Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3304. 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 02-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts exo pm6 opt to ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.1219 -0.5079 0. C -3.26789 -0.98805 0.5464 C -4.28747 -0.09545 1.08251 C -4.04476 1.32968 0.99415 C -2.81762 1.78742 0.36936 C -1.88746 0.91289 -0.09385 H -6.11986 -0.0824 2.24025 H -1.35137 -1.17745 -0.38245 H -3.4542 -2.0583 0.62073 C -5.49546 -0.59644 1.52066 C -5.03933 2.2346 1.33508 H -2.66381 2.86459 0.29707 H -0.95719 1.25153 -0.54324 H -4.96254 3.285 1.07257 S -6.88859 0.3969 -0.15422 O -8.15782 -0.06534 0.31197 O -6.32433 1.74908 -0.03517 H -5.80278 2.02358 2.07753 H -5.71888 -1.65294 1.48127 Add virtual bond connecting atoms O17 and C11 Dist= 3.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3573 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4431 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4483 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3792 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4511 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3872 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3581 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.9402 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.429 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.47 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7721 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.3823 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8455 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4747 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3068 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.2069 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5808 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4753 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5726 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.5783 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.4471 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4211 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5267 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.348 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.1207 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0352 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.2009 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.7636 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9473 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.6451 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6683 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.4082 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 97.9342 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.0565 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 96.7891 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.7815 calculate D2E/DX2 analytically ! ! A27 A(17,11,18) 88.2006 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 127.7389 calculate D2E/DX2 analytically ! ! A29 A(11,17,15) 122.7917 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3328 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9421 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.7568 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0317 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1134 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7221 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9732 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1914 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9113 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.0254 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.6865 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.1993 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.6523 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1566 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.3817 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.8774 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 156.4675 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 0.0817 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -30.6976 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 172.9166 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8709 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9036 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.3775 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 7.397 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.2681 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -63.2684 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 29.7627 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.079 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 108.0787 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -158.8903 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.5074 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.6632 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2962 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.5333 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 59.7446 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) -177.1299 calculate D2E/DX2 analytically ! ! D37 D(18,11,17,15) -63.3917 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,11) 99.2898 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.121896 -0.507901 0.000000 2 6 0 -3.267891 -0.988049 0.546396 3 6 0 -4.287472 -0.095447 1.082512 4 6 0 -4.044762 1.329680 0.994149 5 6 0 -2.817616 1.787417 0.369363 6 6 0 -1.887456 0.912887 -0.093848 7 1 0 -6.119861 -0.082405 2.240253 8 1 0 -1.351367 -1.177452 -0.382449 9 1 0 -3.454196 -2.058299 0.620728 10 6 0 -5.495464 -0.596438 1.520658 11 6 0 -5.039331 2.234599 1.335077 12 1 0 -2.663813 2.864586 0.297073 13 1 0 -0.957191 1.251533 -0.543240 14 1 0 -4.962543 3.284998 1.072569 15 16 0 -6.888589 0.396900 -0.154220 16 8 0 -8.157819 -0.065344 0.311971 17 8 0 -6.324333 1.749084 -0.035168 18 1 0 -5.802778 2.023575 2.077532 19 1 0 -5.718878 -1.652939 1.481266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357349 0.000000 3 C 2.455946 1.457293 0.000000 4 C 2.839445 2.485132 1.448345 0.000000 5 C 2.426714 2.817321 2.492837 1.451126 0.000000 6 C 1.443055 2.434968 2.856683 2.451820 1.358148 7 H 4.602554 3.438470 2.167529 2.802284 4.230991 8 H 1.090083 2.138151 3.455077 3.928754 3.391984 9 H 2.136366 1.088885 2.181830 3.459279 3.906143 10 C 3.701513 2.462646 1.379206 2.468133 3.765517 11 C 4.220801 3.761047 2.461340 1.387183 2.463451 12 H 3.428643 3.907668 3.466263 2.179191 1.090493 13 H 2.178820 3.397406 3.943120 3.450039 2.140373 14 H 4.858576 4.626838 3.447206 2.161421 2.708867 15 S 4.854257 3.939340 2.921938 3.205648 4.333647 16 O 6.060161 4.981740 3.946419 4.396441 5.652768 17 O 4.770293 4.143905 2.966531 2.536107 3.530181 18 H 4.926804 4.223732 2.788633 2.178492 3.447434 19 H 4.055064 2.706178 2.152605 3.454846 4.635698 6 7 8 9 10 6 C 0.000000 7 H 4.934763 0.000000 8 H 2.177200 5.551237 0.000000 9 H 3.434129 3.692261 2.490812 0.000000 10 C 4.231124 1.082552 4.597057 2.667150 0.000000 11 C 3.704466 2.712083 5.309714 4.631622 2.873546 12 H 2.136511 4.940139 4.303758 4.996424 4.636172 13 H 1.087211 6.015013 2.466008 4.306372 5.317010 14 H 4.055071 3.747302 5.922088 5.570466 3.943391 15 S 5.028043 2.560113 5.761206 4.292272 2.394313 16 O 6.359173 2.805679 6.931579 5.117741 2.971720 17 O 4.515368 2.928088 5.780623 4.812905 2.934125 18 H 4.612837 2.135924 6.009421 4.929484 2.696112 19 H 4.872806 1.789812 4.772282 2.456344 1.080583 11 12 13 14 15 11 C 0.000000 12 H 2.667850 0.000000 13 H 4.599822 2.494118 0.000000 14 H 1.085424 2.462174 4.773747 0.000000 15 S 3.002482 4.913438 6.005266 3.681817 0.000000 16 O 4.007674 6.226461 7.369844 4.691811 1.428968 17 O 1.940239 3.841111 5.414047 2.332506 1.470020 18 H 1.085644 3.705460 5.562752 1.818553 2.967452 19 H 3.949191 5.580660 5.933654 5.012215 2.871390 16 17 18 19 16 O 0.000000 17 O 2.602753 0.000000 18 H 3.609294 2.193369 0.000000 19 H 3.136262 3.773580 3.725497 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.774429 -1.061701 -0.467460 2 6 0 1.628434 -1.541849 0.078936 3 6 0 0.608853 -0.649247 0.615052 4 6 0 0.851563 0.775880 0.526689 5 6 0 2.078709 1.233617 -0.098097 6 6 0 3.008869 0.359087 -0.561308 7 1 0 -1.223536 -0.636205 1.772793 8 1 0 3.544958 -1.731252 -0.849909 9 1 0 1.442129 -2.612099 0.153268 10 6 0 -0.599139 -1.150238 1.053198 11 6 0 -0.143006 1.680799 0.867617 12 1 0 2.232512 2.310786 -0.170387 13 1 0 3.939134 0.697733 -1.010700 14 1 0 -0.066218 2.731198 0.605109 15 16 0 -1.992264 -0.156900 -0.621680 16 8 0 -3.261494 -0.619144 -0.155489 17 8 0 -1.428008 1.195284 -0.502628 18 1 0 -0.906453 1.469775 1.610072 19 1 0 -0.822553 -2.206739 1.013806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0478313 0.6898060 0.5912234 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7692710218 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) = -0.406674863200E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.54D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.83D-05 Max=1.00D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.90D-05 Max=3.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.42D-06 Max=9.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.64D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.83D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.95D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.08D-08 Max=3.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.82D-09 Max=5.58D-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 -- -1.16879 -1.10112 -1.07987 -1.01532 -0.98893 Alpha occ. eigenvalues -- -0.90305 -0.84819 -0.77563 -0.75430 -0.71739 Alpha occ. eigenvalues -- -0.63502 -0.61171 -0.59046 -0.57085 -0.54861 Alpha occ. eigenvalues -- -0.54095 -0.52839 -0.51688 -0.51319 -0.49671 Alpha occ. eigenvalues -- -0.47994 -0.45746 -0.45000 -0.43546 -0.43011 Alpha occ. eigenvalues -- -0.39770 -0.37524 -0.34632 -0.30754 Alpha virt. eigenvalues -- -0.03414 -0.02038 0.01925 0.03058 0.04204 Alpha virt. eigenvalues -- 0.08765 0.09872 0.14225 0.14339 0.16174 Alpha virt. eigenvalues -- 0.16937 0.17951 0.18525 0.19109 0.20244 Alpha virt. eigenvalues -- 0.20604 0.20657 0.21158 0.21525 0.22215 Alpha virt. eigenvalues -- 0.22446 0.22576 0.23926 0.26707 0.27693 Alpha virt. eigenvalues -- 0.28263 0.28857 0.31932 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.050865 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.265765 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.783413 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.186457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.056066 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.232576 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860309 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839811 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.563008 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.033782 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859894 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845864 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854457 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808621 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.626550 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.625332 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858327 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.825110 Mulliken charges: 1 1 C -0.050865 2 C -0.265765 3 C 0.216587 4 C -0.186457 5 C -0.056066 6 C -0.232576 7 H 0.176206 8 H 0.139691 9 H 0.160189 10 C -0.563008 11 C -0.033782 12 H 0.140106 13 H 0.154136 14 H 0.145543 15 S 1.191379 16 O -0.626550 17 O -0.625332 18 H 0.141673 19 H 0.174890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088826 2 C -0.105575 3 C 0.216587 4 C -0.186457 5 C 0.084040 6 C -0.078440 10 C -0.211912 11 C 0.253434 15 S 1.191379 16 O -0.626550 17 O -0.625332 APT charges: 1 1 C -0.050865 2 C -0.265765 3 C 0.216587 4 C -0.186457 5 C -0.056066 6 C -0.232576 7 H 0.176206 8 H 0.139691 9 H 0.160189 10 C -0.563008 11 C -0.033782 12 H 0.140106 13 H 0.154136 14 H 0.145543 15 S 1.191379 16 O -0.626550 17 O -0.625332 18 H 0.141673 19 H 0.174890 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.088826 2 C -0.105575 3 C 0.216587 4 C -0.186457 5 C 0.084040 6 C -0.078440 10 C -0.211912 11 C 0.253434 15 S 1.191379 16 O -0.626550 17 O -0.625332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4380 Y= 0.8139 Z= -0.5650 Tot= 2.6316 N-N= 3.377692710218D+02 E-N=-6.040650487806D+02 KE=-3.431134737889D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 136.001 15.407 107.485 -13.921 -2.038 40.004 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 0.000005439 0.000013837 0.000007650 2 6 -0.000010754 -0.000000694 0.000002618 3 6 0.000017291 -0.000031464 0.000016897 4 6 0.000008197 0.000029605 -0.000026959 5 6 0.000003087 -0.000003715 0.000010216 6 6 0.000005317 -0.000015684 0.000000417 7 1 -0.000002389 0.000002455 0.000009251 8 1 0.000006487 -0.000001272 -0.000008503 9 1 -0.000010309 0.000012301 -0.000000310 10 6 -0.005905139 0.004230983 -0.007126957 11 6 -0.004690852 -0.001789354 -0.004950261 12 1 -0.000012381 -0.000002053 0.000000075 13 1 0.000008549 -0.000001482 -0.000003995 14 1 0.000005047 0.000014373 -0.000002197 15 16 0.005889748 -0.004192868 0.007145701 16 8 0.000021162 0.000000367 -0.000019464 17 8 0.004653755 0.001735769 0.004954884 18 1 0.000012498 0.000004189 -0.000006685 19 1 -0.000004752 -0.000005294 -0.000002378 ------------------------------------------------------------------- Cartesian Forces: Max 0.007145701 RMS 0.002316357 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027899726 RMS 0.005725528 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14647 0.00808 0.00912 0.01108 0.01183 Eigenvalues --- 0.01540 0.01976 0.02220 0.02289 0.02365 Eigenvalues --- 0.02704 0.02871 0.03048 0.03268 0.04856 Eigenvalues --- 0.05053 0.06553 0.07236 0.07800 0.08698 Eigenvalues --- 0.10234 0.10764 0.10950 0.11137 0.11235 Eigenvalues --- 0.11383 0.14316 0.14921 0.15135 0.16544 Eigenvalues --- 0.20600 0.22226 0.25785 0.26264 0.26373 Eigenvalues --- 0.26569 0.27412 0.27466 0.27954 0.28078 Eigenvalues --- 0.29988 0.40832 0.41506 0.42593 0.45678 Eigenvalues --- 0.49650 0.61089 0.63001 0.65830 0.70434 Eigenvalues --- 0.84474 Eigenvectors required to have negative eigenvalues: R16 D19 R19 D17 R7 1 0.66656 0.26834 -0.26828 0.22292 -0.19657 A29 R9 D26 A28 R6 1 0.17061 -0.17026 -0.16204 0.15853 0.15514 RFO step: Lambda0=5.458984584D-03 Lambda=-5.13029939D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04060149 RMS(Int)= 0.00260845 Iteration 2 RMS(Cart)= 0.00370418 RMS(Int)= 0.00049801 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00049800 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56502 0.00080 0.00000 -0.00574 -0.00575 2.55927 R2 2.72698 0.00131 0.00000 0.00896 0.00896 2.73594 R3 2.05996 0.00001 0.00000 0.00015 0.00015 2.06011 R4 2.75389 -0.00049 0.00000 0.00711 0.00712 2.76100 R5 2.05769 -0.00001 0.00000 0.00069 0.00069 2.05839 R6 2.73698 -0.00490 0.00000 0.01820 0.01820 2.75518 R7 2.60632 0.00138 0.00000 -0.01163 -0.01163 2.59470 R8 2.74223 -0.00077 0.00000 0.01438 0.01438 2.75661 R9 2.62140 -0.00523 0.00000 -0.03054 -0.03054 2.59086 R10 2.56653 0.00056 0.00000 -0.00753 -0.00753 2.55899 R11 2.06073 0.00000 0.00000 0.00029 0.00029 2.06102 R12 2.05453 0.00001 0.00000 0.00081 0.00081 2.05534 R13 2.04573 0.00001 0.00000 0.00502 0.00502 2.05075 R14 2.04201 0.00001 0.00000 0.00379 0.00379 2.04579 R15 2.05115 0.00001 0.00000 -0.00372 -0.00372 2.04744 R16 3.66652 -0.01491 0.00000 0.22277 0.22277 3.88929 R17 2.05157 -0.00001 0.00000 -0.00414 -0.00414 2.04743 R18 2.70036 -0.00003 0.00000 -0.00058 -0.00058 2.69978 R19 2.77794 0.00101 0.00000 -0.03079 -0.03079 2.74714 A1 2.10787 0.00023 0.00000 0.00060 0.00059 2.10846 A2 2.11852 -0.00011 0.00000 0.00267 0.00268 2.12120 A3 2.05679 -0.00012 0.00000 -0.00327 -0.00326 2.05353 A4 2.12013 -0.00148 0.00000 0.00258 0.00257 2.12271 A5 2.11720 0.00079 0.00000 0.00113 0.00113 2.11833 A6 2.04565 0.00070 0.00000 -0.00368 -0.00368 2.04197 A7 2.05217 0.00075 0.00000 -0.00110 -0.00110 2.05108 A8 2.10269 0.00542 0.00000 -0.00129 -0.00129 2.10140 A9 2.12184 -0.00652 0.00000 0.00185 0.00184 2.12368 A10 2.06958 0.00254 0.00000 -0.00723 -0.00722 2.06236 A11 2.10220 -0.01411 0.00000 0.00783 0.00782 2.11002 A12 2.10174 0.01122 0.00000 -0.00029 -0.00029 2.10145 A13 2.12104 -0.00212 0.00000 0.00309 0.00309 2.12413 A14 2.04811 0.00104 0.00000 -0.00614 -0.00615 2.04196 A15 2.11395 0.00106 0.00000 0.00306 0.00306 2.11701 A16 2.09501 0.00000 0.00000 0.00210 0.00210 2.09710 A17 2.06300 -0.00001 0.00000 -0.00428 -0.00428 2.05872 A18 2.12518 0.00001 0.00000 0.00218 0.00218 2.12736 A19 2.14584 0.00000 0.00000 0.00018 0.00018 2.14602 A20 2.12311 0.00000 0.00000 0.00225 0.00225 2.12536 A21 1.94898 0.00000 0.00000 -0.00142 -0.00142 1.94756 A22 2.11897 0.00324 0.00000 0.01136 0.01002 2.12899 A23 1.70927 -0.02164 0.00000 -0.04168 -0.04111 1.66816 A24 2.14774 -0.00093 