Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 660. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Endo_TS_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.18412 0.79417 1.18949 C -1.04698 0.91003 0.38128 C -1.56035 -0.36475 -0.18909 C -0.71679 -1.56411 0.05405 C 0.09687 -1.63006 1.1636 H 0.60875 1.72673 1.56622 H -0.93098 -2.4496 -0.54688 H 0.50427 -2.57434 1.512 C -1.65004 2.09455 0.19819 H -1.28601 3.01872 0.6205 C -2.71437 -0.46881 -0.86308 H -3.37853 0.36466 -1.04346 C 0.55852 -0.4122 1.73846 H 1.30361 -0.4561 2.5354 H -3.07775 -1.39703 -1.28066 H -2.55518 2.22258 -0.37589 S 1.40404 0.36815 -0.78563 O 0.66887 -0.82514 -1.18445 O 2.7613 0.51277 -0.37237 Add virtual bond connecting atoms O18 and C4 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4772 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.3773 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4879 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3418 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4863 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3405 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3775 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0914 calculate D2E/DX2 analytically ! ! R10 R(4,18) 2.0 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0858 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.4236 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0793 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0809 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0919 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4572 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4261 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.4836 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 120.8853 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 120.3257 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.472 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2296 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 123.2958 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.6456 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 123.7994 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.545 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.3733 calculate D2E/DX2 analytically ! ! A11 A(3,4,7) 116.9519 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 89.6429 calculate D2E/DX2 analytically ! ! A13 A(5,4,7) 121.3728 calculate D2E/DX2 analytically ! ! A14 A(5,4,18) 96.1567 calculate D2E/DX2 analytically ! ! A15 A(7,4,18) 95.4392 calculate D2E/DX2 analytically ! ! A16 A(4,5,8) 121.4461 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 118.4141 calculate D2E/DX2 analytically ! ! A18 A(8,5,13) 119.519 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 123.4301 calculate D2E/DX2 analytically ! ! A20 A(2,9,16) 123.6529 calculate D2E/DX2 analytically ! ! A21 A(10,9,16) 112.9131 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 123.5755 calculate D2E/DX2 analytically ! ! A23 A(3,11,15) 123.3951 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 113.0293 calculate D2E/DX2 analytically ! ! A25 A(1,13,5) 120.0129 calculate D2E/DX2 analytically ! ! A26 A(1,13,14) 120.774 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 118.7903 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 129.9775 calculate D2E/DX2 analytically ! ! A29 A(4,18,17) 118.8562 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 176.458 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -4.1125 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -20.7319 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,9) 158.6976 calculate D2E/DX2 analytically ! ! D5 D(2,1,13,5) 23.6268 calculate D2E/DX2 analytically ! ! D6 D(2,1,13,14) -163.9252 calculate D2E/DX2 analytically ! ! D7 D(6,1,13,5) -174.2192 calculate D2E/DX2 analytically ! ! D8 D(6,1,13,14) -1.7711 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -3.9741 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 174.8793 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 176.6096 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,11) -4.537 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,10) -0.1284 calculate D2E/DX2 analytically ! ! D14 D(1,2,9,16) -179.3704 calculate D2E/DX2 analytically ! ! D15 D(3,2,9,10) 179.2554 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,16) 0.0134 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 27.4178 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,7) -165.4342 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) -69.5123 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,5) -151.4758 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,7) 15.6722 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,18) 111.5941 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) -0.5861 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,15) 179.5574 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,12) 178.2136 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,15) -1.6429 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,8) 162.8681 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,13) -26.2107 calculate D2E/DX2 analytically ! ! D29 D(7,4,5,8) -3.7037 calculate D2E/DX2 analytically ! ! D30 D(7,4,5,13) 167.2175 calculate D2E/DX2 analytically ! ! D31 D(18,4,5,8) -103.9243 calculate D2E/DX2 analytically ! ! D32 D(18,4,5,13) 66.9969 calculate D2E/DX2 analytically ! ! D33 D(3,4,18,17) 68.0997 calculate D2E/DX2 analytically ! ! D34 D(5,4,18,17) -52.4245 calculate D2E/DX2 analytically ! ! D35 D(7,4,18,17) -174.8541 calculate D2E/DX2 analytically ! ! D36 D(4,5,13,1) 0.3642 calculate D2E/DX2 analytically ! ! D37 D(4,5,13,14) -172.2329 calculate D2E/DX2 analytically ! ! D38 D(8,5,13,1) 171.4649 calculate D2E/DX2 analytically ! ! D39 D(8,5,13,14) -1.1322 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,4) 107.9933 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184117 0.794170 1.189485 2 6 0 -1.046975 0.910026 0.381283 3 6 0 -1.560351 -0.364750 -0.189091 4 6 0 -0.716786 -1.564111 0.054048 5 6 0 0.096870 -1.630055 1.163601 6 1 0 0.608746 1.726728 1.566223 7 1 0 -0.930983 -2.449596 -0.546878 8 1 0 0.504266 -2.574338 1.511995 9 6 0 -1.650044 2.094547 0.198190 10 1 0 -1.286011 3.018720 0.620501 11 6 0 -2.714372 -0.468810 -0.863081 12 1 0 -3.378525 0.364663 -1.043459 13 6 0 0.558519 -0.412197 1.738463 14 1 0 1.303609 -0.456102 2.535404 15 1 0 -3.077752 -1.397034 -1.280660 16 1 0 -2.555183 2.222581 -0.375886 17 16 0 1.404039 0.368152 -0.785627 18 8 0 0.668870 -0.825144 -1.184454 19 8 0 2.761297 0.512773 -0.372371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477227 0.000000 3 C 2.507336 1.487930 0.000000 4 C 2.768092 2.517432 1.486333 0.000000 5 C 2.425933 2.893512 2.485388 1.377495 0.000000 6 H 1.091744 2.193740 3.487175 3.856596 3.419373 7 H 3.844531 3.487405 2.206966 1.091364 2.157282 8 H 3.399023 3.978147 3.469671 2.153401 1.085827 9 C 2.457192 1.341755 2.491219 3.778561 4.225682 10 H 2.726471 2.135639 3.489781 4.652658 4.880413 11 C 3.769534 2.495965 1.340468 2.455842 3.654998 12 H 4.226456 2.786294 2.137228 3.465479 4.574755 13 C 1.377271 2.483510 2.864843 2.406359 1.423645 14 H 2.151265 3.468687 3.953920 3.386267 2.171688 15 H 4.641420 3.494086 2.135331 2.717263 4.013345 16 H 3.463309 2.137942 2.778285 4.231263 4.924044 17 S 2.360248 2.768172 3.111368 2.989414 3.082371 18 O 2.914232 2.899392 2.484378 2.000000 2.547239 19 O 3.026621 3.902402 4.413647 4.073370 3.748345 6 7 8 9 10 6 H 0.000000 7 H 4.927235 0.000000 8 H 4.302677 2.512859 0.000000 9 C 2.666259 4.660623 5.307129 0.000000 10 H 2.480673 5.602794 5.939878 1.079334 0.000000 11 C 4.665299 2.684022 4.520383 2.971513 4.050197 12 H 4.956207 3.762593 5.499467 2.742597 3.767147 13 C 2.146436 3.404761 2.174646 3.678853 4.052570 14 H 2.487347 4.297427 2.484600 4.548895 4.737866 15 H 5.608288 2.500988 4.692102 4.051726 5.130656 16 H 3.745411 4.949394 5.994560 1.079459 1.799284 17 S 2.830092 3.667292 3.840170 3.643591 4.029774 18 O 3.752584 2.367462 3.218324 3.976640 4.674902 19 O 3.140909 4.736984 4.263247 4.720962 4.862743 11 12 13 14 15 11 C 0.000000 12 H 1.080885 0.000000 13 C 4.181274 4.882921 0.000000 14 H 5.262512 5.950151 1.091880 0.000000 15 H 1.080748 1.802860 4.827782 5.885917 0.000000 16 H 2.739760 2.139020 4.594308 5.526412 3.767401 17 S 4.203310 4.789510 2.773964 3.423263 4.842250 18 O 3.417101 4.221010 2.954005 3.791626 3.791239 19 O 5.584555 6.178164 3.188012 3.393925 6.210221 16 17 18 19 16 H 0.000000 17 S 4.391154 0.000000 18 O 4.509648 1.457221 0.000000 19 O 5.584659 1.426129 2.612997 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184117 0.794170 1.189485 2 6 0 -1.046975 0.910026 0.381283 3 6 0 -1.560351 -0.364750 -0.189091 4 6 0 -0.716786 -1.564111 0.054048 5 6 0 0.096870 -1.630055 1.163601 6 1 0 0.608746 1.726728 1.566223 7 1 0 -0.930983 -2.449596 -0.546878 8 1 0 0.504266 -2.574338 1.511995 9 6 0 -1.650044 2.094547 0.198190 10 1 0 -1.286011 3.018720 0.620501 11 6 0 -2.714372 -0.468810 -0.863081 12 1 0 -3.378525 0.364663 -1.043459 13 6 0 0.558519 -0.412197 1.738463 14 1 0 1.303609 -0.456102 2.535404 15 1 0 -3.077752 -1.397034 -1.280660 16 1 0 -2.555183 2.222581 -0.375886 17 16 0 1.404039 0.368152 -0.785627 18 8 0 0.668870 -0.825144 -1.184454 19 8 0 2.761297 0.512773 -0.372371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5369259 0.9385415 0.8594050 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 347.2317197885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.584518093143E-02 A.U. after 20 cycles NFock= 19 Conv=0.77D-08 -V/T= 1.0002 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=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.02D-04 Max=4.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.14D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.05D-06 Max=8.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.13D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.51D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.71D-09 Max=4.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17362 -1.10954 -1.07620 -1.01799 -0.99468 Alpha occ. eigenvalues -- -0.90325 -0.84832 -0.77361 -0.74632 -0.71994 Alpha occ. eigenvalues -- -0.63527 -0.61081 -0.60166 -0.58374 -0.54636 Alpha occ. eigenvalues -- -0.54320 -0.52858 -0.52307 -0.51396 -0.49347 Alpha occ. eigenvalues -- -0.47495 -0.45609 -0.44291 -0.43681 -0.42782 Alpha occ. eigenvalues -- -0.40486 -0.37740 -0.34887 -0.31602 Alpha virt. eigenvalues -- -0.03249 -0.01454 0.01539 0.02585 0.04650 Alpha virt. eigenvalues -- 0.08155 0.09955 0.13284 0.13510 0.14897 Alpha virt. eigenvalues -- 0.16321 0.17322 0.18679 0.19421 0.20344 Alpha virt. eigenvalues -- 0.20896 0.21056 0.21231 0.21662 0.22041 Alpha virt. eigenvalues -- 0.22215 0.22662 0.23390 0.27703 0.28692 Alpha virt. eigenvalues -- 0.29217 0.29813 0.32910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324564 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.907499 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.997068 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912747 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.330979 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830395 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853565 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830229 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.396683 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839191 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.332611 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840443 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.014936 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852799 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841593 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838139 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.816386 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.619218 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.620958 Mulliken charges: 1 1 C -0.324564 2 C 0.092501 3 C 0.002932 4 C 0.087253 5 C -0.330979 6 H 0.169605 7 H 0.146435 8 H 0.169771 9 C -0.396683 10 H 0.160809 11 C -0.332611 12 H 0.159557 13 C -0.014936 14 H 0.147201 15 H 0.158407 16 H 0.161861 17 S 1.183614 18 O -0.619218 19 O -0.620958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.154958 2 C 0.092501 3 C 0.002932 4 C 0.233688 5 C -0.161208 9 C -0.074013 11 C -0.014647 13 C 0.132265 17 S 1.183614 18 O -0.619218 19 O -0.620958 APT charges: 1 1 C -0.324564 2 C 0.092501 3 C 0.002932 4 C 0.087253 5 C -0.330979 6 H 0.169605 7 H 0.146435 8 H 0.169771 9 C -0.396683 10 H 0.160809 11 C -0.332611 12 H 0.159557 13 C -0.014936 14 H 0.147201 15 H 0.158407 16 H 0.161861 17 S 1.183614 18 O -0.619218 19 O -0.620958 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.154958 2 C 0.092501 3 C 0.002932 4 C 0.233688 5 C -0.161208 9 C -0.074013 11 C -0.014647 13 C 0.132265 17 S 1.183614 18 O -0.619218 19 O -0.620958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2659 Y= 0.4144 Z= 0.0898 Tot= 2.3052 N-N= 3.472317197885D+02 E-N=-6.226968784407D+02 KE=-3.449625137381D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.683 13.983 97.411 25.731 3.531 64.210 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 -0.001776762 0.000639329 0.002870131 2 6 -0.000004176 -0.000004443 -0.000008662 3 6 0.000004664 0.000006143 0.000000960 4 6 -0.004692673 -0.002514532 0.004204977 5 6 -0.000019200 -0.000008796 -0.000014180 6 1 0.000000319 -0.000006883 -0.000003785 7 1 0.000000702 0.000003057 0.000009100 8 1 0.000003307 -0.000000979 -0.000001173 9 6 0.000004794 -0.000001326 0.000004662 10 1 -0.000001657 -0.000002391 -0.000002637 11 6 0.000002020 0.000001146 0.000003163 12 1 -0.000000163 -0.000000395 -0.000000504 13 6 0.000011301 -0.000000606 0.000007696 14 1 -0.000002310 -0.000003078 -0.000003774 15 1 -0.000000317 -0.000000085 -0.000000519 16 1 -0.000000547 0.000000452 -0.000000147 17 16 0.001755502 -0.000616160 -0.002875048 18 8 0.004706282 0.002512593 -0.004194645 19 8 0.000008912 -0.000003048 0.000004386 ------------------------------------------------------------------- Cartesian Forces: Max 0.004706282 RMS 0.001424197 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009557850 RMS 0.001722202 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03408 0.00196 0.00847 0.01069 0.01179 Eigenvalues --- 0.01709 0.01836 0.01939 0.01971 0.02076 Eigenvalues --- 0.02408 0.02883 0.04002 0.04417 0.04553 Eigenvalues --- 0.05136 0.07207 0.07874 0.08524 0.08583 Eigenvalues --- 0.08892 0.10165 0.10471 0.10675 0.10792 Eigenvalues --- 0.10924 0.13943 0.14430 0.14817 0.15780 Eigenvalues --- 0.18013 0.20334 0.25967 0.26335 0.26845 Eigenvalues --- 0.26934 0.27254 0.27923 0.27942 0.28098 Eigenvalues --- 0.30127 0.36917 0.37806 0.39073 0.45674 Eigenvalues --- 0.49821 0.56291 0.61175 0.75248 0.75924 Eigenvalues --- 0.77665 Eigenvectors required to have negative eigenvalues: R10 D5 D3 D28 D6 1 -0.77831 0.20734 -0.20231 -0.18008 0.17309 D17 R18 D4 D27 D20 1 0.16991 0.16261 -0.16163 -0.14814 0.13331 RFO step: Lambda0=2.023440815D-03 Lambda=-6.14369275D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03321021 RMS(Int)= 0.00068515 Iteration 2 RMS(Cart)= 0.00089673 RMS(Int)= 0.00027986 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00027986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79156 0.00016 0.00000 0.00115 0.00122 2.79277 R2 2.06310 -0.00001 0.00000 -0.00016 -0.00016 2.06293 R3 2.60266 0.00006 0.00000 0.02198 0.02204 2.62471 R4 2.81178 0.00051 0.00000 0.00004 0.00001 2.81179 R5 2.53555 0.00000 0.00000 -0.00082 -0.00082 2.53472 R6 2.80876 0.00039 0.00000 0.00552 0.00543 2.81419 R7 2.53312 0.00000 0.00000 -0.00135 -0.00135 2.53177 R8 2.60309 0.00048 0.00000 0.02319 0.02315 2.62624 R9 2.06238 -0.00001 0.00000 0.00021 0.00021 2.06259 R10 3.77945 0.00956 0.00000 -0.14299 -0.14299 3.63646 R11 2.05192 0.00000 0.00000 -0.00092 -0.00092 2.05100 R12 2.69030 0.00055 0.00000 -0.02481 -0.02478 2.66552 R13 2.03965 0.00000 0.00000 -0.00014 -0.00014 2.03951 R14 2.03988 0.00000 0.00000 -0.00038 -0.00038 2.03950 R15 2.04258 0.00000 0.00000 0.00063 0.00063 2.04321 R16 2.04232 0.00000 0.00000 0.00016 0.00016 2.04248 R17 2.06335 0.00000 0.00000 0.00036 0.00036 2.06371 R18 2.75375 -0.00040 0.00000 0.02945 0.02945 2.78320 R19 2.69499 0.00001 0.00000 0.00751 0.00751 2.70251 A1 2.03302 0.00024 0.00000 0.00043 -0.00031 2.03271 A2 2.10985 -0.00042 0.00000 -0.01274 -0.01397 2.09587 A3 2.10008 0.00028 0.00000 -0.00757 -0.00817 2.09191 A4 2.01537 0.00020 0.00000 -0.00588 -0.00637 2.00900 A5 2.11585 -0.00011 0.00000 0.00498 0.00522 2.12107 A6 2.15192 -0.00010 0.00000 0.00095 0.00119 2.15311 A7 2.01840 0.00067 0.00000 -0.00682 -0.00744 2.01096 A8 2.16071 -0.00037 0.00000 0.00497 0.00528 2.16599 A9 2.10391 -0.00031 0.00000 0.00189 0.00220 2.10611 A10 2.10091 -0.00130 0.00000 -0.01625 -0.01749 2.08342 A11 2.04120 0.00047 0.00000 0.00563 0.00531 2.04651 A12 1.56456 0.00212 0.00000 0.02616 0.02647 1.59103 A13 2.11835 0.00056 0.00000 -0.00219 -0.00249 2.11586 A14 1.67825 0.00232 0.00000 0.02910 0.02941 1.70766 A15 1.66573 -0.00334 0.00000 0.00058 0.00046 1.66619 A16 2.11963 -0.00049 0.00000 -0.00609 -0.00579 2.11385 A17 2.06672 0.00074 0.00000 -0.00736 -0.00799 2.05872 A18 2.08600 -0.00012 0.00000 0.01261 0.01292 2.09892 A19 2.15426 0.00000 0.00000 -0.00040 -0.00040 2.15386 A20 2.15815 0.00000 0.00000 0.00040 0.00040 2.15855 A21 1.97071 0.00000 0.00000 0.00000 0.00000 1.97071 A22 2.15680 0.00000 0.00000 -0.00124 -0.00124 2.15556 A23 2.15365 0.00000 0.00000 0.00108 0.00108 2.15474 A24 1.97273 0.00000 0.00000 0.00015 0.00015 1.97288 A25 2.09462 0.00022 0.00000 -0.00400 -0.00454 2.09008 A26 2.10790 -0.00003 0.00000 -0.00740 -0.00714 2.10077 A27 2.07328 -0.00011 0.00000 0.01043 0.01067 2.08395 A28 2.26854 -0.00001 0.00000 -0.02676 -0.02676 2.24177 A29 2.07443 0.00932 0.00000 0.01203 0.01203 2.08646 D1 3.07977 0.00038 0.00000 0.01066 0.01081 3.09059 D2 -0.07178 -0.00022 0.00000 0.01583 0.01592 -0.05585 D3 -0.36184 0.00077 0.00000 -0.06268 -0.06248 -0.42432 D4 2.76980 0.00017 0.00000 -0.05751 -0.05737 2.71243 D5 0.41236 -0.00070 0.00000 0.06947 0.06936 0.48172 D6 -2.86103 0.00002 0.00000 0.06165 0.06154 -2.79949 D7 -3.04070 -0.00031 0.00000 -0.00536 -0.00513 -3.04583 D8 -0.03091 0.00041 0.00000 -0.01318 -0.01295 -0.04386 D9 -0.06936 -0.00065 0.00000 -0.00592 -0.00587 -0.07523 D10 3.05222 -0.00130 0.00000 -0.00315 -0.00317 3.04905 D11 3.08242 -0.00004 0.00000 -0.01123 -0.01110 3.07131 D12 -0.07919 -0.00069 0.00000 -0.00846 -0.00841 -0.08760 D13 -0.00224 0.00032 0.00000 -0.00550 -0.00547 -0.00771 D14 -3.13060 0.00032 0.00000 -0.00521 -0.00519 -3.13579 D15 3.12860 -0.00032 0.00000 0.00005 0.00003 3.12862 D16 0.00023 -0.00032 0.00000 0.00034 0.00031 0.00055 D17 0.47853 0.00013 0.00000 0.07217 0.07194 0.55047 D18 -2.88737 -0.00108 0.00000 0.00975 0.00960 -2.87777 D19 -1.21322 -0.00373 0.00000 0.02402 0.02411 -1.18911 D20 -2.64375 0.00076 0.00000 0.06946 0.06930 -2.57445 D21 0.27353 -0.00046 0.00000 0.00704 0.00697 0.28050 D22 1.94768 -0.00310 0.00000 0.02130 0.02147 1.96916 D23 -0.01023 0.00033 0.00000 -0.00200 -0.00197 -0.01220 D24 3.13387 0.00033 0.00000 -0.00092 -0.00088 3.13299 D25 3.11041 -0.00033 0.00000 0.00080 0.00077 3.11118 D26 -0.02867 -0.00033 0.00000 0.00189 0.00185 -0.02683 D27 2.84258 -0.00100 0.00000 -0.06569 -0.06545 2.77714 D28 -0.45746 -0.00007 0.00000 -0.07061 -0.07036 -0.52783 D29 -0.06464 0.00029 0.00000 -0.00137 -0.00147 -0.06611 D30 2.91850 0.00122 0.00000 -0.00629 -0.00638 2.91211 D31 -1.81382 0.00267 0.00000 -0.02018 -0.02031 -1.83413 D32 1.16932 0.00360 0.00000 -0.02510 -0.02522 1.14409 D33 1.18856 -0.00022 0.00000 0.01354 0.01359 1.20216 D34 -0.91498 0.00069 0.00000 0.02509 0.02507 -0.88991 D35 -3.05178 0.00033 0.00000 0.02194 0.02190 -3.02988 D36 0.00636 0.00050 0.00000 -0.00034 -0.00032 0.00603 D37 -3.00603 -0.00022 0.00000 0.00864 0.00874 -2.99729 D38 2.99263 0.00138 0.00000 -0.00687 -0.00692 2.98571 D39 -0.01976 0.00066 0.00000 0.00211 0.00215 -0.01761 D40 1.88484 0.00000 0.00000 -0.03660 -0.03660 1.84824 Item Value Threshold Converged? Maximum Force 0.009558 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.110854 0.001800 NO RMS Displacement 0.033420 0.001200 NO Predicted change in Energy= 7.576776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208631 0.799234 1.142512 2 6 0 -1.043039 0.917207 0.365654 3 6 0 -1.556608 -0.358835 -0.201724 4 6 0 -0.682544 -1.545481 0.011856 5 6 0 0.097760 -1.619577 1.159477 6 1 0 0.631842 1.729017 1.527364 7 1 0 -0.886091 -2.431453 -0.592246 8 1 0 0.475864 -2.570850 1.520153 9 6 0 -1.657977 2.097890 0.201407 10 1 0 -1.292315 3.021963 0.622337 11 6 0 -2.724871 -0.477766 -0.846668 12 1 0 -3.406842 0.346528 -1.003153 13 6 0 0.552538 -0.411924 1.728996 14 1 0 1.275605 -0.443688 2.546784 15 1 0 -3.084390 -1.408786 -1.261571 16 1 0 -2.574900 2.222932 -0.353943 17 16 0 1.413959 0.371806 -0.760188 18 8 0 0.654244 -0.822106 -1.168308 19 8 0 2.772483 0.454111 -0.321053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477871 0.000000 3 C 2.502830 1.487936 0.000000 4 C 2.751410 2.513953 1.489205 0.000000 5 C 2.421410 2.892552 2.485814 1.389748 0.000000 6 H 1.091658 2.194045 3.483989 3.840145 3.410817 7 H 3.826897 3.486507 2.213108 1.091475 2.166942 8 H 3.401689 3.975736 3.462486 2.160613 1.085342 9 C 2.460977 1.341319 2.491643 3.776446 4.221383 10 H 2.732022 2.134952 3.489803 4.648231 4.874908 11 C 3.767360 2.498847 1.339753 2.459304 3.646313 12 H 4.228529 2.790497 2.136163 3.468680 4.563417 13 C 1.388934 2.484181 2.859893 2.399780 1.410532 14 H 2.157607 3.462004 3.947521 3.387352 2.166715 15 H 4.636696 3.496459 2.135367 2.721979 4.003996 16 H 3.466170 2.137600 2.779498 4.232700 4.919190 17 S 2.292548 2.757140 3.109660 2.944039 3.063185 18 O 2.857832 2.873852 2.456984 1.924334 2.522741 19 O 2.972283 3.904386 4.406375 4.005797 3.694089 6 7 8 9 10 6 H 0.000000 7 H 4.909825 0.000000 8 H 4.302701 2.517256 0.000000 9 C 2.671610 4.662686 5.299952 0.000000 10 H 2.488607 5.601784 5.933977 1.079260 0.000000 11 C 4.666202 2.694946 4.497504 2.978377 4.056883 12 H 4.962435 3.773620 5.472985 2.752591 3.777750 13 C 2.151877 3.396515 2.170358 3.676828 4.052130 14 H 2.484813 4.298564 2.493667 4.535010 4.723182 15 H 5.606635 2.515226 4.665167 4.058538 5.137332 16 H 3.750528 4.957032 5.983288 1.079258 1.799055 17 S 2.772476 3.629972 3.839167 3.652508 4.032198 18 O 3.711520 2.300974 3.212125 3.968483 4.666087 19 O 3.102317 4.667461 4.220768 4.754360 4.899635 11 12 13 14 15 11 C 0.000000 12 H 1.081218 0.000000 13 C 4.168907 4.869966 0.000000 14 H 5.245997 5.928896 1.092068 0.000000 15 H 1.080832 1.803298 4.812948 5.868947 0.000000 16 H 2.749370 2.152787 4.589332 5.509217 3.777928 17 S 4.226011 4.826985 2.748147 3.408847 4.863850 18 O 3.411809 4.229114 2.927962 3.785657 3.785536 19 O 5.600497 6.217788 3.143385 3.357257 6.217550 16 17 18 19 16 H 0.000000 17 S 4.416185 0.000000 18 O 4.512518 1.472805 0.000000 19 O 5.632433 1.430105 2.614097 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208762 0.829592 1.117501 2 6 0 -1.053241 0.914904 0.353190 3 6 0 -1.558477 -0.379950 -0.177888 4 6 0 -0.668142 -1.551168 0.052947 5 6 0 0.126402 -1.589253 1.192529 6 1 0 0.625559 1.772969 1.475324 7 1 0 -0.868393 -2.453414 -0.527718 8 1 0 0.519819 -2.527372 1.570848 9 6 0 -1.683836 2.084284 0.168696 10 1 0 -1.324090 3.022147 0.563410 11 6 0 -2.732764 -0.527397 -0.805778 12 1 0 -3.426122 0.285135 -0.973347 13 6 0 0.573680 -0.363385 1.728057 14 1 0 1.306626 -0.367587 2.537616 15 1 0 -3.086216 -1.471992 -1.194377 16 1 0 -2.608619 2.185710 -0.378374 17 16 0 1.396574 0.371184 -0.788998 18 8 0 0.646137 -0.840622 -1.159842 19 8 0 2.759107 0.479334 -0.368274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5654947 0.9437189 0.8594496 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 347.9892866879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Endo_TS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.011376 -0.003373 -0.004187 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.639944956691E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0002 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 0.000460625 0.001388142 -0.001529231 2 6 -0.000331952 0.000085975 0.000051492 3 6 -0.000594910 0.000103015 -0.000102082 4 6 0.000281643 0.000849898 -0.002484657 5 6 0.001655324 0.000570131 0.001772236 6 1 -0.000059601 0.000101314 0.000186124 7 1 -0.000170599 -0.000190979 0.000032720 8 1 -0.000126994 -0.000017104 0.000151125 9 6 0.000022249 -0.000075215 -0.000010692 10 1 0.000002508 0.000001769 0.000005555 11 6 0.000045770 0.000043682 0.000061017 12 1 0.000012382 0.000003147 -0.000022934 13 6 0.000254711 -0.002359213 0.000471065 14 1 -0.000131179 -0.000007955 0.000089610 15 1 -0.000001576 0.000001224 0.000011472 16 1 0.000007130 0.000002742 -0.000024908 17 16 0.000318254 0.001841027 0.001062383 18 8 -0.001853279 -0.002372128 0.000112379 19 8 0.000209494 0.000030528 0.000167325 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484657 RMS 0.000816155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002519038 RMS 0.000553047 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.05052 0.00213 0.00875 0.01082 0.01231 Eigenvalues --- 0.01712 0.01836 0.01939 0.01971 0.02075 Eigenvalues --- 0.02406 0.02882 0.04100 0.04418 0.04569 Eigenvalues --- 0.05137 0.07220 0.07858 0.08523 0.08583 Eigenvalues --- 0.08904 0.10154 0.10461 0.10675 0.10792 Eigenvalues --- 0.10913 0.13930 0.14426 0.14816 0.15776 Eigenvalues --- 0.18012 0.20328 0.25967 0.26333 0.26845 Eigenvalues --- 0.26934 0.27252 0.27916 0.27941 0.28098 Eigenvalues --- 0.29939 0.36904 0.37793 0.39071 0.45671 Eigenvalues --- 0.49822 0.56270 0.61123 0.75249 0.75925 Eigenvalues --- 0.77666 Eigenvectors required to have negative eigenvalues: R10 D5 D3 R18 D6 1 -0.77354 0.20176 -0.19413 0.18541 0.17138 D28 D17 D4 D27 R12 1 -0.16855 0.16092 -0.15390 -0.14457 -0.14172 RFO step: Lambda0=1.733362165D-04 Lambda=-7.37023151D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00827447 RMS(Int)= 0.00003769 Iteration 2 RMS(Cart)= 0.00005205 RMS(Int)= 0.00001414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79277 0.00042 0.00000 -0.00010 -0.00009 2.79268 R2 2.06293 0.00013 0.00000 0.00010 0.00010 2.06303 R3 2.62471 0.00183 0.00000 -0.00234 -0.00234 2.62237 R4 2.81179 0.00007 0.00000 0.00008 0.00008 2.81187 R5 2.53472 -0.00007 0.00000 0.00017 0.00017 2.53490 R6 2.81419 0.00030 0.00000 -0.00140 -0.00140 2.81279 R7 2.53177 -0.00008 0.00000 0.00024 0.00024 2.53200 R8 2.62624 0.00192 0.00000 -0.00288 -0.00288 2.62336 R9 2.06259 0.00017 0.00000 0.00016 0.00016 2.06275 R10 3.63646 -0.00193 0.00000 0.04301 0.04301 3.67947 R11 2.05100 0.00002 0.00000 0.00020 0.00020 2.05120 R12 2.66552 -0.00103 0.00000 0.00356 0.00356 2.66908 R13 2.03951 0.00000 0.00000 0.00006 0.00006 2.03956 R14 2.03950 0.00001 0.00000 0.00009 0.00009 2.03959 R15 2.04321 0.00000 0.00000 -0.00010 -0.00010 2.04311 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04247 R17 2.06371 -0.00002 0.00000 -0.00022 -0.00022 2.06349 R18 2.78320 0.00213 0.00000 -0.00328 -0.00328 2.77992 R19 2.70251 0.00025 0.00000 -0.00102 -0.00102 2.70149 A1 2.03271 -0.00003 0.00000 0.00043 0.00042 2.03313 A2 2.09587 0.00001 0.00000 0.00295 0.00290 2.09877 A3 2.09191 -0.00006 0.00000 0.00102 0.00101 2.09292 A4 2.00900 0.00015 0.00000 0.00205 0.00202 2.01102 A5 2.12107 -0.00004 0.00000 -0.00136 -0.00135 2.11972 A6 2.15311 -0.00011 0.00000 -0.00069 -0.00068 2.15243 A7 2.01096 -0.00025 0.00000 0.00165 0.00161 2.01257 A8 2.16599 0.00008 0.00000 -0.00127 -0.00125 2.16474 A9 2.10611 0.00017 0.00000 -0.00040 -0.00038 2.10573 A10 2.08342 0.00029 0.00000 0.00469 0.00463 2.08804 A11 2.04651 -0.00007 0.00000 -0.00097 -0.00098 2.04553 A12 1.59103 -0.00036 0.00000 -0.00424 -0.00422 1.58682 A13 2.11586 -0.00019 0.00000 -0.00024 -0.00025 2.11561 A14 1.70766 -0.00050 0.00000 -0.00854 -0.00852 1.69914 A15 1.66619 0.00075 0.00000 0.00096 0.00095 1.66714 A16 2.11385 0.00017 0.00000 0.00082 0.00083 2.11468 A17 2.05872 -0.00017 0.00000 0.00214 0.00210 2.06082 A18 2.09892 -0.00001 0.00000 -0.00203 -0.00202 2.09690 A19 2.15386 0.00000 0.00000 0.00006 0.00006 2.15392 A20 2.15855 0.00000 0.00000 -0.00003 -0.00003 2.15852 A21 1.97071 0.00000 0.00000 -0.00003 -0.00003 1.97068 A22 2.15556 0.00000 0.00000 0.00026 0.00026 2.15582 A23 2.15474 0.00000 0.00000 -0.00024 -0.00024 2.15449 A24 1.97288 0.00000 0.00000 -0.00002 -0.00002 1.97287 A25 2.09008 -0.00012 0.00000 0.00120 0.00116 2.09125 A26 2.10077 0.00006 0.00000 0.00075 0.00077 2.10153 A27 2.08395 0.00005 0.00000 -0.00141 -0.00140 2.08255 A28 2.24177 0.00008 0.00000 0.00375 0.00375 2.24553 A29 2.08646 -0.00252 0.00000 -0.00669 -0.00669 2.07977 D1 3.09059 0.00001 0.00000 0.00156 0.00157 3.09215 D2 -0.05585 0.00015 0.00000 0.00125 0.00125 -0.05460 D3 -0.42432 -0.00023 0.00000 0.01433 0.01434 -0.40998 D4 2.71243 -0.00010 0.00000 0.01402 0.01403 2.72645 D5 0.48172 0.00020 0.00000 -0.01474 -0.01474 0.46698 D6 -2.79949 0.00014 0.00000 -0.01037 -0.01037 -2.80986 D7 -3.04583 -0.00005 0.00000 -0.00164 -0.00164 -3.04747 D8 -0.04386 -0.00011 0.00000 0.00273 0.00273 -0.04113 D9 -0.07523 0.00013 0.00000 0.00115 0.00115 -0.07407 D10 3.04905 0.00026 0.00000 0.00004 0.00004 3.04909 D11 3.07131 -0.00001 0.00000 0.00147 0.00147 3.07279 D12 -0.08760 0.00012 0.00000 0.00036 0.00036 -0.08724 D13 -0.00771 -0.00008 0.00000 0.00046 0.00046 -0.00725 D14 -3.13579 -0.00009 0.00000 0.00018 0.00018 -3.13561 D15 3.12862 0.00007 0.00000 0.00013 0.00013 3.12875 D16 0.00055 0.00005 0.00000 -0.00015 -0.00015 0.00040 D17 0.55047 0.00003 0.00000 -0.01711 -0.01713 0.53334 D18 -2.87777 0.00012 0.00000 -0.00417 -0.00417 -2.88194 D19 -1.18911 0.00078 0.00000 -0.00537 -0.00537 -1.19448 D20 -2.57445 -0.00009 0.00000 -0.01603 -0.01604 -2.59049 D21 0.28050 -0.00001 0.00000 -0.00309 -0.00309 0.27741 D22 1.96916 0.00065 0.00000 -0.00429 -0.00429 1.96487 D23 -0.01220 -0.00005 0.00000 0.00104 0.00104 -0.01116 D24 3.13299 -0.00006 0.00000 0.00052 0.00052 3.13351 D25 3.11118 0.00009 0.00000 -0.00011 -0.00011 3.11106 D26 -0.02683 0.00008 0.00000 -0.00063 -0.00063 -0.02745 D27 2.77714 0.00003 0.00000 0.01166 0.01167 2.78881 D28 -0.52783 -0.00003 0.00000 0.01792 0.01794 -0.50989 D29 -0.06611 -0.00009 0.00000 -0.00174 -0.00174 -0.06785 D30 2.91211 -0.00015 0.00000 0.00453 0.00453 2.91664 D31 -1.83413 -0.00062 0.00000 0.00269 0.00268 -1.83145 D32 1.14409 -0.00068 0.00000 0.00895 0.00894 1.15304 D33 1.20216 -0.00013 0.00000 -0.00728 -0.00728 1.19488 D34 -0.88991 -0.00031 0.00000 -0.01044 -0.01044 -0.90034 D35 -3.02988 -0.00019 0.00000 -0.00869 -0.00869 -3.03857 D36 0.00603 -0.00017 0.00000 -0.00219 -0.00218 0.00385 D37 -2.99729 -0.00010 0.00000 -0.00669 -0.00668 -3.00397 D38 2.98571 -0.00021 0.00000 0.00429 0.00429 2.99000 D39 -0.01761 -0.00015 0.00000 -0.00021 -0.00021 -0.01782 D40 1.84824 -0.00019 0.00000 0.00883 0.00883 1.85707 Item Value Threshold Converged? Maximum Force 0.002519 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.032005 0.001800 NO RMS Displacement 0.008280 0.001200 NO Predicted change in Energy= 5.007635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203737 0.798153 1.152444 2 6 0 -1.043749 0.915287 0.368854 3 6 0 -1.558061 -0.360335 -0.198905 4 6 0 -0.691034 -1.550068 0.020910 5 6 0 0.099470 -1.622387 1.159786 6 1 0 0.625478 1.728201 1.538413 7 1 0 -0.898654 -2.436789 -0.580856 8 1 0 0.481802 -2.572754 1.518711 9 6 0 -1.655542 2.096980 0.199475 10 1 0 -1.289938 3.021188 0.620236 11 6 0 -2.723886 -0.475529 -0.849176 12 1 0 -3.401681 0.351175 -1.010648 13 6 0 0.554930 -0.413450 1.730706 14 1 0 1.280847 -0.447092 2.545735 15 1 0 -3.085046 -1.405846 -1.264228 16 1 0 -2.569577 2.222821 -0.360533 17 16 0 1.412350 0.373665 -0.767579 18 8 0 0.662226 -0.824044 -1.176064 19 8 0 2.769680 0.471048 -0.329595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477821 0.000000 3 C 2.504430 1.487978 0.000000 4 C 2.755926 2.514647 1.488462 0.000000 5 C 2.422796 2.893495 2.487213 1.388224 0.000000 6 H 1.091709 2.194315 3.485412 3.844876 3.412695 7 H 3.832028 3.487036 2.211870 1.091559 2.165487 8 H 3.402129 3.976922 3.464974 2.159824 1.085450 9 C 2.460086 1.341409 2.491306 3.776655 4.223264 10 H 2.730603 2.135092 3.489638 4.649113 4.876921 11 C 3.768252 2.498164 1.339877 2.458490 3.650007 12 H 4.228214 2.789460 2.136377 3.467916 4.567690 13 C 1.387698 2.485148 2.861984 2.401610 1.412418 14 H 2.156864 3.463904 3.949680 3.388158 2.167446 15 H 4.638319 3.495927 2.135343 2.720968 4.007976 16 H 3.465551 2.137709 2.778845 4.231916 4.921464 17 S 2.308121 2.759939 3.112151 2.957481 3.069629 18 O 2.874662 2.884856 2.469724 1.947093 2.531846 19 O 2.981190 3.902233 4.408811 4.022972 3.705502 6 7 8 9 10 6 H 0.000000 7 H 4.915427 0.000000 8 H 4.303399 2.516412 0.000000 9 C 2.670544 4.662280 5.302362 0.000000 10 H 2.486701 5.602253 5.936202 1.079290 0.000000 11 C 4.666395 2.692585 4.503519 2.976378 4.054923 12 H 4.961040 3.771288 5.479823 2.749769 3.774680 13 C 2.151424 3.398547 2.170917 3.678738 4.053815 14 H 2.485177 4.299382 2.492325 4.538680 4.727097 15 H 5.607587 2.512001 4.672133 4.056562 5.135391 16 H 3.749536 4.955047 5.986652 1.079307 1.799104 17 S 2.787747 3.643386 3.843752 3.649243 4.029612 18 O 3.726082 2.321975 3.217507 3.974486 4.671557 19 O 3.109258 4.687784 4.232652 4.744066 4.887319 11 12 13 14 15 11 C 0.000000 12 H 1.081165 0.000000 13 C 4.172563 4.873853 0.000000 14 H 5.250154 5.933899 1.091952 0.000000 15 H 1.080830 1.803243 4.817043 5.873333 0.000000 16 H 2.746575 2.148977 4.591922 5.513673 3.774863 17 S 4.223297 4.820216 2.756112 3.415990 4.862087 18 O 3.419660 4.233656 2.937586 3.791645 3.793193 19 O 5.598682 6.209983 3.151554 3.365579 6.218849 16 17 18 19 16 H 0.000000 17 S 4.409173 0.000000 18 O 4.515863 1.471072 0.000000 19 O 5.619371 1.429565 2.614409 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204262 0.819781 1.134727 2 6 0 -1.051198 0.913760 0.360813 3 6 0 -1.560435 -0.375345 -0.180449 4 6 0 -0.681958 -1.554325 0.051509 5 6 0 0.119427 -1.601026 1.184102 6 1 0 0.622045 1.759550 1.500950 7 1 0 -0.887945 -2.452772 -0.533182 8 1 0 0.512597 -2.542110 1.555557 9 6 0 -1.673937 2.087562 0.177062 10 1 0 -1.311923 3.021643 0.578688 11 6 0 -2.731169 -0.510741 -0.817881 12 1 0 -3.416994 0.307751 -0.987093 13 6 0 0.570379 -0.379001 1.730198 14 1 0 1.303925 -0.393056 2.538944 15 1 0 -3.088638 -1.450800 -1.213735 16 1 0 -2.594005 2.196670 -0.376539 17 16 0 1.398715 0.372127 -0.788892 18 8 0 0.654508 -0.838213 -1.170053 19 8 0 2.759150 0.487600 -0.365172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5575605 0.9419325 0.8588339 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 347.7176449457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Endo_TS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003334 0.000797 0.001251 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.643921824650E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0002 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 -0.000152968 -0.000159790 0.000233279 2 6 0.000057728 -0.000015367 -0.000017447 3 6 0.000153597 -0.000013063 -0.000014376 4 6 -0.000181151 -0.000173992 0.000472819 5 6 -0.000234067 -0.000108806 -0.000284281 6 1 0.000024096 -0.000014603 -0.000043788 7 1 0.000051457 0.000046635 -0.000020230 8 1 0.000032435 0.000000932 -0.000032212 9 6 -0.000005198 0.000012795 -0.000002824 10 1 -0.000000167 -0.000000551 -0.000001759 11 6 -0.000003666 -0.000010318 -0.000019400 12 1 -0.000003403 0.000000536 0.000005478 13 6 -0.000002366 0.000339823 -0.000042822 14 1 0.000030861 -0.000005509 -0.000018911 15 1 -0.000000002 -0.000000833 -0.000003929 16 1 -0.000000026 0.000000436 0.000003815 17 16 -0.000011965 -0.000266415 -0.000101056 18 8 0.000254721 0.000364749 -0.000065694 19 8 -0.000009915 0.000003342 -0.000046664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472819 RMS 0.000131163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409636 RMS 0.000084733 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.06099 0.00212 0.00905 0.01086 0.01274 Eigenvalues --- 0.01711 0.01839 0.01940 0.01974 0.02092 Eigenvalues --- 0.02438 0.02884 0.04119 0.04418 0.04574 Eigenvalues --- 0.05142 0.07219 0.07879 0.08524 0.08584 Eigenvalues --- 0.08918 0.10161 0.10465 0.10676 0.10792 Eigenvalues --- 0.10916 0.13936 0.14430 0.14816 0.15778 Eigenvalues --- 0.18013 0.20332 0.25967 0.26336 0.26845 Eigenvalues --- 0.26934 0.27254 0.27923 0.27942 0.28098 Eigenvalues --- 0.30110 0.36909 0.37796 0.39072 0.45671 Eigenvalues --- 0.49822 0.56279 0.61121 0.75247 0.75922 Eigenvalues --- 0.77664 Eigenvectors required to have negative eigenvalues: R10 D5 R18 D3 D6 1 -0.77007 0.19906 0.19326 -0.19112 0.16930 D28 D17 D4 R12 D27 1 -0.16916 0.16170 -0.15358 -0.14767 -0.14457 RFO step: Lambda0=4.304791697D-06 Lambda=-1.59594248D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147020 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79268 -0.00008 0.00000 0.00002 0.00002 2.79269 R2 2.06303 -0.00002 0.00000 0.00001 0.00001 2.06304 R3 2.62237 -0.00021 0.00000 0.00060 0.00060 2.62297 R4 2.81187 -0.00003 0.00000 -0.00002 -0.00002 2.81185 R5 2.53490 0.00001 0.00000 -0.00003 -0.00003 2.53487 R6 2.81279 -0.00007 0.00000 0.00013 0.00013 2.81292 R7 2.53200 0.00002 0.00000 -0.00002 -0.00002 2.53198 R8 2.62336 -0.00029 0.00000 0.00056 0.00056 2.62392 R9 2.06275 -0.00004 0.00000 -0.00003 -0.00003 2.06272 R10 3.67947 0.00033 0.00000 -0.00636 -0.00636 3.67312 R11 2.05120 0.00000 0.00000 -0.00002 -0.00002 2.05118 R12 2.66908 0.00019 0.00000 -0.00064 -0.00063 2.66845 R13 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R14 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R15 2.04311 0.00000 0.00000 0.00002 0.00002 2.04312 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.06349 0.00001 0.00000 0.00003 0.00003 2.06352 R18 2.77992 -0.00027 0.00000 0.00077 0.00077 2.78069 R19 2.70149 -0.00002 0.00000 0.00021 0.00021 2.70170 A1 2.03313 0.00000 0.00000 -0.00004 -0.00004 2.03309 A2 2.09877 0.00002 0.00000 -0.00039 -0.00039 2.09838 A3 2.09292 0.00000 0.00000 -0.00023 -0.00023 2.09269 A4 2.01102 -0.00004 0.00000 -0.00028 -0.00029 2.01073 A5 2.11972 0.00002 0.00000 0.00018 0.00018 2.11991 A6 2.15243 0.00002 0.00000 0.00010 0.00010 2.15253 A7 2.01257 0.00006 0.00000 -0.00022 -0.00022 2.01235 A8 2.16474 -0.00002 0.00000 0.00018 0.00018 2.16492 A9 2.10573 -0.00004 0.00000 0.00005 0.00005 2.10578 A10 2.08804 -0.00001 0.00000 -0.00035 -0.00035 2.08769 A11 2.04553 -0.00001 0.00000 0.00016 0.00016 2.04569 A12 1.58682 0.00003 0.00000 -0.00015 -0.00015 1.58667 A13 2.11561 0.00003 0.00000 -0.00005 -0.00005 2.11556 A14 1.69914 0.00005 0.00000 0.00116 0.00116 1.70030 A15 1.66714 -0.00011 0.00000 -0.00021 -0.00021 1.66693 A16 2.11468 -0.00001 0.00000 -0.00018 -0.00018 2.11450 A17 2.06082 0.00000 0.00000 -0.00030 -0.00030 2.06052 A18 2.09690 0.00001 0.00000 0.00035 0.00035 2.09725 A19 2.15392 0.00000 0.00000 0.00000 0.00000 2.15391 A20 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A21 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A22 2.15582 0.00000 0.00000 -0.00004 -0.00004 2.15578 A23 2.15449 0.00000 0.00000 0.00004 0.00004 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.09125 0.00001 0.00000 -0.00024 -0.00024 2.09101 A26 2.10153 0.00000 0.00000 -0.00011 -0.00011 2.10142 A27 2.08255 -0.00001 0.00000 0.00025 0.00026 2.08281 A28 2.24553 0.00000 0.00000 -0.00064 -0.00064 2.24489 A29 2.07977 0.00041 0.00000 0.00101 0.00101 2.08078 D1 3.09215 -0.00002 0.00000 -0.00071 -0.00071 3.09144 D2 -0.05460 -0.00003 0.00000 -0.00052 -0.00052 -0.05512 D3 -0.40998 0.00005 0.00000 -0.00269 -0.00269 -0.41267 D4 2.72645 0.00004 0.00000 -0.00250 -0.00250 2.72396 D5 0.46698 -0.00005 0.00000 0.00225 0.00225 0.46923 D6 -2.80986 -0.00005 0.00000 0.00148 0.00148 -2.80838 D7 -3.04747 0.00002 0.00000 0.00025 0.00025 -3.04723 D8 -0.04113 0.00002 0.00000 -0.00052 -0.00052 -0.04165 D9 -0.07407 -0.00001 0.00000 0.00086 0.00086 -0.07321 D10 3.04909 -0.00003 0.00000 0.00132 0.00132 3.05040 D11 3.07279 0.00001 0.00000 0.00066 0.00066 3.07345 D12 -0.08724 -0.00001 0.00000 0.00112 0.00112 -0.08612 D13 -0.00725 0.00001 0.00000 -0.00015 -0.00015 -0.00740 D14 -3.13561 0.00001 0.00000 -0.00010 -0.00010 -3.13571 D15 3.12875 -0.00001 0.00000 0.00006 0.00006 3.12881 D16 0.00040 0.00000 0.00000 0.00011 0.00011 0.00050 D17 0.53334 -0.00003 0.00000 0.00145 0.00145 0.53480 D18 -2.88194 0.00000 0.00000 0.00052 0.00052 -2.88142 D19 -1.19448 -0.00011 0.00000 0.00023 0.00023 -1.19425 D20 -2.59049 -0.00001 0.00000 0.00101 0.00101 -2.58948 D21 0.27741 0.00002 0.00000 0.00008 0.00008 0.27749 D22 1.96487 -0.00009 0.00000 -0.00021 -0.00021 1.96466 D23 -0.01116 0.00000 0.00000 -0.00021 -0.00021 -0.01137 D24 3.13351 0.00001 0.00000 -0.00018 -0.00018 3.13333 D25 3.11106 -0.00001 0.00000 0.00027 0.00027 3.11133 D26 -0.02745 -0.00001 0.00000 0.00030 0.00030 -0.02715 D27 2.78881 0.00003 0.00000 -0.00112 -0.00112 2.78769 D28 -0.50989 0.00004 0.00000 -0.00204 -0.00204 -0.51193 D29 -0.06785 0.00000 0.00000 -0.00018 -0.00018 -0.06803 D30 2.91664 0.00001 0.00000 -0.00110 -0.00110 2.91554 D31 -1.83145 0.00010 0.00000 -0.00067 -0.00067 -1.83212 D32 1.15304 0.00010 0.00000 -0.00159 -0.00159 1.15145 D33 1.19488 0.00007 0.00000 0.00232 0.00232 1.19721 D34 -0.90034 0.00008 0.00000 0.00259 0.00259 -0.89775 D35 -3.03857 0.00006 0.00000 0.00246 0.00246 -3.03611 D36 0.00385 0.00003 0.00000 0.00019 0.00019 0.00404 D37 -3.00397 0.00002 0.00000 0.00098 0.00098 -3.00299 D38 2.99000 0.00003 0.00000 -0.00077 -0.00077 2.98923 D39 -0.01782 0.00002 0.00000 0.00002 0.00002 -0.01780 D40 1.85707 0.00009 0.00000 -0.00136 -0.00136 1.85571 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.007042 0.001800 NO RMS Displacement 0.001470 0.001200 NO Predicted change in Energy= 1.354579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204572 0.798446 1.150688 2 6 0 -1.043857 0.915561 0.368580 3 6 0 -1.557942 -0.360111 -0.199248 4 6 0 -0.690188 -1.549471 0.020198 5 6 0 0.099398 -1.621864 1.160065 6 1 0 0.626699 1.728518 1.536183 7 1 0 -0.897075 -2.436148 -0.581852 8 1 0 0.481282 -2.572333 1.519161 9 6 0 -1.656388 2.097019 0.200345 10 1 0 -1.290819 3.021207 0.621167 11 6 0 -2.723673 -0.475697 -0.849600 12 1 0 -3.401778 0.350783 -1.010975 13 6 0 0.554962 -0.413071 1.730377 14 1 0 1.280834 -0.446246 2.545482 15 1 0 -3.084471 -1.406094 -1.264789 16 1 0 -2.571053 2.222667 -0.358662 17 16 0 1.412455 0.373193 -0.765956 18 8 0 0.660020 -0.823456 -1.174760 19 8 0 2.770374 0.467321 -0.328719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477830 0.000000 3 C 2.504203 1.487969 0.000000 4 C 2.755234 2.514524 1.488532 0.000000 5 C 2.422612 2.893442 2.487273 1.388518 0.000000 6 H 1.091711 2.194301 3.485219 3.844166 3.412415 7 H 3.831177 3.486950 2.212026 1.091542 2.165708 8 H 3.402130 3.976844 3.464865 2.159972 1.085438 9 C 2.460206 1.341395 2.491356 3.776623 4.223024 10 H 2.730797 2.135073 3.489663 4.648980 4.876600 11 C 3.768184 2.498268 1.339869 2.458577 3.649957 12 H 4.228350 2.789613 2.136353 3.467997 4.567602 13 C 1.388015 2.485151 2.861926 2.401357 1.412082 14 H 2.157093 3.463757 3.949635 3.388081 2.167314 15 H 4.638139 3.496010 2.135358 2.721092 4.007930 16 H 3.465637 2.137694 2.778947 4.232045 4.921205 17 S 2.305070 2.759493 3.111615 2.955636 3.068213 18 O 2.871534 2.882582 2.466914 1.943730 2.530447 19 O 2.980207 3.903268 4.408597 4.020533 3.703416 6 7 8 9 10 6 H 0.000000 7 H 4.914510 0.000000 8 H 4.303343 2.516480 0.000000 9 C 2.670720 4.662402 5.302052 0.000000 10 H 2.487001 5.602233 5.935859 1.079285 0.000000 11 C 4.666425 2.692864 4.503182 2.976634 4.055190 12 H 4.961330 3.771560 5.479448 2.750095 3.775076 13 C 2.151572 3.398184 2.170818 3.678535 4.053581 14 H 2.485192 4.299212 2.492562 4.538187 4.726481 15 H 5.607498 2.512392 4.671733 4.056827 5.135662 16 H 3.749699 4.955459 5.986234 1.079301 1.799092 17 S 2.784629 3.641459 3.842521 3.650084 4.030357 18 O 3.723292 2.318806 3.216789 3.973139 4.670392 19 O 3.108669 4.684485 4.230142 4.746794 4.890594 11 12 13 14 15 11 C 0.000000 12 H 1.081174 0.000000 13 C 4.172487 4.873836 0.000000 14 H 5.250098 5.933844 1.091966 0.000000 15 H 1.080831 1.803254 4.816907 5.873276 0.000000 16 H 2.746904 2.149317 4.591641 5.513093 3.775258 17 S 4.223170 4.820516 2.754121 3.413858 4.861795 18 O 3.417023 4.231296 2.935860 3.790502 3.790619 19 O 5.598675 6.210839 3.150082 3.363684 6.218130 16 17 18 19 16 H 0.000000 17 S 4.410757 0.000000 18 O 4.514944 1.471479 0.000000 19 O 5.622543 1.429679 2.614477 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205082 0.821844 1.131511 2 6 0 -1.051839 0.913784 0.359708 3 6 0 -1.560066 -0.376481 -0.179711 4 6 0 -0.679726 -1.554046 0.052822 5 6 0 0.121455 -1.598710 1.186002 6 1 0 0.622660 1.762446 1.495834 7 1 0 -0.884560 -2.453355 -0.530917 8 1 0 0.515201 -2.539097 1.558579 9 6 0 -1.676413 2.086602 0.176012 10 1 0 -1.314996 3.021476 0.576317 11 6 0 -2.730961 -0.514067 -0.816360 12 1 0 -3.417892 0.303403 -0.986088 13 6 0 0.571783 -0.375774 1.729697 14 1 0 1.305768 -0.387723 2.538098 15 1 0 -3.087498 -1.455004 -1.210968 16 1 0 -2.597518 2.194052 -0.376174 17 16 0 1.398098 0.372095 -0.788850 18 8 0 0.652379 -0.838323 -1.168376 19 8 0 2.759294 0.485996 -0.366768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589304 0.9421943 0.8589734 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 347.7628856700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Endo_TS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000647 -0.000219 -0.000300 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062044398E-02 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0002 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 0.000003965 0.000008036 0.000000933 2 6 -0.000002431 -0.000000106 -0.000005004 3 6 0.000005396 -0.000000827 0.000006697 4 6 -0.000010661 -0.000002071 -0.000000756 5 6 -0.000000410 0.000002637 0.000000423 6 1 -0.000000864 0.000001511 0.000001385 7 1 0.000000644 0.000002644 -0.000000423 8 1 0.000001972 -0.000000242 -0.000001195 9 6 0.000000319 -0.000000055 -0.000000054 10 1 0.000000079 0.000000133 -0.000000056 11 6 0.000000483 0.000000444 -0.000002066 12 1 -0.000000023 -0.000000012 -0.000000222 13 6 0.000000900 -0.000011425 0.000006298 14 1 0.000000838 -0.000000640 -0.000000225 15 1 -0.000000045 -0.000000003 -0.000000010 16 1 -0.000000138 0.000000072 -0.000000044 17 16 -0.000002204 0.000009385 -0.000012397 18 8 0.000004212 -0.000009906 0.000001464 19 8 -0.000002030 0.000000424 0.000005254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012397 RMS 0.000003983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013358 RMS 0.000003392 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.06030 0.00203 0.00940 0.01086 0.01287 Eigenvalues --- 0.01708 0.01841 0.01939 0.01973 0.02102 Eigenvalues --- 0.02456 0.02884 0.04104 0.04418 0.04571 Eigenvalues --- 0.05186 0.07220 0.07903 0.08524 0.08585 Eigenvalues --- 0.08922 0.10165 0.10465 0.10676 0.10793 Eigenvalues --- 0.10916 0.13936 0.14429 0.14816 0.15782 Eigenvalues --- 0.18015 0.20333 0.25967 0.26341 0.26845 Eigenvalues --- 0.26934 0.27256 0.27927 0.27942 0.28099 Eigenvalues --- 0.30379 0.36908 0.37800 0.39071 0.45672 Eigenvalues --- 0.49821 0.56279 0.61147 0.75241 0.75917 Eigenvalues --- 0.77657 Eigenvectors required to have negative eigenvalues: R10 D5 R18 D3 D28 1 -0.77372 0.19776 0.19181 -0.19046 -0.17073 D6 D17 D4 R12 D27 1 0.16553 0.16265 -0.15407 -0.14650 -0.14136 RFO step: Lambda0=1.301298513D-10 Lambda=-1.31641469D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015682 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79269 0.00001 0.00000 0.00000 0.00000 2.79270 R2 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R3 2.62297 0.00001 0.00000 0.00002 0.00002 2.62299 R4 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81185 R5 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R6 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R7 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R8 2.62392 0.00000 0.00000 0.00001 0.00001 2.62393 R9 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R10 3.67312 0.00000 0.00000 -0.00008 -0.00008 3.67304 R11 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R12 2.66845 0.00000 0.00000 -0.00001 -0.00001 2.66844 R13 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R18 2.78069 0.00000 0.00000 0.00002 0.00002 2.78071 R19 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 A1 2.03309 0.00000 0.00000 0.00000 0.00000 2.03310 A2 2.09838 0.00000 0.00000 -0.00001 -0.00001 2.09837 A3 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A4 2.01073 0.00000 0.00000 -0.00001 -0.00001 2.01072 A5 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A6 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A7 2.01235 0.00000 0.00000 0.00002 0.00002 2.01237 A8 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A9 2.10578 0.00000 0.00000 -0.00001 -0.00001 2.10577 A10 2.08769 0.00000 0.00000 -0.00001 -0.00001 2.08769 A11 2.04569 0.00000 0.00000 0.00000 0.00000 2.04570 A12 1.58667 -0.00001 0.00000 0.00007 0.00007 1.58674 A13 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A14 1.70030 0.00001 0.00000 -0.00004 -0.00004 1.70026 A15 1.66693 0.00000 0.00000 -0.00006 -0.00006 1.66687 A16 2.11450 0.00000 0.00000 -0.00001 -0.00001 2.11449 A17 2.06052 0.00001 0.00000 0.00000 0.00000 2.06052 A18 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A19 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A20 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A21 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A26 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A27 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A28 2.24489 0.00000 0.00000 -0.00001 -0.00001 2.24487 A29 2.08078 0.00000 0.00000 0.00001 0.00001 2.08079 D1 3.09144 0.00000 0.00000 -0.00006 -0.00006 3.09138 D2 -0.05512 0.00000 0.00000 -0.00007 -0.00007 -0.05519 D3 -0.41267 0.00000 0.00000 -0.00009 -0.00009 -0.41276 D4 2.72396 0.00000 0.00000 -0.00010 -0.00010 2.72385 D5 0.46923 0.00000 0.00000 0.00002 0.00002 0.46924 D6 -2.80838 0.00000 0.00000 -0.00001 -0.00001 -2.80839 D7 -3.04723 0.00000 0.00000 -0.00002 -0.00002 -3.04724 D8 -0.04165 0.00000 0.00000 -0.00005 -0.00005 -0.04169 D9 -0.07321 0.00000 0.00000 0.00011 0.00011 -0.07311 D10 3.05040 0.00000 0.00000 0.00017 0.00017 3.05057 D11 3.07345 0.00000 0.00000 0.00012 0.00012 3.07357 D12 -0.08612 0.00000 0.00000 0.00018 0.00018 -0.08594 D13 -0.00740 0.00000 0.00000 0.00001 0.00001 -0.00739 D14 -3.13571 0.00000 0.00000 0.00001 0.00001 -3.13570 D15 3.12881 0.00000 0.00000 0.00000 0.00000 3.12881 D16 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D17 0.53480 0.00000 0.00000 -0.00006 -0.00006 0.53473 D18 -2.88142 0.00000 0.00000 -0.00003 -0.00003 -2.88145 D19 -1.19425 -0.00001 0.00000 -0.00006 -0.00006 -1.19431 D20 -2.58948 0.00000 0.00000 -0.00012 -0.00012 -2.58960 D21 0.27749 0.00000 0.00000 -0.00009 -0.00009 0.27740 D22 1.96466 -0.00001 0.00000 -0.00012 -0.00012 1.96454 D23 -0.01137 0.00000 0.00000 -0.00003 -0.00003 -0.01140 D24 3.13333 0.00000 0.00000 -0.00002 -0.00002 3.13332 D25 3.11133 0.00000 0.00000 0.00004 0.00004 3.11137 D26 -0.02715 0.00000 0.00000 0.00005 0.00005 -0.02711 D27 2.78769 0.00000 0.00000 0.00006 0.00006 2.78775 D28 -0.51193 0.00000 0.00000 -0.00001 -0.00001 -0.51194 D29 -0.06803 0.00000 0.00000 0.00003 0.00003 -0.06801 D30 2.91554 0.00000 0.00000 -0.00005 -0.00005 2.91549 D31 -1.83212 0.00000 0.00000 0.00012 0.00012 -1.83200 D32 1.15145 0.00000 0.00000 0.00005 0.00005 1.15150 D33 1.19721 -0.00001 0.00000 -0.00044 -0.00044 1.19677 D34 -0.89775 -0.00001 0.00000 -0.00044 -0.00044 -0.89819 D35 -3.03611 -0.00001 0.00000 -0.00043 -0.00043 -3.03654 D36 0.00404 0.00000 0.00000 0.00004 0.00004 0.00408 D37 -3.00299 0.00000 0.00000 0.00007 0.00007 -3.00293 D38 2.98923 0.00000 0.00000 -0.00004 -0.00004 2.98920 D39 -0.01780 0.00000 0.00000 0.00000 0.00000 -0.01781 D40 1.85571 -0.00001 0.00000 0.00015 0.00015 1.85586 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-6.517009D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4778 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,13) 1.388 -DE/DX = 0.0 ! ! R4 R(2,3) 1.488 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3414 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4885 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3399 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3885 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0915 -DE/DX = 0.0 ! ! R10 R(4,18) 1.9437 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0854 -DE/DX = 0.0 ! ! R12 R(5,13) 1.4121 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0793 -DE/DX = 0.0 ! ! R14 R(9,16) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0808 -DE/DX = 0.0 ! ! R17 R(13,14) 1.092 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.4877 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.2286 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.9025 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.2065 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4617 -DE/DX = 0.0 ! ! A6 A(3,2,9) 123.3312 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2993 -DE/DX = 0.0 ! ! A8 A(2,3,11) 124.0406 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.6521 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.616 -DE/DX = 0.0 ! ! A11 A(3,4,7) 117.2096 -DE/DX = 0.0 ! ! A12 A(3,4,18) 90.9095 -DE/DX = 0.0 ! ! A13 A(5,4,7) 121.2127 -DE/DX = 0.0 ! ! A14 A(5,4,18) 97.4201 -DE/DX = 0.0 ! ! A15 A(7,4,18) 95.5082 -DE/DX = 0.0 ! ! A16 A(4,5,8) 121.1518 -DE/DX = 0.0 ! ! A17 A(4,5,13) 118.0591 -DE/DX = 0.0 ! ! A18 A(8,5,13) 120.1636 -DE/DX = 0.0 ! ! A19 A(2,9,10) 123.4101 -DE/DX = 0.0 ! ! A20 A(2,9,16) 123.6747 -DE/DX = 0.0 ! ! A21 A(10,9,16) 112.9114 -DE/DX = 0.0 ! ! A22 A(3,11,12) 123.5169 -DE/DX = 0.0 ! ! A23 A(3,11,15) 123.4457 -DE/DX = 0.0 ! ! A24 A(12,11,15) 113.0373 -DE/DX = 0.0 ! ! A25 A(1,13,5) 119.8061 -DE/DX = 0.0 ! ! A26 A(1,13,14) 120.4027 -DE/DX = 0.0 ! ! A27 A(5,13,14) 119.3359 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6226 -DE/DX = 0.0 ! ! A29 A(4,18,17) 119.2199 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.1264 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -3.1582 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -23.644 -DE/DX = 0.0 ! ! D4 D(13,1,2,9) 156.0713 -DE/DX = 0.0 ! ! D5 D(2,1,13,5) 26.8848 -DE/DX = 0.0 ! ! D6 D(2,1,13,14) -160.9083 -DE/DX = 0.0 ! ! D7 D(6,1,13,5) -174.5931 -DE/DX = 0.0 ! ! D8 D(6,1,13,14) -2.3862 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -4.1948 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 174.7752 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 176.0958 -DE/DX = 0.0 ! ! D12 D(9,2,3,11) -4.9342 -DE/DX = 0.0 ! ! D13 D(1,2,9,10) -0.424 -DE/DX = 0.0 ! ! D14 D(1,2,9,16) -179.6629 -DE/DX = 0.0 ! ! D15 D(3,2,9,10) 179.2677 -DE/DX = 0.0 ! ! D16 D(3,2,9,16) 0.0288 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 30.6416 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) -165.0932 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) -68.4257 -DE/DX = 0.0 ! ! D20 D(11,3,4,5) -148.3663 -DE/DX = 0.0 ! ! D21 D(11,3,4,7) 15.8989 -DE/DX = 0.0 ! ! D22 D(11,3,4,18) 112.5665 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) -0.6513 -DE/DX = 0.0 ! ! D24 D(2,3,11,15) 179.5268 -DE/DX = 0.0 ! ! D25 D(4,3,11,12) 178.2662 -DE/DX = 0.0 ! ! D26 D(4,3,11,15) -1.5557 -DE/DX = 0.0 ! ! D27 D(3,4,5,8) 159.7228 -DE/DX = 0.0 ! ! D28 D(3,4,5,13) -29.3312 -DE/DX = 0.0 ! ! D29 D(7,4,5,8) -3.898 -DE/DX = 0.0 ! ! D30 D(7,4,5,13) 167.0481 -DE/DX = 0.0 ! ! D31 D(18,4,5,8) -104.973 -DE/DX = 0.0 ! ! D32 D(18,4,5,13) 65.973 -DE/DX = 0.0 ! ! D33 D(3,4,18,17) 68.5949 -DE/DX = 0.0 ! ! D34 D(5,4,18,17) -51.4374 -DE/DX = 0.0 ! ! D35 D(7,4,18,17) -173.9562 -DE/DX = 0.0 ! ! D36 D(4,5,13,1) 0.2314 -DE/DX = 0.0 ! ! D37 D(4,5,13,14) -172.0589 -DE/DX = 0.0 ! ! D38 D(8,5,13,1) 171.2703 -DE/DX = 0.0 ! ! D39 D(8,5,13,14) -1.02 -DE/DX = 0.0 ! ! D40 D(19,17,18,4) 106.3243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204572 0.798446 1.150688 2 6 0 -1.043857 0.915561 0.368580 3 6 0 -1.557942 -0.360111 -0.199248 4 6 0 -0.690188 -1.549471 0.020198 5 6 0 0.099398 -1.621864 1.160065 6 1 0 0.626699 1.728518 1.536183 7 1 0 -0.897075 -2.436148 -0.581852 8 1 0 0.481282 -2.572333 1.519161 9 6 0 -1.656388 2.097019 0.200345 10 1 0 -1.290819 3.021207 0.621167 11 6 0 -2.723673 -0.475697 -0.849600 12 1 0 -3.401778 0.350783 -1.010975 13 6 0 0.554962 -0.413071 1.730377 14 1 0 1.280834 -0.446246 2.545482 15 1 0 -3.084471 -1.406094 -1.264789 16 1 0 -2.571053 2.222667 -0.358662 17 16 0 1.412455 0.373193 -0.765956 18 8 0 0.660020 -0.823456 -1.174760 19 8 0 2.770374 0.467321 -0.328719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477830 0.000000 3 C 2.504203 1.487969 0.000000 4 C 2.755234 2.514524 1.488532 0.000000 5 C 2.422612 2.893442 2.487273 1.388518 0.000000 6 H 1.091711 2.194301 3.485219 3.844166 3.412415 7 H 3.831177 3.486950 2.212026 1.091542 2.165708 8 H 3.402130 3.976844 3.464865 2.159972 1.085438 9 C 2.460206 1.341395 2.491356 3.776623 4.223024 10 H 2.730797 2.135073 3.489663 4.648980 4.876600 11 C 3.768184 2.498268 1.339869 2.458577 3.649957 12 H 4.228350 2.789613 2.136353 3.467997 4.567602 13 C 1.388015 2.485151 2.861926 2.401357 1.412082 14 H 2.157093 3.463757 3.949635 3.388081 2.167314 15 H 4.638139 3.496010 2.135358 2.721092 4.007930 16 H 3.465637 2.137694 2.778947 4.232045 4.921205 17 S 2.305070 2.759493 3.111615 2.955636 3.068213 18 O 2.871534 2.882582 2.466914 1.943730 2.530447 19 O 2.980207 3.903268 4.408597 4.020533 3.703416 6 7 8 9 10 6 H 0.000000 7 H 4.914510 0.000000 8 H 4.303343 2.516480 0.000000 9 C 2.670720 4.662402 5.302052 0.000000 10 H 2.487001 5.602233 5.935859 1.079285 0.000000 11 C 4.666425 2.692864 4.503182 2.976634 4.055190 12 H 4.961330 3.771560 5.479448 2.750095 3.775076 13 C 2.151572 3.398184 2.170818 3.678535 4.053581 14 H 2.485192 4.299212 2.492562 4.538187 4.726481 15 H 5.607498 2.512392 4.671733 4.056827 5.135662 16 H 3.749699 4.955459 5.986234 1.079301 1.799092 17 S 2.784629 3.641459 3.842521 3.650084 4.030357 18 O 3.723292 2.318806 3.216789 3.973139 4.670392 19 O 3.108669 4.684485 4.230142 4.746794 4.890594 11 12 13 14 15 11 C 0.000000 12 H 1.081174 0.000000 13 C 4.172487 4.873836 0.000000 14 H 5.250098 5.933844 1.091966 0.000000 15 H 1.080831 1.803254 4.816907 5.873276 0.000000 16 H 2.746904 2.149317 4.591641 5.513093 3.775258 17 S 4.223170 4.820516 2.754121 3.413858 4.861795 18 O 3.417023 4.231296 2.935860 3.790502 3.790619 19 O 5.598675 6.210839 3.150082 3.363684 6.218130 16 17 18 19 16 H 0.000000 17 S 4.410757 0.000000 18 O 4.514944 1.471479 0.000000 19 O 5.622543 1.429679 2.614477 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205082 0.821844 1.131511 2 6 0 -1.051839 0.913784 0.359708 3 6 0 -1.560066 -0.376481 -0.179711 4 6 0 -0.679726 -1.554046 0.052822 5 6 0 0.121455 -1.598710 1.186002 6 1 0 0.622660 1.762446 1.495834 7 1 0 -0.884560 -2.453355 -0.530917 8 1 0 0.515201 -2.539097 1.558579 9 6 0 -1.676413 2.086602 0.176012 10 1 0 -1.314996 3.021476 0.576317 11 6 0 -2.730961 -0.514067 -0.816360 12 1 0 -3.417892 0.303403 -0.986088 13 6 0 0.571783 -0.375774 1.729697 14 1 0 1.305768 -0.387723 2.538098 15 1 0 -3.087498 -1.455004 -1.210968 16 1 0 -2.597518 2.194052 -0.376174 17 16 0 1.398098 0.372095 -0.788850 18 8 0 0.652379 -0.838323 -1.168376 19 8 0 2.759294 0.485996 -0.366768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589304 0.9421943 0.8589734 ********************************************************************** 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 -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.349655 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.900564 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008061 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.877158 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.353768 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828596 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854865 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827419 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.400772 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.838676 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327602 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839669 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 3.996877 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853437 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841807 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838102 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810146 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624147 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628679 Mulliken charges: 1 1 C -0.349655 2 C 0.099436 3 C -0.008061 4 C 0.122842 5 C -0.353768 6 H 0.171404 7 H 0.145135 8 H 0.172581 9 C -0.400772 10 H 0.161324 11 C -0.327602 12 H 0.160331 13 C 0.003123 14 H 0.146563 15 H 0.158193 16 H 0.161898 17 S 1.189854 18 O -0.624147 19 O -0.628679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178251 2 C 0.099436 3 C -0.008061 4 C 0.267977 5 C -0.181187 9 C -0.077550 11 C -0.009078 13 C 0.149685 17 S 1.189854 18 O -0.624147 19 O -0.628679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4724 Y= 0.3398 Z= 0.0819 Tot= 2.4969 N-N= 3.477628856700D+02 E-N=-6.237534165737D+02 KE=-3.449012974046D+01 1|1| IMPERIAL COLLEGE-CHWS-127|FTS|RPM6|ZDO|C8H8O2S1|OHC15|24-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,0.2045715069,0.7984456231,1.150 6881423|C,-1.0438567891,0.9155610353,0.3685797478|C,-1.557941625,-0.36 01110261,-0.1992483409|C,-0.6901884865,-1.5494706888,0.0201983937|C,0. 0993979214,-1.6218641053,1.1600650721|H,0.6266993771,1.7285184025,1.53 61831486|H,-0.8970754442,-2.4361481304,-0.5818519359|H,0.4812822552,-2 .5723328639,1.5191612056|C,-1.6563881571,2.0970186717,0.2003454998|H,- 1.290818897,3.0212071454,0.6211673148|C,-2.7236733643,-0.475697243,-0. 849599782|H,-3.4017781649,0.3507832024,-1.0109749122|C,0.5549620775,-0 .4130712202,1.7303765914|H,1.2808343862,-0.4462461821,2.5454824979|H,- 3.0844714989,-1.4060944986,-1.264789196|H,-2.5710534024,2.2226665167,- 0.3586622851|S,1.4124548991,0.3731932887,-0.765955751|O,0.6600200022,- 0.8234563018,-1.1747603975|O,2.770374404,0.4673213744,-0.3287190135||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=2.750e-009|RMSF=3. 983e-006|Dipole=-0.9717697,0.1417115,0.0252416|PG=C01 [X(C8H8O2S1)]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:46:44 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Endo_TS_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2045715069,0.7984456231,1.1506881423 C,0,-1.0438567891,0.9155610353,0.3685797478 C,0,-1.557941625,-0.3601110261,-0.1992483409 C,0,-0.6901884865,-1.5494706888,0.0201983937 C,0,0.0993979214,-1.6218641053,1.1600650721 H,0,0.6266993771,1.7285184025,1.5361831486 H,0,-0.8970754442,-2.4361481304,-0.5818519359 H,0,0.4812822552,-2.5723328639,1.5191612056 C,0,-1.6563881571,2.0970186717,0.2003454998 H,0,-1.290818897,3.0212071454,0.6211673148 C,0,-2.7236733643,-0.475697243,-0.849599782 H,0,-3.4017781649,0.3507832024,-1.0109749122 C,0,0.5549620775,-0.4130712202,1.7303765914 H,0,1.2808343862,-0.4462461821,2.5454824979 H,0,-3.0844714989,-1.4060944986,-1.264789196 H,0,-2.5710534024,2.2226665167,-0.3586622851 S,0,1.4124548991,0.3731932887,-0.765955751 O,0,0.6600200022,-0.8234563018,-1.1747603975 O,0,2.770374404,0.4673213744,-0.3287190135 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4778 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.388 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.488 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3414 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4885 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3399 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3885 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0915 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.9437 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.4121 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0793 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.092 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.4877 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 120.2286 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 119.9025 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.2065 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4617 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 123.3312 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2993 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 124.0406 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.6521 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.616 calculate D2E/DX2 analytically ! ! A11 A(3,4,7) 117.2096 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 90.9095 calculate D2E/DX2 analytically ! ! A13 A(5,4,7) 121.2127 calculate D2E/DX2 analytically ! ! A14 A(5,4,18) 97.4201 calculate D2E/DX2 analytically ! ! A15 A(7,4,18) 95.5082 calculate D2E/DX2 analytically ! ! A16 A(4,5,8) 121.1518 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 118.0591 calculate D2E/DX2 analytically ! ! A18 A(8,5,13) 120.1636 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 123.4101 calculate D2E/DX2 analytically ! ! A20 A(2,9,16) 123.6747 calculate D2E/DX2 analytically ! ! A21 A(10,9,16) 112.9114 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 123.5169 calculate D2E/DX2 analytically ! ! A23 A(3,11,15) 123.4457 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 113.0373 calculate D2E/DX2 analytically ! ! A25 A(1,13,5) 119.8061 calculate D2E/DX2 analytically ! ! A26 A(1,13,14) 120.4027 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 119.3359 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6226 calculate D2E/DX2 analytically ! ! A29 A(4,18,17) 119.2199 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 177.1264 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -3.1582 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -23.644 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,9) 156.0713 calculate D2E/DX2 analytically ! ! D5 D(2,1,13,5) 26.8848 calculate D2E/DX2 analytically ! ! D6 D(2,1,13,14) -160.9083 calculate D2E/DX2 analytically ! ! D7 D(6,1,13,5) -174.5931 calculate D2E/DX2 analytically ! ! D8 D(6,1,13,14) -2.3862 