Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3600. 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 06-Feb-2018 ****************************************** %chk=H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.71207 0.41796 0. C 0.56104 -0.14068 0.12187 C 1.68053 0.68393 0.32648 C 1.50644 2.08046 0.3864 C 0.22564 2.6335 0.26026 C -0.88275 1.80492 0.07547 H -1.57564 -0.22806 -0.15298 H 0.68434 -1.2206 0.06603 H 0.09313 3.71401 0.30428 H -1.8774 2.23749 -0.01529 O 4.2348 2.34453 -0.92732 S 4.90396 0.80815 -0.82066 O 5.97458 0.80811 0.17932 C 2.71248 2.96369 0.53527 H 2.52005 4.01987 0.25815 H 3.13972 2.93118 1.55603 C 3.02356 0.08287 0.51638 H 3.25595 0.01 1.60234 H 3.07559 -0.95815 0.14682 Add virtual bond connecting atoms C14 and O11 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6792 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.2 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.465 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.107 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1129 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.1059 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.215 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8728 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9122 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2984 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.738 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9617 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3049 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.1335 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 120.5375 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0394 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 119.2014 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.7206 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2318 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9418 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.8263 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9004 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0546 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0441 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 119.4079 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.5489 calculate D2E/DX2 analytically ! ! A21 A(4,14,11) 108.9158 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 113.3258 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 112.5783 calculate D2E/DX2 analytically ! ! A24 A(11,14,15) 102.8277 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 109.7355 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 108.9899 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 109.9048 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 112.4077 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 104.7507 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2512 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.7517 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.6644 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1639 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6244 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.716 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4601 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.1995 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9772 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 177.2506 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5234 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -2.2488 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8365 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -176.9202 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -177.3839 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 4.8594 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -96.9975 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) 19.2473 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 81.2082 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -162.547 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0295 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -179.8425 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 177.7516 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -2.1203 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 48.1457 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 161.9334 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -73.7976 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -129.5953 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -15.8076 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 108.4614 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.7634 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.577 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.1088 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.5508 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -82.1309 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,4) -63.2524 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,15) 176.263 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 60.3984 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712074 0.417957 0.000000 2 6 0 0.561038 -0.140676 0.121866 3 6 0 1.680533 0.683934 0.326477 4 6 0 1.506438 2.080459 0.386403 5 6 0 0.225643 2.633499 0.260258 6 6 0 -0.882748 1.804919 0.075474 7 1 0 -1.575638 -0.228064 -0.152977 8 1 0 0.684337 -1.220597 0.066026 9 1 0 0.093132 3.714014 0.304275 10 1 0 -1.877403 2.237488 -0.015291 11 8 0 4.234804 2.344530 -0.927318 12 16 0 4.903960 0.808149 -0.820655 13 8 0 5.974578 0.808111 0.179320 14 6 0 2.712478 2.963686 0.535271 15 1 0 2.520054 4.019872 0.258153 16 1 0 3.139724 2.931182 1.556027 17 6 0 3.023556 0.082868 0.516383 18 1 0 3.255955 0.010001 1.602336 19 1 0 3.075592 -0.958153 0.146823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395613 0.000000 3 C 2.429382 1.405388 0.000000 4 C 2.799110 2.428415 1.408610 0.000000 5 C 2.419850 2.797801 2.433494 1.400786 0.000000 6 C 1.399460 2.423223 2.808918 2.425038 1.396145 7 H 1.089260 2.156052 3.415299 3.888367 3.406453 8 H 2.153876 1.088370 2.165059 3.416938 3.886153 9 H 3.406601 3.887267 3.420778 2.161638 1.089500 10 H 2.160768 3.408881 3.897338 3.411216 2.157673 11 O 5.389175 4.557806 3.294524 3.039668 4.191327 12 S 5.689075 4.544182 3.423716 3.823470 5.136821 13 O 6.700425 5.496355 4.298361 4.650380 6.032317 14 C 4.300559 3.799561 2.511130 1.502260 2.523689 15 H 4.846348 4.600704 3.440632 2.192074 2.680738 16 H 4.855293 4.259431 2.948077 2.181599 3.203046 17 C 3.786009 2.503919 1.483595 2.511755 3.794685 18 H 4.298740 3.078485 2.136342 2.970875 4.226903 19 H 4.032574 2.644215 2.162155 3.428237 4.586397 6 7 8 9 10 6 C 0.000000 7 H 2.159932 0.000000 8 H 3.407285 2.478018 0.000000 9 H 2.156232 4.305096 4.975608 0.000000 10 H 1.088436 2.487763 4.304355 2.482994 0.000000 11 O 5.242720 6.401491 5.128614 4.532743 6.180804 12 S 5.939915 6.595812 4.765211 5.731805 6.976999 13 O 6.930176 7.628227 5.667023 6.561349 7.983396 14 C 3.805234 5.389702 4.673518 2.734470 4.679475 15 H 4.064290 5.915123 5.556013 2.446554 4.752819 16 H 4.431793 5.927577 5.048396 3.385474 5.303001 17 C 4.291745 4.658037 2.715472 4.670931 5.380006 18 H 4.762552 5.146075 3.238493 5.040647 5.824927 19 H 4.827848 4.717717 2.406970 5.545178 5.896657 11 12 13 14 15 11 O 0.000000 12 S 1.679170 0.000000 13 O 2.571390 1.464982 0.000000 14 C 2.200000 3.359683 3.926131 0.000000 15 H 2.674413 4.142705 4.717559 1.108761 0.000000 16 H 2.776755 3.642584 3.799889 1.107040 1.803805 17 C 2.943894 2.418600 3.057470 2.897626 3.977461 18 H 3.578732 3.037079 3.170626 3.187201 4.292720 19 H 3.661321 2.720068 3.394830 3.957722 5.010165 16 17 18 19 16 H 0.000000 17 C 3.034345 0.000000 18 H 2.923859 1.112930 0.000000 19 H 4.137257 1.105896 1.757376 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 -3.132073 -1.006023 -0.296603 2 6 0 -1.853836 -1.501039 -0.034296 3 6 0 -0.802044 -0.621106 0.273226 4 6 0 -1.047068 0.765883 0.293413 5 6 0 -2.332225 1.254897 0.026135 6 6 0 -3.374876 0.371739 -0.260453 7 1 0 -3.943452 -1.694657 -0.528840 8 1 0 -1.674618 -2.574232 -0.060533 9 1 0 -2.519383 2.328115 0.039646 10 1 0 -4.373818 0.754656 -0.460908 11 8 0 1.788434 1.148395 -0.732841 12 16 0 2.514377 -0.352588 -0.533667 13 8 0 3.473139 -0.290529 0.572270 14 6 0 0.093774 1.707984 0.553623 15 1 0 -0.118107 2.750717 0.241913 16 1 0 0.412777 1.706656 1.613705 17 6 0 0.540512 -1.154421 0.611124 18 1 0 0.661028 -1.204836 1.716360 19 1 0 0.679974 -2.195421 0.264895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2727224 0.5509483 0.4778609 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 327.4680211427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.101945066887 A.U. after 24 cycles NFock= 23 Conv=0.64D-08 -V/T= 1.0030 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=1.23D-02 Max=9.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.17D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.18D-04 Max=3.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.91D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.28D-06 Max=9.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.48D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.15D-07 Max=7.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.86D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.40D-08 Max=5.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.15D-09 Max=1.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 -- -1.12215 -1.11274 -1.00641 -0.98726 -0.95066 Alpha occ. eigenvalues -- -0.89484 -0.84228 -0.78748 -0.75008 -0.72152 Alpha occ. eigenvalues -- -0.63358 -0.59591 -0.58187 -0.55430 -0.54028 Alpha occ. eigenvalues -- -0.53144 -0.51873 -0.51738 -0.49343 -0.48292 Alpha occ. eigenvalues -- -0.46911 -0.45836 -0.44995 -0.41683 -0.38898 Alpha occ. eigenvalues -- -0.37397 -0.36855 -0.35674 -0.30425 Alpha virt. eigenvalues -- -0.06446 -0.02185 0.00134 0.01571 0.03843 Alpha virt. eigenvalues -- 0.05467 0.08376 0.11443 0.13956 0.15850 Alpha virt. eigenvalues -- 0.16138 0.16646 0.16989 0.17417 0.17621 Alpha virt. eigenvalues -- 0.17810 0.19411 0.19952 0.20086 0.20879 Alpha virt. eigenvalues -- 0.21350 0.21623 0.21973 0.22083 0.22174 Alpha virt. eigenvalues -- 0.22600 0.24942 0.26162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.038860 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.282661 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.756924 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.225133 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.059432 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226606 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.857949 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834585 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858870 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842302 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.721543 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.800552 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.647047 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.812366 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.869385 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854153 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.630195 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824258 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.857178 Mulliken charges: 1 1 C -0.038860 2 C -0.282661 3 C 0.243076 4 C -0.225133 5 C -0.059432 6 C -0.226606 7 H 0.142051 8 H 0.165415 9 H 0.141130 10 H 0.157698 11 O -0.721543 12 S 1.199448 13 O -0.647047 14 C 0.187634 15 H 0.130615 16 H 0.145847 17 C -0.630195 18 H 0.175742 19 H 0.142822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103190 2 C -0.117246 3 C 0.243076 4 C -0.225133 5 C 0.081698 6 C -0.068907 11 O -0.721543 12 S 1.199448 13 O -0.647047 14 C 0.464096 17 C -0.311631 APT charges: 1 1 C -0.038860 2 C -0.282661 3 C 0.243076 4 C -0.225133 5 C -0.059432 6 C -0.226606 7 H 0.142051 8 H 0.165415 9 H 0.141130 10 H 0.157698 11 O -0.721543 12 S 1.199448 13 O -0.647047 14 C 0.187634 15 H 0.130615 16 H 0.145847 17 C -0.630195 18 H 0.175742 19 H 0.142822 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.103190 2 C -0.117246 3 C 0.243076 4 C -0.225133 5 C 0.081698 6 C -0.068907 11 O -0.721543 12 S 1.199448 13 O -0.647047 14 C 0.464096 17 C -0.311631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7738 Y= -0.1466 Z= -0.6343 Tot= 4.8180 N-N= 3.274680211427D+02 E-N=-5.846320091574D+02 KE=-3.367617196204D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 159.932 -4.750 110.353 1.629 -1.696 44.566 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 0.008806063 -0.010469413 0.000245019 2 6 -0.015601012 -0.001962068 -0.005838426 3 6 0.045717656 -0.008014049 0.003264615 4 6 0.052155746 0.018095593 -0.005249795 5 6 -0.014168524 0.002035861 -0.007923481 6 6 0.004735355 0.013427742 0.002502904 7 1 -0.000563567 -0.000270444 0.000193406 8 1 0.000470801 -0.000006314 0.000053540 9 1 -0.000508861 0.000310511 -0.000059650 10 1 0.000156779 0.000029363 0.000496985 11 8 -0.016049656 -0.045970159 0.038377943 12 16 -0.068355403 0.068009463 0.053551863 13 8 -0.010537774 -0.007369959 -0.013298234 14 6 -0.033768684 -0.012528827 -0.002520454 15 1 0.015323236 -0.011804260 -0.013134033 16 1 0.020219963 -0.012445595 -0.020366854 17 6 -0.003012087 -0.014747085 -0.013216969 18 1 0.012462011 0.013156101 -0.017845926 19 1 0.002517957 0.010523539 0.000767548 ------------------------------------------------------------------- Cartesian Forces: Max 0.068355403 RMS 0.021575163 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 0.204026987 RMS 0.040600425 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 --- -0.53697 -0.04264 -0.00349 -0.00011 0.00877 Eigenvalues --- 0.01197 0.01272 0.01715 0.01921 0.02271 Eigenvalues --- 0.02599 0.02749 0.02893 0.03012 0.03523 Eigenvalues --- 0.03822 0.04676 0.06399 0.07808 0.09475 Eigenvalues --- 0.10920 0.10965 0.11110 0.11235 0.12275 Eigenvalues --- 0.12696 0.14727 0.15194 0.15755 0.16131 Eigenvalues --- 0.17692 0.23529 0.23742 0.23932 0.24738 Eigenvalues --- 0.24977 0.25977 0.26356 0.26568 0.27649 Eigenvalues --- 0.28123 0.31284 0.34182 0.40689 0.45995 Eigenvalues --- 0.51131 0.52601 0.53231 0.54052 0.68923 Eigenvalues --- 1.06764 Eigenvectors required to have negative eigenvalues: A19 R14 A21 R13 A24 1 0.55307 0.42291 0.34366 -0.26424 -0.21617 R7 D25 D28 D36 A11 1 -0.20493 0.20352 0.19111 -0.11451 0.11330 RFO step: Lambda0=1.100800781D-01 Lambda=-1.62531056D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.04822496 RMS(Int)= 0.00137464 Iteration 2 RMS(Cart)= 0.00207885 RMS(Int)= 0.00052925 Iteration 3 RMS(Cart)= 0.00000587 RMS(Int)= 0.00052924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63733 0.00062 0.00000 -0.02068 -0.02070 2.61663 R2 2.64460 0.01824 0.00000 0.02058 0.02054 2.66513 R3 2.05840 0.00058 