0.00000 0.01784 0.01467 2.16241 A25 1.68929 0.01652 0.00000 0.02482 0.02504 1.71433 A26 1.98586 -0.00068 0.00000 -0.00273 -0.00405 1.98181 A27 1.53939 0.00051 0.00000 -0.08247 -0.08196 1.45743 A28 2.22946 0.00003 0.00000 0.01488 0.01488 2.24435 A29 2.14312 -0.02790 0.00000 -0.01081 -0.01081 2.13231 D1 -0.02326 -0.00110 0.00000 0.00117 0.00117 -0.02209 D2 3.14058 -0.00207 0.00000 -0.00021 -0.00022 3.14036 D3 3.11990 0.00019 0.00000 0.00131 0.00132 3.12122 D4 0.00055 -0.00078 0.00000 -0.00007 -0.00007 0.00048 D5 0.00198 0.00082 0.00000 0.00236 0.00237 0.00435 D6 -3.13674 0.00106 0.00000 0.00166 0.00167 -3.13507 D7 -3.14112 -0.00043 0.00000 0.00223 0.00223 -3.13889 D8 0.00334 -0.00019 0.00000 0.00153 0.00153 0.00487 D9 0.01590 -0.00058 0.00000 -0.00444 -0.00445 0.01145 D10 3.03732 -0.00429 0.00000 -0.00926 -0.00926 3.02806 D11 3.13612 0.00037 0.00000 -0.00306 -0.00306 3.13306 D12 -0.12565 -0.00334 0.00000 -0.00788 -0.00787 -0.13352 D13 0.01139 0.00250 0.00000 0.00410 0.00410 0.01548 D14 3.00470 0.00080 0.00000 0.00642 0.00642 3.01112 D15 -3.00863 0.00537 0.00000 0.00921 0.00921 -2.99942 D16 -0.01531 0.00368 0.00000 0.01153 0.01153 -0.00379 D17 2.73087 0.00165 0.00000 0.03128 0.03128 2.76216 D18 0.00143 0.00165 0.00000 0.02853 0.02853 0.02995 D19 -0.53577 -0.00166 0.00000 0.02606 0.02605 -0.50972 D20 3.01796 -0.00166 0.00000 0.02330 0.02330 3.04126 D21 -0.03265 -0.00285 0.00000 -0.00076 -0.00076 -0.03342 D22 3.12246 -0.00190 0.00000 -0.00095 -0.00095 3.12150 D23 -3.02601 0.00107 0.00000 -0.00379 -0.00379 -3.02979 D24 0.12910 0.00201 0.00000 -0.00399 -0.00398 0.12512 D25 -2.90193 0.00818 0.00000 0.02637 0.02655 -2.87538 D26 -1.10424 0.01477 0.00000 0.03205 0.03219 -1.07205 D27 0.51946 0.00096 0.00000 -0.09175 -0.09208 0.42737 D28 0.08864 0.00566 0.00000 0.02816 0.02835 0.11700 D29 1.88633 0.01225 0.00000 0.03384 0.03399 1.92032 D30 -2.77316 -0.00156 0.00000 -0.08996 -0.09028 -2.86344 D31 0.02631 0.00116 0.00000 -0.00244 -0.00244 0.02387 D32 -3.11826 0.00091 0.00000 -0.00173 -0.00172 -3.11998 D33 -3.12931 0.00018 0.00000 -0.00231 -0.00231 -3.13162 D34 0.00931 -0.00007 0.00000 -0.00159 -0.00159 0.00772 D35 1.04274 -0.00236 0.00000 -0.02065 -0.01885 1.02389 D36 -3.09150 -0.00002 0.00000 -0.01253 -0.01245 -3.10395 D37 -1.10639 -0.00034 0.00000 -0.02442 -0.02630 -1.13269 D38 1.73293 0.00002 0.00000 0.04473 0.04473 1.77767 Item Value Threshold Converged? Maximum Force 0.027900 0.000450 NO RMS Force 0.005726 0.000300 NO Maximum Displacement 0.196964 0.001800 NO RMS Displacement 0.041892 0.001200 NO Predicted change in Energy= 1.250838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140957 -0.508732 -0.012221 2 6 0 -3.286933 -0.978624 0.535585 3 6 0 -4.296978 -0.079066 1.088123 4 6 0 -4.034822 1.353360 1.016536 5 6 0 -2.797261 1.796057 0.383786 6 6 0 -1.887392 0.914328 -0.094173 7 1 0 -6.138466 -0.046256 2.224798 8 1 0 -1.379854 -1.181944 -0.407143 9 1 0 -3.487673 -2.047222 0.600918 10 6 0 -5.505625 -0.570401 1.515953 11 6 0 -4.996125 2.263642 1.372888 12 1 0 -2.629516 2.872028 0.323322 13 1 0 -0.954722 1.240705 -0.548661 14 1 0 -4.921850 3.311005 1.105691 15 16 0 -6.870504 0.332313 -0.141081 16 8 0 -8.133804 -0.169573 0.298530 17 8 0 -6.356447 1.689756 -0.061007 18 1 0 -5.809578 2.047587 2.055152 19 1 0 -5.734750 -1.627971 1.483626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354308 0.000000 3 C 2.458413 1.461059 0.000000 4 C 2.848237 2.495757 1.457977 0.000000 5 C 2.428911 2.821644 2.502265 1.458736 0.000000 6 C 1.447795 2.436920 2.861951 2.457210 1.354161 7 H 4.604152 3.442962 2.164297 2.800739 4.236401 8 H 1.090163 2.137060 3.458580 3.937446 3.391622 9 H 2.134605 1.089251 2.183113 3.469304 3.910832 10 C 3.695959 2.459748 1.373054 2.472557 3.770565 11 C 4.213855 3.759615 2.461337 1.371023 2.456006 12 H 3.432319 3.912132 3.474810 2.182151 1.090646 13 H 2.180700 3.397090 3.948612 3.456813 2.138416 14 H 4.855253 4.625893 3.447224 2.151079 2.707415 15 S 4.805473 3.875359 2.881529 3.228576 4.359970 16 O 6.010475 4.919646 3.918275 4.431310 5.687676 17 O 4.754586 4.110729 2.947990 2.581512 3.588447 18 H 4.926213 4.222651 2.783120 2.170353 3.454097 19 H 4.050383 2.704115 2.150050 3.463562 4.643539 6 7 8 9 10 6 C 0.000000 7 H 4.936799 0.000000 8 H 2.179426 5.555293 0.000000 9 H 3.437271 3.696965 2.491545 0.000000 10 C 4.229485 1.085208 4.592850 2.662784 0.000000 11 C 3.692850 2.714097 5.302640 4.631945 2.883030 12 H 2.134863 4.944160 4.304639 5.001251 4.641626 13 H 1.087637 6.018268 2.463735 4.306721 5.315399 14 H 4.048663 3.742159 5.917853 5.569762 3.946444 15 S 5.017205 2.505309 5.701841 4.201939 2.328851 16 O 6.351907 2.776164 6.865764 5.020312 2.924056 17 O 4.535950 2.878569 5.756123 4.757417 2.884270 18 H 4.613830 2.126294 6.009594 4.926815 2.690165 19 H 4.873900 1.792803 4.768550 2.450367 1.082588 11 12 13 14 15 11 C 0.000000 12 H 2.659428 0.000000 13 H 4.590392 2.495297 0.000000 14 H 1.083457 2.461625 4.770863 0.000000 15 S 3.087950 4.965058 5.998981 3.771511 0.000000 16 O 4.113370 6.288810 7.365178 4.804433 1.428662 17 O 2.058125 3.928803 5.442251 2.459207 1.453726 18 H 1.083453 3.713722 5.567812 1.812667 2.981806 19 H 3.962636 5.589165 5.933647 5.019673 2.787888 16 17 18 19 16 O 0.000000 17 O 2.597185 0.000000 18 H 3.661085 2.214777 0.000000 19 H 3.047431 3.712104 3.720480 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722549 -1.133924 -0.446876 2 6 0 1.565000 -1.554280 0.116625 3 6 0 0.579997 -0.609933 0.638804 4 6 0 0.880325 0.811743 0.519066 5 6 0 2.128606 1.199621 -0.128434 6 6 0 3.014028 0.278275 -0.576657 7 1 0 -1.258718 -0.489636 1.774075 8 1 0 3.464929 -1.840171 -0.819090 9 1 0 1.335798 -2.614319 0.217874 10 6 0 -0.640904 -1.054063 1.083129 11 6 0 -0.055879 1.758908 0.844801 12 1 0 2.325027 2.268073 -0.225057 13 1 0 3.954606 0.564098 -1.042030 14 1 0 0.046116 2.794337 0.542540 15 16 0 -1.982927 -0.171281 -0.603055 16 8 0 -3.258731 -0.624092 -0.146591 17 8 0 -1.432631 1.173827 -0.568745 18 1 0 -0.874083 1.587764 1.534091 19 1 0 -0.898291 -2.105603 1.086408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0306984 0.6924471 0.5930738 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6893822429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts exo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 0.019716 -0.000326 0.008310 Ang= 2.45 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) = -0.373032985584E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471287 0.000650487 -0.000247190 2 6 -0.000720114 0.000150211 0.000528964 3 6 0.002083958 0.000538634 -0.000170363 4 6 0.002219376 -0.002203129 -0.001392484 5 6 -0.000741282 0.000180026 0.000636799 6 6 0.000282981 -0.000848730 -0.000136565 7 1 0.000346420 -0.000119101 0.000719835 8 1 -0.000010347 -0.000004038 -0.000003457 9 1 0.000020053 -0.000001205 0.000012565 10 6 -0.002144646 0.000266514 -0.000890510 11 6 -0.002803380 0.000487334 -0.001206807 12 1 -0.000004815 -0.000002221 -0.000016017 13 1 -0.000018954 0.000006656 -0.000033513 14 1 0.000217214 0.000529394 0.000503013 15 16 -0.000064070 -0.002828646 -0.000139292 16 8 -0.000355530 -0.000001433 0.000030859 17 8 0.001334410 0.003368565 0.001310386 18 1 -0.000326767 0.000032595 0.000137319 19 1 0.000214207 -0.000201912 0.000356459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368565 RMS 0.001020005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002796988 RMS 0.000556291 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.13797 0.00805 0.00910 0.01097 0.01179 Eigenvalues --- 0.01559 0.01917 0.02263 0.02310 0.02470 Eigenvalues --- 0.02686 0.02808 0.03047 0.03250 0.04852 Eigenvalues --- 0.05021 0.06549 0.07269 0.07780 0.08693 Eigenvalues --- 0.10234 0.10767 0.10950 0.11142 0.11235 Eigenvalues --- 0.11462 0.14319 0.14921 0.15135 0.16545 Eigenvalues --- 0.20594 0.22124 0.25783 0.26264 0.26374 Eigenvalues --- 0.26570 0.27412 0.27465 0.27953 0.28078 Eigenvalues --- 0.30041 0.40827 0.41506 0.42599 0.45674 Eigenvalues --- 0.49707 0.61088 0.63001 0.65866 0.70432 Eigenvalues --- 0.84708 Eigenvectors required to have negative eigenvalues: R16 D19 R19 D17 R7 1 0.65742 0.27829 -0.26038 0.22892 -0.19570 D26 A29 R9 A28 R6 1 -0.17376 0.16400 -0.16307 0.16181 0.15398 RFO step: Lambda0=9.330852008D-05 Lambda=-1.19717213D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01213339 RMS(Int)= 0.00009121 Iteration 2 RMS(Cart)= 0.00012189 RMS(Int)= 0.00000924 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55927 0.00048 0.00000 0.00018 0.00018 2.55945 R2 2.73594 -0.00047 0.00000 0.00005 0.00005 2.73599 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76100 -0.00054 0.00000 -0.00029 -0.00029 2.76071 R5 2.05839 0.00000 0.00000 -0.00006 -0.00006 2.05832 R6 2.75518 -0.00082 0.00000 0.00140 0.00140 2.75658 R7 2.59470 0.00147 0.00000 -0.00147 -0.00147 2.59322 R8 2.75661 -0.00059 0.00000 -0.00063 -0.00063 2.75598 R9 2.59086 0.00262 0.00000 0.00051 0.00051 2.59137 R10 2.55899 0.00054 0.00000 0.00036 0.00035 2.55935 R11 2.06102 0.00000 0.00000 -0.00006 -0.00006 2.06096 R12 2.05534 0.00000 0.00000 0.00000 0.00000 2.05533 R13 2.05075 0.00021 0.00000 -0.00018 -0.00018 2.05057 R14 2.04579 0.00014 0.00000 0.00001 0.00001 2.04580 R15 2.04744 0.00040 0.00000 0.00054 0.00054 2.04797 R16 3.88929 -0.00159 0.00000 0.01680 0.01680 3.90609 R17 2.04743 0.00033 0.00000 0.00124 0.00124 2.04867 R18 2.69978 0.00032 0.00000 -0.00114 -0.00114 2.69864 R19 2.74714 0.00280 0.00000 0.00229 0.00229 2.74943 A1 2.10846 -0.00007 0.00000 0.00043 0.00043 2.10888 A2 2.12120 0.00003 0.00000 -0.00026 -0.00026 2.12094 A3 2.05353 0.00005 0.00000 -0.00017 -0.00017 2.05336 A4 2.12271 -0.00011 0.00000 -0.00043 -0.00043 2.12228 A5 2.11833 0.00004 0.00000 0.00014 0.00014 2.11848 A6 2.04197 0.00007 0.00000 0.00029 0.00029 2.04226 A7 2.05108 0.00017 0.00000 -0.00012 -0.00012 2.05096 A8 2.10140 0.00043 0.00000 0.00227 0.00227 2.10366 A9 2.12368 -0.00059 0.00000 -0.00189 -0.00189 2.12179 A10 2.06236 0.00026 0.00000 0.00055 0.00054 2.06290 A11 2.11002 -0.00077 0.00000 -0.00046 -0.00048 2.10954 A12 2.10145 0.00052 0.00000 0.00127 0.00125 2.10270 A13 2.12413 -0.00015 0.00000 -0.00064 -0.00064 2.12349 A14 2.04196 0.00008 0.00000 0.00037 0.00037 2.04233 A15 2.11701 0.00007 0.00000 0.00030 0.00029 2.11730 A16 2.09710 -0.00009 0.00000 0.00033 0.00032 2.09743 A17 2.05872 0.00005 0.00000 -0.00012 -0.00012 2.05860 A18 2.12736 0.00004 0.00000 -0.00020 -0.00020 2.12716 A19 2.14602 -0.00030 0.00000 0.00015 0.00014 2.14616 A20 2.12536 -0.00012 0.00000 0.00043 0.00043 2.12579 A21 1.94756 0.00008 0.00000 0.00004 0.00004 1.94760 A22 2.12899 0.00028 0.00000 0.00338 0.00336 2.13235 A23 1.66816 -0.00014 0.00000 0.00506 0.00504 1.67320 A24 2.16241 -0.00016 0.00000 0.00076 0.00076 2.16317 A25 1.71433 0.00040 0.00000 0.00889 0.00885 1.72319 A26 1.98181 -0.00016 0.00000 -0.00417 -0.00414 1.97767 A27 1.45743 -0.00003 0.00000 -0.01475 -0.01474 1.44269 A28 2.24435 -0.00027 0.00000 0.00041 0.00041 2.24476 A29 2.13231 -0.00089 0.00000 -0.00595 -0.00595 2.12636 D1 -0.02209 0.00003 0.00000 0.00176 0.00177 -0.02032 D2 3.14036 0.00005 0.00000 0.00152 0.00152 -3.14130 D3 3.12122 0.00001 0.00000 0.00094 0.00094 3.12216 D4 0.00048 0.00002 0.00000 0.00070 0.00070 0.00118 D5 0.00435 -0.00003 0.00000 0.00028 0.00028 0.00463 D6 -3.13507 -0.00001 0.00000 0.00022 0.00021 -3.13486 D7 -3.13889 0.00000 0.00000 0.00107 0.00107 -3.13782 D8 0.00487 0.00002 0.00000 0.00101 0.00101 0.00588 D9 0.01145 0.00003 0.00000 -0.00095 -0.00095 0.01050 D10 3.02806 0.00004 0.00000 0.00122 0.00122 3.02927 D11 3.13306 0.00001 0.00000 -0.00072 -0.00072 3.13234 D12 -0.13352 0.00002 0.00000 0.00145 0.00145 -0.13207 D13 0.01548 -0.00008 0.00000 -0.00173 -0.00173 0.01375 D14 3.01112 0.00007 0.00000 0.00893 0.00893 3.02004 D15 -2.99942 -0.00017 0.00000 -0.00425 -0.00424 -3.00367 D16 -0.00379 -0.00002 0.00000 0.00642 0.00642 0.00263 D17 2.76216 -0.00070 0.00000 0.00615 0.00615 2.76831 D18 0.02995 0.00035 0.00000 0.00427 0.00427 0.03422 D19 -0.50972 -0.00063 0.00000 0.00855 0.00855 -0.50117 D20 3.04126 0.00042 0.00000 0.00667 0.00667 3.04793 D21 -0.03342 0.00009 0.00000 0.00382 0.00382 -0.02960 D22 3.12150 0.00002 0.00000 0.00171 0.00171 3.12321 D23 -3.02979 0.00005 0.00000 -0.00664 -0.00665 -3.03644 D24 0.12512 -0.00002 0.00000 -0.00875 -0.00876 0.11637 D25 -2.87538 -0.00045 0.00000 -0.02726 -0.02727 -2.90264 D26 -1.07205 0.00001 0.00000 -0.01235 -0.01233 -1.08439 D27 0.42737 -0.00013 0.00000 -0.02672 -0.02672 0.40066 D28 0.11700 -0.00031 0.00000 -0.01642 -0.01643 0.10057 D29 1.92032 0.00014 0.00000 -0.00151 -0.00149 1.91882 D30 -2.86344 0.00001 0.00000 -0.01588 -0.01588 -2.87931 D31 0.02387 -0.00004 0.00000 -0.00312 -0.00312 0.02076 D32 -3.11998 -0.00006 0.00000 -0.00305 -0.00305 -3.12303 D33 -3.13162 0.00003 0.00000 -0.00092 -0.00092 -3.13253 D34 0.00772 0.00001 0.00000 -0.00085 -0.00085 0.00687 D35 1.02389 -0.00041 0.00000 -0.01657 -0.01660 1.00729 D36 -3.10395 -0.00007 0.00000 -0.00998 -0.00994 -3.11389 D37 -1.13269 -0.00026 0.00000 -0.01636 -0.01638 -1.14908 D38 1.77767 0.00024 0.00000 0.02475 0.02475 1.80242 Item Value Threshold Converged? Maximum Force 0.002797 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.059364 0.001800 NO RMS Displacement 0.012184 0.001200 NO Predicted change in Energy=-1.340700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140639 -0.510298 -0.013055 2 6 0 -3.284218 -0.980941 0.539331 3 6 0 -4.294787 -0.081355 1.090451 4 6 0 -4.035043 1.351976 1.013269 5 6 0 -2.798795 1.795070 0.379001 6 6 0 -1.889359 0.912925 -0.099546 7 1 0 -6.134351 -0.040145 2.228628 8 1 0 -1.379297 -1.183345 -0.407803 9 1 0 -3.482324 -2.049708 0.609231 10 6 0 -5.501016 -0.570529 1.525029 11 6 0 -4.994263 2.261471 1.378183 12 1 0 -2.632364 2.871063 0.315935 13 1 0 -0.958568 1.239300 -0.557867 14 1 0 -4.915429 3.313774 1.131330 15 16 0 -6.872645 0.341793 -0.154213 16 8 0 -8.135626 -0.174650 0.267116 17 8 0 -6.371375 1.704333 -0.059074 18 1 0 -5.814533 2.038960 2.051189 19 1 0 -5.728627 -1.628702 1.503488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354403 0.000000 3 C 2.458062 1.460903 0.000000 4 C 2.847836 2.496169 1.458719 0.000000 5 C 2.429321 2.822691 2.503023 1.458403 0.000000 6 C 1.447821 2.437319 2.861952 2.456641 1.354349 7 H 4.603903 3.444137 2.163595 2.796818 4.232620 8 H 1.090166 2.136997 3.458212 3.937041 3.391901 9 H 2.134746 1.089217 2.183136 3.469899 3.911846 10 C 3.696142 2.460535 1.372275 2.471234 3.769806 11 C 4.214429 3.760474 2.461887 1.371294 2.456822 12 H 3.432729 3.913152 3.475671 2.182065 1.090613 13 H 2.180644 3.397347 3.948599 3.456279 2.138466 14 H 4.861338 4.632051 3.451632 2.153525 2.711568 15 S 4.810184 3.886829 2.893717 3.230398 4.358049 16 O 6.010908 4.925481 3.929202 4.438706 5.689822 17 O 4.775546 4.135134 2.970237 2.594711 3.600483 18 H 4.925172 4.219955 2.779997 2.171592 3.456931 19 H 4.052701 2.706349 2.149600 3.463088 4.644416 6 7 8 9 10 6 C 0.000000 7 H 4.934440 0.000000 8 H 2.179343 5.555917 0.000000 9 H 3.437601 3.700546 2.491519 0.000000 10 C 4.228941 1.085114 4.593469 2.664916 0.000000 11 C 3.693601 2.705641 5.303252 4.632873 2.880726 12 H 2.135178 4.939376 4.304904 5.002244 4.640649 13 H 1.087635 6.015835 2.463482 4.306860 5.314863 14 H 4.054163 3.733444 5.924293 5.576138 3.947875 15 S 5.016206 2.523665 5.706771 4.218578 2.352350 16 O 6.350835 2.805481 6.864471 5.028528 2.946223 17 O 4.551531 2.886687 5.777642 4.783939 2.905495 18 H 4.615259 2.111030 6.008429 4.922972 2.680405 19 H 4.875404 1.792751 4.771587 2.454143 1.082591 11 12 13 14 15 11 C 0.000000 12 H 2.660552 0.000000 13 H 4.591291 2.495551 0.000000 14 H 1.083740 2.464396 4.776356 0.000000 15 S 3.092203 4.959660 5.995395 3.783647 0.000000 16 O 4.127628 6.290042 7.361386 4.825519 1.428058 17 O 2.067014 3.934729 5.455597 2.475306 1.454936 18 H 1.084109 3.718830 5.570191 1.810989 2.977210 19 H 3.960863 5.589723 5.935325 5.022735 2.817730 16 17 18 19 16 O 0.000000 17 O 2.597991 0.000000 18 H 3.670212 2.207999 0.000000 19 H 3.071893 3.736824 3.709327 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725355 -1.129551 -0.454351 2 6 0 1.573348 -1.554140 0.117498 3 6 0 0.587257 -0.612887 0.642765 4 6 0 0.881036 0.810464 0.517760 5 6 0 2.124645 1.202617 -0.135380 6 6 0 3.010388 0.283602 -0.588296 7 1 0 -1.245518 -0.490115 1.786009 8 1 0 3.468464 -1.833326 -0.829785 9 1 0 1.349921 -2.614956 0.223067 10 6 0 -0.628371 -1.058316 1.097714 11 6 0 -0.054343 1.754305 0.856400 12 1 0 2.316610 2.271641 -0.234234 13 1 0 3.946635 0.572256 -1.060600 14 1 0 0.048636 2.795787 0.574969 15 16 0 -1.985391 -0.168315 -0.605208 16 8 0 -3.258470 -0.640050 -0.162391 17 8 0 -1.451066 1.184080 -0.556593 18 1 0 -0.876615 1.573757 1.539454 19 1 0 -0.881461 -2.110815 1.111659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0170755 0.6904806 0.5919678 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3711488024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts exo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001361 -0.000747 -0.001069 Ang= -0.22 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) = -0.372446759900E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055445 0.000072306 -0.000017043 2 6 -0.000070939 0.000014724 0.000063242 3 6 -0.000005580 0.000127645 -0.000145241 4 6 0.000316449 -0.000036626 -0.000090218 5 6 -0.000073831 -0.000044691 0.000088774 6 6 0.000011148 -0.000101681 -0.000014032 7 1 0.000007213 -0.000042490 -0.000088106 8 1 -0.000004360 0.000000032 -0.000000910 9 1 -0.000003196 -0.000000266 -0.000007086 10 6 -0.000424804 0.000166324 -0.000199764 11 6 -0.000598589 0.000000432 -0.000295798 12 1 0.000002297 -0.000002825 -0.000003691 13 1 -0.000000678 0.000003008 -0.000000828 14 1 0.000158573 0.000024379 -0.000019958 15 16 0.000438607 -0.000359962 0.000300150 16 8 0.000061875 -0.000007128 0.000025275 17 8 0.000121834 0.000060416 0.000448260 18 1 0.000068660 0.000027973 0.000065530 19 1 -0.000060123 0.000098429 -0.000108554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598589 RMS 0.000167093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001835078 RMS 0.000426791 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.11455 0.00173 0.00849 0.00950 0.01161 Eigenvalues --- 0.01544 0.01644 0.02237 0.02294 0.02519 Eigenvalues --- 0.02554 0.02752 0.03044 0.03240 0.04855 Eigenvalues --- 0.04993 0.06596 0.07284 0.07750 0.08695 Eigenvalues --- 0.10237 0.10770 0.10950 0.11148 0.11235 Eigenvalues --- 0.11590 0.14333 0.14921 0.15131 0.16547 Eigenvalues --- 0.20586 0.21860 0.25781 0.26264 0.26369 Eigenvalues --- 0.26564 0.27412 0.27463 0.27947 0.28077 Eigenvalues --- 0.29961 0.40818 0.41508 0.42575 0.45672 Eigenvalues --- 0.49732 0.61134 0.63001 0.65897 0.70438 Eigenvalues --- 0.85134 Eigenvectors required to have negative eigenvalues: R16 D19 R19 D17 R7 1 0.65610 0.28724 -0.26883 0.23840 -0.19643 A28 A29 A25 R9 R6 1 0.17571 0.17245 -0.16837 -0.16376 0.15522 RFO step: Lambda0=3.413707635D-05 Lambda=-8.94051909D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02690020 RMS(Int)= 0.00055128 Iteration 2 RMS(Cart)= 0.00078282 RMS(Int)= 0.00007607 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00007607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55945 0.00009 0.00000 0.00044 0.00044 2.55989 R2 2.73599 0.00003 0.00000 -0.00031 -0.00031 2.73567 R3 2.06011 0.00000 0.00000 0.00010 0.00010 2.06022 R4 2.76071 -0.00009 0.00000 -0.00150 -0.00150 2.75921 R5 2.05832 0.00000 0.00000 0.00020 0.00020 2.05852 R6 2.75658 -0.00039 0.00000 0.00059 0.00059 2.75717 R7 2.59322 0.00022 0.00000 0.00258 0.00258 2.59581 R8 2.75598 -0.00014 0.00000 0.00073 0.00074 2.75672 R9 2.59137 -0.00020 0.00000 -0.00249 -0.00249 2.58888 R10 2.55935 0.00009 0.00000 -0.00006 -0.00006 2.55929 R11 2.06096 0.00000 0.00000 0.00014 0.00014 2.06110 R12 2.05533 0.00000 0.00000 0.00030 0.00030 2.05564 R13 2.05057 -0.00008 0.00000 0.00146 0.00146 2.05203 R14 2.04580 -0.00008 0.00000 0.00074 0.00074 2.04654 R15 2.04797 0.00004 0.00000 -0.00030 -0.00030 2.04767 R16 3.90609 -0.00087 0.00000 0.05798 0.05798 3.96407 R17 2.04867 -0.00002 0.00000 -0.00069 -0.00069 2.04798 R18 2.69864 -0.00004 0.00000 0.00095 0.00095 2.69959 R19 2.74943 0.00015 0.00000 -0.00024 -0.00024 2.74919 A1 2.10888 0.00001 0.00000 -0.00027 -0.00028 2.10861 A2 2.12094 0.00000 0.00000 -0.00003 -0.00003 2.12092 A3 2.05336 0.00000 0.00000 0.00030 0.00030 2.05366 A4 2.12228 -0.00010 0.00000 -0.00043 -0.00043 2.12184 A5 2.11848 0.00005 0.00000 -0.00012 -0.00012 2.11836 A6 2.04226 0.00005 0.00000 0.00057 0.00058 2.04283 A7 2.05096 0.00005 0.00000 0.00152 0.00152 2.05247 A8 2.10366 0.00035 0.00000 0.00020 0.00020 2.10386 A9 2.12179 -0.00042 0.00000 -0.00207 -0.00207 2.11972 A10 2.06290 0.00020 0.00000 -0.00147 -0.00150 2.06141 A11 2.10954 -0.00121 0.00000 0.00285 0.00281 2.11236 A12 2.10270 0.00098 0.00000 0.00038 0.00034 2.10304 A13 2.12349 -0.00016 0.00000 0.00011 0.00011 2.12361 A14 2.04233 0.00008 0.00000 -0.00003 -0.00003 2.04230 A15 2.11730 0.00007 0.00000 -0.00005 -0.00005 2.11725 A16 2.09743 0.00000 0.00000 0.00053 0.00052 2.09795 A17 2.05860 0.00000 0.00000 -0.00012 -0.00012 2.05847 A18 2.12716 0.00000 0.00000 -0.00041 -0.00041 2.12675 A19 2.14616 0.00004 0.00000 -0.00242 -0.00244 2.14372 A20 2.12579 0.00004 0.00000 -0.00088 -0.00091 2.12487 A21 1.94760 -0.00003 0.00000 -0.00145 -0.00148 1.94611 A22 2.13235 0.00021 0.00000 -0.00302 -0.00309 2.12926 A23 1.67320 -0.00171 0.00000 -0.00803 -0.00793 1.66527 A24 2.16317 -0.00019 0.00000 0.00684 0.00652 2.16969 A25 1.72319 0.00136 0.00000 0.03053 0.03053 1.75371 A26 1.97767 0.00004 0.00000 -0.00080 -0.00064 1.97703 A27 1.44269 0.00012 0.00000 -0.04137 -0.04125 1.40144 A28 2.24476 0.00004 0.00000 0.00053 0.00053 2.24529 A29 2.12636 -0.00184 0.00000 -0.00117 -0.00117 2.12520 D1 -0.02032 -0.00008 0.00000 0.00096 0.00095 -0.01937 D2 -3.14130 -0.00015 0.00000 -0.00050 -0.00050 3.14138 D3 3.12216 0.00001 0.00000 0.00125 0.00125 3.12341 D4 0.00118 -0.00006 0.00000 -0.00020 -0.00020 0.00098 D5 0.00463 0.00006 0.00000 0.00521 0.00521 0.00984 D6 -3.13486 0.00008 0.00000 0.00635 0.00636 -3.12850 D7 -3.13782 -0.00003 0.00000 0.00492 0.00492 -3.13290 D8 0.00588 -0.00001 0.00000 0.00607 0.00607 0.01195 D9 0.01050 -0.00004 0.00000 -0.00776 -0.00776 0.00274 D10 3.02927 -0.00030 0.00000 -0.01109 -0.01109 3.01818 D11 3.13234 0.00003 0.00000 -0.00638 -0.00638 3.12596 D12 -0.13207 -0.00023 0.00000 -0.00970 -0.00971 -0.14178 D13 0.01375 0.00018 0.00000 0.00853 0.00853 0.02228 D14 3.02004 0.00004 0.00000 0.02325 0.02325 3.04330 D15 -3.00367 0.00039 0.00000 0.01172 0.01172 -2.99195 D16 0.00263 0.00025 0.00000 0.02644 0.02644 0.02907 D17 2.76831 0.00016 0.00000 -0.00436 -0.00436 2.76395 D18 0.03422 0.00000 0.00000 0.01054 0.01053 0.04475 D19 -0.50117 -0.00008 0.00000 -0.00756 -0.00755 -0.50872 D20 3.04793 -0.00024 0.00000 0.00734 0.00733 3.05527 D21 -0.02960 -0.00021 0.00000 -0.00280 -0.00281 -0.03240 D22 3.12321 -0.00014 0.00000 -0.00645 -0.00645 3.11676 D23 -3.03644 0.00010 0.00000 -0.01766 -0.01765 -3.05409 D24 0.11637 0.00016 0.00000 -0.02131 -0.02129 0.09508 D25 -2.90264 0.00059 0.00000 -0.02261 -0.02260 -2.92525 D26 -1.08439 0.00114 0.00000 0.00815 0.00817 -1.07622 D27 0.40066 0.00013 0.00000 -0.04680 -0.04685 0.35381 D28 0.10057 0.00039 0.00000 -0.00769 -0.00767 0.09290 D29 1.91882 0.00094 0.00000 0.02306 0.02310 1.94193 D30 -2.87931 -0.00007 0.00000 -0.03188 -0.03191 -2.91123 D31 0.02076 0.00009 0.00000 -0.00413 -0.00413 0.01663 D32 -3.12303 0.00006 0.00000 -0.00533 -0.00532 -3.12835 D33 -3.13253 0.00002 0.00000 -0.00033 -0.00033 -3.13286 D34 0.00687 0.00000 0.00000 -0.00153 -0.00152 0.00535 D35 1.00729 -0.00027 0.00000 -0.05996 -0.05972 0.94757 D36 -3.11389 -0.00017 0.00000 -0.05820 -0.05797 3.11133 D37 -1.14908 -0.00023 0.00000 -0.06598 -0.06645 -1.21553 D38 1.80242 -0.00010 0.00000 0.08187 0.08187 1.88428 Item Value Threshold Converged? Maximum Force 0.001835 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.129237 0.001800 NO RMS Displacement 0.026769 0.001200 NO Predicted change in Energy=-2.929326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147112 -0.512423 -0.013656 2 6 0 -3.290814 -0.977947 0.543360 3 6 0 -4.298187 -0.073407 1.090106 4 6 0 -4.033000 1.359279 1.013544 5 6 0 -2.797322 1.796302 0.373085 6 6 0 -1.893508 0.909731 -0.107845 7 1 0 -6.141537 -0.022020 2.222645 8 1 0 -1.387953 -1.189106 -0.406535 9 1 0 -3.491053 -2.046049 0.618731 10 6 0 -5.511000 -0.555960 1.518028 11 6 0 -4.977181 2.273841 1.399459 12 1 0 -2.628394 2.871632 0.304336 13 1 0 -0.965581 1.232172 -0.575052 14 1 0 -4.882163 3.328668 1.170424 15 16 0 -6.851270 0.321845 -0.152119 16 8 0 -8.111394 -0.243039 0.213646 17 8 0 -6.403255 1.700378 -0.028053 18 1 0 -5.811675 2.051245 2.054115 19 1 0 -5.740863 -1.614150 1.502402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354633 0.000000 3 C 2.457264 1.460111 0.000000 4 C 2.848680 2.496905 1.459032 0.000000 5 C 2.429516 2.822939 2.502504 1.458793 0.000000 6 C 1.447656 2.437182 2.860791 2.457037 1.354319 7 H 4.604016 3.443896 2.164076 2.795682 4.232132 8 H 1.090219 2.137234 3.457482 3.937914 3.392166 9 H 2.134971 1.089321 2.182883 3.470712 3.912195 10 C 3.696443 2.461154 1.373641 2.471260 3.769360 11 C 4.215382 3.761763 2.462987 1.369975 2.456272 12 H 3.432867 3.913462 3.475470 2.182454 1.090687 13 H 2.180548 3.397378 3.947600 3.456711 2.138336 14 H 4.861741 4.633847 3.452766 2.150392 2.707482 15 S 4.779568 3.853569 2.866632 3.221441 4.345614 16 O 5.974687 4.887412 3.916313 4.454274 5.694181 17 O 4.797024 4.145748 2.971179 2.611394 3.629444 18 H 4.927179 4.220560 2.781026 2.173773 3.460807 19 H 4.053058 2.706891 2.150626 3.463677 4.644456 6 7 8 9 10 6 C 0.000000 7 H 4.934074 0.000000 8 H 2.179431 5.556189 0.000000 9 H 3.437543 3.700581 2.491696 0.000000 10 C 4.228233 1.085888 4.593945 2.666325 0.000000 11 C 3.693480 2.702654 5.304355 4.634605 2.882151 12 H 2.135182 4.939160 4.305069 5.002660 4.640135 13 H 1.087796 6.015864 2.463612 4.306955 5.314060 14 H 4.051824 3.730992 5.925081 5.579170 3.950519 15 S 4.992691 2.502293 5.674111 4.182367 2.314359 16 O 6.332009 2.822280 6.817941 4.976192 2.925984 17 O 4.579225 2.846189 5.800484 4.789047 2.877072 18 H 4.618350 2.106095 6.010324 4.922746 2.678677 19 H 4.874937 1.792810 4.772057 2.455414 1.082981 11 12 13 14 15 11 C 0.000000 12 H 2.659596 0.000000 13 H 4.590937 2.495215 0.000000 14 H 1.083580 2.457329 4.773007 0.000000 15 S 3.119278 4.954033 5.970670 3.829816 0.000000 16 O 4.190958 6.306559 7.339001 4.909221 1.428562 17 O 2.097698 3.966345 5.485136 2.530098 1.454807 18 H 1.083746 3.723982 5.573870 1.810170 2.989825 19 H 3.963620 5.589728 5.934701 5.027826 2.778223 16 17 18 19 16 O 0.000000 17 O 2.598659 0.000000 18 H 3.733600 2.192829 0.000000 19 H 3.026591 3.710411 3.707360 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.704095 -1.160936 -0.436342 2 6 0 1.549060 -1.557057 0.150185 3 6 0 0.576930 -0.591030 0.653852 4 6 0 0.890293 0.825714 0.500845 5 6 0 2.135701 1.185862 -0.167983 6 6 0 3.005402 0.244775 -0.606339 7 1 0 -1.255719 -0.417082 1.791552 8 1 0 3.436998 -1.882965 -0.797045 9 1 0 1.313032 -2.612232 0.282535 10 6 0 -0.648648 -1.008517 1.112712 11 6 0 -0.019453 1.791160 0.843056 12 1 0 2.340729 2.249674 -0.293939 13 1 0 3.940534 0.510216 -1.094567 14 1 0 0.109903 2.828675 0.558491 15 16 0 -1.969714 -0.173608 -0.594323 16 8 0 -3.245813 -0.674885 -0.192970 17 8 0 -1.474093 1.193285 -0.545074 18 1 0 -0.856507 1.631951 1.512755 19 1 0 -0.914573 -2.057536 1.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0025584 0.6944056 0.5936215 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4073081496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts exo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009325 -0.000092 0.002562 Ang= 1.11 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) = -0.359725885068E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160614 -0.000220062 0.000075690 2 6 0.000252234 -0.000060999 -0.000097661 3 6 -0.000727414 -0.000176889 -0.000164047 4 6 0.000180343 0.000351906 0.001222572 5 6 0.000191941 -0.000022480 -0.000201474 6 6 -0.000049859 0.000291748 -0.000029513 7 1 0.000101305 -0.000010431 0.000322741 8 1 -0.000000415 -0.000001716 -0.000001019 9 1 -0.000007198 0.000003425 -0.000016889 10 6 0.001180123 -0.000412935 0.000808159 11 6 -0.000278251 -0.000359032 -0.000814535 12 1 0.000037963 -0.000002568 0.000066399 13 1 0.000032856 -0.000003797 0.000083026 14 1 -0.000352038 0.000050759 -0.000313575 15 16 -0.001387595 0.001146396 -0.001574778 16 8 0.000059084 -0.000045627 0.000299507 17 8 0.000374666 -0.000299125 -0.000328579 18 1 0.000472089 -0.000023126 0.000645206 19 1 0.000080781 -0.000205447 0.000018770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574778 RMS 0.000474670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005189270 RMS 0.001063118 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.13760 0.00619 0.00853 0.00957 0.01160 Eigenvalues --- 0.01584 0.01951 0.02279 0.02290 0.02511 Eigenvalues --- 0.02691 0.02809 0.03044 0.03266 0.04856 Eigenvalues --- 0.05056 0.06596 0.07283 0.07836 0.08711 Eigenvalues --- 0.10242 0.10771 0.10950 0.11154 0.11235 Eigenvalues --- 0.11798 0.14330 0.14921 0.15133 0.16545 Eigenvalues --- 0.20711 0.22462 0.25785 0.26264 0.26370 Eigenvalues --- 0.26571 0.27412 0.27466 0.27963 0.28078 Eigenvalues --- 0.29972 0.40848 0.41514 0.42602 0.45699 Eigenvalues --- 0.49758 0.61297 0.63002 0.65932 0.70468 Eigenvalues --- 0.85855 Eigenvectors required to have negative eigenvalues: R16 R19 D19 D17 R7 1 -0.69134 0.26230 -0.25551 -0.21160 0.19046 A29 R9 A28 R6 A25 1 -0.17883 0.16260 -0.16135 -0.15306 0.14625 RFO step: Lambda0=1.446930077D-04 Lambda=-3.94089919D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01957767 RMS(Int)= 0.00028506 Iteration 2 RMS(Cart)= 0.00037890 RMS(Int)= 0.00005211 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55989 -0.00026 0.00000 -0.00058 -0.00058 2.55930 R2 2.73567 -0.00004 0.00000 0.00047 0.00046 2.73614 R3 2.06022 0.00000 0.00000 -0.00010 -0.00010 2.06011 R4 2.75921 0.00026 0.00000 0.00167 0.00167 2.76088 R5 2.05852 0.00000 0.00000 -0.00013 -0.00013 2.05839 R6 2.75717 0.00102 0.00000 0.00015 0.00016 2.75733 R7 2.59581 -0.00062 0.00000 -0.00287 -0.00287 2.59294 R8 2.75672 0.00031 0.00000 -0.00040 -0.00040 2.75632 R9 2.58888 0.00049 0.00000 0.00158 0.00158 2.59045 R10 2.55929 -0.00024 0.00000 -0.00015 -0.00015 2.55915 R11 2.06110 0.00000 0.00000 -0.00008 -0.00008 2.06101 R12 2.05564 -0.00001 0.00000 -0.00025 -0.00025 2.05538 R13 2.05203 0.00015 0.00000 -0.00141 -0.00141 2.05062 R14 2.04654 0.00018 0.00000 -0.00064 -0.00064 2.04589 R15 2.04767 0.00008 0.00000 0.00052 0.00052 2.04819 R16 3.96407 0.00152 0.00000 -0.04346 -0.04346 3.92062 R17 2.04798 0.00003 0.00000 0.00034 0.00034 2.04833 R18 2.69959 0.00004 0.00000 -0.00115 -0.00115 2.69844 R19 2.74919 -0.00053 0.00000 -0.00111 -0.00111 2.74808 A1 2.10861 0.00000 0.00000 0.00015 0.00014 2.10875 A2 2.12092 0.00000 0.00000 0.00012 0.00013 2.12104 A3 2.05366 0.00000 0.00000 -0.00027 -0.00027 2.05339 A4 2.12184 0.00030 0.00000 0.00060 0.00060 2.12244 A5 2.11836 -0.00016 0.00000 0.00005 0.00005 2.11841 A6 2.04283 -0.00014 0.00000 -0.00068 -0.00068 2.04216 A7 2.05247 -0.00024 0.00000 -0.00144 -0.00144 2.05103 A8 2.10386 -0.00098 0.00000 -0.00085 -0.00085 2.10301 A9 2.11972 0.00128 0.00000 0.00270 0.00270 2.12242 A10 2.06141 -0.00041 0.00000 0.00097 0.00095 2.06236 A11 2.11236 0.00234 0.00000 -0.00227 -0.00230 2.11006 A12 2.10304 -0.00190 0.00000 -0.00001 -0.00004 2.10300 A13 2.12361 0.00037 0.00000 0.00021 0.00021 2.12382 A14 2.04230 -0.00018 0.00000 -0.00017 -0.00017 2.04213 A15 2.11725 -0.00019 0.00000 -0.00006 -0.00007 2.11718 A16 2.09795 -0.00001 0.00000 -0.00043 -0.00044 2.09752 A17 2.05847 0.00001 0.00000 0.00006 0.00006 2.05853 A18 2.12675 0.00000 0.00000 0.00038 0.00038 2.12713 A19 2.14372 -0.00008 0.00000 0.00258 0.00254 2.14626 A20 2.12487 -0.00013 0.00000 0.00110 0.00106 2.12594 A21 1.94611 0.00009 0.00000 0.00161 0.00158 1.94769 A22 2.12926 -0.00043 0.00000 0.00146 0.00141 2.13067 A23 1.66527 0.00436 0.00000 0.00800 0.00806 1.67333 A24 2.16969 0.00017 0.00000 -0.00468 -0.00490 2.16479 A25 1.75371 -0.00356 0.00000 -0.02484 -0.02484 1.72887 A26 1.97703 0.00008 0.00000 0.00107 0.00117 1.97820 A27 1.40144 0.00017 0.00000 0.03239 0.03246 1.43390 A28 2.24529 -0.00009 0.00000 0.00122 0.00122 2.24650 A29 2.12520 0.00519 0.00000 0.00364 0.00364 2.12884 D1 -0.01937 0.00017 0.00000 -0.00086 -0.00086 -0.02023 D2 3.14138 0.00038 0.00000 0.00042 0.00042 -3.14138 D3 3.12341 -0.00007 0.00000 -0.00120 -0.00120 3.12221 D4 0.00098 0.00014 0.00000 0.00008 0.00008 0.00106 D5 0.00984 -0.00017 0.00000 -0.00423 -0.00423 0.00561 D6 -3.12850 -0.00022 0.00000 -0.00540 -0.00540 -3.13390 D7 -3.13290 0.00006 0.00000 -0.00391 -0.00391 -3.13680 D8 0.01195 0.00001 0.00000 -0.00508 -0.00508 0.00687 D9 0.00274 0.00013 0.00000 0.00611 0.00611 0.00885 D10 3.01818 0.00085 0.00000 0.00992 0.00991 3.02809 D11 3.12596 -0.00007 0.00000 0.00489 0.00489 3.13085 D12 -0.14178 0.00065 0.00000 0.00870 0.00869 -0.13309 D13 0.02228 -0.00043 0.00000 -0.00638 -0.00637 0.01591 D14 3.04330 -0.00024 0.00000 -0.01876 -0.01875 3.02455 D15 -2.99195 -0.00099 0.00000 -0.00995 -0.00995 -3.00189 D16 0.02907 -0.00080 0.00000 -0.02233 -0.02232 0.00675 D17 2.76395 -0.00058 0.00000 0.00521 0.00521 2.76916 D18 0.04475 -0.00024 0.00000 -0.01074 -0.01075 0.03401 D19 -0.50872 0.00005 0.00000 0.00885 0.00886 -0.49986 D20 3.05527 0.00039 0.00000 -0.00709 -0.00710 3.04817 D21 -0.03240 0.00045 0.00000 0.00161 0.00161 -0.03080 D22 3.11676 0.00033 0.00000 0.00502 0.00502 3.12178 D23 -3.05409 -0.00005 0.00000 0.01408 0.01409 -3.04000 D24 0.09508 -0.00017 0.00000 0.01750 0.01751 0.11258 D25 -2.92525 -0.00125 0.00000 0.02087 0.02087 -2.90437 D26 -1.07622 -0.00273 0.00000 -0.00340 -0.00338 -1.07960 D27 0.35381 0.00043 0.00000 0.04122 0.04119 0.39499 D28 0.09290 -0.00094 0.00000 0.00826 0.00827 0.10118 D29 1.94193 -0.00242 0.00000 -0.01601 -0.01598 1.92595 D30 -2.91123 0.00074 0.00000 0.02861 0.02859 -2.88264 D31 0.01663 -0.00014 0.00000 0.00374 0.00375 0.02038 D32 -3.12835 -0.00009 0.00000 0.00496 0.00496 -3.12339 D33 -3.13286 -0.00002 0.00000 0.00018 0.00019 -3.13267 D34 0.00535 0.00004 0.00000 0.00140 0.00140 0.00675 D35 0.94757 0.00008 0.00000 0.03943 0.03960 0.98718 D36 3.11133 0.00003 0.00000 0.03731 0.03745 -3.13441 D37 -1.21553 0.00053 0.00000 0.04534 0.04502 -1.17050 D38 1.88428 -0.00064 