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -4.1948 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 174.7752 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 176.0958 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,11) -4.9342 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,10) -0.424 calculate D2E/DX2 analytically ! ! D14 D(1,2,9,16) -179.6629 calculate D2E/DX2 analytically ! ! D15 D(3,2,9,10) 179.2677 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,16) 0.0288 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 30.6416 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,7) -165.0932 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) -68.4257 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,5) -148.3663 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,7) 15.8989 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,18) 112.5665 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) -0.6513 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,15) 179.5268 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,12) 178.2662 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,15) -1.5557 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,8) 159.7228 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,13) -29.3312 calculate D2E/DX2 analytically ! ! D29 D(7,4,5,8) -3.898 calculate D2E/DX2 analytically ! ! D30 D(7,4,5,13) 167.0481 calculate D2E/DX2 analytically ! ! D31 D(18,4,5,8) -104.973 calculate D2E/DX2 analytically ! ! D32 D(18,4,5,13) 65.973 calculate D2E/DX2 analytically ! ! D33 D(3,4,18,17) 68.5949 calculate D2E/DX2 analytically ! ! D34 D(5,4,18,17) -51.4374 calculate D2E/DX2 analytically ! ! D35 D(7,4,18,17) -173.9562 calculate D2E/DX2 analytically ! ! D36 D(4,5,13,1) 0.2314 calculate D2E/DX2 analytically ! ! D37 D(4,5,13,14) -172.0589 calculate D2E/DX2 analytically ! ! D38 D(8,5,13,1) 171.2703 calculate D2E/DX2 analytically ! ! D39 D(8,5,13,14) -1.02 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,4) 106.3243 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204572 0.798446 1.150688 2 6 0 -1.043857 0.915561 0.368580 3 6 0 -1.557942 -0.360111 -0.199248 4 6 0 -0.690188 -1.549471 0.020198 5 6 0 0.099398 -1.621864 1.160065 6 1 0 0.626699 1.728518 1.536183 7 1 0 -0.897075 -2.436148 -0.581852 8 1 0 0.481282 -2.572333 1.519161 9 6 0 -1.656388 2.097019 0.200345 10 1 0 -1.290819 3.021207 0.621167 11 6 0 -2.723673 -0.475697 -0.849600 12 1 0 -3.401778 0.350783 -1.010975 13 6 0 0.554962 -0.413071 1.730377 14 1 0 1.280834 -0.446246 2.545482 15 1 0 -3.084471 -1.406094 -1.264789 16 1 0 -2.571053 2.222667 -0.358662 17 16 0 1.412455 0.373193 -0.765956 18 8 0 0.660020 -0.823456 -1.174760 19 8 0 2.770374 0.467321 -0.328719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477830 0.000000 3 C 2.504203 1.487969 0.000000 4 C 2.755234 2.514524 1.488532 0.000000 5 C 2.422612 2.893442 2.487273 1.388518 0.000000 6 H 1.091711 2.194301 3.485219 3.844166 3.412415 7 H 3.831177 3.486950 2.212026 1.091542 2.165708 8 H 3.402130 3.976844 3.464865 2.159972 1.085438 9 C 2.460206 1.341395 2.491356 3.776623 4.223024 10 H 2.730797 2.135073 3.489663 4.648980 4.876600 11 C 3.768184 2.498268 1.339869 2.458577 3.649957 12 H 4.228350 2.789613 2.136353 3.467997 4.567602 13 C 1.388015 2.485151 2.861926 2.401357 1.412082 14 H 2.157093 3.463757 3.949635 3.388081 2.167314 15 H 4.638139 3.496010 2.135358 2.721092 4.007930 16 H 3.465637 2.137694 2.778947 4.232045 4.921205 17 S 2.305070 2.759493 3.111615 2.955636 3.068213 18 O 2.871534 2.882582 2.466914 1.943730 2.530447 19 O 2.980207 3.903268 4.408597 4.020533 3.703416 6 7 8 9 10 6 H 0.000000 7 H 4.914510 0.000000 8 H 4.303343 2.516480 0.000000 9 C 2.670720 4.662402 5.302052 0.000000 10 H 2.487001 5.602233 5.935859 1.079285 0.000000 11 C 4.666425 2.692864 4.503182 2.976634 4.055190 12 H 4.961330 3.771560 5.479448 2.750095 3.775076 13 C 2.151572 3.398184 2.170818 3.678535 4.053581 14 H 2.485192 4.299212 2.492562 4.538187 4.726481 15 H 5.607498 2.512392 4.671733 4.056827 5.135662 16 H 3.749699 4.955459 5.986234 1.079301 1.799092 17 S 2.784629 3.641459 3.842521 3.650084 4.030357 18 O 3.723292 2.318806 3.216789 3.973139 4.670392 19 O 3.108669 4.684485 4.230142 4.746794 4.890594 11 12 13 14 15 11 C 0.000000 12 H 1.081174 0.000000 13 C 4.172487 4.873836 0.000000 14 H 5.250098 5.933844 1.091966 0.000000 15 H 1.080831 1.803254 4.816907 5.873276 0.000000 16 H 2.746904 2.149317 4.591641 5.513093 3.775258 17 S 4.223170 4.820516 2.754121 3.413858 4.861795 18 O 3.417023 4.231296 2.935860 3.790502 3.790619 19 O 5.598675 6.210839 3.150082 3.363684 6.218130 16 17 18 19 16 H 0.000000 17 S 4.410757 0.000000 18 O 4.514944 1.471479 0.000000 19 O 5.622543 1.429679 2.614477 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205082 0.821844 1.131511 2 6 0 -1.051839 0.913784 0.359708 3 6 0 -1.560066 -0.376481 -0.179711 4 6 0 -0.679726 -1.554046 0.052822 5 6 0 0.121455 -1.598710 1.186002 6 1 0 0.622660 1.762446 1.495834 7 1 0 -0.884560 -2.453355 -0.530917 8 1 0 0.515201 -2.539097 1.558579 9 6 0 -1.676413 2.086602 0.176012 10 1 0 -1.314996 3.021476 0.576317 11 6 0 -2.730961 -0.514067 -0.816360 12 1 0 -3.417892 0.303403 -0.986088 13 6 0 0.571783 -0.375774 1.729697 14 1 0 1.305768 -0.387723 2.538098 15 1 0 -3.087498 -1.455004 -1.210968 16 1 0 -2.597518 2.194052 -0.376174 17 16 0 1.398098 0.372095 -0.788850 18 8 0 0.652379 -0.838323 -1.168376 19 8 0 2.759294 0.485996 -0.366768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589304 0.9421943 0.8589734 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 347.7628856700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Extra\3_Endo_TS_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062044711E-02 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.349655 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.900564 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008061 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.877158 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.353768 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828596 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854865 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827419 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.400772 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.838676 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327602 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839669 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 3.996877 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853437 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841807 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838102 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810146 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624147 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628679 Mulliken charges: 1 1 C -0.349655 2 C 0.099436 3 C -0.008061 4 C 0.122842 5 C -0.353768 6 H 0.171404 7 H 0.145135 8 H 0.172581 9 C -0.400772 10 H 0.161324 11 C -0.327602 12 H 0.160331 13 C 0.003123 14 H 0.146563 15 H 0.158193 16 H 0.161898 17 S 1.189854 18 O -0.624147 19 O -0.628679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178251 2 C 0.099436 3 C -0.008061 4 C 0.267977 5 C -0.181187 9 C -0.077550 11 C -0.009078 13 C 0.149685 17 S 1.189854 18 O -0.624147 19 O -0.628679 APT charges: 1 1 C -0.612337 2 C 0.219159 3 C -0.023497 4 C 0.339026 5 C -0.744474 6 H 0.185960 7 H 0.145210 8 H 0.217042 9 C -0.519296 10 H 0.218237 11 C -0.397959 12 H 0.166716 13 C 0.309467 14 H 0.163261 15 H 0.215834 16 H 0.170385 17 S 1.275769 18 O -0.566518 19 O -0.762012 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.426377 2 C 0.219159 3 C -0.023497 4 C 0.484236 5 C -0.527432 9 C -0.130675 11 C -0.015410 13 C 0.472728 17 S 1.275769 18 O -0.566518 19 O -0.762012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4724 Y= 0.3398 Z= 0.0819 Tot= 2.4969 N-N= 3.477628856700D+02 E-N=-6.237534165765D+02 KE=-3.449012974099D+01 Exact polarizability: 120.745 11.407 119.325 18.432 3.484 76.841 Approx polarizability: 95.254 15.569 98.086 20.923 3.371 65.968 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 --- -453.4670 -1.3201 -0.9417 -0.2175 0.2953 0.4686 Low frequencies --- 1.3251 57.3967 91.8914 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2438929 41.3832704 34.4244037 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 -- -453.4670 57.3967 91.8914 Red. masses -- 9.1982 3.7856 7.4140 Frc consts -- 1.1144 0.0073 0.0369 IR Inten -- 35.5243 0.1064 6.8368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.01 0.32 0.04 0.04 -0.03 0.03 -0.11 0.11 2 6 -0.01 -0.02 0.02 -0.02 0.01 0.06 0.10 -0.02 0.01 3 6 -0.01 -0.03 0.04 0.04 0.03 -0.04 0.04 0.01 -0.01 4 6 -0.35 -0.17 0.37 -0.02 0.01 0.08 -0.03 -0.05 0.01 5 6 -0.07 -0.05 -0.04 -0.02 0.04 0.08 -0.10 -0.11 0.06 6 1 -0.11 0.04 0.14 0.07 0.05 -0.09 0.06 -0.15 0.15 7 1 -0.28 -0.10 0.24 -0.05 -0.03 0.14 -0.07 -0.03 0.00 8 1 0.24 0.03 -0.12 -0.06 0.05 0.14 -0.18 -0.14 0.07 9 6 0.01 -0.01 -0.02 -0.14 -0.02 0.25 0.25 0.04 -0.13 10 1 -0.01 -0.01 0.01 -0.18 -0.04 0.32 0.32 0.02 -0.13 11 6 0.00 0.02 -0.02 0.16 0.07 -0.27 0.06 0.09 -0.06 12 1 0.08 0.05 -0.14 0.22 0.09 -0.40 0.11 0.13 -0.07 13 6 0.00 0.08 0.01 0.03 0.06 0.01 -0.06 -0.15 0.10 14 1 0.19 -0.05 -0.16 0.06 0.08 -0.02 -0.10 -0.20 0.13 15 1 -0.04 0.02 0.03 0.21 0.08 -0.34 0.01 0.12 -0.08 16 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 0.33 0.12 -0.24 17 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 -0.11 -0.01 0.00 18 8 0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 -0.16 0.13 19 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.7892 175.8322 222.9967 Red. masses -- 6.3133 10.7377 5.6726 Frc consts -- 0.0791 0.1956 0.1662 IR Inten -- 4.2275 6.3241 16.4909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 2 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 3 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 4 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 5 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 6 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 7 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 8 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 9 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 10 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 11 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 12 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 13 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 14 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 15 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 16 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 19 8 -0.09 -0.22 -0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7417 307.3475 329.2964 Red. masses -- 4.4656 12.7320 2.6948 Frc consts -- 0.1803 0.7086 0.1722 IR Inten -- 0.1909 57.4681 7.5268 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 2 6 0.10 0.00 -0.07 0.00 0.00 -0.01 -0.06 0.04 -0.01 3 6 0.10 0.00 -0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 4 6 0.07 -0.01 -0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 5 6 -0.19 -0.01 0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 6 1 0.15 -0.04 -0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 7 1 0.18 0.00 -0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 8 1 -0.36 -0.02 0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 9 6 0.06 0.00 0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 10 1 0.06 -0.05 0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 11 6 0.04 -0.10 0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 12 1 -0.02 -0.15 0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 13 6 -0.19 -0.01 0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 14 1 -0.37 -0.01 0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 15 1 0.05 -0.15 0.18 -0.20 0.23 0.03 0.22 -0.37 0.03 16 1 0.03 0.05 0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 17 16 -0.01 0.08 -0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 18 8 0.03 0.05 -0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 19 8 -0.05 -0.06 0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 10 11 12 A A A Frequencies -- 340.1245 402.0463 429.1176 Red. masses -- 11.7604 2.5724 3.0365 Frc consts -- 0.8016 0.2450 0.3294 IR Inten -- 81.9740 0.1835 7.8619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.06 0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 2 6 -0.15 -0.03 0.21 -0.03 -0.12 -0.08 -0.11 -0.04 0.19 3 6 -0.16 0.00 0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 4 6 0.01 0.08 -0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 5 6 -0.02 -0.07 0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 6 1 -0.12 -0.09 0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 7 1 0.02 0.11 -0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 8 1 -0.04 -0.10 -0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 9 6 0.03 0.03 -0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 10 1 0.13 0.04 -0.19 0.35 -0.13 0.16 0.27 0.08 -0.50 11 6 -0.02 -0.05 -0.10 -0.10 0.09 -0.04 0.00 0.02 -0.05 12 1 -0.12 -0.13 -0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 13 6 0.03 -0.09 -0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 14 1 0.17 -0.11 -0.13 -0.25 0.17 0.25 -0.12 0.02 0.12 15 1 0.19 -0.04 -0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 16 1 0.09 0.06 -0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 17 16 0.19 0.09 -0.37 0.01 0.01 -0.02 0.00 0.00 0.01 18 8 -0.13 0.00 0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9105 492.4383 550.1919 Red. masses -- 2.7985 3.6325 3.5547 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3070 3.6319 2.4755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 2 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 3 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 4 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 5 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 6 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 7 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 8 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 9 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 10 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 11 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 12 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 13 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 14 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 15 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 16 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 18 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 599.2454 604.6239 721.5806 Red. masses -- 1.1494 1.4050 3.4745 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5002 4.0211 4.1183 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.06 0.02 0.06 0.00 0.03 -0.05 -0.06 2 6 -0.02 0.00 0.04 -0.02 -0.02 0.08 -0.18 -0.03 0.26 3 6 0.01 0.01 0.00 -0.02 -0.04 0.09 0.16 0.05 -0.26 4 6 -0.04 -0.02 0.03 0.01 -0.03 -0.06 -0.05 -0.05 0.01 5 6 0.03 0.00 -0.02 -0.05 0.03 -0.03 0.03 0.04 -0.05 6 1 0.12 0.00 -0.14 0.08 0.06 -0.08 0.23 -0.03 -0.33 7 1 -0.08 -0.03 0.06 0.10 0.02 -0.16 -0.25 -0.17 0.26 8 1 0.11 0.02 -0.07 -0.03 0.05 0.01 0.06 0.04 -0.08 9 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.03 -0.03 10 1 -0.30 -0.08 0.45 -0.12 -0.06 0.24 0.21 0.10 -0.39 11 6 0.01 0.00 0.00 0.03 -0.01 0.00 0.01 -0.01 0.04 12 1 -0.16 -0.08 0.30 0.32 0.12 -0.54 0.07 0.03 -0.03 13 6 -0.04 0.01 0.02 -0.04 0.03 -0.04 0.00 0.00 0.07 14 1 -0.09 0.02 0.07 -0.01 -0.02 -0.06 -0.04 0.00 0.10 15 1 0.18 0.06 -0.30 -0.22 -0.11 0.47 -0.21 -0.08 0.41 16 1 0.31 0.08 -0.51 0.22 0.04 -0.30 -0.04 0.01 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7352 824.2759 840.9452 Red. masses -- 1.3366 5.2220 3.0406 Frc consts -- 0.4837 2.0904 1.2669 IR Inten -- 115.6976 0.1223 1.2002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 2 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 3 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 4 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 5 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 6 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 7 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 8 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 9 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 10 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 11 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 12 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 13 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 14 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 15 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 16 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 17 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 19 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5661 920.2042 945.9392 Red. masses -- 2.6211 1.4090 1.5571 Frc consts -- 1.1516 0.7030 0.8209 IR Inten -- 4.6648 4.4342 7.6747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 -0.03 -0.04 -0.03 2 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 0.01 3 6 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 0.04 -0.01 4 6 0.01 0.04 0.01 -0.03 0.00 0.02 -0.01 -0.14 -0.02 5 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 0.02 0.02 0.01 6 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 -0.16 -0.01 0.05 7 1 0.04 0.12 -0.12 0.25 0.07 -0.19 0.28 -0.07 -0.20 8 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 0.05 0.09 0.17 9 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.02 0.01 0.02 10 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 -0.10 0.08 -0.06 11 6 0.01 0.02 0.01 0.02 -0.02 0.00 -0.04 0.13 0.01 12 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 -0.44 -0.33 -0.29 13 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 0.02 0.02 0.03 14 1 -0.34 0.07 0.31 -0.27 0.01 0.27 0.03 0.10 0.02 15 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 0.48 -0.20 0.21 16 1 0.02 0.04 -0.02 0.04 0.00 -0.08 0.02 -0.15 -0.02 17 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.11 0.18 0.10 0.02 0.04 0.01 -0.01 -0.01 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0951 981.7997 988.0851 Red. masses -- 1.5577 1.6255 1.5651 Frc consts -- 0.8285 0.9232 0.9003 IR Inten -- 3.4860 13.3478 44.1835 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 2 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 4 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 5 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 6 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 7 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 8 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 9 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 10 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 11 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 12 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 13 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 14 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 15 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 16 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 17 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 18 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0052 1039.1567 1137.3049 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1548 115.9391 13.2735 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 -0.07 0.00 2 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 3 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 4 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 6 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 7 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 8 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 9 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 10 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 11 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 12 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 13 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 14 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 15 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 16 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7204 1160.5770 1182.5698 Red. masses -- 1.4846 11.1965 1.0784 Frc consts -- 1.1502 8.8855 0.8885 IR Inten -- 40.8487 200.9993 2.6798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 2 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 3 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 4 6 -0.01 -0.07 -0.05 -0.09 0.00 0.05 -0.02 -0.01 -0.02 5 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 6 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 7 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 8 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 9 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 10 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 11 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 12 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 13 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 14 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 15 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 16 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 17 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5161 1305.5609 1328.9158 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2954 IR Inten -- 0.3008 15.3323 17.5484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.07 0.01 -0.05 0.02 0.04 0.00 2 6 0.08 0.04 0.05 0.02 0.04 0.02 -0.07 -0.01 -0.04 3 6 -0.03 0.12 0.02 0.01 0.06 0.01 -0.04 0.07 -0.01 4 6 -0.01 -0.03 -0.02 0.05 -0.08 0.03 -0.01 -0.02 -0.03 5 6 0.00 -0.02 -0.01 0.02 0.04 0.04 0.00 -0.04 0.01 6 1 -0.47 0.33 -0.39 0.11 -0.12 0.10 0.12 -0.05 0.10 7 1 0.43 -0.35 0.32 -0.11 0.07 -0.12 0.10 -0.11 0.07 8 1 0.02 -0.01 0.02 -0.21 -0.21 -0.32 0.03 -0.01 0.03 9 6 -0.02 -0.03 -0.02 -0.01 0.00 -0.01 0.00 0.03 0.00 10 1 0.11 -0.09 0.05 0.33 -0.20 0.17 0.32 -0.18 0.17 11 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.02 12 1 0.07 0.06 0.05 -0.18 -0.19 -0.13 0.33 0.35 0.25 13 6 -0.01 -0.02 0.00 0.01 0.05 0.00 0.02 0.01 0.03 14 1 -0.01 -0.05 0.00 -0.02 -0.43 0.02 0.03 0.01 0.03 15 1 -0.14 0.05 -0.05 -0.32 0.18 -0.13 0.36 -0.22 0.14 16 1 0.00 0.10 0.02 0.00 -0.34 -0.06 -0.02 -0.50 -0.10 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2648 1371.2663 1435.2477 Red. masses -- 1.3859 2.4109 4.2103 Frc consts -- 1.4755 2.6710 5.1100 IR Inten -- 5.1491 31.9764 6.5412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 2 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 3 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 4 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 5 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 6 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 7 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 8 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 9 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 10 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 11 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 12 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 13 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 14 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 15 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 16 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9847 1604.9180 1763.8548 Red. masses -- 10.2215 8.7246 9.9427 Frc consts -- 13.5499 13.2404 18.2255 IR Inten -- 258.6390 48.8214 7.7388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.29 -0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 2 6 0.00 -0.04 -0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 3 6 0.03 -0.01 0.00 0.01 0.04 0.01 -0.26 -0.10 -0.16 4 6 -0.28 -0.02 -0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 5 6 0.29 0.28 0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 6 1 0.02 0.20 -0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 7 1 -0.12 -0.01 -0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 8 1 0.10 -0.01 -0.01 0.09 0.28 0.18 0.00 -0.01 0.01 9 6 0.02 0.01 0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 10 1 -0.02 0.03 -0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 11 6 0.03 0.00 0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 12 1 -0.02 -0.04 -0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 13 6 -0.04 -0.52 -0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 14 1 0.06 -0.09 -0.05 0.12 0.30 0.09 0.00 0.01 0.03 15 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.07 0.09 0.05 16 1 0.01 -0.05 0.02 0.05 0.03 0.03 0.22 -0.01 0.13 17 16 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.08 0.08 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2086 2723.4203 2729.5744 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0622 4.7830 4.8046 IR Inten -- 7.0022 37.1193 41.5664 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 2 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 7 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 8 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 9 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 10 1 -0.08 -0.09 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 11 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 12 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 13 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 15 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 16 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1466 2739.2832 2750.0892 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.6009 34.8379 135.0781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 7 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 8 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 9 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 10 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 13 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 14 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 15 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2506 2780.3003 2790.1365 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4948 217.5204 151.8326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 7 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 8 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 9 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 10 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 11 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 