0.00000 0.00119 0.00119 2.05960 R4 2.65580 0.00809 0.00000 0.02472 0.02474 2.68054 R5 2.05672 0.00006 0.00000 0.00082 0.00082 2.05754 R6 2.66189 0.00102 0.00000 0.01681 0.01685 2.67874 R7 2.80359 0.00334 0.00000 -0.04179 -0.04179 2.76180 R8 2.64710 0.00323 0.00000 0.02714 0.02716 2.67426 R9 2.83886 -0.08357 0.00000 -0.07082 -0.07082 2.76803 R10 2.63833 -0.00642 0.00000 -0.02277 -0.02279 2.61554 R11 2.05886 0.00037 0.00000 0.00117 0.00117 2.06002 R12 2.05685 -0.00017 0.00000 0.00013 0.00013 2.05698 R13 3.17317 -0.08437 0.00000 -0.14392 -0.14392 3.02925 R14 4.15740 -0.12210 0.00000 0.20488 0.20488 4.36228 R15 2.76842 -0.01678 0.00000 -0.00904 -0.00904 2.75938 R16 2.09525 -0.01062 0.00000 -0.00781 -0.00781 2.08745 R17 2.09200 -0.01061 0.00000 -0.00522 -0.00522 2.08678 R18 2.10313 -0.01567 0.00000 -0.01185 -0.01185 2.09128 R19 2.08984 -0.01004 0.00000 -0.00356 -0.00356 2.08628 A1 2.09815 0.00770 0.00000 0.00178 0.00172 2.09987 A2 2.09217 -0.00373 0.00000 0.00333 0.00335 2.09553 A3 2.09286 -0.00396 0.00000 -0.00510 -0.00507 2.08779 A4 2.09960 -0.00478 0.00000 0.00781 0.00781 2.10742 A5 2.08982 0.00296 0.00000 0.00069 0.00069 2.09051 A6 2.09373 0.00186 0.00000 -0.00849 -0.00849 2.08524 A7 2.08226 -0.01257 0.00000 -0.00933 -0.00929 2.07297 A8 2.09673 0.02722 0.00000 -0.01005 -0.01011 2.08662 A9 2.10378 -0.01425 0.00000 0.01973 0.01968 2.12345 A10 2.09508 0.02526 0.00000 -0.00800 -0.00803 2.08705 A11 2.08046 -0.08942 0.00000 0.00963 0.00947 2.08993 A12 2.10697 0.06391 0.00000 -0.00257 -0.00271 2.10427 A13 2.09844 -0.01665 0.00000 0.00799 0.00799 2.10643 A14 2.09338 0.00881 0.00000 -0.00902 -0.00903 2.08434 A15 2.09136 0.00785 0.00000 0.00105 0.00104 2.09240 A16 2.09266 0.00112 0.00000 -0.00020 -0.00026 2.09240 A17 2.09535 -0.00043 0.00000 -0.00411 -0.00409 2.09126 A18 2.09517 -0.00070 0.00000 0.00431 0.00434 2.09950 A19 2.08406 -0.20403 0.00000 0.00429 0.00429 2.08835 A20 1.91199 0.02148 0.00000 0.04512 0.04512 1.95711 A21 1.90094 -0.16324 0.00000 -0.06092 -0.06121 1.83973 A22 1.97791 0.06106 0.00000 0.03670 0.03632 2.01423 A23 1.96486 0.03613 0.00000 0.03299 0.02999 1.99485 A24 1.79468 0.06733 0.00000 0.04393 0.04492 1.83960 A25 1.91525 0.00407 0.00000 -0.06642 -0.06675 1.84849 A26 1.90223 -0.00555 0.00000 0.00950 0.00860 1.91084 A27 1.91820 0.02115 0.00000 0.03412 0.03395 1.95215 A28 1.96188 0.00536 0.00000 0.00697 0.00681 1.96869 A29 1.82825 0.00197 0.00000 -0.00440 -0.00472 1.82352 D1 0.00438 0.00410 0.00000 0.00529 0.00526 0.00964 D2 3.13726 0.00911 0.00000 0.00640 0.00640 -3.13953 D3 -3.13574 -0.00095 0.00000 0.00259 0.00255 -3.13318 D4 -0.00286 0.00405 0.00000 0.00370 0.00369 0.00083 D5 0.01090 -0.00386 0.00000 -0.00243 -0.00246 0.00844 D6 -3.13664 -0.00364 0.00000 -0.00337 -0.00336 -3.14000 D7 -3.13217 0.00119 0.00000 0.00028 0.00024 -3.13193 D8 0.00348 0.00141 0.00000 -0.00066 -0.00066 0.00282 D9 -0.01706 0.00427 0.00000 0.00234 0.00242 -0.01463 D10 3.09361 0.01892 0.00000 0.01552 0.01548 3.10908 D11 3.13328 -0.00076 0.00000 0.00118 0.00124 3.13451 D12 -0.03925 0.01390 0.00000 0.01436 0.01429 -0.02496 D13 0.01460 -0.01241 0.00000 -0.01275 -0.01267 0.00193 D14 -3.08784 -0.00653 0.00000 0.01454 0.01464 -3.07320 D15 -3.09593 -0.02787 0.00000 -0.02544 -0.02546 -3.12139 D16 0.08481 -0.02199 0.00000 0.00185 0.00186 0.08667 D17 -1.69293 -0.02404 0.00000 -0.04807 -0.04824 -1.74116 D18 0.33593 -0.00484 0.00000 -0.02752 -0.02744 0.30849 D19 1.41735 -0.00916 0.00000 -0.03525 -0.03533 1.38202 D20 -2.83698 0.01004 0.00000 -0.01470 -0.01453 -2.85151 D21 0.00051 0.01261 0.00000 0.01553 0.01549 0.01601 D22 -3.13884 0.00642 0.00000 0.00904 0.00900 -3.12985 D23 3.10235 0.00313 0.00000 -0.01191 -0.01178 3.09058 D24 -0.03701 -0.00305 0.00000 -0.01840 -0.01827 -0.05528 D25 0.84030 -0.06303 0.00000 -0.03336 -0.03332 0.80698 D26 2.82627 -0.04755 0.00000 0.00334 0.00253 2.82880 D27 -1.28801 0.02272 0.00000 0.07197 0.07258 -1.21543 D28 -2.26187 -0.05619 0.00000 -0.00576 -0.00561 -2.26748 D29 -0.27590 -0.04070 0.00000 0.03094 0.03023 -0.24566 D30 1.89301 0.02956 0.00000 0.09958 0.10029 1.99330 D31 -0.01332 -0.00441 0.00000 -0.00796 -0.00794 -0.02126 D32 3.13421 -0.00463 0.00000 -0.00699 -0.00701 3.12721 D33 3.12604 0.00177 0.00000 -0.00149 -0.00143 3.12461 D34 -0.00961 0.00155 0.00000 -0.00052 -0.00049 -0.01011 D35 -1.43346 -0.00179 0.00000 -0.00998 -0.00998 -1.44344 D36 -1.10396 0.04619 0.00000 0.01035 0.00819 -1.09577 D37 3.07637 0.01591 0.00000 -0.02702 -0.02727 3.04911 D38 1.05415 -0.01375 0.00000 -0.03191 -0.02950 1.02465 Item Value Threshold Converged? Maximum Force 0.204027 0.000450 NO RMS Force 0.040600 0.000300 NO Maximum Displacement 0.178593 0.001800 NO RMS Displacement 0.049202 0.001200 NO Predicted change in Energy=-1.947347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682258 0.411299 -0.017128 2 6 0 0.585715 -0.128159 0.118934 3 6 0 1.708432 0.707554 0.349527 4 6 0 1.512220 2.109636 0.420599 5 6 0 0.210307 2.641658 0.263594 6 6 0 -0.874420 1.806318 0.060464 7 1 0 -1.538242 -0.241816 -0.186233 8 1 0 0.724334 -1.206247 0.055622 9 1 0 0.063932 3.721001 0.307701 10 1 0 -1.874904 2.221670 -0.046139 11 8 0 4.221541 2.250022 -0.961822 12 16 0 4.827957 0.772921 -0.820146 13 8 0 5.929206 0.719802 0.137251 14 6 0 2.666805 2.998278 0.571702 15 1 0 2.486742 4.057238 0.314050 16 1 0 3.160672 2.937929 1.557543 17 6 0 3.028800 0.107532 0.529892 18 1 0 3.307868 0.039683 1.598636 19 1 0 3.079249 -0.933148 0.164805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384660 0.000000 3 C 2.436719 1.418479 0.000000 4 C 2.809215 2.440725 1.417527 0.000000 5 C 2.418673 2.798882 2.447962 1.415159 0.000000 6 C 1.410328 2.424379 2.821695 2.432643 1.384084 7 H 1.089891 2.148776 3.424796 3.899088 3.402086 8 H 2.144819 1.088806 2.171972 3.427690 3.887653 9 H 3.408291 3.888949 3.433219 2.169512 1.090116 10 H 2.168107 3.406404 3.910165 3.420965 2.149518 11 O 5.321709 4.476942 3.227160 3.044867 4.212484 12 S 5.580151 4.437391 3.332244 3.784226 5.097976 13 O 6.620458 5.410385 4.226127 4.639147 6.034509 14 C 4.272635 3.782928 2.493042 1.464781 2.501298 15 H 4.842015 4.601034 3.439100 2.180412 2.681150 16 H 4.861230 4.254515 2.922820 2.167050 3.235233 17 C 3.763437 2.488594 1.461483 2.514037 3.799554 18 H 4.320867 3.102870 2.136474 2.982755 4.259987 19 H 3.998696 2.620653 2.145965 3.432134 4.584738 6 7 8 9 10 6 C 0.000000 7 H 2.167111 0.000000 8 H 3.410511 2.471411 0.000000 9 H 2.146542 4.302888 4.977695 0.000000 10 H 1.088507 2.490327 4.303139 2.476344 0.000000 11 O 5.216394 6.323440 5.021100 4.589246 6.164894 12 S 5.861783 6.477656 4.639375 5.714819 6.901182 13 O 6.890264 7.536055 5.550407 6.590728 7.949425 14 C 3.771261 5.362378 4.660211 2.714217 4.648867 15 H 4.053191 5.910384 5.556720 2.446039 4.745840 16 H 4.450142 5.935598 5.036438 3.430030 5.333090 17 C 4.282682 4.636028 2.694719 4.679420 5.371006 18 H 4.793590 5.172019 3.256974 5.073632 5.858965 19 H 4.811139 4.682135 2.373211 5.547401 5.877159 11 12 13 14 15 11 O 0.000000 12 S 1.603010 0.000000 13 O 2.542766 1.460198 0.000000 14 C 2.308417 3.400005 4.002931 0.000000 15 H 2.811300 4.189801 4.797947 1.104628 0.000000 16 H 2.818840 3.622224 3.821269 1.104277 1.803693 17 C 2.870210 2.345701 2.990216 2.913624 3.992567 18 H 3.503761 2.949376 3.077275 3.196692 4.297111 19 H 3.564644 2.634156 3.294731 3.973888 5.027652 16 17 18 19 16 H 0.000000 17 C 3.014068 0.000000 18 H 2.902273 1.106660 0.000000 19 H 4.114801 1.104014 1.747724 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 -3.065009 -1.062292 -0.299179 2 6 0 -1.785946 -1.508939 -0.013197 3 6 0 -0.752741 -0.591997 0.308964 4 6 0 -1.048413 0.794336 0.315608 5 6 0 -2.358395 1.230714 0.005452 6 6 0 -3.356896 0.317432 -0.285407 7 1 0 -3.852407 -1.777136 -0.537646 8 1 0 -1.569818 -2.575973 -0.028214 9 1 0 -2.580233 2.298008 0.000521 10 1 0 -4.365526 0.659598 -0.509989 11 8 0 1.778552 1.090145 -0.776170 12 16 0 2.463230 -0.337476 -0.525663 13 8 0 3.456119 -0.291347 0.544021 14 6 0 0.021433 1.764407 0.560503 15 1 0 -0.199987 2.801925 0.252714 16 1 0 0.409246 1.761770 1.594438 17 6 0 0.577563 -1.094360 0.646387 18 1 0 0.743881 -1.117458 1.740234 19 1 0 0.736216 -2.137322 0.320954 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2670603 0.5619784 0.4873508 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 328.6075294267 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.009854 -0.000651 -0.005617 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827722349206E-01 A.U. after 18 cycles NFock= 17 Conv=0.82D-08 -V/T= 1.0025 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 0.008648369 -0.010672520 0.000003168 2 6 -0.015006856 -0.001274683 -0.008195117 3 6 0.040647650 -0.007202241 0.006018739 4 6 0.047054325 0.016489496 -0.005165731 5 6 -0.014163501 0.001466100 -0.010032517 6 6 0.004215862 0.013524664 0.002367569 7 1 -0.000839861 0.000076671 0.000447192 8 1 0.000899984 -0.000068367 0.000290913 9 1 0.000126646 0.000369736 0.000171294 10 1 -0.000178524 -0.000426811 0.000630409 11 8 -0.005516281 -0.041851807 0.024518880 12 16 -0.053347651 0.063270778 0.042305211 13 8 -0.007561068 -0.007161313 -0.009857200 14 6 -0.043017941 -0.009439969 0.014441520 15 1 0.012933942 -0.009864744 -0.012708015 16 1 0.020602502 -0.011982830 -0.021114954 17 6 -0.009909460 -0.016994645 -0.009893124 18 1 0.012877773 0.014525267 -0.015481861 19 1 0.001534091 0.007217217 0.001253622 ------------------------------------------------------------------- Cartesian Forces: Max 0.063270778 RMS 0.019295178 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 0.153820321 RMS 0.030927137 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 --- -0.55534 -0.03235 -0.00531 -0.00009 0.00858 Eigenvalues --- 0.01197 0.01272 0.01703 0.01995 0.02292 Eigenvalues --- 0.02615 0.02747 0.02891 0.03013 0.03539 Eigenvalues --- 0.03803 0.04675 0.06384 0.08025 0.09472 Eigenvalues --- 0.10920 0.10956 0.11109 0.11186 0.12391 Eigenvalues --- 0.12694 0.14723 0.15194 0.15755 0.16130 Eigenvalues --- 0.17735 0.23630 0.23919 0.24289 0.24753 Eigenvalues --- 0.25060 0.26215 0.26380 0.26815 0.27723 Eigenvalues --- 0.28125 0.31269 0.34231 0.40688 0.46027 Eigenvalues --- 0.51161 0.52598 0.53239 0.54075 0.68915 Eigenvalues --- 1.07376 Eigenvectors required to have negative eigenvalues: A19 R14 A21 R13 A24 1 -0.54517 -0.44669 -0.33394 0.27006 0.21304 R7 D25 D28 A11 D26 1 0.20621 -0.19316 -0.18526 -0.11673 -0.10382 RFO step: Lambda0=5.936692299D-02 Lambda=-1.22625255D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.05921618 RMS(Int)= 0.00244247 Iteration 2 RMS(Cart)= 0.00329201 RMS(Int)= 0.00069972 Iteration 3 RMS(Cart)= 0.00001174 RMS(Int)= 0.00069970 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61663 -0.00115 0.00000 -0.01846 -0.01847 2.59816 R2 2.66513 0.01522 0.00000 0.01900 0.01897 2.68410 R3 2.05960 0.00054 0.00000 0.00116 0.00116 2.06076 R4 2.68054 0.00843 0.00000 0.02280 0.02282 2.70336 R5 2.05754 0.00017 0.00000 0.00131 0.00131 2.05886 R6 2.67874 0.00564 0.00000 0.01781 0.01784 2.69658 R7 2.76180 -0.00086 0.00000 -0.03463 -0.03463 2.72717 R8 2.67426 0.00553 0.00000 0.02755 0.02756 2.70183 R9 2.76803 -0.06629 0.00000 -0.06111 -0.06111 2.70693 R10 2.61554 -0.00639 0.00000 -0.02068 -0.02070 2.59484 R11 2.06002 0.00036 0.00000 0.00117 0.00117 2.06119 R12 2.05698 -0.00006 0.00000 0.00047 0.00047 2.05745 R13 3.02925 -0.07188 0.00000 -0.10376 -0.10376 2.92549 R14 4.36228 -0.08720 0.00000 0.21915 0.21915 4.58142 R15 2.75938 -0.01190 0.00000 -0.00292 -0.00292 2.75645 R16 2.08745 -0.00860 0.00000 -0.00778 -0.00778 2.07967 R17 2.08678 -0.00898 0.00000 -0.00741 -0.00741 2.07937 R18 2.09128 -0.01259 0.00000 -0.00813 -0.00813 2.08316 R19 2.08628 -0.00715 0.00000 0.00209 0.00209 2.08837 A1 2.09987 0.00599 0.00000 0.00103 0.00098 2.10085 A2 2.09553 -0.00242 0.00000 0.00408 0.00410 2.09963 A3 2.08779 -0.00357 0.00000 -0.00510 -0.00508 2.08271 A4 2.10742 -0.00224 0.00000 0.00892 0.00892 2.11634 A5 2.09051 0.00212 0.00000 0.00016 0.00016 2.09066 A6 2.08524 0.00014 0.00000 -0.00907 -0.00907 2.07616 A7 2.07297 -0.01072 0.00000 -0.00929 -0.00926 2.06371 A8 2.08662 0.01707 0.00000 -0.01519 -0.01523 2.07139 A9 2.12345 -0.00616 0.00000 0.02464 0.02460 2.14805 A10 2.08705 0.01711 0.00000 -0.00869 -0.00866 2.07839 A11 2.08993 -0.06138 0.00000 0.02375 0.02369 2.11362 A12 2.10427 0.04392 0.00000 -0.01576 -0.01579 2.08848 A13 2.10643 -0.01119 0.00000 0.00853 0.00851 2.11494 A14 2.08434 0.00539 0.00000 -0.00992 -0.00992 2.07443 A15 2.09240 0.00578 0.00000 0.00137 0.00137 2.09377 A16 2.09240 0.00097 0.00000 -0.00060 -0.00065 2.09175 A17 2.09126 -0.00089 0.00000 -0.00457 -0.00454 2.08672 A18 2.09950 -0.00008 0.00000 0.00517 0.00520 2.10470 A19 2.08835 -0.15382 0.00000 -0.01720 -0.01720 2.07115 A20 1.95711 0.02190 0.00000 0.03949 0.03949 1.99660 A21 1.83973 -0.12532 0.00000 -0.08497 -0.08508 1.75465 A22 2.01423 0.04648 0.00000 0.03014 0.02964 2.04387 A23 1.99485 0.02565 0.00000 0.03655 0.03254 2.02740 A24 1.83960 0.05344 0.00000 0.05712 0.05818 1.89778 A25 1.84849 -0.00357 0.00000 -0.06970 -0.06978 1.77871 A26 1.91084 -0.00419 0.00000 0.01752 0.01647 1.92731 A27 1.95215 0.02007 0.00000 0.03255 0.03247 1.98462 A28 1.96869 0.00407 0.00000 -0.00053 -0.00061 1.96808 A29 1.82352 0.00194 0.00000 -0.00486 -0.00501 1.81852 D1 0.00964 0.00353 0.00000 0.00428 0.00424 0.01388 D2 -3.13953 0.00711 0.00000 0.00516 0.00515 -3.13438 D3 -3.13318 -0.00035 0.00000 0.00249 0.00246 -3.13072 D4 0.00083 0.00324 0.00000 0.00338 0.00338 0.00421 D5 0.00844 -0.00301 0.00000 -0.00237 -0.00239 0.00605 D6 -3.14000 -0.00280 0.00000 -0.00195 -0.00193 3.14126 D7 -3.13193 0.00085 0.00000 -0.00060 -0.00064 -3.13257 D8 0.00282 0.00106 0.00000 -0.00018 -0.00018 0.00264 D9 -0.01463 0.00306 0.00000 0.00173 0.00181 -0.01283 D10 3.10908 0.01480 0.00000 0.01159 0.01155 3.12063 D11 3.13451 -0.00053 0.00000 0.00081 0.00086 3.13538 D12 -0.02496 0.01121 0.00000 0.01067 0.01061 -0.01435 D13 0.00193 -0.00986 0.00000 -0.00933 -0.00928 -0.00735 D14 -3.07320 -0.00552 0.00000 0.00325 0.00340 -3.06979 D15 -3.12139 -0.02211 0.00000 -0.01897 -0.01904 -3.14043 D16 0.08667 -0.01777 0.00000 -0.00640 -0.00635 0.08031 D17 -1.74116 -0.02406 0.00000 -0.05516 -0.05526 -1.79642 D18 0.30849 -0.00518 0.00000 -0.03951 -0.03950 0.26900 D19 1.38202 -0.01201 0.00000 -0.04538 -0.04540 1.33662 D20 -2.85151 0.00687 0.00000 -0.02973 -0.02964 -2.88115 D21 0.01601 0.01038 0.00000 0.01131 0.01128 0.02729 D22 -3.12985 0.00531 0.00000 0.00564 0.00560 -3.12425 D23 3.09058 0.00191 0.00000 0.00016 0.00031 3.09089 D24 -0.05528 -0.00317 0.00000 -0.00551 -0.00537 -0.06065 D25 0.80698 -0.04765 0.00000 -0.03505 -0.03505 0.77193 D26 2.82880 -0.03986 0.00000 -0.00480 -0.00562 2.82317 D27 -1.21543 0.02285 0.00000 0.08453 0.08527 -1.13016 D28 -2.26748 -0.04217 0.00000 -0.02264 -0.02258 -2.29006 D29 -0.24566 -0.03438 0.00000 0.00760 0.00684 -0.23882 D30 1.99330 0.02833 0.00000 0.09694 0.09774 2.09104 D31 -0.02126 -0.00380 0.00000 -0.00548 -0.00545 -0.02672 D32 3.12721 -0.00402 0.00000 -0.00586 -0.00588 3.12133 D33 3.12461 0.00130 0.00000 0.00025 0.00032 