0.00000 -0.06091 -0.06091 1.82337 Item Value Threshold Converged? Maximum Force 0.005189 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.088948 0.001800 NO RMS Displacement 0.019642 0.001200 NO Predicted change in Energy=-1.279216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142532 -0.510993 -0.013350 2 6 0 -3.286325 -0.979916 0.539863 3 6 0 -4.296019 -0.078908 1.090500 4 6 0 -4.034147 1.354465 1.013824 5 6 0 -2.797782 1.795388 0.377858 6 6 0 -1.889976 0.912002 -0.101190 7 1 0 -6.136420 -0.036235 2.227163 8 1 0 -1.381949 -1.185108 -0.407738 9 1 0 -3.485482 -2.048458 0.610740 10 6 0 -5.502662 -0.567255 1.524381 11 6 0 -4.989728 2.265350 1.382971 12 1 0 -2.630131 2.871163 0.313820 13 1 0 -0.959428 1.237094 -0.560978 14 1 0 -4.907221 3.317754 1.137232 15 16 0 -6.869128 0.337695 -0.155331 16 8 0 -8.129312 -0.195970 0.252336 17 8 0 -6.382529 1.703924 -0.048562 18 1 0 -5.811267 2.044268 2.054608 19 1 0 -5.731221 -1.625269 1.502473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354325 0.000000 3 C 2.458188 1.460992 0.000000 4 C 2.848373 2.496640 1.459114 0.000000 5 C 2.429361 2.822629 2.503110 1.458582 0.000000 6 C 1.447901 2.437231 2.862005 2.456928 1.354242 7 H 4.603959 3.443916 2.163539 2.797461 4.233352 8 H 1.090165 2.136984 3.458352 3.937566 3.391918 9 H 2.134667 1.089252 2.183179 3.470360 3.911819 10 C 3.695708 2.460023 1.372124 2.471885 3.770010 11 C 4.214774 3.760873 2.462177 1.370809 2.456774 12 H 3.432750 3.913119 3.475822 2.182118 1.090642 13 H 2.180697 3.397269 3.948681 3.456541 2.138377 14 H 4.860725 4.631859 3.451530 2.152206 2.709978 15 S 4.804284 3.880189 2.889038 3.230769 4.357180 16 O 6.000947 4.914444 3.925603 4.444557 5.692668 17 O 4.783793 4.139532 2.971444 2.601093 3.611179 18 H 4.925995 4.220838 2.780891 2.171915 3.457531 19 H 4.051915 2.705663 2.149595 3.463762 4.644428 6 7 8 9 10 6 C 0.000000 7 H 4.934842 0.000000 8 H 2.179435 5.555863 0.000000 9 H 3.437559 3.699910 2.491491 0.000000 10 C 4.228734 1.085143 4.592941 2.664154 0.000000 11 C 3.693609 2.706447 5.303619 4.633362 2.882144 12 H 2.135035 4.940436 4.304874 5.002246 4.641080 13 H 1.087662 6.016340 2.463548 4.306824 5.314638 14 H 4.052789 3.734718 5.923702 5.576268 3.949396 15 S 5.012456 2.520509 5.700156 4.210659 2.346827 16 O 6.346802 2.810174 6.851350 5.012516 2.941979 17 O 4.562121 2.875352 5.786305 4.786223 2.899409 18 H 4.615844 2.112816 6.009233 4.923864 2.682617 19 H 4.874899 1.792872 4.770620 2.453083 1.082641 11 12 13 14 15 11 C 0.000000 12 H 2.660412 0.000000 13 H 4.591249 2.495336 0.000000 14 H 1.083858 2.462234 4.774740 0.000000 15 S 3.100705 4.960611 5.991496 3.794806 0.000000 16 O 4.146495 6.296990 7.356792 4.848831 1.427954 17 O 2.074700 3.946424 5.467224 2.487386 1.454222 18 H 1.083928 3.719372 5.570742 1.811254 2.985849 19 H 3.962450 5.589951 5.934725 5.024524 2.810048 16 17 18 19 16 O 0.000000 17 O 2.598343 0.000000 18 H 3.693262 2.205788 0.000000 19 H 3.058852 3.730072 3.711706 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719781 -1.138568 -0.450261 2 6 0 1.566881 -1.555030 0.125567 3 6 0 0.584776 -0.606774 0.645932 4 6 0 0.884591 0.815045 0.513430 5 6 0 2.128820 1.197888 -0.144436 6 6 0 3.009943 0.272712 -0.593481 7 1 0 -1.247528 -0.471181 1.788375 8 1 0 3.459817 -1.847503 -0.822036 9 1 0 1.339516 -2.614331 0.238069 10 6 0 -0.632128 -1.045479 1.103540 11 6 0 -0.044156 1.764802 0.851820 12 1 0 2.324923 2.265525 -0.250239 13 1 0 3.946332 0.554815 -1.069508 14 1 0 0.065205 2.804483 0.565725 15 16 0 -1.983050 -0.168473 -0.603348 16 8 0 -3.254836 -0.651996 -0.169966 17 8 0 -1.459385 1.187180 -0.550985 18 1 0 -0.867620 1.591707 1.535081 19 1 0 -0.889112 -2.096997 1.123054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0120714 0.6910837 0.5920313 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3399173599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts exo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006842 -0.000064 -0.001865 Ang= -0.81 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) = -0.372829485792E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024227 0.000027325 -0.000004572 2 6 -0.000031015 0.000000480 0.000014149 3 6 0.000077455 0.000042609 -0.000082146 4 6 0.000078056 -0.000099872 0.000066161 5 6 -0.000036907 0.000016962 0.000019996 6 6 0.000004850 -0.000036463 -0.000012285 7 1 0.000005733 -0.000007256 -0.000005848 8 1 -0.000002099 0.000000512 -0.000003913 9 1 -0.000003285 -0.000000291 -0.000006422 10 6 -0.000122651 0.000036270 -0.000002252 11 6 -0.000206544 0.000036528 -0.000184378 12 1 0.000004597 -0.000000316 0.000008818 13 1 0.000003980 -0.000000264 0.000006393 14 1 -0.000023671 -0.000009062 -0.000007979 15 16 0.000008335 -0.000155890 0.000033940 16 8 0.000009588 -0.000009438 0.000036828 17 8 0.000172230 0.000165026 0.000088673 18 1 0.000050403 -0.000022501 0.000056945 19 1 -0.000013282 0.000015640 -0.000022110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206544 RMS 0.000064278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000362426 RMS 0.000079533 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12617 0.00432 0.00838 0.00946 0.01155 Eigenvalues --- 0.01578 0.01902 0.02264 0.02285 0.02490 Eigenvalues --- 0.02694 0.02784 0.03044 0.03246 0.04854 Eigenvalues --- 0.05019 0.06585 0.07287 0.07837 0.08695 Eigenvalues --- 0.10244 0.10771 0.10950 0.11154 0.11235 Eigenvalues --- 0.11796 0.14335 0.14921 0.15133 0.16546 Eigenvalues --- 0.20701 0.22390 0.25787 0.26264 0.26370 Eigenvalues --- 0.26571 0.27413 0.27465 0.27964 0.28078 Eigenvalues --- 0.29963 0.40845 0.41515 0.42601 0.45703 Eigenvalues --- 0.49757 0.61310 0.63002 0.65940 0.70471 Eigenvalues --- 0.86000 Eigenvectors required to have negative eigenvalues: R16 R19 D19 D17 R7 1 -0.69662 0.26137 -0.24944 -0.20794 0.18770 A29 A28 R9 R6 D27 1 -0.17754 -0.16493 0.16166 -0.15096 0.14022 RFO step: Lambda0=1.741499216D-06 Lambda=-1.26251801D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148803 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55930 0.00003 0.00000 -0.00012 -0.00012 2.55919 R2 2.73614 0.00000 0.00000 0.00016 0.00016 2.73630 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76088 -0.00002 0.00000 0.00020 0.00020 2.76107 R5 2.05839 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75733 -0.00011 0.00000 0.00042 0.00042 2.75774 R7 2.59294 0.00009 0.00000 -0.00041 -0.00041 2.59253 R8 2.75632 -0.00004 0.00000 0.00025 0.00025 2.75657 R9 2.59045 0.00000 0.00000 -0.00047 -0.00047 2.58998 R10 2.55915 0.00003 0.00000 -0.00012 -0.00012 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05538 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05062 -0.00001 0.00000 -0.00009 -0.00009 2.05053 R14 2.04589 -0.00001 0.00000 -0.00007 -0.00007 2.04582 R15 2.04819 -0.00001 0.00000 -0.00017 -0.00017 2.04802 R16 3.92062 -0.00024 0.00000 0.00394 0.00394 3.92455 R17 2.04833 0.00000 0.00000 -0.00005 -0.00005 2.04828 R18 2.69844 0.00001 0.00000 -0.00009 -0.00009 2.69836 R19 2.74808 0.00014 0.00000 -0.00048 -0.00048 2.74760 A1 2.10875 0.00000 0.00000 0.00002 0.00002 2.10877 A2 2.12104 0.00000 0.00000 0.00005 0.00005 2.12109 A3 2.05339 0.00000 0.00000 -0.00007 -0.00007 2.05332 A4 2.12244 -0.00003 0.00000 0.00006 0.00006 2.12250 A5 2.11841 0.00001 0.00000 0.00002 0.00002 2.11844 A6 2.04216 0.00001 0.00000 -0.00008 -0.00008 2.04208 A7 2.05103 0.00002 0.00000 -0.00006 -0.00006 2.05097 A8 2.10301 0.00009 0.00000 -0.00006 -0.00006 2.10295 A9 2.12242 -0.00012 0.00000 0.00015 0.00015 2.12257 A10 2.06236 0.00004 0.00000 -0.00011 -0.00011 2.06226 A11 2.11006 -0.00020 0.00000 0.00015 0.00015 2.11021 A12 2.10300 0.00015 0.00000 -0.00012 -0.00012 2.10288 A13 2.12382 -0.00004 0.00000 0.00006 0.00006 2.12387 A14 2.04213 0.00002 0.00000 -0.00011 -0.00011 2.04202 A15 2.11718 0.00002 0.00000 0.00005 0.00005 2.11724 A16 2.09752 0.00000 0.00000 0.00005 0.00005 2.09757 A17 2.05853 0.00000 0.00000 -0.00009 -0.00009 2.05845 A18 2.12713 0.00000 0.00000 0.00004 0.00004 2.12717 A19 2.14626 0.00000 0.00000 0.00027 0.00027 2.14653 A20 2.12594 0.00001 0.00000 0.00033 0.00033 2.12627 A21 1.94769 0.00000 0.00000 0.00020 0.00020 1.94789 A22 2.13067 0.00007 0.00000 0.00051 0.00051 2.13119 A23 1.67333 -0.00027 0.00000 -0.00048 -0.00048 1.67285 A24 2.16479 -0.00008 0.00000 -0.00047 -0.00047 2.16432 A25 1.72887 0.00019 0.00000 -0.00062 -0.00062 1.72825 A26 1.97820 0.00001 0.00000 0.00015 0.00015 1.97835 A27 1.43390 0.00005 0.00000 -0.00022 -0.00022 1.43369 A28 2.24650 0.00000 0.00000 0.00024 0.00024 2.24675 A29 2.12884 -0.00036 0.00000 -0.00039 -0.00039 2.12845 D1 -0.02023 -0.00002 0.00000 0.00006 0.00006 -0.02018 D2 -3.14138 -0.00003 0.00000 0.00003 0.00003 -3.14136 D3 3.12221 0.00000 0.00000 0.00008 0.00008 3.12229 D4 0.00106 -0.00001 0.00000 0.00005 0.00005 0.00111 D5 0.00561 0.00001 0.00000 -0.00060 -0.00060 0.00501 D6 -3.13390 0.00001 0.00000 -0.00072 -0.00072 -3.13462 D7 -3.13680 -0.00001 0.00000 -0.00062 -0.00062 -3.13743 D8 0.00687 -0.00001 0.00000 -0.00075 -0.00075 0.00613 D9 0.00885 0.00000 0.00000 0.00091 0.00091 0.00975 D10 3.02809 -0.00005 0.00000 0.00117 0.00117 3.02927 D11 3.13085 0.00001 0.00000 0.00093 0.00093 3.13179 D12 -0.13309 -0.00004 0.00000 0.00120 0.00120 -0.13188 D13 0.01591 0.00002 0.00000 -0.00132 -0.00132 0.01459 D14 3.02455 -0.00001 0.00000 -0.00191 -0.00191 3.02264 D15 -3.00189 0.00006 0.00000 -0.00158 -0.00158 -3.00347 D16 0.00675 0.00002 0.00000 -0.00216 -0.00216 0.00459 D17 2.76916 0.00002 0.00000 0.00214 0.00214 2.77130 D18 0.03401 0.00000 0.00000 -0.00040 -0.00040 0.03361 D19 -0.49986 -0.00002 0.00000 0.00240 0.00240 -0.49746 D20 3.04817 -0.00004 0.00000 -0.00013 -0.00013 3.04804 D21 -0.03080 -0.00003 0.00000 0.00084 0.00084 -0.02996 D22 3.12178 -0.00002 0.00000 0.00106 0.00106 3.12284 D23 -3.04000 0.00003 0.00000 0.00140 0.00140 -3.03860 D24 0.11258 0.00004 0.00000 0.00162 0.00162 0.11420 D25 -2.90437 0.00012 0.00000 0.00161 0.00161 -2.90276 D26 -1.07960 0.00019 0.00000 0.00067 0.00067 -1.07893 D27 0.39499 0.00006 0.00000 0.00007 0.00007 0.39507 D28 0.10118 0.00007 0.00000 0.00102 0.00102 0.10219 D29 1.92595 0.00014 0.00000 0.00008 0.00008 1.92603 D30 -2.88264 0.00001 0.00000 -0.00052 -0.00052 -2.88317 D31 0.02038 0.00002 0.00000 0.00013 0.00013 0.02051 D32 -3.12339 0.00001 0.00000 0.00026 0.00026 -3.12313 D33 -3.13267 0.00001 0.00000 -0.00010 -0.00010 -3.13277 D34 0.00675 0.00000 0.00000 0.00003 0.00003 0.00678 D35 0.98718 -0.00005 0.00000 0.00229 0.00229 0.98947 D36 -3.13441 0.00001 0.00000 0.00256 0.00256 -3.13185 D37 -1.17050 0.00000 0.00000 0.00273 0.00273 -1.16777 D38 1.82337 -0.00008 0.00000 -0.00383 -0.00383 1.81954 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.005644 0.001800 NO RMS Displacement 0.001487 0.001200 NO Predicted change in Energy= 2.394974D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142908 -0.510855 -0.014025 2 6 0 -3.286765 -0.979756 0.538924 3 6 0 -4.296026 -0.078813 1.090740 4 6 0 -4.033956 1.354765 1.014399 5 6 0 -2.797066 1.795572 0.379074 6 6 0 -1.889603 0.912184 -0.100436 7 1 0 -6.136254 -0.035801 2.227511 8 1 0 -1.382741 -1.184897 -0.409331 9 1 0 -3.486467 -2.048270 0.608751 10 6 0 -5.502050 -0.567261 1.525538 11 6 0 -4.989593 2.265677 1.382410 12 1 0 -2.628822 2.871321 0.316194 13 1 0 -0.958645 1.237159 -0.559493 14 1 0 -4.907816 3.317829 1.135753 15 16 0 -6.870002 0.336575 -0.155626 16 8 0 -8.129606 -0.195925 0.255184 17 8 0 -6.382225 1.702320 -0.051549 18 1 0 -5.811692 2.044305 2.053224 19 1 0 -5.731021 -1.625140 1.503381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354264 0.000000 3 C 2.458268 1.461098 0.000000 4 C 2.848553 2.496870 1.459334 0.000000 5 C 2.429415 2.822730 2.503332 1.458714 0.000000 6 C 1.447988 2.437269 2.862140 2.457028 1.354177 7 H 4.604017 3.444120 2.163456 2.797315 4.233300 8 H 1.090162 2.136955 3.458448 3.937745 3.391916 9 H 2.134630 1.089256 2.183222 3.470583 3.911924 10 C 3.695574 2.459887 1.371906 2.471993 3.770186 11 C 4.214590 3.760841 2.462263 1.370559 2.456594 12 H 3.432823 3.913221 3.476029 2.182162 1.090640 13 H 2.180726 3.397260 3.948818 3.456661 2.138346 14 H 4.860610 4.631765 3.451592 2.152203 2.710184 15 S 4.804540 3.880041 2.889866 3.232465 4.359288 16 O 6.001017 4.914062 3.925329 4.444705 5.693628 17 O 4.782400 4.138123 2.971444 2.602193 3.612132 18 H 4.925681 4.220581 2.780512 2.171397 3.457256 19 H 4.052000 2.705750 2.149560 3.463953 4.644721 6 7 8 9 10 6 C 0.000000 7 H 4.934781 0.000000 8 H 2.179466 5.556010 0.000000 9 H 3.437616 3.700242 2.491498 0.000000 10 C 4.228750 1.085095 4.592809 2.663919 0.000000 11 C 3.693334 2.706626 5.303412 4.633365 2.882470 12 H 2.135005 4.940301 4.304882 5.002351 4.641314 13 H 1.087669 6.016266 2.463486 4.306822 5.314679 14 H 4.052765 3.734679 5.923511 5.576108 3.949553 15 S 5.013856 2.521189 5.699937 4.209521 2.348303 16 O 6.347600 2.808766 6.851265 5.011480 2.942064 17 O 4.561837 2.876747 5.784364 4.784175 2.900501 18 H 4.615489 2.112476 6.008954 4.923651 2.682277 19 H 4.875114 1.792924 4.770725 2.453044 1.082602 11 12 13 14 15 11 C 0.000000 12 H 2.660237 0.000000 13 H 4.591010 2.495356 0.000000 14 H 1.083767 2.462694 4.774830 0.000000 15 S 3.102084 4.963381 5.993188 3.795485 0.000000 16 O 4.146060 6.298440 7.357997 4.847866 1.427909 17 O 2.076784 3.948396 5.467138 2.488661 1.453966 18 H 1.083902 3.719124 5.570443 1.811245 2.985864 19 H 3.962676 5.590278 5.934962 5.024516 2.810322 16 17 18 19 16 O 0.000000 17 O 2.598223 0.000000 18 H 3.691112 2.207381 0.000000 19 H 3.058409 3.730128 3.711289 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719105 -1.139145 -0.450959 2 6 0 1.565977 -1.555216 0.124551 3 6 0 0.584627 -0.606672 0.646109 4 6 0 0.885149 0.815260 0.514010 5 6 0 2.130058 1.197592 -0.143158 6 6 0 3.010524 0.272117 -0.592681 7 1 0 -1.247483 -0.470153 1.788596 8 1 0 3.458485 -1.848272 -0.823663 9 1 0 1.337689 -2.614439 0.235947 10 6 0 -0.631824 -1.045055 1.104577 11 6 0 -0.043337 1.765311 0.851280 12 1 0 2.327135 2.265167 -0.247750 13 1 0 3.947437 0.553815 -1.067932 14 1 0 0.065656 2.804701 0.564332 15 16 0 -1.983911 -0.168622 -0.603713 16 8 0 -3.255251 -0.650454 -0.167299 17 8 0 -1.458622 1.186225 -0.553947 18 1 0 -0.867454 1.592167 1.533698 19 1 0 -0.889587 -2.096348 1.123782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119292 0.6908814 0.5919547 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3254844790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts exo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000131 -0.000025 0.000130 Ang= 0.02 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) = -0.372780575816E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015897 0.000021194 -0.000005689 2 6 -0.000022035 0.000004729 0.000014081 3 6 0.000063521 0.000027875 -0.000029384 4 6 0.000086244 -0.000073541 -0.000033706 5 6 -0.000025431 0.000003035 0.000024662 6 6 0.000007514 -0.000027820 -0.000006033 7 1 0.000005289 -0.000001978 0.000006408 8 1 -0.000000727 0.000000160 -0.000000912 9 1 -0.000000839 0.000000312 -0.000001317 10 6 -0.000067875 0.000014253 0.000006067 11 6 -0.000129344 0.000002562 -0.000072765 12 1 0.000000631 -0.000000300 0.000000882 13 1 -0.000000327 -0.000000086 0.000000133 14 1 0.000015499 0.000018885 0.000024132 15 16 0.000001823 -0.000087846 0.000000961 16 8 0.000001477 -0.000002417 0.000006144 17 8 0.000049457 0.000099160 0.000047066 18 1 -0.000001492 0.000002674 0.000018014 19 1 0.000000718 -0.000000851 0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129344 RMS 0.000036022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000097495 RMS 0.000026352 Search for a saddle point. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10405 0.00255 0.00769 0.00924 0.01141 Eigenvalues --- 0.01569 0.01891 0.02263 0.02293 0.02529 Eigenvalues --- 0.02690 0.02771 0.03044 0.03230 0.04834 Eigenvalues --- 0.04985 0.06563 0.07295 0.07819 0.08682 Eigenvalues --- 0.10245 0.10772 0.10950 0.11156 0.11236 Eigenvalues --- 0.11884 0.14330 0.14921 0.15130 0.16545 Eigenvalues --- 0.20706 0.22275 0.25787 0.26264 0.26368 Eigenvalues --- 0.26569 0.27413 0.27464 0.27964 0.28078 Eigenvalues --- 0.29963 0.40843 0.41520 0.42603 0.45713 Eigenvalues --- 0.49789 0.61344 0.63003 0.65961 0.70477 Eigenvalues --- 0.86287 Eigenvectors required to have negative eigenvalues: R16 R19 D19 D17 R7 1 -0.69601 0.25345 -0.23449 -0.19607 0.18060 A28 A29 R9 D27 R6 1 -0.17246 -0.17148 0.15467 0.14564 -0.14535 RFO step: Lambda0=2.551785821D-07 Lambda=-2.62420656D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078347 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 0.00002 0.00000 -0.00001 -0.00001 2.55918 R2 2.73630 -0.00001 0.00000 0.00001 0.00001 2.73631 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 -0.00002 0.00000 0.00002 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75774 -0.00005 0.00000 0.00003 0.00003 2.75777 R7 2.59253 0.00005 0.00000 -0.00008 -0.00008 2.59245 R8 2.75657 -0.00003 0.00000 -0.00002 -0.00002 2.75655 R9 2.58998 0.00007 0.00000 0.00001 0.00001 2.58999 R10 2.55902 0.00002 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05539 R13 2.05053 0.00000 0.00000 -0.00003 -0.00003 2.05050 R14 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R15 2.04802 0.00001 0.00000 0.00005 0.00005 2.04807 R16 3.92455 -0.00008 0.00000 0.00036 0.00036 3.92492 R17 2.04828 0.00001 0.00000 0.00002 0.00002 2.04830 R18 2.69836 0.00000 0.00000 -0.00008 -0.00008 2.69828 R19 2.74760 0.00008 0.00000 -0.00003 -0.00003 2.74757 A1 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A4 2.12250 -0.00001 0.00000 -0.00001 -0.00001 2.12249 A5 2.11844 0.00001 0.00000 0.00001 0.00001 2.11845 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00001 0.00000 0.00001 0.00001 2.05098 A8 2.10295 0.00004 0.00000 0.00005 0.00005 2.10300 A9 2.12257 -0.00005 0.00000 -0.00003 -0.00003 2.12254 A10 2.06226 0.00002 0.00000 -0.00001 -0.00001 2.06225 A11 2.11021 -0.00008 0.00000 0.00000 0.00000 2.11022 A12 2.10288 0.00006 0.00000 0.00004 0.00004 2.10293 A13 2.12387 -0.00001 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00001 0.00000 0.00001 0.00001 2.04203 A15 2.11724 0.00001 0.00000 -0.00001 -0.00001 2.11723 A16 2.09757 0.00000 0.00000 0.00001 0.00001 2.09758 A17 2.05845 0.00000 0.00000 -0.00001 -0.00001 2.05844 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14653 0.00000 0.00000 0.00008 0.00008 2.14660 A20 2.12627 0.00000 0.00000 0.00004 0.00004 2.12631 A21 1.94789 0.00000 0.00000 0.00004 0.00004 1.94793 A22 2.13119 0.00002 0.00000 -0.00010 -0.00010 2.13109 A23 1.67285 -0.00006 0.00000 0.00046 0.00046 1.67331 A24 2.16432 -0.00002 0.00000 0.00011 0.00011 2.16443 A25 1.72825 0.00006 0.00000 0.00036 0.00036 1.72861 A26 1.97835 0.00000 0.00000 -0.00007 -0.00007 1.97828 A27 1.43369 0.00001 0.00000 -0.00047 -0.00047 1.43322 A28 2.24675 0.00000 0.00000 0.00025 0.00025 2.24700 A29 2.12845 -0.00010 0.00000 0.00013 0.00013 2.12858 D1 -0.02018 0.00000 0.00000 0.00000 0.00000 -0.02018 D2 -3.14136 0.00000 0.00000 0.00002 0.00002 -3.14134 D3 3.12229 0.00000 0.00000 -0.00003 -0.00003 3.12226 D4 0.00111 0.00000 0.00000 -0.00001 -0.00001 0.00110 D5 0.00501 0.00000 0.00000 0.00014 0.00014 0.00515 D6 -3.13462 0.00000 0.00000 0.00015 0.00015 -3.13447 D7 -3.13743 0.00000 0.00000 0.00017 0.00017 -3.13726 D8 0.00613 0.00000 0.00000 0.00019 0.00019 0.00632 D9 0.00975 0.00000 0.00000 -0.00021 -0.00021 0.00954 D10 3.02927 0.00000 0.00000 -0.00003 -0.00003 3.02923 D11 3.13179 0.00000 0.00000 -0.00023 -0.00023 3.13155 D12 -0.13188 0.00000 0.00000 -0.00006 -0.00006 -0.13194 D13 0.01459 0.00000 0.00000 0.00029 0.00029 0.01487 D14 3.02264 0.00000 0.00000 0.00061 0.00061 3.02325 D15 -3.00347 0.00000 0.00000 0.00010 0.00010 -3.00337 D16 0.00459 0.00000 0.00000 0.00042 0.00042 0.00500 D17 2.77130 -0.00001 0.00000 0.00024 0.00024 2.77154 D18 0.03361 0.00000 0.00000 -0.00024 -0.00024 0.03337 D19 -0.49746 -0.00001 0.00000 0.00043 0.00043 -0.49703 D20 3.04804 0.00000 0.00000 -0.00005 -0.00005 3.04799 D21 -0.02996 0.00000 0.00000 -0.00016 -0.00016 -0.03012 D22 3.12284 0.00000 0.00000 -0.00023 -0.00023 3.12262 D23 -3.03860 0.00001 0.00000 -0.00048 -0.00048 -3.03907 D24 0.11420 0.00001 0.00000 -0.00054 -0.00054 0.11366 D25 -2.90276 0.00000 0.00000 -0.00082 -0.00082 -2.90358 D26 -1.07893 0.00003 0.00000 -0.00010 -0.00010 -1.07903 D27 0.39507 0.00001 0.00000 -0.00035 -0.00035 0.39472 D28 0.10219 -0.00001 0.00000 -0.00050 -0.00050 0.10170 D29 1.92603 0.00003 0.00000 0.00023 0.00023 1.92625 D30 -2.88317 0.00001 0.00000 -0.00002 -0.00002 -2.88319 D31 0.02051 0.00000 0.00000 -0.00005 -0.00005 0.02045 D32 -3.12313 0.00000 0.00000 -0.00007 -0.00007 -3.12320 D33 -3.13277 0.00000 0.00000 0.00001 0.00001 -3.13276 D34 0.00678 0.00000 0.00000 0.00000 0.00000 0.00678 D35 0.98947 -0.00002 0.00000 -0.00213 -0.00213 0.98734 D36 -3.13185 -0.00001 0.00000 -0.00203 -0.00203 -3.13388 D37 -1.16777 -0.00001 0.00000 -0.00218 -0.00218 -1.16996 D38 1.81954 -0.00001 0.00000 0.00218 0.00218 1.82172 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004107 0.001800 NO RMS Displacement 0.000784 0.001200 YES Predicted change in Energy=-3.620604D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142922 -0.510972 -0.013952 2 6 0 -3.286701 -0.979829 0.539184 3 6 0 -4.296012 -0.078813 1.090810 4 6 0 -4.033946 1.354776 1.014309 5 6 0 -2.797188 1.795514 0.378699 6 6 0 -1.889751 0.912072 -0.100764 7 1 0 -6.136306 -0.035498 2.227448 8 1 0 -1.382699 -1.185049 -0.409090 9 1 0 -3.486303 -2.048339 0.609337 10 6 0 -5.501968 -0.567162 1.525778 11 6 0 -4.989371 2.265722 1.382801 12 1 0 -2.629036 2.871259 0.315502 13 1 0 -0.958914 1.237006 -0.560092 14 1 0 -4.907235 3.317997 1.136673 15 16 0 -6.869906 0.337069 -0.156195 16 8 0 -8.129203 -0.197273 0.253010 17 8 0 -6.383417 1.703122 -0.050360 18 1 0 -5.811352 2.044411 2.053798 19 1 0 -5.731028 -1.625022 1.503728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458263 1.461106 0.000000 4 C 2.848563 2.496897 1.459351 0.000000 5 C 2.429427 2.822748 2.503333 1.458705 0.000000 6 C 1.447994 2.437272 2.862131 2.457020 1.354178 7 H 4.604027 3.444160 2.163447 2.797228 4.233224 8 H 1.090161 2.136952 3.458446 3.937751 3.391924 9 H 2.134633 1.089255 2.183226 3.470605 3.911940 10 C 3.695554 2.459892 1.371864 2.471949 3.770127 11 C 4.214644 3.760900 2.462285 1.370564 2.456620 12 H 3.432832 3.913238 3.476037 2.182160 1.090640 13 H 2.180727 3.397257 3.948807 3.456650 2.138343 14 H 4.860697 4.631893 3.451668 2.152172 2.710125 15 S 4.804559 3.880352 2.890140 3.232410 4.358922 16 O 6.000437 4.913666 3.925468 4.445173 5.693627 17 O 4.783862 4.139497 2.972343 2.602860 3.612986 18 H 4.925744 4.220657 2.780590 2.171476 3.457324 19 H 4.052033 2.705800 2.149543 3.463930 4.644693 6 7 8 9 10 6 C 0.000000 7 H 4.934743 0.000000 8 H 2.179469 5.556039 0.000000 9 H 3.437624 3.700314 2.491508 0.000000 10 C 4.228698 1.085077 4.592807 2.663955 0.000000 11 C 3.693370 2.706382 5.303468 4.633419 2.882434 12 H 2.135002 4.940214 4.304884 5.002368 4.641254 13 H 1.087668 6.016231 2.463483 4.306826 5.314623 14 H 4.052769 3.734479 5.923611 5.576261 3.949629 15 S 5.013546 2.521652 5.700021 4.210104 2.349025 16 O 6.347170 2.810020 6.850503 5.010981 2.942638 17 O 4.563040 2.876156 5.785966 4.785596 2.900922 18 H 4.615549 2.112290 6.009010 4.923710 2.682319 19 H 4.875106 1.792932 4.770788 2.453146 1.082600 11 12 13 14 15 11 C 0.000000 12 H 2.660260 0.000000 13 H 4.591043 2.495347 0.000000 14 H 1.083794 2.462537 4.774806 0.000000 15 S 3.102357 4.962820 5.992733 3.795986 0.000000 16 O 4.147447 6.298542 7.357400 4.849645 1.427866 17 O 2.076977 3.948895 5.468302 2.489173 1.453950 18 H 1.083914 3.719205 5.570501 1.811234 2.986573 19 H 3.962646 5.590239 5.934950 5.024619 2.811083 16 17 18 19 16 O 0.000000 17 O 2.598327 0.000000 18 H 3.693294 2.207084 0.000000 19 H 3.058431 3.730595 3.711302 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719083 -1.139293 -0.450971 2 6 0 1.566151 -1.555231 0.125017 3 6 0 0.584816 -0.606542 0.646363 4 6 0 0.885266 0.815376 0.513753 5 6 0 2.129910 1.197534 -0.143999 6 6 0 3.010297 0.271942 -0.593438 7 1 0 -1.247150 -0.469543 1.789006 8 1 0 3.458473 -1.848505 -0.823492 9 1 0 1.338016 -2.614424 0.237000 10 6 0 -0.631468 -1.044764 1.105304 11 6 0 -0.042973 1.765516 0.851472 12 1 0 2.326842 2.265079 -0.249163 13 1 0 3.946992 0.553521 -1.069185 14 1 0 0.066303 2.804983 0.564811 15 16 0 -1.983867 -0.168363 -0.603747 16 8 0 -3.254866 -0.652052 -0.168539 17 8 0 -1.459880 1.186921 -0.552606 18 1 0 -0.866842 1.592552 1.534254 19 1 0 -0.889283 -2.096035 1.124881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111728 0.6908621 0.5919209 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3144392712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts exo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000036 -0.000033 Ang= 0.01 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) = -0.372775055547E-02 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007286 0.000007490 0.000000072 2 6 -0.000009362 0.000001599 0.000001484 3 6 0.000019113 0.000009242 -0.000017457 4 6 0.000024880 -0.000021968 -0.000003472 5 6 -0.000009705 0.000002252 0.000005574 6 6 0.000000934 -0.000010262 -0.000004673 7 1 -0.000002854 0.000002474 -0.000008659 8 1 -0.000001012 0.000000340 -0.000002040 9 1 -0.000001599 0.000000129 -0.000002607 10 6 -0.000025899 0.000004915 0.000009448 11 6 -0.000040768 0.000009207 -0.000022220 12 1 0.000001542 -0.000000161 0.000003511 13 1 0.000001055 -0.000000250 0.000001846 14 1 -0.000002931 0.000002636 0.000008324 15 16 0.000001925 -0.000032719 0.000019816 16 8 0.000004806 -0.000001941 0.000006683 17 8 0.000032218 0.000030620 0.000002407 18 1 0.000002097 -0.000006806 0.000003698 19 1 -0.000001725 0.000003203 -0.000001733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040768 RMS 0.000012678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000106213 RMS 0.000020887 Search for a saddle point. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07515 0.00285 0.00612 0.00904 0.01126 Eigenvalues --- 0.01475 0.01771 0.02161 0.02275 0.02400 Eigenvalues --- 0.02699 0.02754 0.03041 0.03226 0.04810 Eigenvalues --- 0.04949 0.06517 0.07240 0.07777 0.08671 Eigenvalues --- 0.10245 0.10772 0.10950 0.11157 0.11235 Eigenvalues --- 0.11960 0.14297 0.14920 0.15120 0.16542 Eigenvalues --- 0.20694 0.21786 0.25781 0.26264 0.26359 Eigenvalues --- 0.26557 0.27412 0.27463 0.27948 0.28077 Eigenvalues --- 0.29838 0.40827 0.41521 0.42556 0.45692 Eigenvalues --- 0.49797 0.61346 0.63003 0.65971 0.70474 Eigenvalues --- 0.86389 Eigenvectors required to have negative eigenvalues: R16 R19 D19 D17 A28 1 -0.73784 0.24670 -0.22246 -0.19300 -0.17757 R7 D27 R9 A29 R6 1 0.17108 0.15340 0.15007 -0.14338 -0.14142 RFO step: Lambda0=1.204550200D-07 Lambda=-2.62133450D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151092 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00001 0.00000 0.00001 0.00001 2.55919 R2 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 -0.00001 0.00000 -0.00001 -0.00001 2.76107 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75777 -0.00003 0.00000 0.00008 0.00008 2.75785 R7 2.59245 0.00002 0.00000 -0.00005 -0.00005 2.59240 R8 2.75655 -0.00001 0.00000 -0.00002 -0.00002 2.75653 R9 2.58999 0.00001 0.00000 -0.00002 -0.00002 2.58997 R10 2.55902 0.00001 0.00000 0.00001 0.00001 2.55903 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04582 0.00000 0.00000 -0.00004 -0.00004 2.04578 R15 2.04807 0.00000 0.00000 -0.00005 -0.00005 2.04802 R16 3.92492 -0.00004 0.00000 0.00161 0.00161 3.92653 R17 2.04830 0.00000 0.00000 0.00006 0.00006 2.04836 R18 2.69828 0.00000 0.00000 0.00001 0.00001 2.69829 R19 2.74757 0.00003 0.00000 0.00009 0.00009 2.74766 A1 2.10877 0.00000 0.00000 0.00002 0.00002 2.10879 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05332 0.00000 0.00000 -0.00002 -0.00002 2.05330 A4 2.12249 -0.00001 0.00000 -0.00001 -0.00002 2.12248 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00002 0.00002 2.04209 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A8 2.10300 0.00003 0.00000 0.00005 0.00005 2.10305 A9 2.12254 -0.00003 0.00000 -0.00002 -0.00002 2.12251 A10 2.06225 0.00001 0.00000 0.00003 0.00003 2.06228 A11 2.11022 -0.00006 0.00000 -0.00018 -0.00018 2.11004 A12 2.10293 0.00004 0.00000 0.00018 0.00018 2.10310 A13 2.12387 -0.00001 0.00000 -0.00002 -0.00002 2.12385 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11723 0.00000 0.00000 0.00003 0.00003 2.11726 A16 2.09758 0.00000 0.00000 0.00002 0.00002 2.09759 A17 2.05844 0.00000 0.00000 -0.00002 -0.00002 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.14660 0.00000 0.00000 0.00006 0.00006 2.14667 A20 2.12631 0.00000 0.00000 0.00018 0.00018 2.12649 A21 1.94793 0.00000 0.00000 0.00015 0.00015 1.94808 A22 2.13109 0.00002 0.00000 0.00028 0.00028 2.13136 A23 1.67331 -0.00008 0.00000 -0.00017 -0.00017 1.67314 A24 2.16443 -0.00001 0.00000 -0.00010 -0.00010 2.16433 A25 1.72861 0.00006 0.00000 0.00103 0.00103 1.72964 A26 1.97828 0.00000 0.00000 -0.00017 -0.00017 1.97811 A27 1.43322 0.00001 0.00000 -0.00097 -0.00097 1.43225 A28 2.24700 0.00000 0.00000 -0.00007 -0.00007 2.24693 A29 2.12858 -0.00011 0.00000 -0.00066 -0.00066 2.12792 D1 -0.02018 0.00000 0.00000 0.00012 0.00012 -0.02006 D2 -3.14134 -0.00001 0.00000 -0.00010 -0.00010 -3.14144 D3 3.12226 0.00000 0.00000 0.00025 0.00025 3.12251 D4 0.00110 0.00000 0.00000 0.00003 0.00003 0.00113 D5 0.00515 0.00000 0.00000 -0.00079 -0.00079 0.00436 D6 -3.13447 0.00000 0.00000 -0.00091 -0.00091 -3.13538 D7 -3.13726 0.00000 0.00000 -0.00091 -0.00091 -3.13817 D8 0.00632 0.00000 0.00000 -0.00104 -0.00104 0.00527 D9 0.00954 0.00000 0.00000 0.00124 0.00124 0.01078 D10 3.02923 -0.00001 0.00000 0.00142 0.00142 3.03065 D11 3.13155 0.00000 0.00000 0.00145 0.00145 3.13300 D12 -0.13194 -0.00001 0.00000 0.00163 0.00163 -0.13031 D13 0.01487 0.00000 0.00000 -0.00192 -0.00192 0.01295 D14 3.02325 0.00000 0.00000 -0.00167 -0.00167 3.02158 D15 -3.00337 0.00001 0.00000 -0.00210 -0.00210 -3.00547 D16 0.00500 0.00000 0.00000 -0.00185 -0.00185 0.00315 D17 2.77154 0.00001 0.00000 0.00199 0.00199 2.77353 D18 0.03337 0.00000 0.00000 0.00074 0.00074 0.03411 D19 -0.49703 0.00000 0.00000 0.00217 0.00217 -0.49485 D20 3.04799 -0.00001 0.00000 0.00092 0.00092 3.04891 D21 -0.03012 -0.00001 0.00000 0.00134 0.00134 -0.02878 D22 3.12262 0.00000 0.00000 0.00148 0.00148 3.12410 D23 -3.03907 0.00001 0.00000 0.00112 0.00112 -3.03795 D24 0.11366 0.00001 0.00000 0.00126 0.00126 0.11492 D25 -2.90358 0.00002 0.00000 -0.00061 -0.00061 -2.90420 D26 -1.07903 0.00005 0.00000 0.00059 0.00059 -1.07843 D27 0.39472 0.00000 0.00000 -0.00070 -0.00070 0.39402 D28 0.10170 0.00001 0.00000 -0.00037 -0.00037 0.10133 D29 1.92625 0.00004 0.00000 0.00084 0.00084 1.92709 D30 -2.88319 -0.00001 0.00000 -0.00046 -0.00046 -2.88365 D31 0.02045 0.00000 0.00000 0.00003 0.00003 0.02048 D32 -3.12320 0.00000 0.00000 0.00016 0.00016 -3.12304 D33 -3.13276 0.00000 0.00000 -0.00012 -0.00012 -3.13288 D34 0.00678 0.00000 0.00000 0.00001 0.00001 0.00679 D35 0.98734 -0.00001 0.00000 0.00069 0.00069 0.98803 D36 -3.13388 0.00001 0.00000 0.00117 0.00117 -3.13271 D37 -1.16996 0.00000 0.00000 0.00080 0.00080 -1.16915 D38 1.82172 -0.00002 0.00000 -0.00085 -0.00085 1.82087 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004510 0.001800 NO RMS Displacement 0.001511 0.001200 NO Predicted change in Energy=-7.083570D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.143494 -0.510877 -0.014812 2 6 0 -3.287471 -0.979592 0.538044 3 6 0 -4.296106 -0.078503 1.090765 4 6 0 -4.033854 1.355093 1.014246 5 6 0 -2.796486 1.795663 0.379737 6 6 0 -1.889360 0.912089 -0.100084 7 1 0 -6.136048 -0.034160 2.227953 8 1 0 -1.383865 -1.185017 -0.410985 9 1 0 -3.487820 -2.048043 0.606950 10 6 0 -5.501653 -0.566674 1.526986 11 6 0 -4.989602 2.265980 1.381994 12 1 0 -2.627568 2.871358 0.317798 13 1 0 -0.957998 1.236858 -0.558469 14 1 0 -4.907368 3.318362 1.136471 15 16 0 -6.869475 0.335464 -0.156038 16 8 0 -8.128479 -0.198736 0.254274 17 8 0 -6.383418 1.701863 -0.052031 18 1 0 -5.812378 2.044375 2.051967 19 1 0 -5.730814 -1.624512 1.505855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354263 0.000000 3 C 2.458249 1.461098 0.000000 4 C 2.848555 2.496919 1.459393 0.000000 5 C 2.429443 2.822793 2.503381 1.458692 0.000000 6 C 1.447994 2.437289 2.862135 2.456997 1.354181 7 H 4.604101 3.444419 2.163458 2.796842 4.232827 8 H 1.090162 2.136954 3.458436 3.937751 3.391931 9 H 2.134639 1.089255 2.183230 3.470645 3.911987 10 C 3.695605 2.459901 1.371840 2.471948 3.770245 11 C 4.214539 3.760750 2.462184 1.370551 2.456721 12 H 3.432852 3.913284 3.476087 2.182142 1.090638 13 H 2.180720 3.397268 3.948811 3.456632 2.138348 14 H 4.860816 4.631910 3.451727 2.152299 2.710550 15 S 4.803243 3.878386 2.889311 3.232639 4.359871 16 O 5.999157 4.911784 3.924443 4.444985 5.694165 17 O 4.782736 4.138028 2.971962 2.603392 3.614043 18 H 4.925607 4.220367 2.780216 2.171434 3.457429 19 H 4.052343 2.706013 2.149612 3.464015 4.644999 6 7 8 9 10 6 C 0.000000 7 H 4.934521 0.000000 8 H 2.179459 5.556232 0.000000 9 H 3.437638 3.700876 2.491512 0.000000 10 C 4.228801 1.085073 4.592849 2.663915 0.000000 11 C 3.693383 2.705666 5.303348 4.633232 2.882213 12 H 2.135020 4.939652 4.304893 5.002415 4.641398 13 H 1.087671 6.015965 2.463452 4.306829 5.314758 14 H 4.053096 3.733683 5.923692 5.576183 3.949580 15 S 5.013698 2.521499 5.698138 4.207000 2.348907 16 O 6.347133 2.809320 6.848732 5.007996 2.942004 17 O 4.563179 2.876334 5.784329 4.783361 2.901218 18 H 4.615568 2.110934 6.008897 4.923366 2.681368 19 H 4.875464 1.793004 4.771100 2.453249 1.082581 11 12 13 14 15 11 C 0.000000 12 H 2.660489 0.000000 13 H 4.591113 2.495375 0.000000 14 H 1.083767 2.463236 4.775249 0.000000 15 S 3.102637 4.964782 5.993331 3.797121 0.000000 16 O 4.147183 6.299963 7.357803 4.850134 1.427871 17 O 2.077831 3.951064 5.468811 2.490849 1.454000 18 H 1.083944 3.719444 5.570590 1.811137 2.985485 19 H 3.962407 5.590570 5.935372 5.024591 2.810684 16 17 18 19 16 O 0.000000 17 O 2.598333 0.000000 18 H 3.691554 2.206856 0.000000 19 H 3.057464 3.730640 3.710206 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717863 -1.140381 -0.451143 2 6 0 1.564467 -1.555379 0.124601 3 6 0 0.584247 -0.605900 0.646582 4 6 0 0.885619 0.815816 0.513452 5 6 0 2.131134 1.196952 -0.143215 6 6 0 3.010777 0.270607 -0.592571 7 1 0 -1.247380 -0.466503 1.789500 8 1 0 3.456328 -1.850195 -0.824355 9 1 0 1.335030 -2.614383 0.235712 10 6 0 -0.631885 -1.043117 1.106810 11 6 0 -0.042498 1.766476 0.849983 12 1 0 2.329393 2.264336 -0.247503 13 1 0 3.948190 0.551388 -1.067384 14 1 0 0.067440 2.805908 0.563545 15 16 0 -1.983616 -0.168801 -0.603675 16 8 0 -3.254601 -0.651504 -0.167313 17 8 0 -1.459377 1.186522 -0.554826 18 1 0 -0.867331 1.593876 1.531740 19 1 0 -0.890332 -2.094189 1.127671 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111268 0.6909578 0.5920145 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3188788783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts exo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000323 0.000025 0.000153 Ang= 0.04 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) = -0.372766787370E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012439 -0.000011579 -0.000002794 2 6 0.000012932 -0.000004137 -0.000001993 3 6 -0.000004140 -0.000017730 0.000025754 4 6 -0.000046899 0.000037767 0.000014645 5 6 0.000015513 0.000000009 -0.000006318 6 6 -0.000002222 0.000016801 0.000010070 7 1 0.000014688 -0.000014213 0.000031188 8 1 0.000002065 -0.000000948 0.000004515 9 1 0.000003976 -0.000000522 0.000006754 10 6 0.000010422 0.000014378 -0.000042231 11 6 0.000034605 -0.000020403 0.000030083 12 1 -0.000002903 0.000000310 -0.000007144 13 1 -0.000002505 0.000000766 -0.000004649 14 1 0.000002251 -0.000006475 -0.000019024 15 16 -0.000015951 0.000069322 -0.000026974 16 8 -0.000005171 0.000002526 -0.000002068 17 8 -0.000014912 -0.000066865 -0.000011292 18 1 0.000008459 0.000005336 -0.000001037 19 1 0.000002230 -0.000004343 0.000002513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069322 RMS 0.000020244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000156688 RMS 0.000029793 Search for a saddle point. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10758 0.00553 0.00684 0.00921 0.01135 Eigenvalues --- 0.01567 0.01934 0.02242 0.02278 0.02428 Eigenvalues --- 0.02712 0.02850 0.03041 0.03261 0.04808 Eigenvalues --- 0.05059 0.06559 0.07243 0.07893 0.08679 Eigenvalues --- 0.10248 0.10772 0.10950 0.11158 0.11236 Eigenvalues --- 0.12018 0.14310 0.14921 0.15130 0.16544 Eigenvalues --- 0.20760 0.22763 0.25792 0.26265 0.26365 Eigenvalues --- 0.26570 0.27414 0.27467 0.27976 0.28078 Eigenvalues --- 0.29867 0.40870 0.41533 0.42586 0.45715 Eigenvalues --- 0.49803 0.61489 0.63004 0.65995 0.70501 Eigenvalues --- 0.86952 Eigenvectors required to have negative eigenvalues: R16 R19 D19 D17 R7 1 -0.74539 0.25142 -0.21879 -0.19154 0.17208 D27 A29 A28 R9 R6 1 0.16930 -0.16733 -0.15781 0.15507 -0.14291 RFO step: Lambda0=1.330503295D-07 Lambda=-3.64154669D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089677 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 -0.00001 0.00000 -0.00001 -0.00001 2.55917 R2 2.73631 0.00000 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00001 0.00000 0.00002 0.00002 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00003 0.00000 -0.00001 -0.00001 2.75784 R7 2.59240 -0.00003 0.00000 0.00001 0.00001 2.59242 R8 2.75653 0.00001 0.00000 0.00004 0.00004 2.75657 R9 2.58997 -0.00003 0.00000 -0.00003 -0.00003 2.58993 R10 2.55903 -0.00001 0.00000 -0.00002 -0.00002 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04578 0.00000 0.00000 0.00002 0.00002 2.04580 R15 2.04802 0.00000 0.00000 0.00002 0.00002 2.04804 R16 3.92653 0.00005 0.00000 -0.00064 -0.00064 3.92589 R17 2.04836 -0.00001 0.00000 -0.00005 -0.00005 2.04830 R18 2.69829 0.00000 0.00000 0.00000 0.00000 2.69828 R19 2.74766 -0.00006 0.00000 -0.00013 -0.00013 2.74753 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00000 0.00001 2.05331 A4 2.12248 0.00001 0.00000 0.00001 0.00001 2.12248 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00001 0.00001 2.05098 A8 2.10305 -0.00003 0.00000 -0.00002 -0.00002 2.10303 A9 2.12251 0.00003 0.00000 0.00000 0.00000 2.12251 A10 2.06228 -0.00002 0.00000 -0.00003 -0.00003 2.06225 A11 2.11004 0.00008 0.00000 0.00013 0.00013 2.11016 A12 2.10310 -0.00007 0.00000 -0.00012 -0.00012 2.10298 A13 2.12385 0.00001 0.00000 0.00001 0.00001 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11726 -0.00001 0.00000 -0.00001 -0.00001 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14667 0.00000 0.00000 -0.00004 -0.00004 2.14663 A20 2.12649 -0.00001 0.00000 -0.00012 -0.00012 2.12637 A21 1.94808 0.00000 0.00000 -0.00012 -0.00012 1.94796 A22 2.13136 -0.00003 0.00000 -0.00015 -0.00015 2.13122 A23 1.67314 0.00010 0.00000 -0.00008 -0.00008 1.67305 A24 2.16433 0.00002 0.00000 0.00004 0.00004 2.16438 A25 1.72964 -0.00008 0.00000 -0.00069 -0.00069 1.72896 A26 1.97811 0.00001 0.00000 0.00012 0.00012 1.97823 A27 1.43225 0.00000 0.00000 0.00068 0.00068 1.43293 A28 2.24693 -0.00001 0.00000 0.00002 0.00002 2.24696 A29 2.12792 0.00016 0.00000 0.00033 0.00033 2.12825 D1 -0.02006 0.00000 0.00000 -0.00007 -0.00007 -0.02013 D2 -3.14144 0.00001 0.00000 0.00009 0.00009 -3.14134 D3 3.12251 0.00000 0.00000 -0.00017 -0.00017 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00436 0.00000 0.00000 0.00048 0.00048 0.00484 D6 -3.13538 0.00000 0.00000 0.00057 0.00057 -3.13481 D7 -3.13817 0.00000 0.00000 0.00057 0.00057 -3.13760 D8 0.00527 0.00001 0.00000 0.00066 0.00066 0.00593 D9 0.01078 0.00000 0.00000 -0.00073 -0.00073 0.01005 D10 3.03065 0.00001 0.00000 -0.00086 -0.00086 3.02979 D11 3.13300 -0.00001 0.00000 -0.00088 -0.00088 3.13212 D12 -0.13031 0.00000 0.00000 -0.00101 -0.00101 -0.13133 D13 0.01295 0.00000 0.00000 0.00111 0.00111 0.01407 D14 3.02158 0.00000 0.00000 0.00089 0.00089 3.02247 D15 -3.00547 -0.00001 0.00000 0.00124 0.00124 -3.00423 D16 0.00315 -0.00001 0.00000 0.00102 0.00102 0.00417 D17 2.77353 -0.00004 0.00000 -0.00136 -0.00136 2.77217 D18 0.03411 0.00000 0.00000 -0.00049 -0.00049 0.03362 D19 -0.49485 -0.00003 0.00000 -0.00149 -0.00149 -0.49635 D20 3.04891 0.00001 0.00000 -0.00062 -0.00062 3.04828 D21 -0.02878 0.00001 0.00000 -0.00076 -0.00076 -0.02953 D22 3.12410 0.00000 0.00000 -0.00088 -0.00088 3.12322 D23 -3.03795 -0.00001 0.00000 -0.00056 -0.00056 -3.03851 D24 0.11492 -0.00001 0.00000 -0.00068 -0.00068 0.11425 D25 -2.90420 -0.00002 0.00000 0.00049 0.00049 -2.90371 D26 -1.07843 -0.00006 0.00000 -0.00044 -0.00044 -1.07887 D27 0.39402 0.00000 0.00000 0.00033 0.00033 0.39435 D28 0.10133 -0.00002 0.00000 0.00027 0.00027 0.10159 D29 1.92709 -0.00005 0.00000 -0.00066 -0.00066 1.92643 D30 -2.88365 0.00001 0.00000 0.00011 0.00011 -2.88354 D31 0.02048 0.00000 0.00000 -0.00004 -0.00004 0.02044 D32 -3.12304 0.00000 0.00000 -0.00014 -0.00014 -3.12318 D33 -3.13288 0.00000 0.00000 0.00008 0.00008 -3.13280 D34 0.00679 0.00000 0.00000 -0.00001 -0.00001 0.00677 D35 0.98803 0.00003 0.00000 0.00045 0.00045 0.98849 D36 -3.13271 0.00000 0.00000 0.00012 0.00012 -3.13259 D37 -1.16915 0.00001 0.00000 0.00038 0.00038 -1.16877 D38 1.82087 0.00001 0.00000 -0.00046 -0.00046 1.82041 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002759 0.001800 NO RMS Displacement 0.000897 0.001200 YES Predicted change in Energy=-1.155524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.143109 -0.510901 -0.014291 2 6 0 -3.286966 -0.979739 0.538692 3 6 0 -4.296029 -0.078729 1.090786 4 6 0 -4.033914 1.354887 1.014330 5 6 0 -2.796879 1.795594 0.379219 6 6 0 -1.889563 0.912127 -0.100416 7 1 0 -6.136127 -0.035129 2.227724 8 1 0 -1.383102 -1.184974 -0.409851 9 1 0 -3.486846 -2.048231 0.608320 10 6 0 -5.501823 -0.567027 1.526207 11 6 0 -4.989499 2.265782 1.382418 12 1 0 -2.628431 2.871323 0.316572 13 1 0 -0.958517 1.237018 -0.559355 14 1 0 -4.907374 3.318084 1.136467 15 16 0 -6.869961 0.336378 -0.156092 16 8 0 -8.129190 -0.197276 0.254235 17 8 0 -6.383092 1.702376 -0.051610 18 1 0 -5.811906 2.044305 2.052841 19 1 0 -5.730930 -1.624876 1.504425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458258 1.461107 0.000000 4 C 2.848573 2.496926 1.459385 0.000000 5 C 2.429440 2.822780 2.503371 1.458714 0.000000 6 C 1.448003 2.437284 2.862138 2.457018 1.354172 7 H 4.604040 3.444247 2.163444 2.797100 4.233095 8 H 1.090162 2.136950 3.458444 3.937765 3.391928 9 H 2.134633 1.089255 2.183229 3.470640 3.911973 10 C 3.695571 2.459900 1.371847 2.471948 3.770183 11 C 4.214582 3.760837 2.462251 1.370533 2.456638 12 H 3.432848 3.913270 3.476075 2.182161 1.090639 13 H 2.180727 3.397263 3.948815 3.456652 2.138340 14 H 4.860712 4.631882 3.451690 2.152206 2.710275 15 S 4.804281 3.879786 2.890007 3.232710 4.359572 16 O 6.000302 4.913277 3.925174 4.445024 5.693918 17 O 4.783037 4.138622 2.972076 2.603001 3.613203 18 H 4.925665 4.220522 2.780414 2.171418 3.457348 19 H 4.052147 2.705883 2.149560 3.463963 4.644820 6 7 8 9 10 6 C 0.000000 7 H 4.934656 0.000000 8 H 2.179469 5.556095 0.000000 9 H 3.437636 3.700505 2.491511 0.000000 10 C 4.228737 1.085073 4.592825 2.663947 0.000000 11 C 3.693342 2.706195 5.303399 4.633347 2.882353 12 H 2.135006 4.940030 4.304890 5.002400 4.641320 13 H 1.087670 6.016129 2.463467 4.306829 5.314675 14 H 4.052861 3.734262 5.923607 5.576215 3.949602 15 S 5.013876 2.521727 5.699520 4.209056 2.349058 16 O 6.347401 2.809493 6.850274 5.010266 2.942395 17 O 4.562749 2.876679 5.784896 4.784434 2.901092 18 H 4.615529 2.111812 6.008943 4.923555 2.681893 19 H 4.875243 1.792943 4.770909 2.453191 1.082593 11 12 13 14 15 11 C 0.000000 12 H 2.660329 0.000000 13 H 4.591040 2.495358 0.000000 14 H 1.083778 2.462804 4.774947 0.000000 15 S 3.102539 4.963863 5.993241 3.796449 0.000000 16 O 4.146940 6.299090 7.357831 4.849349 1.427870 17 O 2.077490 3.949618 5.468124 2.489937 1.453928 18 H 1.083915 3.719288 5.570517 1.811196 2.985947 19 H 3.962553 5.590376 5.935111 5.024588 2.810912 16 17 18 19 16 O 0.000000 17 O 2.598283 0.000000 18 H 3.691812 2.207235 0.000000 19 H 3.058213 3.730572 3.710823 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718703 -1.139592 -0.451127 2 6 0 1.565579 -1.555293 0.124640 3 6 0 0.584631 -0.606410 0.646364 4 6 0 0.885395 0.815479 0.513784 5 6 0 2.130431 1.197376 -0.143396 6 6 0 3.010558 0.271587 -0.592923 7 1 0 -1.247182 -0.468762 1.789170 8 1 0 3.457773 -1.848952 -0.824002 9 1 0 1.336966 -2.614437 0.236110 10 6 0 -0.631596 -1.044338 1.105685 11 6 0 -0.042858 1.765732 0.851015 12 1 0 2.327862 2.264881 -0.248023 13 1 0 3.947546 0.552952 -1.068225 14 1 0 0.066614 2.805206 0.564513 15 16 0 -1.983949 -0.168568 -0.603771 16 8 0 -3.254970 -0.651289 -0.167542 17 8 0 -1.459351 1.186506 -0.553980 18 1 0 -0.867237 1.592757 1.533182 19 1 0 -0.889647 -2.095539 1.125538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113281 0.6908536 0.5919399 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3155823705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts exo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 -0.000014 -0.000091 Ang= -0.03 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) = -0.372778150518E-02 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001280 0.000001849 -0.000000743 2 6 -0.000001898 0.000000499 0.000001363 3 6 0.000002364 0.000003136 -0.000003278 4 6 0.000009530 -0.000005962 -0.000002194 5 6 -0.000002546 -0.000000023 0.000001654 6 6 0.000000907 -0.000002565 -0.000000516 7 1 0.000000057 0.000000262 -0.000000304 8 1 0.000000075 0.000000051 0.000000175 9 1 0.000000092 0.000000028 0.000000139 10 6 -0.000004091 -0.000000380 0.000001172 11 6 -0.000012574 0.000000918 -0.000005436 12 1 -0.000000048 -0.000000031 -0.000000044 13 1 -0.000000063 -0.000000023 -0.000000076 14 1 0.000001767 0.000001931 0.000002100 15 16 -0.000001454 -0.000010800 0.000000058 16 8 0.000000145 -0.000000369 0.000000851 17 8 0.000006160 0.000011329 0.000003359 18 1 0.000000377 0.000000213 0.000002123 19 1 -0.000000080 -0.000000062 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012574 RMS 0.000003519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010867 RMS 0.000002507 Search for a saddle point. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08913 0.00508 0.00669 0.00919 0.01136 Eigenvalues --- 0.01580 0.01948 0.02271 0.02280 0.02452 Eigenvalues --- 0.02720 0.02879 0.03041 0.03267 0.04798 Eigenvalues --- 0.05046 0.06541 0.07241 0.07886 0.08673 Eigenvalues --- 0.10249 0.10772 0.10950 0.11159 0.11236 Eigenvalues --- 0.12052 0.14303 0.14921 0.15129 0.16543 Eigenvalues --- 0.20764 0.22714 0.25792 0.26265 0.26365 Eigenvalues --- 0.26570 0.27413 0.27466 0.27978 0.28078 Eigenvalues --- 0.29867 0.40869 0.41532 0.42583 0.45717 Eigenvalues --- 0.49803 0.61507 0.63004 0.65998 0.70504 Eigenvalues --- 0.87049 Eigenvectors required to have negative eigenvalues: R16 R19 D19 D17 D27 1 -0.74809 0.24129 -0.23617 -0.21343 0.18001 R7 A28 R9 A29 R6 1 0.16613 -0.15833 0.15018 -0.14634 -0.13893 RFO step: Lambda0=2.291232634D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R7 2.59242 0.00000 0.00000 -0.00001 -0.00001 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 0.00001 0.00000 0.00000 0.00000 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92589 -0.00001 0.00000 0.00011 0.00011 3.92600 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R19 2.74753 0.00001 0.00000 0.00000 0.00000 2.74753 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12251 0.00000 0.00000 0.00001 0.00001 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11016 -0.00001 0.00000 -0.00001 -0.00001 2.11016 A12 2.10298 0.00000 0.00000 0.00001 0.00001 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A20 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13122 0.00000 0.00000 0.00000 0.00000 2.13122 A23 1.67305 -0.00001 0.00000 0.00000 0.00000 1.67305 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72896 0.00001 0.00000 0.00006 0.00006 1.72902 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 1.43293 0.00000 0.00000 -0.00004 -0.00004 1.43289 A28 2.24696 0.00000 0.00000 0.00001 0.00001 2.24697 A29 2.12825 -0.00001 0.00000 -0.00002 -0.00002 2.12824 D1 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D2 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D6 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D7 -3.13760 0.00000 0.00000 0.00001 0.00001 -3.13760 D8 0.00593 0.00000 0.00000 0.00001 0.00001 0.00594 D9 0.01005 0.00000 0.00000 0.00000 0.00000 0.01005 D10 3.02979 0.00000 0.00000 0.00003 0.00003 3.02983 D11 3.13212 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.13133 0.00000 0.00000 0.00003 0.00003 -0.13130 D13 0.01407 0.00000 0.00000 0.00000 0.00000 0.01406 D14 3.02247 0.00000 0.00000 0.00001 0.00001 3.02248 D15 -3.00423 0.00000 0.00000 -0.00004 -0.00004 -3.00427 D16 0.00417 0.00000 0.00000 -0.00003 -0.00003 0.00415 D17 2.77217 0.00000 0.00000 0.00007 0.00007 2.77224 D18 0.03362 0.00000 0.00000 -0.00002 -0.00002 0.03360 D19 -0.49635 0.00000 0.00000 0.00011 0.00011 -0.49624 D20 3.04828 0.00000 0.00000 0.00001 0.00001 3.04830 D21 -0.02953 0.00000 0.00000 0.00001 0.00001 -0.02953 D22 3.12322 0.00000 0.00000 0.00000 0.00000 3.12323 D23 -3.03851 0.00000 0.00000 0.00000 0.00000 -3.03851 D24 0.11425 0.00000 0.00000 -0.00001 -0.00001 0.11424 D25 -2.90371 0.00000 0.00000 -0.00008 -0.00008 -2.90379 D26 -1.07887 0.00000 0.00000 -0.00001 -0.00001 -1.07888 D27 0.39435 0.00000 0.00000 -0.00006 -0.00006 0.39429 D28 0.10159 0.00000 0.00000 -0.00007 -0.00007 0.10152 D29 1.92643 0.00000 0.00000 0.00000 0.00000 1.92643 D30 -2.88354 0.00000 0.00000 -0.00005 -0.00005 -2.88358 D31 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D32 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98849 0.00000 0.00000 -0.00003 -0.00003 0.98846 D36 -3.13259 0.00000 0.00000 -0.00002 -0.00002 -3.13260 D37 -1.16877 0.00000 0.00000 -0.00003 -0.00003 -1.16880 D38 1.82041 0.00000 0.00000 0.00001 0.00001 1.82042 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy= 1.805200D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,17) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4945 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6111 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1582 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9035 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4918 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9991 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9392 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9929 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8321 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6101 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1097 -DE/DX = 0.0 ! ! A23 A(4,11,17) 95.8589 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0096 -DE/DX = 0.0 ! ! A25 A(14,11,17) 99.0619 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3444 -DE/DX = 0.0 ! ! A27 A(17,11,18) 82.1006 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7411 -DE/DX = 0.0 ! ! A29 A(11,17,15) 121.9398 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1533 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9856 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8971 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.277 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6116 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7714 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.34 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.576 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5944 