12 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 13 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 15 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 16 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.679181915.466052101.04434 X 0.99861 -0.02360 0.04717 Y 0.02258 0.99950 0.02198 Z -0.04767 -0.02089 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55893 0.94219 0.85897 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.3 (Joules/Mol) 82.43267 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.21 209.76 252.98 320.84 (Kelvin) 376.59 442.20 473.78 489.36 578.45 617.40 654.51 708.51 791.60 862.18 869.92 1038.19 1127.62 1185.95 1209.93 1242.48 1323.97 1360.99 1366.97 1412.59 1421.63 1476.19 1495.11 1636.33 1649.87 1669.81 1701.45 1790.58 1878.41 1912.01 1934.09 1972.94 2065.00 2158.14 2309.12 2537.79 2544.05 3918.39 3927.24 3936.70 3941.21 3956.76 3984.33 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103195D-43 -43.986341 -101.282293 Total V=0 0.273622D+17 16.437151 37.847939 Vib (Bot) 0.156009D-57 -57.806850 -133.105192 Vib (Bot) 1 0.359888D+01 0.556168 1.280624 Vib (Bot) 2 0.223674D+01 0.349615 0.805018 Vib (Bot) 3 0.139250D+01 0.143797 0.331104 Vib (Bot) 4 0.114391D+01 0.058392 0.134454 Vib (Bot) 5 0.885905D+00 -0.052613 -0.121145 Vib (Bot) 6 0.741437D+00 -0.129926 -0.299165 Vib (Bot) 7 0.616185D+00 -0.210289 -0.484207 Vib (Bot) 8 0.567656D+00 -0.245915 -0.566240 Vib (Bot) 9 0.545890D+00 -0.262895 -0.605338 Vib (Bot) 10 0.442658D+00 -0.353932 -0.814958 Vib (Bot) 11 0.406319D+00 -0.391133 -0.900617 Vib (Bot) 12 0.375463D+00 -0.425433 -0.979595 Vib (Bot) 13 0.335987D+00 -0.473678 -1.090683 Vib (Bot) 14 0.285180D+00 -0.544881 -1.254635 Vib (Bot) 15 0.249373D+00 -0.603151 -1.388805 Vib (Bot) 16 0.245788D+00 -0.609440 -1.403287 Vib (V=0) 0.413658D+03 2.616641 6.025040 Vib (V=0) 1 0.413345D+01 0.616313 1.419113 Vib (V=0) 2 0.279194D+01 0.445906 1.026737 Vib (V=0) 3 0.197955D+01 0.296567 0.682870 Vib (V=0) 4 0.174841D+01 0.242644 0.558708 Vib (V=0) 5 0.151726D+01 0.181061 0.416909 Vib (V=0) 6 0.139428D+01 0.144349 0.332375 Vib (V=0) 7 0.129353D+01 0.111775 0.257372 Vib (V=0) 8 0.125646D+01 0.099149 0.228299 Vib (V=0) 9 0.124027D+01 0.093515 0.215327 Vib (V=0) 10 0.116779D+01 0.067366 0.155115 Vib (V=0) 11 0.114428D+01 0.058532 0.134775 Vib (V=0) 12 0.112528D+01 0.051260 0.118030 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772672D+06 5.887995 13.557610 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003964 0.000008036 0.000000934 2 6 -0.000002432 -0.000000106 -0.000005003 3 6 0.000005396 -0.000000827 0.000006697 4 6 -0.000010662 -0.000002071 -0.000000755 5 6 -0.000000409 0.000002637 0.000000422 6 1 -0.000000864 0.000001511 0.000001386 7 1 0.000000643 0.000002644 -0.000000423 8 1 0.000001972 -0.000000242 -0.000001195 9 6 0.000000320 -0.000000054 -0.000000055 10 1 0.000000079 0.000000133 -0.000000056 11 6 0.000000482 0.000000444 -0.000002067 12 1 -0.000000023 -0.000000012 -0.000000222 13 6 0.000000900 -0.000011425 0.000006298 14 1 0.000000838 -0.000000640 -0.000000225 15 1 -0.000000045 -0.000000003 -0.000000011 16 1 -0.000000138 0.000000072 -0.000000045 17 16 -0.000002202 0.000009386 -0.000012397 18 8 0.000004210 -0.000009905 0.000001463 19 8 -0.000002031 0.000000423 0.000005253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012397 RMS 0.000003983 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013356 RMS 0.000003392 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 --- -0.06422 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06074 0.07775 0.07988 0.08516 0.08589 Eigenvalues --- 0.09250 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18470 0.22903 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28710 0.36839 0.37731 0.39064 0.45016 Eigenvalues --- 0.49934 0.53989 0.61817 0.75673 0.76880 Eigenvalues --- 0.83742 Eigenvectors required to have negative eigenvalues: R10 R18 D5 D3 D6 1 -0.77736 0.21980 0.18902 -0.18259 0.16066 R12 R3 D28 R8 D17 1 -0.15878 0.15192 -0.14973 0.14618 0.14247 Angle between quadratic step and forces= 65.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015092 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79269 0.00001 0.00000 0.00000 0.00000 2.79270 R2 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R3 2.62297 0.00001 0.00000 0.00003 0.00003 2.62300 R4 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81185 R5 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R6 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R7 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R8 2.62392 0.00000 0.00000 0.00001 0.00001 2.62393 R9 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R10 3.67312 0.00000 0.00000 -0.00007 -0.00007 3.67305 R11 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R12 2.66845 0.00000 0.00000 -0.00002 -0.00002 2.66843 R13 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R18 2.78069 0.00000 0.00000 0.00004 0.00004 2.78073 R19 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 A1 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A2 2.09838 0.00000 0.00000 -0.00001 -0.00001 2.09838 A3 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09269 A4 2.01073 0.00000 0.00000 -0.00001 -0.00001 2.01072 A5 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A6 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A7 2.01235 0.00000 0.00000 0.00002 0.00002 2.01237 A8 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A9 2.10578 0.00000 0.00000 -0.00001 -0.00001 2.10577 A10 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 A11 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A12 1.58667 -0.00001 0.00000 0.00005 0.00005 1.58672 A13 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A14 1.70030 0.00001 0.00000 -0.00005 -0.00005 1.70025 A15 1.66693 0.00000 0.00000 -0.00003 -0.00003 1.66690 A16 2.11450 0.00000 0.00000 -0.00001 -0.00001 2.11449 A17 2.06052 0.00001 0.00000 0.00000 0.00000 2.06052 A18 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A19 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A20 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A21 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A26 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A27 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A28 2.24489 0.00000 0.00000 -0.00002 -0.00002 2.24486 A29 2.08078 0.00000 0.00000 -0.00001 -0.00001 2.08077 D1 3.09144 0.00000 0.00000 -0.00004 -0.00004 3.09140 D2 -0.05512 0.00000 0.00000 -0.00003 -0.00003 -0.05515 D3 -0.41267 0.00000 0.00000 -0.00008 -0.00008 -0.41275 D4 2.72396 0.00000 0.00000 -0.00007 -0.00007 2.72388 D5 0.46923 0.00000 0.00000 0.00001 0.00001 0.46924 D6 -2.80838 0.00000 0.00000 -0.00001 -0.00001 -2.80839 D7 -3.04723 0.00000 0.00000 -0.00004 -0.00004 -3.04726 D8 -0.04165 0.00000 0.00000 -0.00006 -0.00006 -0.04170 D9 -0.07321 0.00000 0.00000 0.00012 0.00012 -0.07309 D10 3.05040 0.00000 0.00000 0.00021 0.00021 3.05061 D11 3.07345 0.00000 0.00000 0.00012 0.00012 3.07357 D12 -0.08612 0.00000 0.00000 0.00020 0.00020 -0.08592 D13 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D14 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D15 3.12881 0.00000 0.00000 0.00001 0.00001 3.12882 D16 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D17 0.53480 0.00000 0.00000 -0.00010 -0.00010 0.53469 D18 -2.88142 0.00000 0.00000 -0.00007 -0.00007 -2.88149 D19 -1.19425 -0.00001 0.00000 -0.00007 -0.00007 -1.19433 D20 -2.58948 0.00000 0.00000 -0.00019 -0.00019 -2.58967 D21 0.27749 0.00000 0.00000 -0.00015 -0.00015 0.27734 D22 1.96466 -0.00001 0.00000 -0.00015 -0.00015 1.96450 D23 -0.01137 0.00000 0.00000 -0.00004 -0.00004 -0.01140 D24 3.13333 0.00000 0.00000 -0.00003 -0.00003 3.13331 D25 3.11133 0.00000 0.00000 0.00005 0.00005 3.11138 D26 -0.02715 0.00000 0.00000 0.00006 0.00006 -0.02709 D27 2.78769 0.00000 0.00000 0.00009 0.00009 2.78777 D28 -0.51193 0.00000 0.00000 0.00003 0.00003 -0.51189 D29 -0.06803 0.00000 0.00000 0.00005 0.00005 -0.06798 D30 2.91554 0.00000 0.00000 -0.00001 -0.00001 2.91553 D31 -1.83212 0.00000 0.00000 0.00012 0.00012 -1.83201 D32 1.15145 0.00000 0.00000 0.00006 0.00006 1.15151 D33 1.19721 -0.00001 0.00000 -0.00037 -0.00037 1.19683 D34 -0.89775 -0.00001 0.00000 -0.00038 -0.00038 -0.89814 D35 -3.03611 -0.00001 0.00000 -0.00037 -0.00037 -3.03648 D36 0.00404 0.00000 0.00000 0.00002 0.00002 0.00406 D37 -3.00299 0.00000 0.00000 0.00004 0.00004 -3.00296 D38 2.98923 0.00000 0.00000 -0.00004 -0.00004 2.98920 D39 -0.01780 0.00000 0.00000 -0.00002 -0.00002 -0.01782 D40 1.85571 -0.00001 0.00000 0.00016 0.00016 1.85587 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-5.693045D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4778 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,13) 1.388 -DE/DX = 0.0 ! ! R4 R(2,3) 1.488 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3414 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4885 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3399 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3885 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0915 -DE/DX = 0.0 ! ! R10 R(4,18) 1.9437 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0854 -DE/DX = 0.0 ! ! R12 R(5,13) 1.4121 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0793 -DE/DX = 0.0 ! ! R14 R(9,16) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0808 -DE/DX = 0.0 ! ! R17 R(13,14) 1.092 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.4877 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.2286 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.9025 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.2065 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4617 -DE/DX = 0.0 ! ! A6 A(3,2,9) 123.3312 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2993 -DE/DX = 0.0 ! ! A8 A(2,3,11) 124.0406 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.6521 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.616 -DE/DX = 0.0 ! ! A11 A(3,4,7) 117.2096 -DE/DX = 0.0 ! ! A12 A(3,4,18) 90.9095 -DE/DX = 0.0 ! ! A13 A(5,4,7) 121.2127 -DE/DX = 0.0 ! ! A14 A(5,4,18) 97.4201 -DE/DX = 0.0 ! ! A15 A(7,4,18) 95.5082 -DE/DX = 0.0 ! ! A16 A(4,5,8) 121.1518 -DE/DX = 0.0 ! ! A17 A(4,5,13) 118.0591 -DE/DX = 0.0 ! ! A18 A(8,5,13) 120.1636 -DE/DX = 0.0 ! ! A19 A(2,9,10) 123.4101 -DE/DX = 0.0 ! ! A20 A(2,9,16) 123.6747 -DE/DX = 0.0 ! ! A21 A(10,9,16) 112.9114 -DE/DX = 0.0 ! ! A22 A(3,11,12) 123.5169 -DE/DX = 0.0 ! ! A23 A(3,11,15) 123.4457 -DE/DX = 0.0 ! ! A24 A(12,11,15) 113.0373 -DE/DX = 0.0 ! ! A25 A(1,13,5) 119.8061 -DE/DX = 0.0 ! ! A26 A(1,13,14) 120.4027 -DE/DX = 0.0 ! ! A27 A(5,13,14) 119.3359 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6226 -DE/DX = 0.0 ! ! A29 A(4,18,17) 119.2199 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.1264 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -3.1582 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -23.644 -DE/DX = 0.0 ! ! D4 D(13,1,2,9) 156.0713 -DE/DX = 0.0 ! ! D5 D(2,1,13,5) 26.8848 -DE/DX = 0.0 ! ! D6 D(2,1,13,14) -160.9083 -DE/DX = 0.0 ! ! D7 D(6,1,13,5) -174.5931 -DE/DX = 0.0 ! ! D8 D(6,1,13,14) -2.3862 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -4.1948 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 174.7752 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 176.0958 -DE/DX = 0.0 ! ! D12 D(9,2,3,11) -4.9342 -DE/DX = 0.0 ! ! D13 D(1,2,9,10) -0.424 -DE/DX = 0.0 ! ! D14 D(1,2,9,16) -179.6629 -DE/DX = 0.0 ! ! D15 D(3,2,9,10) 179.2677 -DE/DX = 0.0 ! ! D16 D(3,2,9,16) 0.0288 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 30.6416 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) -165.0932 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) -68.4257 -DE/DX = 0.0 ! ! D20 D(11,3,4,5) -148.3663 -DE/DX = 0.0 ! ! D21 D(11,3,4,7) 15.8989 -DE/DX = 0.0 ! ! D22 D(11,3,4,18) 112.5665 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) -0.6513 -DE/DX = 0.0 ! ! D24 D(2,3,11,15) 179.5268 -DE/DX = 0.0 ! ! D25 D(4,3,11,12) 178.2662 -DE/DX = 0.0 ! ! D26 D(4,3,11,15) -1.5557 -DE/DX = 0.0 ! ! D27 D(3,4,5,8) 159.7228 -DE/DX = 0.0 ! ! D28 D(3,4,5,13) -29.3312 -DE/DX = 0.0 ! ! D29 D(7,4,5,8) -3.898 -DE/DX = 0.0 ! ! D30 D(7,4,5,13) 167.0481 -DE/DX = 0.0 ! ! D31 D(18,4,5,8) -104.973 -DE/DX = 0.0 ! ! D32 D(18,4,5,13) 65.973 -DE/DX = 0.0 ! ! D33 D(3,4,18,17) 68.5949 -DE/DX = 0.0 ! ! D34 D(5,4,18,17) -51.4374 -DE/DX = 0.0 ! ! D35 D(7,4,18,17) -173.9562 -DE/DX = 0.0 ! ! D36 D(4,5,13,1) 0.2314 -DE/DX = 0.0 ! ! D37 D(4,5,13,14) -172.0589 -DE/DX = 0.0 ! ! D38 D(8,5,13,1) 171.2703 -DE/DX = 0.0 ! ! D39 D(8,5,13,14) -1.02 -DE/DX = 0.0 ! ! 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0,0.00001066,0.00000207,0.00000075,0.00000041,-0.00000264,-0.00000042, 0.00000086,-0.00000151,-0.00000139,-0.00000064,-0.00000264,0.00000042, -0.00000197,0.00000024,0.00000119,-0.00000032,0.00000005,0.00000006,-0 .00000008,-0.00000013,0.00000006,-0.00000048,-0.00000044,0.00000207,0. 00000002,0.00000001,0.00000022,-0.00000090,0.00001142,-0.00000630,-0.0 0000084,0.00000064,0.00000023,0.00000005,0.,0.00000001,0.00000014,-0.0 0000007,0.00000004,0.00000220,-0.00000939,0.00001240,-0.00000421,0.000 00990,-0.00000146,0.00000203,-0.00000042,-0.00000525|||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:46:47 2018.