002 2.04830 R18 2.74750 0.00002 0.00000 0.00003 0.00003 2.74753 R19 2.69826 0.00000 0.00000 0.00001 0.00001 2.69828 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05096 0.00000 0.00000 0.00001 0.00001 2.05097 A8 2.10306 0.00001 0.00000 -0.00003 -0.00003 2.10303 A9 2.12250 -0.00001 0.00000 0.00002 0.00002 2.12252 A10 2.06227 0.00000 0.00000 -0.00002 -0.00002 2.06225 A11 2.11011 -0.00002 0.00000 0.00004 0.00004 2.11016 A12 2.10302 0.00002 0.00000 -0.00004 -0.00004 2.10299 A13 2.12385 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11726 0.00000 0.00000 -0.00001 -0.00001 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14666 0.00000 0.00000 -0.00002 -0.00002 2.14664 A20 2.12639 0.00000 0.00000 -0.00001 -0.00001 2.12638 A21 1.94795 0.00000 0.00000 0.00002 0.00002 1.94797 A22 2.13135 0.00000 0.00000 -0.00014 -0.00014 2.13122 A23 1.67296 -0.00003 0.00000 0.00009 0.00009 1.67305 A24 2.16433 0.00000 0.00000 0.00005 0.00005 2.16438 A25 1.72859 0.00004 0.00000 0.00044 0.00044 1.72903 A26 1.97815 0.00001 0.00000 0.00008 0.00008 1.97823 A27 1.43330 0.00000 0.00000 -0.00042 -0.00042 1.43289 A28 2.24700 0.00000 0.00000 -0.00003 -0.00003 2.24697 A29 2.12822 -0.00004 0.00000 0.00001 0.00001 2.12823 D1 -0.02015 0.00000 0.00000 0.00003 0.00003 -0.02013 D2 -3.14138 0.00000 0.00000 0.00005 0.00005 -3.14134 D3 3.12233 0.00000 0.00000 0.00001 0.00001 3.12234 D4 0.00110 0.00000 0.00000 0.00003 0.00003 0.00113 D5 0.00491 0.00000 0.00000 -0.00006 -0.00006 0.00484 D6 -3.13474 0.00000 0.00000 -0.00007 -0.00007 -3.13481 D7 -3.13754 0.00000 0.00000 -0.00005 -0.00005 -3.13759 D8 0.00600 0.00000 0.00000 -0.00005 -0.00005 0.00595 D9 0.00995 0.00000 0.00000 0.00010 0.00010 0.01004 D10 3.02965 -0.00001 0.00000 0.00018 0.00018 3.02983 D11 3.13203 0.00000 0.00000 0.00008 0.00008 3.13211 D12 -0.13145 0.00000 0.00000 0.00016 0.00016 -0.13130 D13 0.01425 0.00000 0.00000 -0.00018 -0.00018 0.01407 D14 3.02278 0.00000 0.00000 -0.00029 -0.00029 3.02249 D15 -3.00401 0.00001 0.00000 -0.00026 -0.00026 -3.00427 D16 0.00452 0.00000 0.00000 -0.00036 -0.00036 0.00415 D17 2.77225 0.00001 0.00000 0.00001 0.00001 2.77225 D18 0.03357 0.00000 0.00000 0.00002 0.00002 0.03359 D19 -0.49631 0.00000 0.00000 0.00009 0.00009 -0.49622 D20 3.04820 -0.00001 0.00000 0.00010 0.00010 3.04830 D21 -0.02968 0.00000 0.00000 0.00015 0.00015 -0.02953 D22 3.12307 0.00000 0.00000 0.00015 0.00015 3.12322 D23 -3.03877 0.00000 0.00000 0.00025 0.00025 -3.03852 D24 0.11398 0.00001 0.00000 0.00025 0.00025 0.11423 D25 -2.90373 0.00001 0.00000 -0.00008 -0.00008 -2.90380 D26 -1.07937 0.00003 0.00000 0.00048 0.00048 -1.07889 D27 0.39424 0.00001 0.00000 0.00004 0.00004 0.39428 D28 0.10170 0.00000 0.00000 -0.00018 -0.00018 0.10151 D29 1.92606 0.00002 0.00000 0.00037 0.00037 1.92643 D30 -2.88352 0.00000 0.00000 -0.00007 -0.00007 -2.88359 D31 0.02046 0.00000 0.00000 -0.00003 -0.00003 0.02043 D32 -3.12317 0.00000 0.00000 -0.00002 -0.00002 -3.12319 D33 -3.13278 0.00000 0.00000 -0.00003 -0.00003 -3.13280 D34 0.00679 0.00000 0.00000 -0.00002 -0.00002 0.00677 D35 0.98890 0.00000 0.00000 -0.00044 -0.00044 0.98845 D36 -3.13215 -0.00001 0.00000 -0.00046 -0.00046 -3.13261 D37 -1.16834 0.00000 0.00000 -0.00047 -0.00047 -1.16881 D38 1.82011 0.00000 0.00000 0.00030 0.00030 1.82042 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001230 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-1.838762D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0773 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8248 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6456 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3788 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0021 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5113 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4962 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6102 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1592 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9007 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4944 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6877 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3099 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9945 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8332 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6095 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1176 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8534 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0071 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0408 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3396 -DE/DX = 0.0 ! ! A27 A(16,11,18) 82.1223 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7436 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9379 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1547 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9879 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8963 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.063 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2811 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6072 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7679 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3438 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.57 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5862 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.452 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5318 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8165 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1924 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.117 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2588 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.838 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9235 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4367 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6489 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.7007 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9388 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1088 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5307 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3714 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8431 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5884 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8268 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.355 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2135 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.172 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9442 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4949 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3889 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.6596 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.4587 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -66.941 -DE/DX = 0.0 ! ! 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 16:48:21 2018.