3.12493 D34 -0.01011 0.00108 0.00000 -0.00014 -0.00011 -0.01021 D35 -1.44344 -0.00241 0.00000 -0.01373 -0.01373 -1.45717 D36 -1.09577 0.02892 0.00000 0.01406 0.01091 -1.08486 D37 3.04911 0.01145 0.00000 -0.00669 -0.00685 3.04226 D38 1.02465 -0.00634 0.00000 -0.02125 -0.01794 1.00672 Item Value Threshold Converged? Maximum Force 0.153820 0.000450 NO RMS Force 0.030927 0.000300 NO Maximum Displacement 0.207454 0.001800 NO RMS Displacement 0.060292 0.001200 NO Predicted change in Energy=-2.209110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644428 0.404810 -0.032965 2 6 0 0.621498 -0.112873 0.107545 3 6 0 1.746289 0.734517 0.359061 4 6 0 1.525595 2.141646 0.445780 5 6 0 0.200608 2.649407 0.270399 6 6 0 -0.860890 1.805956 0.052916 7 1 0 -1.492298 -0.256564 -0.214350 8 1 0 0.777668 -1.188560 0.033244 9 1 0 0.038784 3.726878 0.321134 10 1 0 -1.868799 2.201699 -0.060653 11 8 0 4.193289 2.148477 -0.997374 12 16 0 4.723373 0.709156 -0.787653 13 8 0 5.848725 0.610022 0.135073 14 6 0 2.618382 3.053388 0.608381 15 1 0 2.430893 4.109663 0.362908 16 1 0 3.182020 2.972128 1.549917 17 6 0 3.046231 0.129610 0.523200 18 1 0 3.378434 0.070734 1.572662 19 1 0 3.078579 -0.916920 0.169624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374885 0.000000 3 C 2.444979 1.430554 0.000000 4 C 2.820424 2.452478 1.426968 0.000000 5 C 2.417505 2.798904 2.462478 1.429745 0.000000 6 C 1.420366 2.425359 2.835329 2.441791 1.373131 7 H 1.090505 2.142988 3.435039 3.910865 3.397879 8 H 2.136720 1.089501 2.177754 3.438001 3.888346 9 H 3.410029 3.889584 3.445466 2.176948 1.090735 10 H 2.174548 3.403985 3.923983 3.432491 2.143008 11 O 5.232014 4.369467 3.134806 3.033040 4.218967 12 S 5.429132 4.278141 3.190396 3.714723 5.033831 13 O 6.498568 5.277048 4.110431 4.596940 6.006549 14 C 4.251143 3.776717 2.489953 1.432444 2.474482 15 H 4.831175 4.600971 3.443880 2.167839 2.667410 16 H 4.872201 4.260744 2.913136 2.156980 3.260389 17 C 3.742461 2.472023 1.443157 2.523215 3.809312 18 H 4.344314 3.127455 2.139470 2.998591 4.294651 19 H 3.955856 2.586038 2.130288 3.441344 4.583837 6 7 8 9 10 6 C 0.000000 7 H 2.173499 0.000000 8 H 3.413559 2.466306 0.000000 9 H 2.138059 4.301019 4.978992 0.000000 10 H 1.088756 2.491673 4.301914 2.472004 0.000000 11 O 5.173506 6.222801 4.885127 4.635701 6.134264 12 S 5.752697 6.316317 4.454637 5.681674 6.798010 13 O 6.815860 7.400249 5.381532 6.595818 7.882380 14 C 3.737641 5.341382 4.659736 2.681496 4.616034 15 H 4.029764 5.898186 5.559947 2.422902 4.723038 16 H 4.466105 5.948642 5.039100 3.458249 5.357077 17 C 4.277487 4.614256 2.669084 4.693176 5.365814 18 H 4.826230 5.198516 3.274082 5.107541 5.894250 19 H 4.790312 4.634266 2.320901 5.552312 5.852808 11 12 13 14 15 11 O 0.000000 12 S 1.548101 0.000000 13 O 2.527795 1.458653 0.000000 14 C 2.424386 3.446059 4.077888 0.000000 15 H 2.966927 4.259425 4.897037 1.100512 0.000000 16 H 2.861775 3.600145 3.833098 1.100356 1.807531 17 C 2.775556 2.206132 2.869741 2.956144 4.030528 18 H 3.403834 2.790615 2.908579 3.225483 4.321375 19 H 3.464264 2.503168 3.163298 4.020900 5.071824 16 17 18 19 16 H 0.000000 17 C 3.025309 0.000000 18 H 2.908123 1.102359 0.000000 19 H 4.128027 1.105119 1.741807 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 -2.976492 -1.133903 -0.282577 2 6 0 -1.689601 -1.517817 0.012093 3 6 0 -0.682243 -0.553812 0.332107 4 6 0 -1.041909 0.827056 0.323083 5 6 0 -2.382645 1.193822 -0.011703 6 6 0 -3.331319 0.241399 -0.291695 7 1 0 -3.734589 -1.882710 -0.514479 8 1 0 -1.426220 -2.575001 0.009764 9 1 0 -2.649296 2.251238 -0.033453 10 1 0 -4.354198 0.530661 -0.527143 11 8 0 1.751093 1.036899 -0.840719 12 16 0 2.388678 -0.333076 -0.504163 13 8 0 3.414336 -0.282089 0.531739 14 6 0 -0.062859 1.848175 0.548186 15 1 0 -0.321572 2.869626 0.230648 16 1 0 0.403066 1.862286 1.544929 17 6 0 0.644003 -1.020105 0.658213 18 1 0 0.867294 -1.002075 1.737570 19 1 0 0.811636 -2.072170 0.364366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2517125 0.5807413 0.5014164 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 330.2215597150 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.013981 -0.001441 -0.007749 Ang= 1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.626184494800E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 1.0018 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 0.006278721 -0.008491783 -0.000360478 2 6 -0.010966233 -0.000692603 -0.008726879 3 6 0.030359361 -0.004996354 0.006857298 4 6 0.036496930 0.013607935 -0.005241736 5 6 -0.011177380 0.001418112 -0.010457488 6 6 0.002441212 0.010632223 0.001883895 7 1 -0.000958183 0.000333546 0.000569695 8 1 0.001092152 -0.000129710 0.000431939 9 1 0.000568408 0.000432487 0.000253737 10 1 -0.000384624 -0.000733712 0.000597085 11 8 -0.003360009 -0.028839761 0.016109967 12 16 -0.035086617 0.052000978 0.028867861 13 8 -0.004461560 -0.006562136 -0.006258161 14 6 -0.040864982 -0.008496877 0.022993086 15 1 0.010636429 -0.007550401 -0.010906028 16 1 0.019949326 -0.010275396 -0.021135920 17 6 -0.012630329 -0.019464726 -0.005701084 18 1 0.012103611 0.014604670 -0.012214999 19 1 -0.000036234 0.003203507 0.002438211 ------------------------------------------------------------------- Cartesian Forces: Max 0.052000978 RMS 0.015553899 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 0.104266296 RMS 0.020400493 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.57866 -0.01439 -0.00804 0.00086 0.00818 Eigenvalues --- 0.01197 0.01271 0.01668 0.02107 0.02320 Eigenvalues --- 0.02736 0.02775 0.02889 0.03021 0.03662 Eigenvalues --- 0.03891 0.04677 0.06328 0.08358 0.09511 Eigenvalues --- 0.10918 0.10932 0.11113 0.11145 0.12504 Eigenvalues --- 0.12791 0.14769 0.15206 0.15758 0.16133 Eigenvalues --- 0.17887 0.23632 0.23911 0.24652 0.24826 Eigenvalues --- 0.25283 0.26318 0.26415 0.27413 0.28117 Eigenvalues --- 0.28955 0.31603 0.34815 0.40853 0.46079 Eigenvalues --- 0.51295 0.52605 0.53260 0.54157 0.68915 Eigenvalues --- 1.10233 Eigenvectors required to have negative eigenvalues: A19 R14 A21 R13 R7 1 0.52766 0.49543 0.30741 -0.27685 -0.20576 A24 D25 D28 A11 D26 1 -0.19721 0.17745 0.17255 0.12561 0.10381 RFO step: Lambda0=2.166936850D-02 Lambda=-7.45967283D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.05681336 RMS(Int)= 0.00223493 Iteration 2 RMS(Cart)= 0.00385691 RMS(Int)= 0.00068045 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00068043 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59816 -0.00125 0.00000 -0.01772 -0.01774 2.58041 R2 2.68410 0.01015 0.00000 0.01798 0.01794 2.70204 R3 2.06076 0.00045 0.00000 0.00040 0.00040 2.06115 R4 2.70336 0.00719 0.00000 0.02083 0.02084 2.72419 R5 2.05886 0.00026 0.00000 -0.00002 -0.00002 2.05884 R6 2.69658 0.01019 0.00000 0.01042 0.01046 2.70704 R7 2.72717 -0.00157 0.00000 -0.05236 -0.05236 2.67481 R8 2.70183 0.00644 0.00000 0.01879 0.01882 2.72064 R9 2.70693 -0.04340 0.00000 -0.05472 -0.05472 2.65221 R10 2.59484 -0.00461 0.00000 -0.01685 -0.01686 2.57798 R11 2.06119 0.00035 0.00000 0.00050 0.00050 2.06169 R12 2.05745 0.00003 0.00000 -0.00055 -0.00055 2.05690 R13 2.92549 -0.05272 0.00000 -0.12083 -0.12083 2.80466 R14 4.58142 -0.05971 0.00000 -0.20814 -0.20814 4.37328 R15 2.75645 -0.00695 0.00000 -0.01473 -0.01473 2.74173 R16 2.07967 -0.00663 0.00000 -0.00625 -0.00625 2.07342 R17 2.07937 -0.00711 0.00000 -0.00617 -0.00617 2.07320 R18 2.08316 -0.00876 0.00000 -0.01671 -0.01671 2.06644 R19 2.08837 -0.00381 0.00000 -0.01348 -0.01348 2.07489 A1 2.10085 0.00392 0.00000 0.00138 0.00134 2.10218 A2 2.09963 -0.00110 0.00000 0.00615 0.00617 2.10580 A3 2.08271 -0.00283 0.00000 -0.00753 -0.00751 2.07520 A4 2.11634 0.00039 0.00000 0.00274 0.00273 2.11907 A5 2.09066 0.00099 0.00000 0.00780 0.00779 2.09846 A6 2.07616 -0.00137 0.00000 -0.01058 -0.01059 2.06558 A7 2.06371 -0.00838 0.00000 -0.00350 -0.00346 2.06026 A8 2.07139 0.00528 0.00000 0.00931 0.00925 2.08064 A9 2.14805 0.00316 0.00000 -0.00571 -0.00577 2.14228 A10 2.07839 0.00870 0.00000 -0.00666 -0.00673 2.07166 A11 2.11362 -0.02967 0.00000 -0.01744 -0.01762 2.09600 A12 2.08848 0.02073 0.00000 0.02170 0.02143 2.10990 A13 2.11494 -0.00537 0.00000 0.00502 0.00506 2.12000 A14 2.07443 0.00200 0.00000 -0.01048 -0.01051 2.06392 A15 2.09377 0.00333 0.00000 0.00542 0.00539 2.09916 A16 2.09175 0.00064 0.00000 0.00072 0.00070 2.09244 A17 2.08672 -0.00109 0.00000 -0.00694 -0.00693 2.07979 A18 2.10470 0.00045 0.00000 0.00622 0.00624 2.11094 A19 2.07115 -0.10427 0.00000 0.04041 0.04041 2.11156 A20 1.99660 0.01997 0.00000 0.06380 0.06380 2.06040 A21 1.75465 -0.07799 0.00000 0.05077 0.05069 1.80534 A22 2.04387 0.02901 0.00000 0.02255 0.02230 2.06617 A23 2.02740 0.01675 0.00000 0.02295 0.02317 2.05057 A24 1.89778 0.03234 0.00000 -0.03597 -0.03684 1.86094 A25 1.77871 -0.00918 0.00000 -0.07605 -0.07650 1.70221 A26 1.92731 -0.00242 0.00000 -0.00188 -0.00386 1.92344 A27 1.98462 0.01677 0.00000 0.05438 0.05222 2.03684 A28 1.96808 0.00191 0.00000 0.03792 0.03571 2.00378 A29 1.81852 0.00190 0.00000 0.03110 0.02767 1.84618 D1 0.01388 0.00237 0.00000 0.00858 0.00863 0.02250 D2 -3.13438 0.00458 0.00000 0.00098 0.00093 -3.13345 D3 -3.13072 0.00000 0.00000 0.00915 0.00920 -3.12152 D4 0.00421 0.00221 0.00000 0.00155 0.00151 0.00571 D5 0.00605 -0.00204 0.00000 0.00006 0.00009 0.00614 D6 3.14126 -0.00163 0.00000 0.00021 0.00018 3.14143 D7 -3.13257 0.00030 0.00000 -0.00053 -0.00050 -3.13307 D8 0.00264 0.00071 0.00000 -0.00038 -0.00041 0.00223 D9 -0.01283 0.00207 0.00000 -0.00813 -0.00820 -0.02102 D10 3.12063 0.00965 0.00000 0.00395 0.00388 3.12451 D11 3.13538 -0.00012 0.00000 -0.00066 -0.00071 3.13466 D12 -0.01435 0.00745 0.00000 0.01141 0.01137 -0.00298 D13 -0.00735 -0.00662 0.00000 -0.00046 -0.00039 -0.00775 D14 -3.06979 -0.00412 0.00000 0.03363 0.03321 -3.03658 D15 -3.14043 -0.01456 0.00000 -0.01318 -0.01300 3.12975 D16 0.08031 -0.01206 0.00000 0.02091 0.02060 0.10091 D17 -1.79642 -0.02170 0.00000 -0.10096 -0.10214 -1.89856 D18 0.26900 -0.00586 0.00000 0.00592 0.00712 0.27611 D19 1.33662 -0.01379 0.00000 -0.08825 -0.08945 1.24717 D20 -2.88115 0.00205 0.00000 0.01863 0.01981 -2.86134 D21 0.02729 0.00700 0.00000 0.00900 0.00900 0.03629 D22 -3.12425 0.00328 0.00000 0.00385 0.00393 -3.12032 D23 3.09089 0.00222 0.00000 -0.02637 -0.02669 3.06420 D24 -0.06065 -0.00150 0.00000 -0.03152 -0.03176 -0.09241 D25 0.77193 -0.02856 0.00000 0.02419 0.02394 0.79587 D26 2.82317 -0.02785 0.00000 0.02528 0.02536 2.84853 D27 -1.13016 0.02159 0.00000 0.07536 0.07540 -1.05476 D28 -2.29006 -0.02549 0.00000 0.05976 0.05959 -2.23046 D29 -0.23882 -0.02478 0.00000 0.06084 0.06101 -0.17780 D30 2.09104 0.02466 0.00000 0.11092 0.11106 2.20209 D31 -0.02672 -0.00255 0.00000 -0.00894 -0.00902 -0.03574 D32 3.12133 -0.00296 0.00000 -0.00905 -0.00906 3.11226 D33 3.12493 0.00122 0.00000 -0.00365 -0.00376 3.12117 D34 -0.01021 0.00081 0.00000 -0.00375 -0.00380 -0.01401 D35 -1.45717 -0.00282 0.00000 0.00548 0.00548 -1.45170 D36 -1.08486 0.01282 0.00000 -0.02279 -0.02255 -1.10741 D37 3.04226 0.00640 0.00000 -0.05947 -0.05772 2.98453 D38 1.00672 0.00046 0.00000 -0.00584 -0.00782 0.99889 Item Value Threshold Converged? Maximum Force 0.104266 0.000450 NO RMS Force 0.020400 0.000300 NO Maximum Displacement 0.230832 0.001800 NO RMS Displacement 0.056156 0.001200 NO Predicted change in Energy=-1.979819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654040 0.402531 -0.043707 2 6 0 0.595016 -0.124902 0.118319 3 6 0 1.734845 0.713688 0.393478 4 6 0 1.527374 2.129149 0.467550 5 6 0 0.200255 2.645371 0.255382 6 6 0 -0.858869 1.815753 0.029419 7 1 0 -1.510927 -0.245199 -0.233043 8 1 0 0.748347 -1.201651 0.054374 9 1 0 0.054203 3.725882 0.293403 10 1 0 -1.863300 2.213675 -0.103000 11 8 0 4.142901 2.192396 -0.943178 12 16 0 4.720259 0.831307 -0.813449 13 8 0 5.860616 0.654852 0.066009 14 6 0 2.623374 2.994660 0.607024 15 1 0 2.479138 4.059104 0.383380 16 1 0 3.251650 2.876542 1.498611 17 6 0 3.005002 0.115614 0.573788 18 1 0 3.409054 0.117122 1.589914 19 1 0 3.079056 -0.922722 0.224577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365496 0.000000 3 C 2.448412 1.441581 0.000000 4 C 2.828632 2.464143 1.432502 0.000000 5 C 2.418595 2.801613 2.470918 1.439703 0.000000 6 C 1.429860 2.426485 2.841556 2.446289 1.364210 7 H 1.090715 2.138440 3.441952 3.919137 3.394421 8 H 2.133005 1.089489 2.180984 3.445552 3.891065 9 H 3.414662 3.892515 3.450781 2.179476 1.091001 10 H 2.178548 3.400184 3.929772 3.439381 2.138472 11 O 5.198394 4.368539 3.126013 2.972395 4.145622 12 S 5.446048 4.335915 3.222298 3.676937 4.986347 13 O 6.520463 5.323278 4.139164 4.594755 6.003141 14 C 4.228951 3.752964 2.457218 1.403488 2.473289 15 H 4.834225 4.596312 3.427227 2.153524 2.684834 16 H 4.873796 4.239289 2.863556 2.143551 3.303039 17 C 3.721855 2.464413 1.415451 2.499798 3.790468 18 H 4.388498 3.184804 2.142504 2.974673 4.297605 19 H 3.970425 2.611180 2.124445 3.432298 4.584728 6 7 8 9 10 6 C 0.000000 7 H 2.177519 0.000000 8 H 3.418844 2.470168 0.000000 9 H 2.133537 4.300728 4.981923 0.000000 10 H 1.088466 2.487396 4.302316 2.474010 0.000000 11 O 5.109354 6.197736 4.902822 4.538520 6.064718 12 S 5.727672 6.350073 4.545560 5.601407 6.764535 13 O 6.819128 7.432306 5.438936 6.572470 7.881458 14 C 3.721487 5.319290 4.629274 2.689551 4.609156 15 H 4.037351 5.901493 5.547921 2.449376 4.743306 16 H 4.492233 5.951977 4.998400 3.521018 5.400673 17 C 4.256326 4.601606 2.664108 4.671174 5.344181 18 H 4.851357 5.259341 3.343114 5.095009 5.921083 19 H 4.800478 4.662232 2.353503 5.546530 5.862694 11 12 13 14 15 11 O 0.000000 12 S 1.484161 0.000000 13 O 2.516555 1.450860 0.000000 14 C 2.314242 3.330880 4.030773 0.000000 15 H 2.830629 4.107760 4.808747 1.097206 0.000000 16 H 2.687883 3.418394 3.714156 1.097091 1.799713 17 C 2.812298 2.319213 2.950109 2.904419 3.982951 18 H 3.355868 2.829394 2.936255 3.140636 4.226073 19 H 3.492760 2.616804 3.201711 3.962296 5.020329 16 17 18 19 16 H 0.000000 17 C 2.922132 0.000000 18 H 2.765414 1.093515 0.000000 19 H 4.010905 1.097986 1.747661 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 -2.998701 -1.087121 -0.316743 2 6 0 -1.739529 -1.514752 -0.006586 3 6 0 -0.699057 -0.585929 0.357916 4 6 0 -1.014548 0.811395 0.361437 5 6 0 -2.344947 1.220665 -0.006367 6 6 0 -3.311309 0.308145 -0.313808 7 1 0 -3.781529 -1.802170 -0.572760 8 1 0 -1.503176 -2.578242 -0.017289 9 1 0 -2.571575 2.287770 -0.020794 10 1 0 -4.321762 0.625837 -0.564438 11 8 0 1.725778 1.033897 -0.768272 12 16 0 2.382301 -0.276071 -0.532266 13 8 0 3.431525 -0.343138 0.467546 14 6 0 -0.004928 1.760191 0.585562 15 1 0 -0.200547 2.804535 0.311808 16 1 0 0.531005 1.713112 1.541684 17 6 0 0.584160 -1.081909 0.690870 18 1 0 0.875790 -1.023317 1.743150 19 1 0 0.769719 -2.120568 0.387012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2858263 0.5819481 0.5041708 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 331.0965657906 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.014972 -0.001081 0.005577 Ang= -1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.444383327647E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0013 