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4572 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5244 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8059 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1747 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1297 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2392 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8338 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9261 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4386 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6537 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6922 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9474 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0938 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5459 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3702 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -61.8147 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5944 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.821 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 110.3764 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2145 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1709 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9449 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4961 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 56.6361 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) -179.484 -DE/DX = 0.0 ! ! D37 D(18,11,17,15) -66.9657 -DE/DX = 0.0 ! ! D38 D(16,15,17,11) 104.3018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.143109 -0.510901 -0.014291 2 6 0 -3.286966 -0.979739 0.538692 3 6 0 -4.296029 -0.078729 1.090786 4 6 0 -4.033914 1.354887 1.014330 5 6 0 -2.796879 1.795594 0.379219 6 6 0 -1.889563 0.912127 -0.100416 7 1 0 -6.136127 -0.035129 2.227724 8 1 0 -1.383102 -1.184974 -0.409851 9 1 0 -3.486846 -2.048231 0.608320 10 6 0 -5.501823 -0.567027 1.526207 11 6 0 -4.989499 2.265782 1.382418 12 1 0 -2.628431 2.871323 0.316572 13 1 0 -0.958517 1.237018 -0.559355 14 1 0 -4.907374 3.318084 1.136467 15 16 0 -6.869961 0.336378 -0.156092 16 8 0 -8.129190 -0.197276 0.254235 17 8 0 -6.383092 1.702376 -0.051610 18 1 0 -5.811906 2.044305 2.052841 19 1 0 -5.730930 -1.624876 1.504425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458258 1.461107 0.000000 4 C 2.848573 2.496926 1.459385 0.000000 5 C 2.429440 2.822780 2.503371 1.458714 0.000000 6 C 1.448003 2.437284 2.862138 2.457018 1.354172 7 H 4.604040 3.444247 2.163444 2.797100 4.233095 8 H 1.090162 2.136950 3.458444 3.937765 3.391928 9 H 2.134633 1.089255 2.183229 3.470640 3.911973 10 C 3.695571 2.459900 1.371847 2.471948 3.770183 11 C 4.214582 3.760837 2.462251 1.370533 2.456638 12 H 3.432848 3.913270 3.476075 2.182161 1.090639 13 H 2.180727 3.397263 3.948815 3.456652 2.138340 14 H 4.860712 4.631882 3.451690 2.152206 2.710275 15 S 4.804281 3.879786 2.890007 3.232710 4.359572 16 O 6.000302 4.913277 3.925174 4.445024 5.693918 17 O 4.783037 4.138622 2.972076 2.603001 3.613203 18 H 4.925665 4.220522 2.780414 2.171418 3.457348 19 H 4.052147 2.705883 2.149560 3.463963 4.644820 6 7 8 9 10 6 C 0.000000 7 H 4.934656 0.000000 8 H 2.179469 5.556095 0.000000 9 H 3.437636 3.700505 2.491511 0.000000 10 C 4.228737 1.085073 4.592825 2.663947 0.000000 11 C 3.693342 2.706195 5.303399 4.633347 2.882353 12 H 2.135006 4.940030 4.304890 5.002400 4.641320 13 H 1.087670 6.016129 2.463467 4.306829 5.314675 14 H 4.052861 3.734262 5.923607 5.576215 3.949602 15 S 5.013876 2.521727 5.699520 4.209056 2.349058 16 O 6.347401 2.809493 6.850274 5.010266 2.942395 17 O 4.562749 2.876679 5.784896 4.784434 2.901092 18 H 4.615529 2.111812 6.008943 4.923555 2.681893 19 H 4.875243 1.792943 4.770909 2.453191 1.082593 11 12 13 14 15 11 C 0.000000 12 H 2.660329 0.000000 13 H 4.591040 2.495358 0.000000 14 H 1.083778 2.462804 4.774947 0.000000 15 S 3.102539 4.963863 5.993241 3.796449 0.000000 16 O 4.146940 6.299090 7.357831 4.849349 1.427870 17 O 2.077490 3.949618 5.468124 2.489937 1.453928 18 H 1.083915 3.719288 5.570517 1.811196 2.985947 19 H 3.962553 5.590376 5.935111 5.024588 2.810912 16 17 18 19 16 O 0.000000 17 O 2.598283 0.000000 18 H 3.691812 2.207235 0.000000 19 H 3.058213 3.730572 3.710823 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718703 -1.139592 -0.451127 2 6 0 1.565579 -1.555293 0.124640 3 6 0 0.584631 -0.606410 0.646364 4 6 0 0.885395 0.815479 0.513784 5 6 0 2.130431 1.197376 -0.143396 6 6 0 3.010558 0.271587 -0.592923 7 1 0 -1.247182 -0.468762 1.789170 8 1 0 3.457773 -1.848952 -0.824002 9 1 0 1.336966 -2.614437 0.236110 10 6 0 -0.631596 -1.044338 1.105685 11 6 0 -0.042858 1.765732 0.851015 12 1 0 2.327862 2.264881 -0.248023 13 1 0 3.947546 0.552952 -1.068225 14 1 0 0.066614 2.805206 0.564513 15 16 0 -1.983949 -0.168568 -0.603771 16 8 0 -3.254970 -0.651289 -0.167542 17 8 0 -1.459351 1.186506 -0.553980 18 1 0 -0.867237 1.592757 1.533182 19 1 0 -0.889647 -2.095539 1.125538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113281 0.6908536 0.5919399 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259794 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795490 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142547 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069780 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221139 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543454 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089164 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852234 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801852 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633179 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638804 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852404 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.055103 2 C -0.259794 3 C 0.204510 4 C -0.142547 5 C -0.069780 6 C -0.221139 7 H 0.178583 8 H 0.141273 9 H 0.160587 10 C -0.543454 11 C -0.089164 12 H 0.143322 13 H 0.154486 14 H 0.147766 15 S 1.198148 16 O -0.633179 17 O -0.638804 18 H 0.147596 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086170 2 C -0.099207 3 C 0.204510 4 C -0.142547 5 C 0.073542 6 C -0.066653 10 C -0.188179 11 C 0.206198 15 S 1.198148 16 O -0.633179 17 O -0.638804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373155823705D+02 E-N=-6.031479278891D+02 KE=-3.430472071610D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C8H8O2S1|GCF14|02-Mar-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-2.1431091668,-0.5109005361,-0. 01429141|C,-3.286966293,-0.9797388971,0.5386917849|C,-4.2960291705,-0. 0787289142,1.0907859348|C,-4.0339141463,1.3548870818,1.014330256|C,-2. 7968785119,1.7955935089,0.3792189392|C,-1.8895632072,0.9121274997,-0.1 004157153|H,-6.1361268122,-0.0351288036,2.2277244576|H,-1.3831022594,- 1.1849736396,-0.4098513093|H,-3.4868459161,-2.0482313544,0.6083204857| C,-5.5018228263,-0.5670273131,1.5262069738|C,-4.9894989851,2.265782014 ,1.3824177076|H,-2.6284307076,2.8713230085,0.3165722225|H,-0.958517285 6,1.2370180921,-0.5593547829|H,-4.9073740615,3.3180835774,1.1364671156 |S,-6.869961031,0.3363777939,-0.1560917527|O,-8.1291899515,-0.19727644 29,0.2542352808|O,-6.383092408,1.7023756338,-0.0516101841|H,-5.8119056 663,2.0443049171,2.0528411451|H,-5.7309298738,-1.6248759561,1.50442485 07||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=9.528e-009|R MSF=3.519e-006|Dipole=1.1038732,0.2555167,-0.1348831|PG=C01 [X(C8H8O2S 1)]||@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 14:47:27 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts exo pm6 opt to ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1431091668,-0.5109005361,-0.01429141 C,0,-3.286966293,-0.9797388971,0.5386917849 C,0,-4.2960291705,-0.0787289142,1.0907859348 C,0,-4.0339141463,1.3548870818,1.014330256 C,0,-2.7968785119,1.7955935089,0.3792189392 C,0,-1.8895632072,0.9121274997,-0.1004157153 H,0,-6.1361268122,-0.0351288036,2.2277244576 H,0,-1.3831022594,-1.1849736396,-0.4098513093 H,0,-3.4868459161,-2.0482313544,0.6083204857 C,0,-5.5018228263,-0.5670273131,1.5262069738 C,0,-4.9894989851,2.265782014,1.3824177076 H,0,-2.6284307076,2.8713230085,0.3165722225 H,0,-0.9585172856,1.2370180921,-0.5593547829 H,0,-4.9073740615,3.3180835774,1.1364671156 S,0,-6.869961031,0.3363777939,-0.1560917527 O,0,-8.1291899515,-0.1972764429,0.2542352808 O,0,-6.383092408,1.7023756338,-0.0516101841 H,0,-5.8119056663,2.0443049171,2.0528411451 H,0,-5.7309298738,-1.6248759561,1.5044248507 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.0775 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6459 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3786 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0022 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4945 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6111 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1582 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9035 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4918 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9991 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.183 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9392 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9929 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8321 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6101 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1097 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 95.8589 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0096 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 99.0619 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3444 calculate D2E/DX2 analytically ! ! A27 A(17,11,18) 82.1006 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7411 calculate D2E/DX2 analytically ! ! A29 A(11,17,15) 121.9398 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1533 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9856 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8971 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0647 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.277 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6116 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7714 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.34 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.576 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5944 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4572 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5244 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8059 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1747 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1297 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2392 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8338 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9261 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4386 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6537 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6922 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9474 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0938 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5459 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3702 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -61.8147 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5944 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.821 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 110.3764 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2145 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1709 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9449 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4961 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.388 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 56.6361 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) -179.484 calculate D2E/DX2 analytically ! ! D37 D(18,11,17,15) -66.9657 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,11) 104.3018 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.143109 -0.510901 -0.014291 2 6 0 -3.286966 -0.979739 0.538692 3 6 0 -4.296029 -0.078729 1.090786 4 6 0 -4.033914 1.354887 1.014330 5 6 0 -2.796879 1.795594 0.379219 6 6 0 -1.889563 0.912127 -0.100416 7 1 0 -6.136127 -0.035129 2.227724 8 1 0 -1.383102 -1.184974 -0.409851 9 1 0 -3.486846 -2.048231 0.608320 10 6 0 -5.501823 -0.567027 1.526207 11 6 0 -4.989499 2.265782 1.382418 12 1 0 -2.628431 2.871323 0.316572 13 1 0 -0.958517 1.237018 -0.559355 14 1 0 -4.907374 3.318084 1.136467 15 16 0 -6.869961 0.336378 -0.156092 16 8 0 -8.129190 -0.197276 0.254235 17 8 0 -6.383092 1.702376 -0.051610 18 1 0 -5.811906 2.044305 2.052841 19 1 0 -5.730930 -1.624876 1.504425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458258 1.461107 0.000000 4 C 2.848573 2.496926 1.459385 0.000000 5 C 2.429440 2.822780 2.503371 1.458714 0.000000 6 C 1.448003 2.437284 2.862138 2.457018 1.354172 7 H 4.604040 3.444247 2.163444 2.797100 4.233095 8 H 1.090162 2.136950 3.458444 3.937765 3.391928 9 H 2.134633 1.089255 2.183229 3.470640 3.911973 10 C 3.695571 2.459900 1.371847 2.471948 3.770183 11 C 4.214582 3.760837 2.462251 1.370533 2.456638 12 H 3.432848 3.913270 3.476075 2.182161 1.090639 13 H 2.180727 3.397263 3.948815 3.456652 2.138340 14 H 4.860712 4.631882 3.451690 2.152206 2.710275 15 S 4.804281 3.879786 2.890007 3.232710 4.359572 16 O 6.000302 4.913277 3.925174 4.445024 5.693918 17 O 4.783037 4.138622 2.972076 2.603001 3.613203 18 H 4.925665 4.220522 2.780414 2.171418 3.457348 19 H 4.052147 2.705883 2.149560 3.463963 4.644820 6 7 8 9 10 6 C 0.000000 7 H 4.934656 0.000000 8 H 2.179469 5.556095 0.000000 9 H 3.437636 3.700505 2.491511 0.000000 10 C 4.228737 1.085073 4.592825 2.663947 0.000000 11 C 3.693342 2.706195 5.303399 4.633347 2.882353 12 H 2.135006 4.940030 4.304890 5.002400 4.641320 13 H 1.087670 6.016129 2.463467 4.306829 5.314675 14 H 4.052861 3.734262 5.923607 5.576215 3.949602 15 S 5.013876 2.521727 5.699520 4.209056 2.349058 16 O 6.347401 2.809493 6.850274 5.010266 2.942395 17 O 4.562749 2.876679 5.784896 4.784434 2.901092 18 H 4.615529 2.111812 6.008943 4.923555 2.681893 19 H 4.875243 1.792943 4.770909 2.453191 1.082593 11 12 13 14 15 11 C 0.000000 12 H 2.660329 0.000000 13 H 4.591040 2.495358 0.000000 14 H 1.083778 2.462804 4.774947 0.000000 15 S 3.102539 4.963863 5.993241 3.796449 0.000000 16 O 4.146940 6.299090 7.357831 4.849349 1.427870 17 O 2.077490 3.949618 5.468124 2.489937 1.453928 18 H 1.083915 3.719288 5.570517 1.811196 2.985947 19 H 3.962553 5.590376 5.935111 5.024588 2.810912 16 17 18 19 16 O 0.000000 17 O 2.598283 0.000000 18 H 3.691812 2.207235 0.000000 19 H 3.058213 3.730572 3.710823 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718703 -1.139592 -0.451127 2 6 0 1.565579 -1.555293 0.124640 3 6 0 0.584631 -0.606410 0.646364 4 6 0 0.885395 0.815479 0.513784 5 6 0 2.130431 1.197376 -0.143396 6 6 0 3.010558 0.271587 -0.592923 7 1 0 -1.247182 -0.468762 1.789170 8 1 0 3.457773 -1.848952 -0.824002 9 1 0 1.336966 -2.614437 0.236110 10 6 0 -0.631596 -1.044338 1.105685 11 6 0 -0.042858 1.765732 0.851015 12 1 0 2.327862 2.264881 -0.248023 13 1 0 3.947546 0.552952 -1.068225 14 1 0 0.066614 2.805206 0.564513 15 16 0 -1.983949 -0.168568 -0.603771 16 8 0 -3.254970 -0.651289 -0.167542 17 8 0 -1.459351 1.186506 -0.553980 18 1 0 -0.867237 1.592757 1.533182 19 1 0 -0.889647 -2.095539 1.125538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113281 0.6908536 0.5919399 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3155823705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts exo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.372778150017E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259794 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795490 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142547 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069780 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221139 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543454 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089164 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852234 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801852 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633179 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638804 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852404 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.055103 2 C -0.259794 3 C 0.204510 4 C -0.142547 5 C -0.069780 6 C -0.221139 7 H 0.178583 8 H 0.141273 9 H 0.160587 10 C -0.543454 11 C -0.089164 12 H 0.143322 13 H 0.154486 14 H 0.147766 15 S 1.198148 16 O -0.633179 17 O -0.638804 18 H 0.147596 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086170 2 C -0.099207 3 C 0.204510 4 C -0.142547 5 C 0.073542 6 C -0.066653 10 C -0.188179 11 C 0.206198 15 S 1.198148 16 O -0.633179 17 O -0.638804 APT charges: 1 1 C 0.118583 2 C -0.407795 3 C 0.488908 4 C -0.430114 5 C 0.039170 6 C -0.438976 7 H 0.186821 8 H 0.172898 9 H 0.183925 10 C -0.885569 11 C 0.039348 12 H 0.161257 13 H 