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 0.003413374 -0.007017383 -0.000462641 2 6 -0.007592926 -0.001601988 -0.010197374 3 6 0.023503206 -0.007480164 0.007735384 4 6 0.024557510 0.008445542 -0.007618065 5 6 -0.007629923 0.003234909 -0.009275949 6 6 0.000655035 0.007920984 0.000933884 7 1 -0.000788222 0.000525062 0.000701528 8 1 0.000973476 -0.000106093 0.000466449 9 1 0.000736023 0.000296132 0.000427565 10 1 -0.000425966 -0.000789385 0.000502509 11 8 -0.009514431 -0.002893974 0.007961060 12 16 -0.019525388 0.018728125 0.029036956 13 8 -0.004930750 -0.005489778 -0.006704290 14 6 -0.029600818 0.004196481 0.027473850 15 1 0.008054098 -0.006102223 -0.009770044 16 1 0.017546062 -0.009618194 -0.020375432 17 6 -0.013103567 -0.019980649 -0.000501040 18 1 0.012585696 0.014990576 -0.011608765 19 1 0.001087511 0.002742019 0.001274415 ------------------------------------------------------------------- Cartesian Forces: Max 0.029600818 RMS 0.011430225 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 0.079788957 RMS 0.015825021 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.54606 -0.02232 -0.00305 0.00076 0.00700 Eigenvalues --- 0.01196 0.01266 0.01602 0.01962 0.02283 Eigenvalues --- 0.02728 0.02772 0.02881 0.03018 0.03612 Eigenvalues --- 0.03811 0.04943 0.06309 0.08425 0.09434 Eigenvalues --- 0.10756 0.10921 0.11031 0.11119 0.12493 Eigenvalues --- 0.12788 0.14708 0.15205 0.15754 0.16128 Eigenvalues --- 0.17365 0.23629 0.23913 0.24652 0.24800 Eigenvalues --- 0.25340 0.26333 0.26436 0.27547 0.28119 Eigenvalues --- 0.30779 0.31524 0.35509 0.40883 0.46182 Eigenvalues --- 0.51206 0.52595 0.53246 0.54114 0.69029 Eigenvalues --- 1.09880 Eigenvectors required to have negative eigenvalues: R14 A19 A21 R13 R7 1 -0.53737 -0.52648 -0.29894 0.23882 0.20139 A24 D25 D28 A11 D26 1 0.20077 -0.17916 -0.16726 -0.12627 -0.09890 RFO step: Lambda0=1.695993583D-02 Lambda=-6.31789512D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.07968679 RMS(Int)= 0.01711476 Iteration 2 RMS(Cart)= 0.02259196 RMS(Int)= 0.00284222 Iteration 3 RMS(Cart)= 0.00072592 RMS(Int)= 0.00274980 Iteration 4 RMS(Cart)= 0.00000364 RMS(Int)= 0.00274980 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00274980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58041 0.00098 0.00000 -0.02197 -0.02210 2.55831 R2 2.70204 0.00937 0.00000 0.02943 0.02925 2.73130 R3 2.06115 0.00019 0.00000 -0.00044 -0.00044 2.06071 R4 2.72419 0.00657 0.00000 0.03591 0.03596 2.76016 R5 2.05884 0.00021 0.00000 0.00090 0.00090 2.05973 R6 2.70704 0.01191 0.00000 0.04068 0.04086 2.74789 R7 2.67481 0.00008 0.00000 -0.07573 -0.07573 2.59908 R8 2.72064 0.00531 0.00000 0.03988 0.03999 2.76064 R9 2.65221 -0.02763 0.00000 -0.05307 -0.05307 2.59914 R10 2.57798 -0.00125 0.00000 -0.02121 -0.02126 2.55672 R11 2.06169 0.00021 0.00000 0.00115 0.00115 2.06284 R12 2.05690 0.00004 0.00000 -0.00017 -0.00017 2.05674 R13 2.80466 -0.01970 0.00000 0.01647 0.01647 2.82113 R14 4.37328 -0.04618 0.00000 0.04540 0.04540 4.41869 R15 2.74173 -0.00727 0.00000 -0.02178 -0.02178 2.71995 R16 2.07342 -0.00499 0.00000 -0.01608 -0.01608 2.05734 R17 2.07320 -0.00548 0.00000 -0.02396 -0.02396 2.04924 R18 2.06644 -0.00612 0.00000 -0.01710 -0.01710 2.04934 R19 2.07489 -0.00293 0.00000 -0.00970 -0.00970 2.06519 A1 2.10218 0.00347 0.00000 -0.00055 -0.00075 2.10144 A2 2.10580 -0.00084 0.00000 0.01314 0.01324 2.11904 A3 2.07520 -0.00263 0.00000 -0.01260 -0.01249 2.06271 A4 2.11907 -0.00042 0.00000 0.00970 0.00971 2.12878 A5 2.09846 0.00131 0.00000 0.00991 0.00987 2.10833 A6 2.06558 -0.00088 0.00000 -0.01975 -0.01978 2.04580 A7 2.06026 -0.00634 0.00000 -0.00471 -0.00461 2.05565 A8 2.08064 0.00680 0.00000 -0.01048 -0.01089 2.06975 A9 2.14228 -0.00048 0.00000 0.01504 0.01463 2.15691 A10 2.07166 0.00708 0.00000 -0.02313 -0.02323 2.04842 A11 2.09600 -0.02538 0.00000 0.03713 0.03608 2.13207 A12 2.10990 0.01802 0.00000 -0.02044 -0.02112 2.08879 A13 2.12000 -0.00496 0.00000 0.01632 0.01645 2.13646 A14 2.06392 0.00161 0.00000 -0.02336 -0.02344 2.04048 A15 2.09916 0.00331 0.00000 0.00692 0.00682 2.10598 A16 2.09244 0.00105 0.00000 0.00162 0.00151 2.09395 A17 2.07979 -0.00137 0.00000 -0.01373 -0.01367 2.06612 A18 2.11094 0.00033 0.00000 0.01211 0.01217 2.12311 A19 2.11156 -0.07979 0.00000 -0.03354 -0.03354 2.07802 A20 2.06040 0.01849 0.00000 0.08855 0.08855 2.14895 A21 1.80534 -0.06407 0.00000 -0.07085 -0.06855 1.73678 A22 2.06617 0.02330 0.00000 0.02270 0.01578 2.08195 A23 2.05057 0.01273 0.00000 0.07941 0.06860 2.11917 A24 1.86094 0.02648 0.00000 -0.00081 0.00002 1.86096 A25 1.70221 -0.00748 0.00000 -0.15212 -0.14892 1.55329 A26 1.92344 -0.00228 0.00000 0.05656 0.04803 1.97148 A27 2.03684 0.01509 0.00000 0.10059 0.09186 2.12871 A28 2.00378 0.00345 0.00000 0.05427 0.04529 2.04907 A29 1.84618 0.00108 0.00000 0.05021 0.03892 1.88511 D1 0.02250 0.00218 0.00000 0.01715 0.01696 0.03947 D2 -3.13345 0.00353 0.00000 0.00524 0.00509 -3.12835 D3 -3.12152 0.00037 0.00000 0.01707 0.01698 -3.10454 D4 0.00571 0.00172 0.00000 0.00516 0.00511 0.01082 D5 0.00614 -0.00153 0.00000 -0.00365 -0.00374 0.00239 D6 3.14143 -0.00130 0.00000 -0.00280 -0.00266 3.13877 D7 -3.13307 0.00025 0.00000 -0.00360 -0.00379 -3.13686 D8 0.00223 0.00047 0.00000 -0.00275 -0.00271 -0.00048 D9 -0.02102 0.00108 0.00000 -0.01307 -0.01284 -0.03386 D10 3.12451 0.00752 0.00000 0.02647 0.02649 -3.13218 D11 3.13466 -0.00027 0.00000 -0.00161 -0.00160 3.13306 D12 -0.00298 0.00617 0.00000 0.03794 0.03773 0.03475 D13 -0.00775 -0.00473 0.00000 -0.00340 -0.00325 -0.01100 D14 -3.03658 -0.00309 0.00000 0.06233 0.06313 -2.97346 D15 3.12975 -0.01139 0.00000 -0.04450 -0.04477 3.08498 D16 0.10091 -0.00975 0.00000 0.02123 0.02161 0.12252 D17 -1.89856 -0.02219 0.00000 -0.32166 -0.32484 -2.22339 D18 0.27611 -0.00372 0.00000 -0.10741 -0.10452 0.17160 D19 1.24717 -0.01543 0.00000 -0.28012 -0.28301 0.96416 D20 -2.86134 0.00305 0.00000 -0.06587 -0.06269 -2.92403 D21 0.03629 0.00537 0.00000 0.01684 0.01642 0.05271 D22 -3.12032 0.00260 0.00000 0.00740 0.00693 -3.11339 D23 3.06420 0.00081 0.00000 -0.04559 -0.04440 3.01980 D24 -0.09241 -0.00196 0.00000 -0.05502 -0.05388 -0.14629 D25 0.79587 -0.02199 0.00000 0.02503 0.02334 0.81921 D26 2.84853 -0.02274 0.00000 -0.01552 -0.01783 2.83070 D27 -1.05476 0.02097 0.00000 0.21849 0.22154 -0.83322 D28 -2.23046 -0.01952 0.00000 0.09228 0.09123 -2.13924 D29 -0.17780 -0.02027 0.00000 0.05174 0.05006 -0.12774 D30 2.20209 0.02344 0.00000 0.28574 0.28943 2.49152 D31 -0.03574 -0.00216 0.00000 -0.01383 -0.01359 -0.04933 D32 3.11226 -0.00238 0.00000 -0.01460 -0.01462 3.09765 D33 3.12117 0.00068 0.00000 -0.00395 -0.00351 3.11766 D34 -0.01401 0.00047 0.00000 -0.00472 -0.00453 -0.01854 D35 -1.45170 -0.00249 0.00000 -0.02444 -0.02444 -1.47614 D36 -1.10741 0.01048 0.00000 0.00147 -0.00281 -1.11022 D37 2.98453 0.00447 0.00000 0.01364 0.01398 2.99851 D38 0.99889 0.00250 0.00000 0.01129 0.01524 1.01413 Item Value Threshold Converged? Maximum Force 0.079789 0.000450 NO RMS Force 0.015825 0.000300 NO Maximum Displacement 0.292434 0.001800 NO RMS Displacement 0.097706 0.001200 NO Predicted change in Energy=-3.445230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619512 0.392603 -0.099610 2 6 0 0.612404 -0.129240 0.107353 3 6 0 1.755786 0.705893 0.465984 4 6 0 1.544664 2.141818 0.555520 5 6 0 0.203449 2.642759 0.265118 6 6 0 -0.832595 1.819786 -0.017423 7 1 0 -1.474084 -0.243114 -0.333535 8 1 0 0.782881 -1.203347 0.034873 9 1 0 0.059872 3.724034 0.307997 10 1 0 -1.835774 2.203984 -0.192321 11 8 0 4.019252 2.199790 -0.959419 12 16 0 4.574540 0.821697 -0.813843 13 8 0 5.754071 0.526247 -0.043716 14 6 0 2.587524 3.027912 0.693417 15 1 0 2.425683 4.080343 0.466582 16 1 0 3.371553 2.868718 1.425472 17 6 0 2.978777 0.103887 0.649117 18 1 0 3.563804 0.254657 1.549715 19 1 0 3.071660 -0.945254 0.357568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353799 0.000000 3 C 2.461725 1.460612 0.000000 4 C 2.858777 2.495529 1.454122 0.000000 5 C 2.423529 2.806441 2.490290 1.460867 0.000000 6 C 1.445341 2.429464 2.859048 2.466440 1.352960 7 H 1.090481 2.135598 3.460044 3.948563 3.391277 8 H 2.128814 1.089964 2.185772 3.470088 3.896316 9 H 3.424345 3.897855 3.465582 2.183869 1.091609 10 H 2.183801 3.395190 3.946764 3.462729 2.135464 11 O 5.052063 4.262511 3.063785 2.902067 4.031882 12 S 5.260459 4.177488 3.097860 3.577432 4.856630 13 O 6.375230 5.185482 4.034644 4.548436 5.948479 14 C 4.225970 3.769904 2.476950 1.375404 2.452671 15 H 4.815933 4.597566 3.440301 2.131193 2.654348 16 H 4.938181 4.282301 2.865159 2.150053 3.381474 17 C 3.686683 2.438766 1.375375 2.493713 3.780975 18 H 4.498826 3.307348 2.155694 2.937130 4.318010 19 H 3.952674 2.603157 2.114135 3.449771 4.594455 6 7 8 9 10 6 C 0.000000 7 H 2.183344 0.000000 8 H 3.428094 2.480255 0.000000 9 H 2.128041 4.301493 4.987627 0.000000 10 H 1.088377 2.477710 4.303356 2.480795 0.000000 11 O 4.957034 6.044523 4.800422 4.427907 5.905065 12 S 5.555859 6.160387 4.381529 5.483093 6.587042 13 O 6.712534 7.274760 5.264067 6.540141 7.774486 14 C 3.696224 5.315157 4.646931 2.649936 4.585734 15 H 3.995091 5.877129 5.550004 2.397742 4.702648 16 H 4.566954 6.021445 5.021624 3.598270 5.493213 17 C 4.232628 4.573181 2.628329 4.662814 5.319617 18 H 4.922792 5.401363 3.486266 5.084878 5.999167 19 H 4.798883 4.651281 2.325780 5.556580 5.856876 11 12 13 14 15 11 O 0.000000 12 S 1.492875 0.000000 13 O 2.578537 1.439333 0.000000 14 C 2.338269 3.329782 4.102282 0.000000 15 H 2.847704 4.108022 4.895934 1.088695 0.000000 16 H 2.560212 3.263741 3.649943 1.084412 1.811677 17 C 2.839505 2.280781 2.891481 2.950417 4.018884 18 H 3.207294 2.632400 2.722142 3.062240 4.135743 19 H 3.538883 2.598647 3.085721 4.016619 5.068116 16 17 18 19 16 H 0.000000 17 C 2.898498 0.000000 18 H 2.624065 1.084465 0.000000 19 H 3.971995 1.092852 1.761592 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 -2.898590 -1.139869 -0.352281 2 6 0 -1.654932 -1.534142 0.009153 3 6 0 -0.636867 -0.580779 0.442776 4 6 0 -0.984098 0.831262 0.436368 5 6 0 -2.324978 1.190999 -0.018342 6 6 0 -3.246177 0.262990 -0.365749 7 1 0 -3.662193 -1.862489 -0.641901 8 1 0 -1.382167 -2.589424 0.009797 9 1 0 -2.568521 2.254736 -0.045926 10 1 0 -4.254578 0.543259 -0.664317 11 8 0 1.625964 1.060334 -0.811467 12 16 0 2.283065 -0.252037 -0.538378 13 8 0 3.393112 -0.402941 0.365339 14 6 0 -0.046002 1.816762 0.637618 15 1 0 -0.275591 2.839008 0.341714 16 1 0 0.664472 1.762490 1.455072 17 6 0 0.607728 -1.056610 0.783693 18 1 0 1.075060 -0.814431 1.731857 19 1 0 0.825367 -2.103379 0.557347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1979554 0.6092372 0.5247794 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 332.5421443795 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.004197 -0.003624 -0.005513 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.187501019992E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0005 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 -0.000884781 -0.000221728 -0.000489712 2 6 0.000454038 0.000172180 -0.006184143 3 6 -0.001335513 0.003155495 0.003984957 4 6 0.006720279 0.000712475 -0.011684679 5 6 0.000656328 0.003343668 -0.003435843 6 6 -0.001029779 0.000307768 -0.000078650 7 1 -0.000388718 0.000388901 0.000308123 8 1 0.000435991 -0.000031074 0.000303533 9 1 0.000327830 0.000148250 0.000267512 10 1 -0.000124726 -0.000480915 0.000025180 11 8 0.006635277 -0.023529594 0.008786512 12 16 -0.018852605 0.033123688 0.007121366 13 8 -0.001892483 -0.001057467 -0.002754015 14 6 -0.017995731 0.000169515 0.022365665 15 1 0.005707236 -0.001410782 -0.005082275 16 1 0.011639758 -0.005634342 -0.015184203 17 6 0.002240606 -0.019223480 0.006190994 18 1 0.007369817 0.010924792 -0.006471014 19 1 0.000317178 -0.000857351 0.002010691 ------------------------------------------------------------------- Cartesian Forces: Max 0.033123688 RMS 0.008767101 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 0.036891181 RMS 0.007310567 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.54453 -0.01040 -0.00296 0.00609 0.01179 Eigenvalues --- 0.01228 0.01263 0.01625 0.02216 0.02338 Eigenvalues --- 0.02740 0.02786 0.02921 0.03038 0.03572 Eigenvalues --- 0.04071 0.05234 0.06436 0.08205 0.09607 Eigenvalues --- 0.10921 0.10965 0.11116 0.11184 0.12286 Eigenvalues --- 0.12781 0.14696 0.15211 0.15760 0.16106 Eigenvalues --- 0.17848 0.23576 0.23930 0.24646 0.24779 Eigenvalues --- 0.25347 0.26331 0.26468 0.27607 0.28118 Eigenvalues --- 0.31060 0.31774 0.35416 0.41468 0.46165 Eigenvalues --- 0.51162 0.52588 0.53266 0.54193 0.69017 Eigenvalues --- 1.09245 Eigenvectors required to have negative eigenvalues: R14 A19 A21 R13 R7 1 -0.53790 -0.52478 -0.29309 0.23720 0.20207 A24 D25 D28 A11 D26 1 0.20197 -0.17837 -0.17014 -0.12793 -0.09885 RFO step: Lambda0=1.301266158D-03 Lambda=-3.02859173D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.08929053 RMS(Int)= 0.00519744 Iteration 2 RMS(Cart)= 0.00803165 RMS(Int)= 0.00109884 Iteration 3 RMS(Cart)= 0.00002257 RMS(Int)= 0.00109870 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00109870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55831 0.00290 0.00000 0.00552 0.00552 2.56383 R2 2.73130 0.00192 0.00000 0.00510 0.00509 2.73639 R3 2.06071 0.00001 0.00000 -0.00054 -0.00054 2.06017 R4 2.76016 0.00143 0.00000 -0.00009 -0.00009 2.76006 R5 2.05973 0.00008 0.00000 -0.00150 -0.00150 2.05823 R6 2.74789 0.00492 0.00000 0.01597 0.01597 2.76387 R7 2.59908 0.01307 0.00000 -0.00195 -0.00195 2.59713 R8 2.76064 0.00034 0.00000 -0.00159 -0.00159 2.75905 R9 2.59914 -0.00859 0.00000 -0.01736 -0.01736 2.58178 R10 2.55672 0.00129 0.00000 0.00567 0.00567 2.56239 R11 2.06284 0.00011 0.00000 -0.00215 -0.00215 2.06070 R12 2.05674 -0.00006 0.00000 -0.00080 -0.00080 2.05594 R13 2.82113 -0.03689 0.00000 -0.05396 -0.05396 2.76716 R14 4.41869 -0.02096 0.00000 -0.20262 -0.20262 4.21607 R15 2.71995 -0.00281 0.00000 -0.01429 -0.01429 2.70565 R16 2.05734 -0.00115 0.00000 -0.00926 -0.00926 2.04807 R17 2.04924 -0.00101 0.00000 0.00385 0.00385 2.05309 R18 2.04934 0.00012 0.00000 -0.00238 -0.00238 2.04696 R19 2.06519 0.00031 0.00000 -0.01481 -0.01481 2.05039 A1 2.10144 0.00154 0.00000 0.00838 0.00835 2.10978 A2 2.11904 -0.00023 0.00000 -0.00174 -0.00174 2.11731 A3 2.06271 -0.00131 0.00000 -0.00662 -0.00662 2.05609 A4 2.12878 -0.00003 0.00000 -0.00717 -0.00719 2.12159 A5 2.10833 0.00053 0.00000 0.00665 0.00665 2.11498 A6 2.04580 -0.00050 0.00000 0.00034 0.00034 2.04614 A7 2.05565 -0.00352 0.00000 -0.00499 -0.00500 2.05065 A8 2.06975 0.00320 0.00000 0.03995 0.03995 2.10970 A9 2.15691 0.00027 0.00000 -0.03482 -0.03481 2.12210 A10 2.04842 0.00434 0.00000 0.01437 0.01431 2.06274 A11 2.13207 -0.00784 0.00000 -0.03471 -0.03483 2.09724 A12 2.08879 0.00361 0.00000 0.02355 0.02356 2.11234 A13 2.13646 -0.00250 0.00000 -0.01418 -0.01421 2.12225 A14 2.04048 0.00084 0.00000 0.00352 0.00353 2.04401 A15 2.10598 0.00165 0.00000 0.01074 0.01074 2.11673 A16 2.09395 0.00015 0.00000 0.00395 0.00393 2.09788 A17 2.06612 -0.00057 0.00000 -0.00508 -0.00507 2.06104 A18 2.12311 0.00043 0.00000 0.00113 0.00114 2.12424 A19 2.07802 -0.02780 0.00000 -0.02173 -0.02173 2.05629 A20 2.14895 0.00499 0.00000 0.03612 0.03612 2.18508 A21 1.73678 -0.02078 0.00000 0.08539 0.08331 1.82010 A22 2.08195 0.00921 0.00000 0.06102 0.05952 2.14146 A23 2.11917 0.00348 0.00000 -0.00978 -0.00856 2.11061 A24 1.86096 0.00382 0.00000 -0.03419 -0.03773 1.82323 A25 1.55329 -0.00450 0.00000 -0.14208 -0.14187 1.41142 A26 1.97148 -0.00184 0.00000 -0.01607 -0.01931 1.95216 A27 2.12871 0.00291 0.00000 0.01172 0.00878 2.13749 A28 2.04907 0.00271 0.00000 0.04149 0.03852 2.08760 A29 1.88511 0.00113 0.00000 0.03717 0.03372 1.91883 D1 0.03947 0.00036 0.00000 -0.00112 -0.00114 0.03833 D2 -3.12835 0.00037 0.00000 -0.00911 -0.00907 -3.13742 D3 -3.10454 0.00027 0.00000 0.00533 0.00531 -3.09924 D4 0.01082 0.00028 0.00000 -0.00266 -0.00262 0.00820 D5 0.00239 -0.00017 0.00000 0.00530 0.00525 0.00764 D6 3.13877 -0.00005 0.00000 0.00458 0.00460 -3.13981 D7 -3.13686 -0.00009 0.00000 -0.00096 -0.00098 -3.13784 D8 -0.00048 0.00003 0.00000 -0.00167 -0.00163 -0.00211 D9 -0.03386 0.00003 0.00000 -0.01147 -0.01131 -0.04517 D10 -3.13218 0.00106 0.00000 -0.01407 -0.01395 3.13706 D11 3.13306 0.00001 0.00000 -0.00385 -0.00378 3.12928 D12 0.03475 0.00104 0.00000 -0.00644 -0.00642 0.02833 D13 -0.01100 -0.00050 0.00000 0.01945 0.01954 0.00855 D14 -2.97346 -0.00159 0.00000 -0.00372 -0.00337 -2.97683 D15 3.08498 -0.00152 0.00000 0.02424 0.02421 3.10919 D16 0.12252 -0.00261 0.00000 0.00107 0.00130 0.12382 D17 -2.22339 -0.01302 0.00000 -0.16928 -0.17007 -2.39346 D18 0.17160 -0.00273 0.00000 -0.02196 -0.02124 0.15036 D19 0.96416 -0.01184 0.00000 -0.17299 -0.17371 0.79045 D20 -2.92403 -0.00154 0.00000 -0.02567 -0.02488 -2.94891 D21 0.05271 0.00061 0.00000 -0.01661 -0.01670 0.03601 D22 -3.11339 0.00014 0.00000 -0.01311 -0.01328 -3.12667 D23 3.01980 0.00044 0.00000 -0.00028 0.00017 3.01997 D24 -0.14629 -0.00003 0.00000 0.00322 0.00359 -0.14270 D25 0.81921 -0.00135 0.00000 0.07430 0.07248 0.89169 D26 2.83070 -0.00703 0.00000 0.11933 0.12071 2.95141 D27 -0.83322 0.01627 0.00000 0.19228 0.19248 -0.64074 D28 -2.13924 -0.00250 0.00000 0.05172 0.05005 -2.08918 D29 -0.12774 -0.00818 0.00000 0.09674 0.09828 -0.02946 D30 2.49152 0.01512 0.00000 0.16970 0.17006 2.66158 D31 -0.04933 -0.00022 0.00000 0.00424 0.00430 -0.04503 D32 3.09765 -0.00034 0.00000 0.00500 0.00499 3.10264 D33 3.11766 0.00029 0.00000 0.00073 0.00086 3.11852 D34 -0.01854 0.00016 0.00000 0.00149 0.00155 -0.01699 D35 -1.47614 -0.00231 0.00000 -0.04834 -0.04834 -1.52448 D36 -1.11022 0.00325 0.00000 -0.00148 -0.00071 -1.11093 D37 2.99851 0.00130 0.00000 -0.09672 -0.09330 2.90522 D38 1.01413 0.00423 0.00000 -0.03079 -0.03498 0.97915 Item Value Threshold Converged? Maximum Force 0.036891 0.000450 NO RMS Force 0.007311 0.000300 NO Maximum Displacement 0.372464 0.001800 NO RMS Displacement 0.086691 0.001200 NO Predicted change in Energy=-1.478494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646082 0.390995 -0.110199 2 6 0 0.575648 -0.154757 0.113891 3 6 0 1.725404 0.668699 0.478893 4 6 0 1.527193 2.116548 0.538652 5 6 0 0.198220 2.643480 0.242270 6 6 0 -0.844145 1.823743 -0.040810 7 1 0 -1.510252 -0.231105 -0.344139 8 1 0 0.730929 -1.231409 0.059163 9 1 0 0.073571 3.726218 0.277943 10 1 0 -1.843151 2.212371 -0.226823 11 8 0 4.019020 2.304332 -0.911777 12 16 0 4.567541 0.949089 -0.830074 13 8 0 5.744175 0.577451 -0.103861 14 6 0 2.599395 2.950818 0.683307 15 1 0 2.525926 4.025190 0.561085 16 1 0 3.444028 2.671619 1.307021 17 6 0 2.955638 0.100465 0.707920 18 1 0 3.589121 0.398637 1.534435 19 1 0 3.111775 -0.949213 0.481952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356719 0.000000 3 C 2.459287 1.460563 0.000000 4 C 2.849854 2.498936 1.462574 0.000000 5 C 2.431208 2.826493 2.507597 1.460024 0.000000 6 C 1.448037 2.440124 2.864751 2.458609 1.355961 7 H 1.090195 2.136960 3.457816 3.939145 3.394995 8 H 2.134722 1.089168 2.185306 3.474587 3.915619 9 H 3.433988 3.916754 3.480999 2.184497 1.090473 10 H 2.182656 3.401465 3.951650 3.457506 2.138480 11 O 5.105542 4.353840 3.141645 2.889327 4.005666 12 S 5.292595 4.247912 3.141617 3.532717 4.807479 13 O 6.392979 5.224673 4.061828 4.534818 5.928398 14 C 4.208975 3.750251 2.452288 1.366218 2.460612 15 H 4.870281 4.634169 3.451612 2.154272 2.725616 16 H 4.892725 4.199948 2.766072 2.138399 3.416103 17 C 3.704877 2.466244 1.374343 2.476630 3.779829 18 H 4.543328 3.377160 2.158830 2.862577 4.266992 19 H 4.033397 2.683015 2.130651 3.451522 4.631813 6 7 8 9 10 6 C 0.000000 7 H 2.181308 0.000000 8 H 3.438721 2.487198 0.000000 9 H 2.136170 4.307655 5.005802 0.000000 10 H 1.087954 2.468838 4.308979 2.494062 0.000000 11 O 4.963862 6.109296 4.925010 4.359330 5.902767 12 S 5.538439 6.210359 4.501656 5.397769 6.561765 13 O 6.705459 7.303300 5.332089 6.497404 7.762447 14 C 3.694945 5.298064 4.622958 2.673079 4.594546 15 H 4.070139 5.935167 5.577254 2.486684 4.795408 16 H 4.574273 5.974699 4.914436 3.678472 5.524296 17 C 4.238943 4.600101 2.672845 4.651588 5.325623 18 H 4.915911 5.470760 3.605931 5.001066 5.991764 19 H 4.859205 4.749867 2.434505 5.579602 5.920242 11 12 13 14 15 11 O 0.000000 12 S 1.464320 0.000000 13 O 2.571187 1.431770 0.000000 14 C 2.231048 3.189175 4.017729 0.000000 15 H 2.712933 3.945366 4.763001 1.083794 0.000000 16 H 2.321332 2.965900 3.415670 1.086451 1.797633 17 C 2.934490 2.384076 2.943203 2.872635 3.950909 18 H 3.130565 2.617481 2.712977 2.866637 3.902522 19 H 3.653919 2.728409 3.098936 3.938695 5.009407 16 17 18 19 16 H 0.000000 17 C 2.684825 0.000000 18 H 2.288934 1.083206 0.000000 19 H 3.728479 1.085017 1.775466 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 -2.945989 -1.066902 -0.394546 2 6 0 -1.725697 -1.534199 -0.029571 3 6 0 -0.673038 -0.637453 0.440538 4 6 0 -0.961780 0.796306 0.449870 5 6 0 -2.279534 1.237324 0.001877 6 6 0 -3.234737 0.351923 -0.375326 7 1 0 -3.741375 -1.743542 -0.707665 8 1 0 -1.502038 -2.600030 -0.045890 9 1 0 -2.471087 2.310841 0.002429 10 1 0 -4.228860 0.676474 -0.675379 11 8 0 1.657282 1.116109 -0.727607 12 16 0 2.272821 -0.202002 -0.560489 13 8 0 3.383569 -0.491567 0.295288 14 6 0 0.037197 1.696181 0.692399 15 1 0 -0.085935 2.762356 0.541672 16 1 0 0.824153 1.477289 1.408752 17 6 0 0.556485 -1.126605 0.811780 18 1 0 1.077777 -0.779399 1.695545 19 1 0 0.797987 -2.167748 0.624805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2131674 0.6079996 0.5247837 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 332.8715330739 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 -0.022766 -0.000780 0.008979 Ang= -2.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.730677323605E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002925175 -0.001687439 0.000686477 2 6 -0.001693624 0.001804049 -0.005509076 3 6 0.005024727 0.001723235 0.003642445 4 6 0.004263517 -0.000327987 -0.010644789 5 6 -0.002236338 -0.001773657 -0.002918582 6 6 0.002410633 0.002441452 0.000351870 7 1 -0.000170920 0.000202941 0.000072562 8 1 0.000288687 0.000093599 0.000026026 9 1 0.000157822 -0.000083655 0.000184474 10 1 0.000000234 -0.000255430 -0.000019096 11 8 0.001126520 -0.011684333 0.003606389 12 16 -0.011056205 0.014641295 0.004779669 13 8 -0.000220680 -0.001359039 -0.001635359 14 6 -0.008299120 0.003783409 0.024668749 15 1 0.001691204 -0.001118713 -0.006699740 16 1 0.006822368 -0.001472411 -0.010364699 17 6 -0.005961440 -0.011203364 0.005468513 18 1 0.004808743 0.007111092 -0.006535542 19 1 0.000118697 -0.000835046 0.000839710 ------------------------------------------------------------------- Cartesian Forces: Max 0.024668749 RMS 0.005880039 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 0.022459045 RMS 0.004785182 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.53902 -0.00507 0.00396 0.01150 0.01201 Eigenvalues --- 0.01260 0.01380 0.01748 0.02196 0.02290 Eigenvalues --- 0.02744 0.02850 0.02916 0.03037 0.03741 Eigenvalues --- 0.04450 0.05306 0.06431 0.08168 0.09625 Eigenvalues --- 0.10920 0.10961 0.11111 0.11194 0.12186 Eigenvalues --- 0.12795 0.14699 0.15229 0.15777 0.16110 Eigenvalues --- 0.17821 0.23649 0.24027 0.24646 0.24770 Eigenvalues --- 0.25342 0.26331 0.26486 0.27617 0.28118 Eigenvalues --- 0.31172 0.31727 0.35398 0.41604 0.46210 Eigenvalues --- 0.51147 0.52613 0.53262 0.54184 0.69146 Eigenvalues --- 1.08939 Eigenvectors required to have negative eigenvalues: R14 A19 A21 R13 R7 1 -0.54691 -0.52743 -0.28233 0.23597 0.20389 A24 D25 D28 A11 D26 1 0.20108 -0.17320 -0.16564 -0.13174 -0.09634 RFO step: Lambda0=6.857001421D-04 Lambda=-2.00148966D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.09917091 RMS(Int)= 0.00764258 Iteration 2 RMS(Cart)= 0.01235504 RMS(Int)= 0.00180451 Iteration 3 RMS(Cart)= 0.00010791 RMS(Int)= 0.00180238 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00180238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56383 -0.00252 0.00000 -0.00778 -0.00779 2.55603 R2 2.73639 0.00076 0.00000 0.00420 0.00416 2.74055 R3 2.06017 0.00000 0.00000 -0.00116 -0.00116 2.05901 R4 2.76006 -0.00016 0.00000 0.00894 0.00897 2.76903 R5 2.05823 -0.00005 0.00000 -0.00068 -0.00068 2.05755 R6 2.76387 0.00277 0.00000 0.00136 0.00140 2.76527 R7 2.59713 0.00107 0.00000 -0.02832 -0.02832 2.56882 R8 2.75905 -0.00037 0.00000 0.00695 0.00696 2.76600 R9 2.58178 -0.00457 0.00000 0.02150 0.02150 2.60328 R10 2.56239 -0.00315 0.00000 -0.00509 -0.00512 2.55728 R11 2.06070 -0.00010 0.00000 -0.00010 -0.00010 2.06060 R12 2.05594 -0.00009 0.00000 -0.00070 -0.00070 2.05524 R13 2.76716 -0.01634 0.00000 -0.07448 -0.07448 2.69268 R14 4.21607 -0.01175 0.00000 -0.18375 -0.18375 4.03231 R15 2.70565 -0.00066 0.00000 -0.01085 -0.01085 2.69480 R16 2.04807 -0.00047 0.00000 0.00078 0.00078 2.04886 R17 2.05309 -0.00027 0.00000 -0.01663 -0.01663 2.03647 R18 2.04696 -0.00022 0.00000 -0.00426 -0.00426 2.04271 R19 2.05039 0.00065 0.00000 -0.01314 -0.01314 2.03725 A1 2.10978 0.00088 0.00000 -0.00355 -0.00358 2.10621 A2 2.11731 -0.00017 0.00000 0.00481 0.00482 2.12213 A3 2.05609 -0.00070 0.00000 -0.00125 -0.00124 2.05485 A4 2.12159 0.00044 0.00000 0.00144 0.00149 2.12308 A5 2.11498 0.00010 0.00000 0.00408 0.00406 2.11904 A6 2.04614 -0.00053 0.00000 -0.00563 -0.00565 2.04049 A7 2.05065 -0.00213 0.00000 0.00540 0.00528 2.05593 A8 2.10970 -0.00143 0.00000 -0.00548 -0.00573 2.10397 A9 2.12210 0.00352 0.00000 -0.00124 -0.00148 2.12062 A10 2.06274 0.00127 0.00000 -0.01285 -0.01283 2.04991 A11 2.09724 -0.00429 0.00000 0.03914 0.03888 2.13613 A12 2.11234 0.00298 0.00000 -0.02996 -0.03002 2.08232 A13 2.12225 -0.00075 0.00000 0.00894 0.00895 2.13119 A14 2.04401 0.00018 0.00000 -0.00469 -0.00469 2.03932 A15 2.11673 0.00057 0.00000 -0.00418 -0.00419 2.11253 A16 2.09788 0.00028 0.00000 0.00045 0.00042 2.09831 A17 2.06104 -0.00039 0.00000 -0.00243 -0.00242 2.05862 A18 2.12424 0.00011 0.00000 0.00198 0.00199 2.12624 A19 2.05629 -0.01594 0.00000 0.12422 0.12422 2.18051 A20 2.18508 0.00484 0.00000 0.04513 0.04513 2.23021 A21 1.82010 -0.02246 0.00000 -0.09165 -0.09588 1.72421 A22 2.14146 0.00554 0.00000 -0.06096 -0.06758 2.07388 A23 2.11061 0.00271 0.00000 0.04280 0.04245 2.15306 A24 1.82323 0.00661 0.00000 -0.04430 -0.05315 1.77007 A25 1.41142 0.00039 0.00000 0.05715 0.05906 1.47048 A26 1.95216 -0.00107 0.00000 0.06839 0.06757 2.01973 A27 2.13749 0.00170 0.00000 0.01084 0.00676 2.14424 A28 2.08760 0.00140 0.00000 0.03872 0.03463 2.12222 A29 1.91883 0.00088 0.00000 0.03349 0.02908 1.94791 D1 0.03833 0.00040 0.00000 0.00648 0.00639 0.04472 D2 -3.13742 0.00049 0.00000 0.00275 0.00270 -3.13472 D3 -3.09924 0.00011 0.00000 0.00380 0.00376 -3.09547 D4 0.00820 0.00021 0.00000 0.00007 0.00008 0.00828 D5 0.00764 -0.00017 0.00000 -0.00166 -0.00167 0.00597 D6 -3.13981 -0.00020 0.00000 -0.00195 -0.00184 3.14154 D7 -3.13784 0.00010 0.00000 0.00095 0.00087 -3.13697 D8 -0.00211 0.00007 0.00000 0.00066 0.00070 -0.00141 D9 -0.04517 -0.00014 0.00000 -0.01326 -0.01326 -0.05844 D10 3.13706 0.00099 0.00000 0.02330 0.02338 -3.12275 D11 3.12928 -0.00024 0.00000 -0.00984 -0.00991 3.11937 D12 0.02833 0.00088 0.00000 0.02671 0.02674 0.05506 D13 0.00855 -0.00021 0.00000 0.01477 0.01478 0.02332 D14 -2.97683 -0.00018 0.00000 0.04378 0.04422 -2.93261 D15 3.10919 -0.00147 0.00000 -0.02216 -0.02234 3.08685 D16 0.12382 -0.00144 0.00000 0.00684 0.00710 0.13092 D17 -2.39346 -0.00977 0.00000 -0.24155 -0.24223 -2.63569 D18 0.15036 -0.00169 0.00000 -0.06813 -0.06741 0.08295 D19 0.79045 -0.00846 0.00000 -0.20364 -0.20436 0.58609 D20 -2.94891 -0.00038 0.00000 -0.03021 -0.02954 -2.97845 D21 0.03601 0.00035 0.00000 -0.01051 -0.01064 0.02537 D22 -3.12667 0.00021 0.00000 -0.00686 -0.00704 -3.13370 D23 3.01997 -0.00035 0.00000 -0.03330 -0.03273 2.98724 D24 -0.14270 -0.00050 0.00000 -0.02965 -0.02913 -0.17183 D25 0.89169 -0.00110 0.00000 0.03717 0.03301 0.92470 D26 2.95141 -0.00810 0.00000 -0.13986 -0.13679 2.81462 D27 -0.64074 0.01105 0.00000 0.01339 0.01416 -0.62658 D28 -2.08918 -0.00089 0.00000 0.06522 0.06127 -2.02792 D29 -0.02946 -0.00789 0.00000 -0.11181 -0.10853 -0.13799 D30 2.66158 0.01126 0.00000 0.04143 0.04242 2.70400 D31 -0.04503 -0.00017 0.00000 0.00351 0.00369 -0.04134 D32 3.10264 -0.00014 0.00000 0.00383 0.00388 3.10652 D33 3.11852 -0.00002 0.00000 -0.00029 -0.00007 3.11845 D34 -0.01699 0.00001 0.00000 0.00003 0.00013 -0.01687 D35 -1.52448 -0.00213 0.00000 -0.00180 -0.00180 -1.52628 D36 -1.11093 0.00101 0.00000 -0.02827 -0.02470 -1.13564 D37 2.90522 0.00325 0.00000 0.11755 0.11419 3.01940 D38 0.97915 0.00478 0.00000 0.03106 0.03085 1.01000 Item Value Threshold Converged? Maximum Force 0.022459 0.000450 NO RMS Force 0.004785 0.000300 NO Maximum Displacement 0.478622 0.001800 NO RMS Displacement 0.100727 0.001200 NO Predicted change in Energy=-9.897515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611403 0.393865 -0.162860 2 6 0 0.588822 -0.163725 0.116546 3 6 0 1.729047 0.645495 0.554934 4 6 0 1.553867 2.097176 0.611772 5 6 0 0.239452 2.632728 0.254095 6 6 0 -0.794849 1.830585 -0.089536 7 1 0 -1.470244 -0.213081 -0.447802 8 1 0 0.741584 -1.240235 0.059138 9 1 0 0.122092 3.716133 0.292527 10 1 0 -1.778431 2.231488 -0.323377 11 8 0 3.847121 2.269399 -0.823723 12 16 0 4.442774 0.976808 -0.892727 13 8 0 5.698157 0.563628 -0.357137 14 6 0 2.613444 2.962598 0.773354 15 1 0 2.482259 4.005173 0.506260 16 1 0 3.470908 2.741441 1.387503 17 6 0 2.931551 0.064658 0.808843 18 1 0 3.635312 0.462771 1.526261 19 1 0 3.102494 -0.983733 0.624778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352595 0.000000 3 C 2.460944 1.465310 0.000000 4 C 2.861767 2.507635 1.463317 0.000000 5 C 2.431113 2.821547 2.501698 1.463706 0.000000 6 C 1.450239 2.436039 2.861788 2.465638 1.353253 7 H 1.089580 2.135574 3.460938 3.950345 3.393280 8 H 2.133106 1.088810 2.185606 3.479011 3.910241 9 H 3.432616 3.911790 3.475626 2.184701 1.090420 10 H 2.182792 3.396243 3.948317 3.463633 2.136896 11 O 4.881885 4.173812 3.003997 2.710963 3.782720 12 S 5.139769 4.143958 3.093510 3.444492 4.661028 