0.201003 14 H 0.185742 15 S 1.399847 16 O -0.835892 17 O -0.536321 18 H 0.129424 19 H 0.227722 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291481 2 C -0.223870 3 C 0.488908 4 C -0.430114 5 C 0.200427 6 C -0.237973 10 C -0.471025 11 C 0.354514 15 S 1.399847 16 O -0.835892 17 O -0.536321 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373155823705D+02 E-N=-6.031479279003D+02 KE=-3.430472071433D+01 Exact polarizability: 159.969 11.123 117.256 -17.455 0.061 47.189 Approx polarizability: 127.260 14.940 106.598 -18.812 -1.835 37.926 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.6243 -1.6069 -0.6358 -0.4872 0.0812 0.4575 Low frequencies --- 1.0318 66.1027 96.0024 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2669443 37.4186877 41.2767646 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.6243 66.1027 96.0024 Red. masses -- 7.2545 7.5121 5.8490 Frc consts -- 0.5285 0.0193 0.0318 IR Inten -- 33.3543 3.0368 0.9182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 17 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7746 158.3412 218.2958 Red. masses -- 4.9986 13.1322 5.5491 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9401 6.9545 38.8217 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 17 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2788 291.7991 303.9911 Red. masses -- 3.7027 10.5484 10.8879 Frc consts -- 0.1249 0.5292 0.5928 IR Inten -- 8.2919 42.1461 109.5560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.04 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 0.22 -0.09 17 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0415 419.6441 436.5560 Red. masses -- 2.7378 2.6536 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6080 4.4542 8.3247 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.15 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.12 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.08 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2648 489.3946 558.2141 Red. masses -- 2.8238 4.8023 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6051 0.5124 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5479 712.6844 747.4943 Red. masses -- 1.4210 1.7279 1.1258 Frc consts -- 0.4191 0.5171 0.3706 IR Inten -- 21.3592 0.7040 7.5447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 18 1 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7905 822.3772 855.4585 Red. masses -- 1.2854 5.2321 2.8850 Frc consts -- 0.5015 2.0848 1.2439 IR Inten -- 51.7134 5.3794 28.6108 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 17 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3653 897.8442 945.4753 Red. masses -- 4.4490 1.6013 1.5382 Frc consts -- 2.0920 0.7606 0.8102 IR Inten -- 84.2743 16.4131 6.3023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 -0.06 0.12 -0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 0.02 0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 -0.04 -0.06 -0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 -0.06 -0.09 0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 -0.01 0.00 0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 -0.14 0.12 -0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 -0.08 -0.06 0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 0.03 0.13 0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 0.10 0.07 -0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 0.06 -0.11 -0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 -0.25 -0.07 -0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 -0.21 0.10 -0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 -0.05 -0.17 -0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 16 -0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.19 0.09 -0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 17 8 -0.10 -0.29 0.03 0.02 0.05 -0.01 0.01 0.02 0.00 18 1 -0.05 -0.10 -0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 0.03 0.09 -0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6341 962.5813 985.6936 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0108 1.4703 3.7757 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.28 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 17 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5425 1058.0212 1106.3681 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5084 19.8638 4.0104 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 17 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9196 1178.5431 1194.4458 Red. masses -- 1.3700 11.5523 1.0587 Frc consts -- 1.0991 9.4539 0.8900 IR Inten -- 11.9816 266.7512 1.8188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.06 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4429 1301.9207 1322.5821 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0050 27.1088 23.0321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6722 1382.1728 1448.0881 Red. masses -- 1.9049 1.9546 6.5208 Frc consts -- 2.0749 2.2001 8.0564 IR Inten -- 7.2005 14.5337 16.7511 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7144 1651.0864 1658.8030 Red. masses -- 8.3355 9.6259 9.8552 Frc consts -- 12.1473 15.4608 15.9774 IR Inten -- 140.3527 98.4748 18.0587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2741 2707.7611 2709.9282 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7355 4.7331 IR Inten -- 48.6828 34.7763 63.6510 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 0.07 -0.06 -0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 0.01 0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 0.05 0.05 -0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 -0.03 -0.59 0.14 0.00 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 -0.59 -0.08 0.49 -0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 -0.02 -0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8972 2746.8366 2756.4946 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5717 50.2019 71.8593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2270 2765.5649 2776.0071 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1402 209.4588 111.9620 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.69 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.288302612.335313048.85902 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01133 0.69085 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.7 (Joules/Mol) 82.76786 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.13 155.06 227.82 314.08 (Kelvin) 344.27 419.83 437.37 500.75 603.77 628.11 644.95 704.13 803.14 1018.00 1025.39 1075.48 1170.86 1183.22 1230.81 1285.35 1291.80 1360.33 1374.94 1384.94 1418.19 1497.11 1522.25 1591.81 1678.93 1695.66 1718.54 1829.32 1873.17 1902.90 1956.26 1988.64 2083.47 2262.78 2375.54 2386.64 2495.23 3895.86 3898.98 3947.85 3952.08 3965.98 3972.78 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.866 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856915D-44 -44.067062 -101.468160 Total V=0 0.400063D+17 16.602128 38.227813 Vib (Bot) 0.104599D-57 -57.980472 -133.504970 Vib (Bot) 1 0.312164D+01 0.494383 1.138359 Vib (Bot) 2 0.213936D+01 0.330283 0.760505 Vib (Bot) 3 0.190126D+01 0.279042 0.642517 Vib (Bot) 4 0.127742D+01 0.106334 0.244842 Vib (Bot) 5 0.906772D+00 -0.042502 -0.097864 Vib (Bot) 6 0.819735D+00 -0.086326 -0.198774 Vib (Bot) 7 0.654715D+00 -0.183948 -0.423555 Vib (Bot) 8 0.624187D+00 -0.204685 -0.471305 Vib (Bot) 9 0.530780D+00 -0.275085 -0.633407 Vib (Bot) 10 0.418538D+00 -0.378265 -0.870987 Vib (Bot) 11 0.397072D+00 -0.401131 -0.923638 Vib (Bot) 12 0.383096D+00 -0.416692 -0.959469 Vib (Bot) 13 0.338977D+00 -0.469830 -1.081823 Vib (Bot) 14 0.278912D+00 -0.554533 -1.276859 Vib (V=0) 0.488336D+03 2.688719 6.191003 Vib (V=0) 1 0.366143D+01 0.563651 1.297854 Vib (V=0) 2 0.269701D+01 0.430882 0.992143 Vib (V=0) 3 0.246591D+01 0.391977 0.902560 Vib (V=0) 4 0.187179D+01 0.272257 0.626894 Vib (V=0) 5 0.153549D+01 0.186246 0.428848 Vib (V=0) 6 0.146019D+01 0.164410 0.378567 Vib (V=0) 7 0.132380D+01 0.121823 0.280509 Vib (V=0) 8 0.129976D+01 0.113862 0.262177 Vib (V=0) 9 0.122920D+01 0.089621 0.206361 Vib (V=0) 10 0.115205D+01 0.061473 0.141546 Vib (V=0) 11 0.113849D+01 0.056328 0.129700 Vib (V=0) 12 0.112989D+01 0.053037 0.122121 Vib (V=0) 13 0.110407D+01 0.042998 0.099007 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956964D+06 5.980896 13.771521 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001277 0.000001846 -0.000000742 2 6 -0.000001896 0.000000499 0.000001359 3 6 0.000002358 0.000003132 -0.000003276 4 6 0.000009525 -0.000005957 -0.000002191 5 6 -0.000002542 -0.000000025 0.000001652 6 6 0.000000907 -0.000002560 -0.000000515 7 1 0.000000056 0.000000262 -0.000000305 8 1 0.000000076 0.000000051 0.000000175 9 1 0.000000092 0.000000028 0.000000139 10 6 -0.000004085 -0.000000380 0.000001174 11 6 -0.000012568 0.000000916 -0.000005435 12 1 -0.000000048 -0.000000031 -0.000000044 13 1 -0.000000064 -0.000000023 -0.000000076 14 1 0.000001767 0.000001931 0.000002100 15 16 -0.000001457 -0.000010798 0.000000055 16 8 0.000000147 -0.000000367 0.000000851 17 8 0.000006157 0.000011325 0.000003358 18 1 0.000000377 0.000000213 0.000002122 19 1 -0.000000080 -0.000000062 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012568 RMS 0.000003517 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010864 RMS 0.000002504 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 --- -0.04915 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04258 Eigenvalues --- 0.04717 0.06361 0.07158 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11380 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20326 0.24759 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27406 0.27554 0.27991 0.28044 Eigenvalues --- 0.31123 0.40350 0.41657 0.43523 0.45663 Eigenvalues --- 0.49731 0.64045 0.64521 0.67273 0.71105 Eigenvalues --- 0.96927 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R19 1 0.74604 0.32285 0.27505 -0.21025 -0.16780 D30 A28 R7 R6 R9 1 -0.16635 0.15392 -0.12891 0.11366 -0.11284 Angle between quadratic step and forces= 93.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R7 2.59242 0.00000 0.00000 -0.00001 -0.00001 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 0.00001 0.00000 0.00000 0.00000 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92589 -0.00001 0.00000 0.00013 0.00013 3.92602 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.69828 0.00000 0.00000 -0.00001 -0.00001 2.69828 R19 2.74753 0.00001 0.00000 0.00000 0.00000 2.74753 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12251 0.00000 0.00000 0.00001 0.00001 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11016 -0.00001 0.00000 -0.00001 -0.00001 2.11016 A12 2.10298 0.00000 0.00000 0.00001 0.00001 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A20 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13122 0.00000 0.00000 0.00000 0.00000 2.13122 A23 1.67305 -0.00001 0.00000 -0.00001 -0.00001 1.67305 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72896 0.00001 0.00000 0.00007 0.00007 1.72903 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 1.43293 0.00000 0.00000 -0.00004 -0.00004 1.43289 A28 2.24696 0.00000 0.00000 0.00001 0.00001 2.24697 A29 2.12825 -0.00001 0.00000 -0.00002 -0.00002 2.12823 D1 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D2 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14134 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00484 0.00000 0.00000 0.00001 0.00001 0.00484 D6 -3.13481 0.00000 0.00000 0.00001 0.00001 -3.13481 D7 -3.13760 0.00000 0.00000 0.00001 0.00001 -3.13759 D8 0.00593 0.00000 0.00000 0.00001 0.00001 0.00595 D9 0.01005 0.00000 0.00000 -0.00001 -0.00001 0.01004 D10 3.02979 0.00000 0.00000 0.00003 0.00003 3.02983 D11 3.13212 0.00000 0.00000 -0.00001 -0.00001 3.13211 D12 -0.13133 0.00000 0.00000 0.00003 0.00003 -0.13130 D13 0.01407 0.00000 0.00000 0.00001 0.00001 0.01407 D14 3.02247 0.00000 0.00000 0.00002 0.00002 3.02249 D15 -3.00423 0.00000 0.00000 -0.00004 -0.00004 -3.00427 D16 0.00417 0.00000 0.00000 -0.00002 -0.00002 0.00415 D17 2.77217 0.00000 0.00000 0.00008 0.00008 2.77225 D18 0.03362 0.00000 0.00000 -0.00003 -0.00003 0.03359 D19 -0.49635 0.00000 0.00000 0.00012 0.00012 -0.49622 D20 3.04828 0.00000 0.00000 0.00001 0.00001 3.04830 D21 -0.02953 0.00000 0.00000 0.00000 0.00000 -0.02953 D22 3.12322 0.00000 0.00000 0.00000 0.00000 3.12322 D23 -3.03851 0.00000 0.00000 -0.00001 -0.00001 -3.03852 D24 0.11425 0.00000 0.00000 -0.00002 -0.00002 0.11423 D25 -2.90371 0.00000 0.00000 -0.00010 -0.00010 -2.90380 D26 -1.07887 0.00000 0.00000 -0.00002 -0.00002 -1.07889 D27 0.39435 0.00000 0.00000 -0.00007 -0.00007 0.39428 D28 0.10159 0.00000 0.00000 -0.00008 -0.00008 0.10151 D29 1.92643 0.00000 0.00000 0.00000 0.00000 1.92643 D30 -2.88354 0.00000 0.00000 -0.00005 -0.00005 -2.88359 D31 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D32 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98849 0.00000 0.00000 -0.00003 -0.00003 0.98845 D36 -3.13259 0.00000 0.00000 -0.00002 -0.00002 -3.13261 D37 -1.16877 0.00000 0.00000 -0.00003 -0.00003 -1.16881 D38 1.82041 0.00000 0.00000 0.00001 0.00001 1.82042 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000196 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy= 2.041136D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,17) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4945 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6111 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1582 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9035 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4918 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9991 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9392 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9929 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8321 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6101 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1097 -DE/DX = 0.0 ! ! A23 A(4,11,17) 95.8589 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0096 -DE/DX = 0.0 ! ! A25 A(14,11,17) 99.0619 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3444 -DE/DX = 0.0 ! ! A27 A(17,11,18) 82.1006 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7411 -DE/DX = 0.0 ! ! A29 A(11,17,15) 121.9398 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1533 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9856 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8971 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.277 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6116 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7714 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.34 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.576 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5944 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4572 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5244 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8059 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1747 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1297 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2392 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8338 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9261 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4386 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6537 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6922 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9474 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0938 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5459 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3702 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -61.8147 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5944 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.821 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 110.3764 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2145 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1709 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9449 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4961 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 56.6361 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) -179.484 -DE/DX = 0.0 ! ! D37 D(18,11,17,15) -66.9657 -DE/DX = 0.0 ! ! D38 D(16,15,17,11) 104.3018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C8H8O2S1|GCF14|02-Mar-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.1431091668,-0.5109005361,-0.01429141|C,-3. 286966293,-0.9797388971,0.5386917849|C,-4.2960291705,-0.0787289142,1.0 907859348|C,-4.0339141463,1.3548870818,1.014330256|C,-2.7968785119,1.7 955935089,0.3792189392|C,-1.8895632072,0.9121274997,-0.1004157153|H,-6 .1361268122,-0.0351288036,2.2277244576|H,-1.3831022594,-1.1849736396,- 0.4098513093|H,-3.4868459161,-2.0482313544,0.6083204857|C,-5.501822826 3,-0.5670273131,1.5262069738|C,-4.9894989851,2.265782014,1.3824177076| H,-2.6284307076,2.8713230085,0.3165722225|H,-0.9585172856,1.2370180921 ,-0.5593547829|H,-4.9073740615,3.3180835774,1.1364671156|S,-6.86996103 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 14:47:33 2017.