13 O 6.314832 5.182540 4.073378 4.523902 5.869602 14 C 4.227827 3.782114 2.489746 1.377596 2.452403 15 H 4.802084 4.595290 3.443419 2.124500 2.641472 16 H 4.957822 4.285060 2.849604 2.166076 3.426184 17 C 3.688510 2.453531 1.359359 2.463326 3.761665 18 H 4.570827 3.414805 2.147256 2.799996 4.225988 19 H 4.038709 2.692445 2.132045 3.448248 4.627440 6 7 8 9 10 6 C 0.000000 7 H 2.181991 0.000000 8 H 3.436956 2.490827 0.000000 9 H 2.131207 4.303759 5.000382 0.000000 10 H 1.087584 2.467059 4.306932 2.489075 0.000000 11 O 4.720114 5.880339 4.768787 4.149084 5.647887 12 S 5.367191 6.047939 4.418159 5.251382 6.371952 13 O 6.620870 7.210927 5.291013 6.438388 7.660435 14 C 3.693575 5.315324 4.655940 2.646855 4.585402 15 H 3.977844 5.858854 5.544743 2.387386 4.689108 16 H 4.605213 6.042559 5.006746 3.655621 5.544613 17 C 4.220384 4.586076 2.657209 4.636044 5.306695 18 H 4.909994 5.515469 3.664196 4.944610 5.988166 19 H 4.860032 4.759649 2.441236 5.575116 5.921155 11 12 13 14 15 11 O 0.000000 12 S 1.424905 0.000000 13 O 2.560017 1.426029 0.000000 14 C 2.133809 3.172639 4.067987 0.000000 15 H 2.577715 3.869338 4.788704 1.084210 0.000000 16 H 2.292134 3.042680 3.570333 1.077652 1.830584 17 C 2.892130 2.451764 3.043450 2.915563 3.977571 18 H 2.971731 2.601486 2.795119 2.803608 3.862453 19 H 3.638061 2.818313 3.177413 3.979293 5.028709 16 17 18 19 16 H 0.000000 17 C 2.791221 0.000000 18 H 2.288802 1.080954 0.000000 19 H 3.820261 1.078066 1.785760 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 -2.866986 -1.082702 -0.440062 2 6 0 -1.677424 -1.544364 0.008629 3 6 0 -0.652920 -0.641078 0.539287 4 6 0 -0.924860 0.796262 0.501930 5 6 0 -2.216521 1.224828 -0.036937 6 6 0 -3.148196 0.339853 -0.461313 7 1 0 -3.644384 -1.758605 -0.795016 8 1 0 -1.451252 -2.609314 0.023937 9 1 0 -2.405733 2.298281 -0.067169 10 1 0 -4.118913 0.662120 -0.831033 11 8 0 1.511859 1.064882 -0.655466 12 16 0 2.191720 -0.185544 -0.587798 13 8 0 3.395359 -0.488698 0.114277 14 6 0 0.050215 1.738386 0.745652 15 1 0 -0.112603 2.757335 0.412870 16 1 0 0.837999 1.602631 1.468356 17 6 0 0.543496 -1.126827 0.964134 18 1 0 1.127352 -0.651523 1.739800 19 1 0 0.801454 -2.167832 0.854625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1507806 0.6323676 0.5464152 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 334.6064164936 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.005949 -0.002855 -0.002412 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.166287025053E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0000 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 0.000476172 0.000130303 0.000144437 2 6 0.000265701 0.001299436 -0.001625900 3 6 -0.002662397 0.004887813 0.001691023 4 6 0.006180672 0.005530791 -0.007527849 5 6 0.000251780 -0.000570468 -0.001616836 6 6 0.000845084 0.000283018 0.000152066 7 1 -0.000140555 0.000137065 -0.000236549 8 1 0.000198525 -0.000058615 0.000043375 9 1 -0.000027933 0.000114510 0.000237085 10 1 -0.000071545 -0.000175656 0.000000867 11 8 -0.006462858 0.018362229 -0.001381320 12 16 0.002272173 -0.013401287 0.004329685 13 8 0.000168138 -0.002210366 -0.001061185 14 6 -0.020068368 -0.006676266 0.010149768 15 1 0.004840840 0.000877335 0.000066124 16 1 0.005292924 -0.001430059 -0.006325871 17 6 0.005003174 -0.007643787 0.005553450 18 1 0.003301278 0.003236465 -0.003350195 19 1 0.000337194 -0.002692460 0.000757826 ------------------------------------------------------------------- Cartesian Forces: Max 0.020068368 RMS 0.005227912 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 0.015023820 RMS 0.003982367 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.53609 0.00057 0.00681 0.01198 0.01228 Eigenvalues --- 0.01325 0.01442 0.01929 0.02224 0.02448 Eigenvalues --- 0.02744 0.02858 0.02918 0.03035 0.03700 Eigenvalues --- 0.05248 0.05572 0.06439 0.08002 0.09620 Eigenvalues --- 0.10870 0.10922 0.11066 0.11130 0.12086 Eigenvalues --- 0.12784 0.14428 0.15208 0.15768 0.16095 Eigenvalues --- 0.17751 0.23613 0.24013 0.24634 0.24808 Eigenvalues --- 0.25419 0.26329 0.26497 0.27630 0.28118 Eigenvalues --- 0.31174 0.33187 0.35965 0.41851 0.46422 Eigenvalues --- 0.51136 0.52609 0.53266 0.54262 0.69160 Eigenvalues --- 1.08853 Eigenvectors required to have negative eigenvalues: R14 A19 A21 R13 R7 1 0.56072 0.51913 0.29154 -0.22595 -0.19979 A24 D25 D28 A11 D26 1 -0.19587 0.17580 0.16711 0.12736 0.10265 RFO step: Lambda0=7.694609158D-04 Lambda=-1.12982335D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09707486 RMS(Int)= 0.01672422 Iteration 2 RMS(Cart)= 0.01994254 RMS(Int)= 0.00125899 Iteration 3 RMS(Cart)= 0.00094274 RMS(Int)= 0.00081768 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00081768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55603 0.00037 0.00000 -0.00115 -0.00113 2.55490 R2 2.74055 0.00017 0.00000 0.00350 0.00349 2.74405 R3 2.05901 0.00010 0.00000 0.00068 0.00068 2.05969 R4 2.76903 -0.00057 0.00000 -0.00033 -0.00031 2.76873 R5 2.05755 0.00008 0.00000 0.00109 0.00109 2.05865 R6 2.76527 0.00123 0.00000 0.01376 0.01378 2.77904 R7 2.56882 0.01123 0.00000 0.02654 0.02654 2.59535 R8 2.76600 -0.00126 0.00000 0.00551 0.00550 2.77150 R9 2.60328 -0.01287 0.00000 -0.04707 -0.04707 2.55621 R10 2.55728 -0.00106 0.00000 -0.00424 -0.00427 2.55301 R11 2.06060 0.00013 0.00000 0.00086 0.00086 2.06146 R12 2.05524 0.00000 0.00000 0.00068 0.00068 2.05592 R13 2.69268 0.01502 0.00000 0.09212 0.09212 2.78480 R14 4.03231 -0.00463 0.00000 0.06812 0.06812 4.10043 R15 2.69480 0.00039 0.00000 -0.00041 -0.00041 2.69439 R16 2.04886 0.00024 0.00000 -0.00167 -0.00167 2.04719 R17 2.03647 0.00090 0.00000 0.00877 0.00877 2.04524 R18 2.04271 0.00112 0.00000 0.01296 0.01296 2.05567 R19 2.03725 0.00254 0.00000 0.00530 0.00530 2.04255 A1 2.10621 0.00082 0.00000 0.00228 0.00228 2.10848 A2 2.12213 -0.00020 0.00000 0.00245 0.00245 2.12458 A3 2.05485 -0.00063 0.00000 -0.00473 -0.00473 2.05012 A4 2.12308 0.00042 0.00000 0.00085 0.00086 2.12394 A5 2.11904 -0.00001 0.00000 0.00070 0.00068 2.11972 A6 2.04049 -0.00041 0.00000 -0.00130 -0.00132 2.03917 A7 2.05593 -0.00281 0.00000 -0.00266 -0.00277 2.05316 A8 2.10397 -0.00027 0.00000 -0.00896 -0.00910 2.09487 A9 2.12062 0.00308 0.00000 0.00953 0.00935 2.12997 A10 2.04991 0.00322 0.00000 -0.00089 -0.00091 2.04900 A11 2.13613 -0.00794 0.00000 -0.01088 -0.01088 2.12525 A12 2.08232 0.00483 0.00000 0.00993 0.00989 2.09221 A13 2.13119 -0.00154 0.00000 -0.00015 -0.00019 2.13100 A14 2.03932 0.00071 0.00000 -0.00422 -0.00420 2.03512 A15 2.11253 0.00082 0.00000 0.00444 0.00446 2.11700 A16 2.09831 -0.00011 0.00000 0.00094 0.00090 2.09920 A17 2.05862 -0.00014 0.00000 -0.00442 -0.00440 2.05422 A18 2.12624 0.00025 0.00000 0.00346 0.00348 2.12972 A19 2.18051 -0.01401 0.00000 -0.09184 -0.09184 2.08867 A20 2.23021 0.00644 0.00000 0.02546 0.02546 2.25568 A21 1.72421 -0.01239 0.00000 -0.01409 -0.01347 1.71074 A22 2.07388 0.00760 0.00000 0.05226 0.04936 2.12324 A23 2.15306 -0.00177 0.00000 0.00387 0.00034 2.15340 A24 1.77007 0.00185 0.00000 -0.05417 -0.05304 1.71703 A25 1.47048 0.00110 0.00000 -0.07500 -0.07506 1.39542 A26 2.01973 -0.00321 0.00000 -0.01692 -0.02132 1.99841 A27 2.14424 0.00072 0.00000 -0.02045 -0.02242 2.12182 A28 2.12222 0.00059 0.00000 0.02720 0.02524 2.14746 A29 1.94791 -0.00002 0.00000 0.03459 0.03255 1.98047 D1 0.04472 -0.00010 0.00000 -0.00928 -0.00931 0.03541 D2 -3.13472 -0.00005 0.00000 -0.00095 -0.00102 -3.13574 D3 -3.09547 -0.00009 0.00000 -0.01424 -0.01424 -3.10971 D4 0.00828 -0.00004 0.00000 -0.00591 -0.00595 0.00233 D5 0.00597 0.00014 0.00000 0.00563 0.00566 0.01164 D6 3.14154 0.00011 0.00000 0.00225 0.00228 -3.13937 D7 -3.13697 0.00013 0.00000 0.01041 0.01040 -3.12657 D8 -0.00141 0.00010 0.00000 0.00703 0.00702 0.00561 D9 -0.05844 0.00008 0.00000 -0.00269 -0.00269 -0.06113 D10 -3.12275 -0.00010 0.00000 0.02724 0.02703 -3.09571 D11 3.11937 0.00002 0.00000 -0.01070 -0.01066 3.10872 D12 0.05506 -0.00015 0.00000 0.01923 0.01907 0.07413 D13 0.02332 0.00010 0.00000 0.01777 0.01777 0.04110 D14 -2.93261 -0.00115 0.00000 0.02806 0.02802 -2.90459 D15 3.08685 0.00011 0.00000 -0.01333 -0.01346 3.07339 D16 0.13092 -0.00114 0.00000 -0.00304 -0.00322 0.12770 D17 -2.63569 -0.00484 0.00000 -0.31504 -0.31528 -2.95098 D18 0.08295 -0.00106 0.00000 -0.18555 -0.18534 -0.10238 D19 0.58609 -0.00475 0.00000 -0.28340 -0.28362 0.30247 D20 -2.97845 -0.00097 0.00000 -0.15391 -0.15367 -3.13212 D21 0.02537 -0.00017 0.00000 -0.02225 -0.02227 0.00310 D22 -3.13370 -0.00010 0.00000 -0.01686 -0.01685 3.13263 D23 2.98724 -0.00037 0.00000 -0.03447 -0.03457 2.95267 D24 -0.17183 -0.00030 0.00000 -0.02908 -0.02916 -0.20099 D25 0.92470 0.00130 0.00000 0.08216 0.08252 1.00721 D26 2.81462 -0.00169 0.00000 0.02670 0.02611 2.84073 D27 -0.62658 0.00835 0.00000 0.18127 0.18146 -0.44512 D28 -2.02792 0.00023 0.00000 0.09379 0.09418 -1.93374 D29 -0.13799 -0.00276 0.00000 0.03834 0.03778 -0.10022 D30 2.70400 0.00728 0.00000 0.19290 0.19312 2.89712 D31 -0.04134 0.00007 0.00000 0.01071 0.01073 -0.03061 D32 3.10652 0.00011 0.00000 0.01425 0.01429 3.12081 D33 3.11845 0.00000 0.00000 0.00519 0.00515 3.12360 D34 -0.01687 0.00003 0.00000 0.00873 0.00871 -0.00816 D35 -1.52628 -0.00091 0.00000 -0.10628 -0.10628 -1.63256 D36 -1.13564 0.00495 0.00000 0.02918 0.02881 -1.10683 D37 3.01940 0.00043 0.00000 -0.00511 -0.00391 3.01550 D38 1.01000 0.00354 0.00000 0.02445 0.02361 1.03361 Item Value Threshold Converged? Maximum Force 0.015024 0.000450 NO RMS Force 0.003982 0.000300 NO Maximum Displacement 0.436143 0.001800 NO RMS Displacement 0.102426 0.001200 NO Predicted change in Energy=-7.453275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568876 0.393520 -0.215499 2 6 0 0.618132 -0.160206 0.119599 3 6 0 1.732627 0.650472 0.616948 4 6 0 1.546339 2.108349 0.667690 5 6 0 0.238292 2.635998 0.265744 6 6 0 -0.768876 1.829496 -0.134699 7 1 0 -1.407776 -0.212361 -0.557734 8 1 0 0.781375 -1.235519 0.057781 9 1 0 0.111516 3.718292 0.316571 10 1 0 -1.744745 2.220686 -0.414473 11 8 0 3.775691 2.341092 -0.859633 12 16 0 4.299575 0.965431 -0.928588 13 8 0 5.565211 0.460208 -0.509238 14 6 0 2.586891 2.953372 0.849210 15 1 0 2.509258 4.008774 0.617495 16 1 0 3.504035 2.669870 1.349044 17 6 0 2.940871 0.060214 0.896188 18 1 0 3.726318 0.593869 1.426870 19 1 0 3.098099 -1.008388 0.855575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351994 0.000000 3 C 2.460876 1.465147 0.000000 4 C 2.862655 2.511635 1.470607 0.000000 5 C 2.431424 2.825667 2.509720 1.466615 0.000000 6 C 1.452087 2.438723 2.865762 2.466132 1.350995 7 H 1.089941 2.136774 3.462152 3.951475 3.391284 8 H 2.133454 1.089389 2.185065 3.484051 3.914950 9 H 3.435133 3.916401 3.482778 2.184929 1.090878 10 H 2.181925 3.396626 3.952407 3.466256 2.137198 11 O 4.804498 4.145547 3.035226 2.712360 3.723793 12 S 4.953523 3.989835 3.012823 3.381520 4.550961 13 O 6.141478 5.025330 3.999149 4.500318 5.806094 14 C 4.200632 3.755358 2.467197 1.352687 2.440713 15 H 4.820669 4.604851 3.446933 2.131044 2.676851 16 H 4.921195 4.224843 2.784208 2.147585 3.440895 17 C 3.696655 2.459023 1.373401 2.488330 3.786298 18 H 4.602847 3.455200 2.152668 2.760854 4.205333 19 H 4.069306 2.722373 2.161776 3.486734 4.669898 6 7 8 9 10 6 C 0.000000 7 H 2.180902 0.000000 8 H 3.440152 2.493610 0.000000 9 H 2.132201 4.303799 5.005589 0.000000 10 H 1.087945 2.460446 4.306932 2.494584 0.000000 11 O 4.630372 5.786155 4.753916 4.087336 5.539664 12 S 5.202506 5.839399 4.265540 5.164156 6.194658 13 O 6.491216 7.005515 5.107062 6.406236 7.519556 14 C 3.673193 5.287601 4.629584 2.645050 4.571301 15 H 4.007644 5.877270 5.549907 2.433948 4.728505 16 H 4.600596 6.005742 4.932778 3.697888 5.555308 17 C 4.237370 4.593356 2.654293 4.660766 5.323577 18 H 4.916507 5.563055 3.727432 4.905260 5.997467 19 H 4.897727 4.788947 2.460746 5.617091 5.957607 11 12 13 14 15 11 O 0.000000 12 S 1.473654 0.000000 13 O 2.619711 1.425811 0.000000 14 C 2.169856 3.169506 4.114807 0.000000 15 H 2.562601 3.854550 4.816711 1.083325 0.000000 16 H 2.249477 2.953914 3.547431 1.082293 1.821376 17 C 2.997038 2.448531 3.003728 2.915110 3.981845 18 H 2.878076 2.452523 2.673558 2.683139 3.714553 19 H 3.823622 2.919374 3.179014 3.994611 5.057207 16 17 18 19 16 H 0.000000 17 C 2.707865 0.000000 18 H 2.089317 1.087813 0.000000 19 H 3.733347 1.080871 1.813358 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 -2.761771 -1.123700 -0.489937 2 6 0 -1.590870 -1.556235 0.029480 3 6 0 -0.619482 -0.629009 0.615407 4 6 0 -0.923741 0.808339 0.551055 5 6 0 -2.203242 1.201174 -0.048544 6 6 0 -3.081897 0.292228 -0.524955 7 1 0 -3.497591 -1.815683 -0.899447 8 1 0 -1.337659 -2.615452 0.056145 9 1 0 -2.419497 2.269885 -0.081807 10 1 0 -4.038969 0.583882 -0.952242 11 8 0 1.465110 1.151804 -0.686814 12 16 0 2.098935 -0.175871 -0.601959 13 8 0 3.332461 -0.549117 0.007990 14 6 0 0.014212 1.747240 0.812728 15 1 0 -0.113571 2.778899 0.507862 16 1 0 0.875424 1.569011 1.443527 17 6 0 0.582720 -1.098947 1.084555 18 1 0 1.246119 -0.473729 1.678140 19 1 0 0.826628 -2.150913 1.131012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0396340 0.6574284 0.5682408 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 335.1669989836 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.002621 -0.002175 -0.005177 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141250666474E-02 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 1.0000 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 0.000485244 -0.000031041 0.000014374 2 6 -0.001057984 0.000578690 0.002481353 3 6 0.011636272 -0.006277439 0.003332074 4 6 -0.007942560 -0.008590719 -0.011571175 5 6 -0.000182405 -0.000145577 0.000802763 6 6 0.000168951 -0.000430691 -0.000170348 7 1 0.000171960 -0.000030464 -0.000269938 8 1 0.000044741 0.000092353 0.000038378 9 1 -0.000013199 -0.000049508 0.000009926 10 1 0.000063601 0.000049739 0.000082309 11 8 0.012719665 -0.026174682 -0.001525647 12 16 -0.010562355 0.023519956 -0.002455913 13 8 -0.001235588 0.001577016 -0.000821533 14 6 0.003280448 0.005769462 0.008478221 15 1 0.001597728 0.000939853 0.001583544 16 1 0.002109883 0.001281522 -0.002089730 17 6 -0.009591081 0.009993549 -0.000170683 18 1 -0.001835359 -0.003840472 0.003687269 19 1 0.000142039 0.001768453 -0.001435245 ------------------------------------------------------------------- Cartesian Forces: Max 0.026174682 RMS 0.006422898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027468942 RMS 0.004156361 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.53281 0.00179 0.00997 0.01148 0.01237 Eigenvalues --- 0.01312 0.01605 0.01921 0.02210 0.02402 Eigenvalues --- 0.02743 0.02858 0.02953 0.03060 0.03627 Eigenvalues --- 0.05264 0.06082 0.06715 0.07846 0.09665 Eigenvalues --- 0.10703 0.10922 0.11036 0.11125 0.11986 Eigenvalues --- 0.12781 0.14241 0.15241 0.15760 0.16123 Eigenvalues --- 0.17770 0.23578 0.23976 0.24627 0.24856 Eigenvalues --- 0.25450 0.26330 0.26501 0.27632 0.28118 Eigenvalues --- 0.31198 0.34200 0.36830 0.41892 0.46503 Eigenvalues --- 0.51135 0.52609 0.53254 0.54268 0.69155 Eigenvalues --- 1.08364 Eigenvectors required to have negative eigenvalues: R14 A19 A21 R13 A24 1 0.56556 0.51119 0.28588 -0.21700 -0.20161 R7 D25 D28 A11 D26 1 -0.19643 0.17681 0.16954 0.12788 0.10587 RFO step: Lambda0=5.132258204D-04 Lambda=-5.36781270D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04850053 RMS(Int)= 0.00190171 Iteration 2 RMS(Cart)= 0.00193700 RMS(Int)= 0.00068428 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00068427 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55490 -0.00034 0.00000 0.00438 0.00426 2.55916 R2 2.74405 0.00008 0.00000 -0.00339 -0.00351 2.74053 R3 2.05969 -0.00003 0.00000 0.00013 0.00013 2.05982 R4 2.76873 -0.00075 0.00000 -0.00295 -0.00295 2.76578 R5 2.05865 -0.00009 0.00000 -0.00023 -0.00023 2.05842 R6 2.77904 -0.00256 0.00000 -0.00749 -0.00735 2.77169 R7 2.59535 -0.01291 0.00000 -0.03037 -0.03037 2.56498 R8 2.77150 -0.00062 0.00000 -0.00777 -0.00766 2.76384 R9 2.55621 0.01083 0.00000 0.05273 0.05273 2.60894 R10 2.55301 -0.00004 0.00000 0.00516 0.00515 2.55816 R11 2.06146 -0.00005 0.00000 -0.00161 -0.00161 2.05985 R12 2.05592 -0.00006 0.00000 -0.00037 -0.00037 2.05555 R13 2.78480 -0.02747 0.00000 -0.06364 -0.06364 2.72116 R14 4.10043 0.00459 0.00000 -0.06297 -0.06297 4.03746 R15 2.69439 -0.00190 0.00000 0.00120 0.00120 2.69560 R16 2.04719 0.00046 0.00000 -0.01019 -0.01019 2.03700 R17 2.04524 0.00049 0.00000 0.00299 0.00299 2.04822 R18 2.05567 -0.00141 0.00000 -0.00089 -0.00089 2.05478 R19 2.04255 -0.00167 0.00000 0.00923 0.00923 2.05178 A1 2.10848 0.00014 0.00000 0.00447 0.00427 2.11275 A2 2.12458 -0.00017 0.00000 -0.00474 -0.00464 2.11993 A3 2.05012 0.00003 0.00000 0.00028 0.00038 2.05050 A4 2.12394 -0.00003 0.00000 0.00149 0.00139 2.12533 A5 2.11972 0.00005 0.00000 -0.00363 -0.00360 2.11611 A6 2.03917 -0.00003 0.00000 0.00239 0.00242 2.04159 A7 2.05316 -0.00047 0.00000 -0.01266 -0.01247 2.04069 A8 2.09487 0.00209 0.00000 0.01751 0.01744 2.11231 A9 2.12997 -0.00144 0.00000 -0.00396 -0.00411 2.12586 A10 2.04900 0.00164 0.00000 0.02024 0.01961 2.06860 A11 2.12525 -0.00353 0.00000 0.01796 0.01693 2.14218 A12 2.09221 0.00212 0.00000 -0.02421 -0.02548 2.06673 A13 2.13100 -0.00109 0.00000 -0.01117 -0.01107 2.11993 A14 2.03512 0.00056 0.00000 0.00801 0.00793 2.04305 A15 2.11700 0.00054 0.00000 0.00328 0.00320 2.12020 A16 2.09920 -0.00020 0.00000 -0.00183 -0.00194 2.09727 A17 2.05422 0.00019 0.00000 0.00263 0.00268 2.05690 A18 2.12972 0.00001 0.00000 -0.00078 -0.00072 2.12900 A19 2.08867 0.00957 0.00000 0.01003 0.01003 2.09870 A20 2.25568 -0.00234 0.00000 -0.00227 -0.00227 2.25341 A21 1.71074 -0.00405 0.00000 -0.06973 -0.07052 1.64023 A22 2.12324 0.00290 0.00000 0.03599 0.03657 2.15981 A23 2.15340 -0.00044 0.00000 -0.04469 -0.04658 2.10683 A24 1.71703 -0.00209 0.00000 0.09201 0.09206 1.80909 A25 1.39542 0.00419 0.00000 -0.05518 -0.05780 1.33762 A26 1.99841 -0.00222 0.00000 0.01289 0.01359 2.01200 A27 2.12182 0.00228 0.00000 0.03359 0.03310 2.15493 A28 2.14746 -0.00144 0.00000 -0.01126 -0.01175 2.13572 A29 1.98047 -0.00145 0.00000 -0.03796 -0.03847 1.94200 D1 0.03541 -0.00067 0.00000 -0.02501 -0.02495 0.01046 D2 -3.13574 -0.00121 0.00000 -0.01442 -0.01451 3.13294 D3 -3.10971 0.00000 0.00000 -0.02385 -0.02384 -3.13355 D4 0.00233 -0.00053 0.00000 -0.01327 -0.01340 -0.01107 D5 0.01164 0.00071 0.00000 0.00945 0.00944 0.02108 D6 -3.13937 0.00058 0.00000 0.01202 0.01182 -3.12754 D7 -3.12657 0.00007 0.00000 0.00836 0.00839 -3.11818 D8 0.00561 -0.00007 0.00000 0.01092 0.01077 0.01638 D9 -0.06113 -0.00053 0.00000 0.00809 0.00795 -0.05318 D10 -3.09571 -0.00229 0.00000 -0.00080 -0.00108 -3.09679 D11 3.10872 -0.00002 0.00000 -0.00193 -0.00197 3.10674 D12 0.07413 -0.00178 0.00000 -0.01082 -0.01100 0.06314 D13 0.04110 0.00168 0.00000 0.02356 0.02394 0.06504 D14 -2.90459 0.00012 0.00000 -0.05467 -0.05579 -2.96038 D15 3.07339 0.00370 0.00000 0.03402 0.03445 3.10783 D16 0.12770 0.00215 0.00000 -0.04420 -0.04529 0.08241 D17 -2.95098 0.00530 0.00000 0.07264 0.07267 -2.87830 D18 -0.10238 0.00245 0.00000 -0.00031 -0.00014 -0.10252 D19 0.30247 0.00339 0.00000 0.06381 0.06364 0.36611 D20 -3.13212 0.00054 0.00000 -0.00914 -0.00918 -3.14130 D21 0.00310 -0.00172 0.00000 -0.04015 -0.04033 -0.03723 D22 3.13263 -0.00081 0.00000 -0.02996 -0.03001 3.10262 D23 2.95267 -0.00085 0.00000 0.04136 0.04062 2.99329 D24 -0.20099 0.00005 0.00000 0.05155 0.05094 -0.15006 D25 1.00721 0.00702 0.00000 0.04259 0.04355 1.05076 D26 2.84073 0.00265 0.00000 0.11849 0.11822 2.95895 D27 -0.44512 0.00464 0.00000 0.15670 0.15520 -0.28991 D28 -1.93374 0.00550 0.00000 -0.04254 -0.04105 -1.97478 D29 -0.10022 0.00113 0.00000 0.03336 0.03363 -0.06659 D30 2.89712 0.00312 0.00000 0.07156 0.07061 2.96773 D31 -0.03061 0.00054 0.00000 0.02419 0.02388 -0.00673 D32 3.12081 0.00067 0.00000 0.02149 0.02138 -3.14100 D33 3.12360 -0.00041 0.00000 0.01350 0.01308 3.13669 D34 -0.00816 -0.00027 0.00000 0.01080 0.01058 0.00242 D35 -1.63256 -0.00121 0.00000 -0.08493 -0.08493 -1.71749 D36 -1.10683 0.00274 0.00000 0.01906 0.01652 -1.09031 D37 3.01550 0.00137 0.00000 -0.02431 -0.02444 2.99106 D38 1.03361 0.00301 0.00000 -0.02097 -0.01830 1.01531 Item Value Threshold Converged? Maximum Force 0.027469 0.000450 NO RMS Force 0.004156 0.000300 NO Maximum Displacement 0.186511 0.001800 NO RMS Displacement 0.048524 0.001200 NO Predicted change in Energy=-2.749586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549134 0.391127 -0.228273 2 6 0 0.632743 -0.166574 0.126873 3 6 0 1.752529 0.642680 0.609857 4 6 0 1.561875 2.096841 0.627877 5 6 0 0.256060 2.634750 0.247635 6 6 0 -0.751137 1.825407 -0.156187 7 1 0 -1.382288 -0.217165 -0.580340 8 1 0 0.785271 -1.244157 0.081545 9 1 0 0.129206 3.715825 0.305383 10 1 0 -1.725313 2.216369 -0.441372 11 8 0 3.725823 2.334039 -0.835385 12 16 0 4.205431 0.978401 -0.911264 13 8 0 5.498132 0.462450 -0.599054 14 6 0 2.595617 2.982593 0.857772 15 1 0 2.513930 4.048062 0.716193 16 1 0 3.528189 2.643800 1.294020 17 6 0 2.947207 0.074071 0.912795 18 1 0 3.721194 0.575675 1.488686 19 1 0 3.098623 -1.001023 0.902090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354250 0.000000 3 C 2.462396 1.463587 0.000000 4 C 2.845841 2.497466 1.466717 0.000000 5 C 2.430775 2.829115 2.517731 1.462561 0.000000 6 C 1.450228 2.441974 2.872980 2.457327 1.353719 7 H 1.090008 2.136132 3.461644 3.934782 3.391629 8 H 2.133255 1.089267 2.185144 3.473306 3.918363 9 H 3.434902 3.918985 3.488854 2.185785 1.090023 10 H 2.181815 3.400257 3.959414 3.458783 2.139068 11 O 4.734844 4.092206 2.973771 2.622989 3.647275 12 S 4.839138 3.892660 2.905727 3.257031 4.436674 13 O 6.059042 4.959299 3.939987 4.435168 5.737168 14 C 4.217185 3.782108 2.499491 1.380591 2.442702 15 H 4.862875 4.652883 3.491084 2.172895 2.704621 16 H 4.900661 4.200481 2.761436 2.146928 3.435379 17 C 3.691471 2.456079 1.357329 2.468181 3.773829 18 H 4.606268 3.456009 2.156959 2.778056 4.217482 19 H 4.064718 2.716216 2.144558 3.468940 4.661257 6 7 8 9 10 6 C 0.000000 7 H 2.179532 0.000000 8 H 3.440827 2.488195 0.000000 9 H 2.135821 4.305524 5.008188 0.000000 10 H 1.087749 2.461517 4.307170 2.499050 0.000000 11 O 4.556664 5.715461 4.721345 4.018251 5.466624 12 S 5.084794 5.723766 4.197967 5.058590 6.076766 13 O 6.411486 6.913929 5.058338 6.342541 7.435002 14 C 3.683471 5.303805 4.663185 2.631720 4.576605 15 H 4.044985 5.920615 5.603447 2.442551 4.760907 16 H 4.591895 5.984240 4.910184 3.698611 5.549194 17 C 4.229379 4.588986 2.665083 4.644615 5.315604 18 H 4.926377 5.563721 3.729809 4.915601 6.006782 19 H 4.891760 4.784412 2.466578 5.605547 5.952046 11 12 13 14 15 11 O 0.000000 12 S 1.439978 0.000000 13 O 2.588393 1.426449 0.000000 14 C 2.136532 3.120540 4.110724 0.000000 15 H 2.610355 3.864274 4.846850 1.077935 0.000000 16 H 2.160874 2.845257 3.496098 1.083873 1.826077 17 C 2.961390 2.393351 2.990610 2.930211 4.002373 18 H 2.914305 2.481216 2.743900 2.730976 3.756556 19 H 3.812458 2.903687 3.186351 4.015491 5.086225 16 17 18 19 16 H 0.000000 17 C 2.662026 0.000000 18 H 2.086214 1.087342 0.000000 19 H 3.690917 1.085757 1.793785 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 -2.723699 -1.126314 -0.483998 2 6 0 -1.560404 -1.559959 0.057010 3 6 0 -0.580890 -0.631868 0.623830 4 6 0 -0.883750 0.799373 0.518560 5 6 0 -2.164624 1.201324 -0.061854 6 6 0 -3.043462 0.287270 -0.535883 7 1 0 -3.452985 -1.822576 -0.898098 8 1 0 -1.320591 -2.621423 0.104826 9 1 0 -2.380998 2.269162 -0.094321 10 1 0 -3.998032 0.576771 -0.969686 11 8 0 1.431459 1.136383 -0.667314 12 16 0 2.019952 -0.175508 -0.588857 13 8 0 3.295262 -0.560620 -0.078927 14 6 0 0.038656 1.781766 0.818736 15 1 0 -0.105268 2.826553 0.595914 16 1 0 0.927923 1.549235 1.393118 17 6 0 0.602867 -1.078251 1.115566 18 1 0 1.252023 -0.480382 1.750752 19 1 0 0.836765 -2.135358 1.197327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0304734 0.6803748 0.5849826 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 336.6972516302 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002711 -0.003115 0.000259 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218292966605E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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 0.001678774 -0.000960884 0.000315801 2 6 -0.002364194 0.000265749 0.000091512 3 6 -0.006042029 0.007440356 -0.001369293 4 6 0.008357583 0.017135248 0.001204520 5 6 -0.001595030 -0.003567491 -0.001100021 6 6 0.001119385 0.001053658 0.000156793 7 1 -0.000097667 -0.000062190 0.000174627 8 1 0.000195707 0.000079288 0.000012229 9 1 0.000006479 -0.000004939 -0.000195170 10 1 0.000006297 -0.000062165 0.000282544 11 8 0.001484306 0.002702277 -0.002397815 12 16 0.003594810 -0.004225535 -0.006346520 13 8 -0.000736242 -0.000164762 0.000060930 14 6 -0.012477301 -0.020770842 0.002271254 15 1 -0.000356808 -0.000279346 -0.000826437 16 1 0.001092064 0.004834124 0.002388760 17 6 0.006816110 -0.004258916 0.006133270 18 1 -0.001329709 -0.001031847 0.001587497 19 1 0.000647462 0.001878216 -0.002444480 ------------------------------------------------------------------- Cartesian Forces: Max 0.020770842 RMS 0.004803225 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 0.017834654 RMS 0.003550014 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.52027 0.00157 0.00458 0.01166 0.01236 Eigenvalues --- 0.01373 0.01856 0.01928 0.02301 0.02371 Eigenvalues --- 0.02742 0.02901 0.03005 0.03499 0.03646 Eigenvalues --- 0.05307 0.06000 0.06512 0.07822 0.09642 Eigenvalues --- 0.10827 0.10923 0.11033 0.11127 0.12057 Eigenvalues --- 0.12780 0.14341 0.15429 0.15763 0.16428 Eigenvalues --- 0.17846 0.23600 0.23978 0.24632 0.24870 Eigenvalues --- 0.25607 0.26341 0.26517 0.27643 0.28119 Eigenvalues --- 0.31215 0.34654 0.37636 0.43335 0.47116 Eigenvalues --- 0.51130 0.52642 0.53267 0.54774 0.69163 Eigenvalues --- 1.08725 Eigenvectors required to have negative eigenvalues: R14 A19 A21 R13 R7 1 0.55672 0.51155 0.27016 -0.23055 -0.20746 A24 D25 D28 A11 D26 1 -0.18156 0.17787 0.15117 0.13795 0.13243 RFO step: Lambda0=4.631511133D-04 Lambda=-4.18175493D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05561131 RMS(Int)= 0.00209443 Iteration 2 RMS(Cart)= 0.00292312 RMS(Int)= 0.00026115 Iteration 3 RMS(Cart)= 0.00001115 RMS(Int)= 0.00026101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 -0.00214 0.00000 -0.00839 -0.00842 2.55074 R2 2.74053 0.00000 0.00000 0.00406 0.00397 2.74450 R3 2.05982 0.00005 0.00000 0.00071 0.00071 2.06052 R4 2.76578 0.00041 0.00000 0.00033 0.00039 2.76616 R5 2.05842 -0.00005 0.00000 -0.00032 -0.00032 2.05810 R6 2.77169 -0.00341 0.00000 -0.00894 -0.00886 2.76284 R7 2.56498 0.00801 0.00000 0.03450 0.03450 2.59948 R8 2.76384 -0.00011 0.00000 0.00614 0.00618 2.77001 R9 2.60894 -0.01783 0.00000 -0.07175 -0.07175 2.53719 R10 2.55816 -0.00137 0.00000 -0.00844 -0.00850 2.54966 R11 2.05985 -0.00002 0.00000 0.00127 0.00127 2.06111 R12 2.05555 -0.00010 0.00000 0.00016 0.00016 2.05570 R13 2.72116 0.00542 0.00000 0.03119 0.03119 2.75235 R14 4.03746 0.00969 0.00000 -0.08743 -0.08743 3.95003 R15 2.69560 -0.00059 0.00000 -0.00506 -0.00506 2.69054 R16 2.03700 -0.00014 0.00000 0.00931 0.00931 2.04631 R17 2.04822 0.00039 0.00000 -0.00067 -0.00067 2.04756 R18 2.05478 -0.00058 0.00000 -0.01306 -0.01306 2.04172 R19 2.05178 -0.00175 0.00000 -0.00635 -0.00635 2.04543 A1 2.11275 -0.00042 0.00000 -0.00238 -0.00244 2.11031 A2 2.11993 0.00020 0.00000 0.00352 0.00353 2.12346 A3 2.05050 0.00023 0.00000 -0.00115 -0.00114 2.04936 A4 2.12533 -0.00009 0.00000 -0.00639 -0.00629 2.11904 A5 2.11611 0.00023 0.00000 0.00673 0.00669 2.12280 A6 2.04159 -0.00015 0.00000 -0.00030 -0.00035 2.04124 A7 2.04069 0.00072 0.00000 0.01681 0.01674 2.05744 A8 2.11231 0.00000 0.00000 -0.01218 -0.01256 2.09975 A9 2.12586 -0.00063 0.00000 -0.00823 -0.00855 2.11731 A10 2.06860 -0.00053 0.00000 -0.01653 -0.01659 2.05201 A11 2.14218 -0.00512 0.00000 -0.01928 -0.01968 2.12251 A12 2.06673 0.00568 0.00000 0.03993 0.03964 2.10636 A13 2.11993 0.00028 0.00000 0.00649 0.00656 2.12649 A14 2.04305 -0.00008 0.00000 -0.00595 -0.00599 2.03707 A15 2.12020 -0.00020 0.00000 -0.00054 -0.00057 2.11963 A16 2.09727 -0.00001 0.00000 0.00220 0.00213 2.09940 A17 2.05690 0.00000 0.00000 -0.00277 -0.00274 2.05416 A18 2.12900 0.00000 0.00000 0.00060 0.00063 2.12963 A19 2.09870 0.01542 0.00000 0.00932 0.00932 2.10802 A20 2.25341 0.00098 0.00000 0.00260 0.00260 2.25601 A21 1.64023 0.00491 0.00000 0.04838 0.04815 1.68837 A22 2.15981 -0.00254 0.00000 -0.03549 -0.03562 2.12419 A23 2.10683 0.00445 0.00000 0.07014 0.07009 2.17692 A24 1.80909 -0.00608 0.00000 0.00288 0.00354 1.81263 A25 1.33762 0.00406 0.00000 -0.02310 -0.02409 1.31353 A26 2.01200 -0.00212 0.00000 -0.03662 -0.03660 1.97540 A27 2.15493 -0.00021 0.00000 0.01745 0.01732 2.17225 A28 2.13572 0.00037 0.00000 -0.02114 -0.02126 2.11445 A29 1.94200 -0.00005 0.00000 -0.00561 -0.00574 1.93626 D1 0.01046 -0.00009 0.00000 -0.00918 -0.00916 0.00130 D2 3.13294 -0.00075 0.00000 -0.00630 -0.00618 3.12676 D3 -3.13355 0.00040 0.00000 -0.01823 -0.01824 3.13139 D4 -0.01107 -0.00025 0.00000 -0.01534 -0.01526 -0.02633 D5 0.02108 0.00041 0.00000 -0.00194 -0.00196 0.01913 D6 -3.12754 0.00032 0.00000 0.00305 0.00311 -3.12444 D7 -3.11818 -0.00006 0.00000 0.00675 0.00675 -3.11143 D8 0.01638 -0.00015 0.00000 0.01174 0.01181 0.02819 D9 -0.05318 -0.00070 0.00000 0.00953 0.00960 -0.04358 D10 -3.09679 -0.00171 0.00000 0.05070 0.05098 -3.04581 D11 3.10674 -0.00008 0.00000 0.00668 0.00667 3.11342 D12 0.06314 -0.00108 0.00000 0.04785 0.04805 0.11119 D13 0.06504 0.00108 0.00000 -0.00065 -0.00074 0.06430 D14 -2.96038 0.00046 0.00000 -0.04534 -0.04451 -3.00489 D15 3.10783 0.00213 0.00000 -0.04239 -0.04278 3.06505 D16 0.08241 0.00151 0.00000 -0.08707 -0.08655 -0.00414 D17 -2.87830 0.00248 0.00000 0.14475 0.14493 -2.73337 D18 -0.10252 0.00284 0.00000 0.11101 0.11123 0.00871 D19 0.36611 0.00135 0.00000 0.18655 0.18634 0.55244 D20 -3.14130 0.00171 0.00000 0.15282 0.15264 -2.98866 D21 -0.03723 -0.00079 0.00000 -0.00953 -0.00954 -0.04677 D22 3.10262 -0.00027 0.00000 -0.00565 -0.00574 3.09687 D23 2.99329 -0.00090 0.00000 0.02938 0.02984 3.02313 D24 -0.15006 -0.00038 0.00000 0.03326 0.03364 -0.11641 D25 1.05076 0.00686 0.00000 0.05840 0.05929 1.11005 D26 2.95895 0.00212 0.00000 0.08647 0.08633 3.04528 D27 -0.28991 -0.00049 0.00000 0.06133 0.06110 -0.22881 D28 -1.97478 0.00662 0.00000 0.01732 0.01787 -1.95691 D29 -0.06659 0.00189 0.00000 0.04540 0.04491 -0.02168 D30 2.96773 -0.00072 0.00000 0.02026 0.01968 2.98741 D31 -0.00673 0.00002 0.00000 0.01144 0.01154 0.00480 D32 -3.14100 0.00012 0.00000 0.00624 0.00626 -3.13473 D33 3.13669 -0.00052 0.00000 0.00739 0.00756 -3.13893 D34 0.00242 -0.00042 0.00000 0.00219 0.00229 0.00471 D35 -1.71749 0.00062 0.00000 -0.05669 -0.05669 -1.77418 D36 -1.09031 -0.00025 0.00000 -0.00697 -0.00673 -1.09703 D37 2.99106 0.00233 0.00000 0.01297 0.01263 3.00369 D38 1.01531 0.00294 0.00000 0.05527 0.05536 1.07067 Item Value Threshold Converged? Maximum Force 0.017835 0.000450 NO RMS Force 0.003550 0.000300 NO Maximum Displacement 0.225264 0.001800 NO RMS Displacement 0.055835 0.001200 NO Predicted change in Energy=-2.198976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566184 0.387331 -0.200122 2 6 0 0.604626 -0.167529 0.178392 3 6 0 1.728042 0.655107 0.629934 4 6 0 1.564468 2.107774 0.606868 5 6 0 0.256156 2.637010 0.210782 6 6 0 -0.752327 1.827443 -0.173881 7 1 0 -1.402478 -0.220845 -0.546049 8 1 0 0.752372 -1.246559 0.176267 9 1 0 0.136360 3.720714 0.239878 10 1 0 -1.722381 2.217400 -0.474392 11 8 0 3.757702 2.379120 -0.788255 12 16 0 4.259456 1.018100 -0.919437 13 8 0 5.561797 0.508302 -0.652710 14 6 0 2.591913 2.935672 0.855030 15 1 0 2.495215 4.009338 0.752657 16 1 0 3.540830 2.631522 1.280550 17 6 0 2.946064 0.077078 0.902945 18 1 0 3.692271 0.503756 1.557507 19 1 0 3.100053 -0.987560 0.782886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349793 0.000000 3 C 2.454419 1.463791 0.000000 4 C 2.854967 2.506371 1.462030 0.000000 5 C 2.430255 2.826291 2.504012 1.465829 0.000000 6 C 1.452329 2.438305 2.858797 2.460832 1.349223 7 H 1.090381 2.134508 3.456933 3.943914 3.389867 8 H 2.133039 1.089099 2.184966 3.477997 3.915294 9 H 3.434910 3.916821 3.476139 2.185348 1.090693 10 H 2.182010 3.395435 3.945341 3.461866 2.135450 11 O 4.796782 4.166740 3.017118 2.613479 3.650398 12 S 4.919562 3.996089 2.990045 3.283285 4.463706 13 O 6.145862 5.071589 4.045294 4.485921 5.781595 14 C 4.192966 3.746599 2.449065 1.342625 2.441314 15 H 4.837240 4.620641 3.443034 2.122142 2.681473 16 H 4.908803 4.203657 2.759658 2.152711 3.454492 17 C 3.694442 2.463157 1.375584 2.473904 3.777294 18 H 4.608390 3.447627 2.177497 2.829158 4.262783 19 H 4.037069 2.695370 2.145731 3.459783 4.642474 6 7 8 9 10 6 C 0.000000 7 H 2.180984 0.000000 8 H 3.440379 2.493433 0.000000 9 H 2.132003 4.303672 5.005728 0.000000 10 H 1.087832 2.460186 4.306596 2.495005 0.000000 11 O 4.584994 5.783247 4.807063 3.996380 5.491446 12 S 5.131166 5.807917 4.316119 5.064391 6.117088 13 O 6.468197 7.003154 5.186261 6.368019 7.484121 14 C 3.670255 5.280320 4.619056 2.650366 4.571259 15 H 4.020655 5.896872 5.567241 2.431140 4.743923 16 H 4.603597 5.992391 4.902493 3.722869 5.563516 17 C 4.231008 4.593273 2.663148 4.648675 5.317181 18 H 4.950182 5.559358 3.689774 4.972873 6.031886 19 H 4.866259 4.756754 2.438580 5.589828 5.925233 11 12 13 14 15 11 O 0.000000 12 S 1.456483 0.000000 13 O 2.602516 1.423773 0.000000 14 C 2.090263 3.099438 4.121361 0.000000 15 H 2.574082 3.854342 4.861711 1.082861 0.000000 16 H 2.095399 2.821258 3.511391 1.083521 1.808414 17 C 2.969564 2.435487 3.073772 2.880847 3.960874 18 H 3.003976 2.592586 2.894859 2.760159 3.790756 19 H 3.772999 2.874855 3.218497 3.956661 5.033462 16 17 18 19 16 H 0.000000 17 C 2.649814 0.000000 18 H 2.151052 1.080431 0.000000 19 H 3.679634 1.082396 1.781793 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 -2.769435 -1.094189 -0.494257 2 6 0 -1.629464 -1.552726 0.064447 3 6 0 -0.632552 -0.638453 0.623870 4 6 0 -0.881931 0.797665 0.510261 5 6 0 -2.153802 1.220576 -0.083158 6 6 0 -3.047124 0.329758 -0.561512 7 1 0 -3.510473 -1.770970 -0.920591 8 1 0 -1.415634 -2.618405 0.133312 9 1 0 -2.344008 2.293861 -0.121780 10 1 0 -3.989065 0.640626 -1.008151 11 8 0 1.461122 1.164742 -0.587750 12 16 0 2.060290 -0.162787 -0.585558 13 8 0 3.342845 -0.571688 -0.121896 14 6 0 0.047772 1.702821 0.855204 15 1 0 -0.100880 2.762639 0.690049 16 1 0 0.946249 1.480842 1.418661 17 6 0 0.570056 -1.120903 1.085613 18 1 0 1.190920 -0.619391 1.813861 19 1 0 0.805387 -2.176329 1.037914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0514297 0.6655883 0.5743184 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 336.0667121053 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.012161 0.002244 0.004401 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122043603386E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0000 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 -0.002852680 0.001487869 -0.001875090 2 6 0.003151475 -0.000263105 0.000330474 3 6 0.013971417 -0.006115906 -0.002872891 4 6 -0.023659525 -0.014555342 0.000689076 5 6 0.002493743 0.001752268 -0.000041140 6 6 -0.002064740 -0.002498929 -0.000874343 7 1 -0.000296371 0.000009840 0.000861713 8 1 0.000045554 -0.000055184 -0.000114528 9 1 0.000048129 0.000064099 -0.000172668 10 1 -0.000145607 -0.000010350 0.000220713 11 8 0.007399181 -0.010242454 -0.006397199 12 16 -0.005909289 0.007926534 -0.001054161 13 8 -0.000115770 -0.000569642 0.001142629 14 6 0.015192533 0.017028645 0.009417819 15 1 0.002366452 0.001627984 -0.002127533 16 1 -0.000356819 0.001913081 0.004816882 17 6 -0.009712794 -0.000424404 0.000295364 18 1 0.000579700 0.003068703 -0.002513220 19 1 -0.000134588 -0.000143707 0.000268103 ------------------------------------------------------------------- Cartesian Forces: Max 0.023659525 RMS 0.006098000 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 0.026191773 RMS 0.003819361 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.52137 -0.00036 0.00411 0.01169 0.01265 Eigenvalues --- 0.01852 0.01871 0.02125 0.02259 0.02366 Eigenvalues --- 0.02754 0.02896 0.03003 0.03192 0.03837 Eigenvalues --- 0.05681 0.06366 0.06531 0.07854 0.09642 Eigenvalues --- 0.10838 0.10923 0.11033 0.11127 0.12109 Eigenvalues --- 0.12788 0.14494 0.15453 0.15765 0.16502 Eigenvalues --- 0.18227 0.23601 0.23994 0.24655 0.24894 Eigenvalues --- 0.25662 0.26358 0.26523 0.27642 0.28119 Eigenvalues --- 0.31629 0.35301 0.38085 0.45198 0.47797 Eigenvalues --- 0.51266 0.52663 0.53263 0.55623 0.69321 Eigenvalues --- 1.08657 Eigenvectors required to have negative eigenvalues: R14 A19 A21 R13 R7 1 -0.55769 -0.51133 -0.26625 0.23007 0.20718 D25 A24 D28 A11 D26 1 -0.18161 0.17832 -0.15501 -0.13866 -0.12964 RFO step: Lambda0=1.360297006D-05 Lambda=-5.28648181D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.09492290 RMS(Int)= 0.00574941 Iteration 2 RMS(Cart)= 0.00785309 RMS(Int)= 0.00057645 Iteration 3 RMS(Cart)= 0.00003846 RMS(Int)= 0.00057580 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00057580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55074 0.00354 0.00000 0.01668 0.01679 2.56752 R2 2.74450 -0.00021 0.00000 -0.01124 -0.01095 2.73356 R3 2.06052 -0.00005 0.00000 -0.00005 -0.00005 2.06048 R4 2.76616 -0.00034 0.00000 -0.01258 -0.01276 2.75340 R5 2.05810 0.00006 0.00000 -0.00006 -0.00006 2.05804 R6 2.76284 0.00307 0.00000 -0.00400 -0.00430 2.75854 R7 2.59948 -0.00964 0.00000 0.02574 0.02574 2.62522 R8 2.77001 -0.00023 0.00000 -0.00760 -0.00769 2.76232 R9 2.53719 0.02619 0.00000 0.06888 0.06888 2.60608 R10 2.54966 0.00323 0.00000 0.01426 0.01445 2.56412 R11 2.06111 0.00005 0.00000 0.00035 0.00035 2.06146 R12 2.05570 0.00007 0.00000 0.00090 0.00090 2.05660 R13 2.75235 -0.00896 0.00000 -0.01570 -0.01570 2.73665 R14 3.95003 0.00649 0.00000 0.24265 0.24265 4.19267 R15 2.69054 0.00031 0.00000 0.01811 0.01811 2.70865 R16 2.04631 0.00160 0.00000 0.00726 0.00726 2.05357 R17 2.04756 0.00104 0.00000 -0.00897 -0.00897 2.03859 R18 2.04172 0.00009 0.00000 0.00573 0.00573 2.04744 R19 2.04543 0.00009 0.00000 0.01092 0.01092 2.05635 A1 2.11031 0.00007 0.00000 -0.00202 -0.00238 2.10793 A2 2.12346 0.00002 0.00000 -0.00272 -0.00254 2.12092 A3 2.04936 -0.00008 0.00000 0.00469 0.00487 2.05423 A4 2.11904 0.00035 0.00000 -0.00274 -0.00357 2.11547 A5 2.12280 -0.00017 0.00000 -0.00284 -0.00243 2.12037 A6 2.04124 -0.00018 0.00000 0.00551 0.00593 2.04716 A7 2.05744 -0.00093 0.00000 0.00889 0.00754 2.06497 A8 2.09975 0.00051 0.00000 -0.01218 -0.01154 2.08821 A9 2.11731 0.00045 0.00000 0.00066 0.00120 2.11851 A10 2.05201 0.00125 0.00000 0.00142 0.00010 2.05211 A11 2.12251 -0.00528 0.00000 0.02712 0.02758 2.15009 A12 2.10636 0.00394 0.00000 -0.02650 -0.02610 2.08027 A13 2.12649 -0.00070 0.00000 -0.00198 -0.00263 2.12386 A14 2.03707 0.00036 0.00000 0.00631 0.00663 2.04369 A15 2.11963 0.00035 0.00000 -0.00432 -0.00400 2.11562 A16 2.09940 0.00005 0.00000 0.00204 0.00176 2.10116 A17 2.05416 -0.00005 0.00000 0.00318 0.00329 2.05744 A18 2.12963 0.00000 0.00000 -0.00520 -0.00509 2.12454 A19 2.10802 -0.00474 0.00000 -0.07166 -0.07166 2.03636 A20 2.25601 0.00067 0.00000 -0.02336 -0.02336 2.23265 A21 1.68837 -0.00916 0.00000 -0.06042 -0.06012 1.62825 A22 2.12419 0.00438 0.00000 -0.04208 -0.04165 2.08254 A23 2.17692 -0.00238 0.00000 0.04231 0.04267 2.21958 A24 1.81263 0.00230 0.00000 0.05579 0.05471 1.86733 A25 1.31353 0.00565 0.00000 0.03528 0.03646 1.34999 A26 1.97540 -0.00186 0.00000 -0.00126 -0.00206 1.97334 A27 2.17225 -0.00196 0.00000 -0.02343 -0.02499 2.14725 A28 2.11445 0.00120 0.00000 -0.03295 -0.03452 2.07993 A29 1.93626 0.00141 0.00000 0.02496 0.02321 1.95947 D1 0.00130 0.00040 0.00000 -0.01391 -0.01371 -0.01240 D2 3.12676 0.00042 0.00000 -0.01865 -0.01866 3.10810 D3 3.13139 0.00046 0.00000 -0.01879 -0.01858 3.11281 D4 -0.02633 0.00048 0.00000 -0.02352 -0.02353 -0.04987 D5 0.01913 -0.00035 0.00000 -0.03241 -0.03222 -0.01309 D6 -3.12444 -0.00021 0.00000 -0.02018 -0.02018 3.13856 D7 -3.11143 -0.00041 0.00000 -0.02769 -0.02749 -3.13892 D8 0.02819 -0.00027 0.00000 -0.01546 -0.01545 0.01274 D9 -0.04358 0.00052 0.00000 0.08470 0.08456 0.04098 D10 -3.04581 0.00026 0.00000 0.10553 0.10520 -2.94062 D11 3.11342 0.00049 0.00000 0.08930 0.08939 -3.08038 D12 0.11119 0.00023 0.00000 0.11013 0.11002 0.22121 D13 0.06430 -0.00133 0.00000 -0.10802 -0.10813 -0.04383 D14 -3.00489 -0.00007 0.00000 -0.13882 -0.13945 3.13884 D15 3.06505 -0.00106 0.00000 -0.13014 -0.13019 2.93486 D16 -0.00414 0.00020 0.00000 -0.16093 -0.16152 -0.16566 D17 -2.73337 -0.00280 0.00000 0.18596 0.18570 -2.54767 D18 0.00871 -0.00040 0.00000 0.09110 0.09149 0.10020 D19 0.55244 -0.00296 0.00000 0.20690 0.20652 0.75896 D20 -2.98866 -0.00056 0.00000 0.11204 0.11230 -2.87636 D21 -0.04677 0.00140 0.00000 0.06720 0.06701 0.02024 D22 3.09687 0.00088 0.00000 0.06187 0.06186 -3.12445 D23 3.02313 -0.00024 0.00000 0.10002 0.09933 3.12246 D24 -0.11641 -0.00077 0.00000 0.09469 0.09419 -0.02223 D25 1.11005 -0.00173 0.00000 0.03031 0.02914 1.13919 D26 3.04528 -0.00377 0.00000 0.04101 0.04156 3.08685 D27 -0.22881 -0.00244 0.00000 0.03049 0.03103 -0.19779 D28 -1.95691 -0.00031 0.00000 -0.00267 -0.00378 -1.96070 D29 -0.02168 -0.00235 0.00000 0.00804 0.00864 -0.01304 D30 2.98741 -0.00102 0.00000 -0.00249 -0.00190 2.98551 D31 0.00480 -0.00058 0.00000 0.00391 0.00376 0.00856 D32 -3.13473 -0.00073 0.00000 -0.00887 -0.00876 3.13970 D33 -3.13893 -0.00003 0.00000 0.00951 0.00913 -3.12981 D34 0.00471 -0.00018 0.00000 -0.00328 -0.00339 0.00133 D35 -1.77418 0.00254 0.00000 -0.03200 -0.03200 -1.80618 D36 -1.09703 0.00371 0.00000 0.03979 0.03958 -1.05745 D37 3.00369 0.00178 0.00000 0.09064 0.09210 3.09579 D38 1.07067 0.00323 0.00000 0.09666 0.09542 1.16609 Item Value Threshold Converged? Maximum Force 0.026192 0.000450 NO RMS Force 0.003819 0.000300 NO Maximum Displacement 0.469588 0.001800 NO RMS Displacement 0.095476 0.001200 NO Predicted change in Energy=-2.847542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581737 0.379893 -0.150062 2 6 0 0.594378 -0.175079 0.243332 3 6 0 1.735411 0.653965 0.608966 4 6 0 1.570782 2.104322 0.593239 5 6 0 0.280824 2.634251 0.155148 6 6 0 -0.741083 1.816648 -0.203089 7 1 0 -1.430292 -0.235561 -0.450144 8 1 0 0.717434 -1.254656 0.317082 9 1 0 0.171875 3.719400 0.130726 10 1 0 -1.702299 2.210488 -0.527686 11 8 0 3.832959 2.395454 -0.811590 12 16 0 4.244570 1.008540 -0.876782 13 8 0 5.530862 0.456010 -0.569095 14 6 0 2.581442 2.982468 0.923807 15 1 0 2.405570 4.051662 0.841281 16 1 0 3.527314 2.744076 1.384520 17 6 0 2.984940 0.069479 0.773114 18 1 0 3.707997 0.416247 1.501693 19 1 0 3.113007 -0.984433 0.534391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358675 0.000000 3 C 2.453653 1.457038 0.000000 4 C 2.856482 2.504290 1.459755 0.000000 5 C 2.432959 2.828149 2.498661 1.461759 0.000000 6 C 1.446536 2.439205 2.853820 2.462034 1.356872 7 H 1.090357 2.140994 3.454656 3.945902 3.395602 8 H 2.139584 1.089068 2.182730 3.476665 3.916688 9 H 3.434979 3.918949 3.474227 2.186170 1.090879 10 H 2.179298 3.400019 3.941142 3.461330 2.139770 11 O 4.897922 4.267190 3.074161 2.678758 3.689074 12 S 4.921032 3.997438 2.937525 3.242043 4.406711 13 O 6.127417 5.042537 3.979002 4.444118 5.729935 14 C 4.234654 3.792304 2.497362 1.379076 2.450497 15 H 4.836182 4.637165 3.470940 2.133197 2.644689 16 H 4.982831 4.292539 2.860238 2.205318 3.473200 17 C 3.697269 2.460745 1.389205 2.484509 3.777854 18 H 4.596894 3.409951 2.178203 2.870989 4.298633 19 H 3.997623 2.661439 2.141887 3.452872 4.610852 6 7 8 9 10 6 C 0.000000 7 H 2.178900 0.000000 8 H 3.439587 2.497983 0.000000 9 H 2.136678 4.306515 5.007355 0.000000 10 H 1.088306 2.462348 4.309985 2.494564 0.000000 11 O 4.650500 5.895311 4.929878 4.005538 5.545620 12 S 5.095453 5.825278 4.357529 4.995066 6.077155 13 O 6.428265 6.996433 5.184667 6.313336 7.443019 14 C 3.697053 5.323294 4.668604 2.641603 4.588379 15 H 3.998428 5.895922 5.592996 2.367421 4.705165 16 H 4.647562 6.068120 5.002470 3.712443 5.593756 17 C 4.229518 4.591697 2.665123 4.652733 5.314717 18 H 4.966057 5.535028 3.624733 5.029368 6.050536 19 H 4.821196 4.708681 2.420540 5.562306 5.875602 11 12 13 14 15 11 O 0.000000 12 S 1.448173 0.000000 13 O 2.589039 1.433355 0.000000 14 C 2.218667 3.147143 4.160628 0.000000 15 H 2.740885 3.948957 4.968433 1.086701 0.000000 16 H 2.244517 2.939393 3.614701 1.078777 1.806433 17 C 2.939487 2.278302 2.903902 2.944661 4.024687 18 H 3.046991 2.509156 2.759090 2.861568 3.917743 19 H 3.708588 2.691428 3.023008 4.021257 5.094792 16 17 18 19 16 H 0.000000 17 C 2.796687 0.000000 18 H 2.337769 1.083461 0.000000 19 H 3.846576 1.088172 1.803216 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 -2.797218 -1.098375 -0.433912 2 6 0 -1.649452 -1.555630 0.131377 3 6 0 -0.620446 -0.636641 0.599955 4 6 0 -0.873158 0.797280 0.495590 5 6 0 -2.126174 1.220024 -0.127288 6 6 0 -3.038992 0.320924 -0.573923 7 1 0 -3.558868 -1.781799 -0.810341 8 1 0 -1.468902 -2.620565 0.270598 9 1 0 -2.299531 2.293372 -0.216103 10 1 0 -3.972856 0.634970 -1.036184 11 8 0 1.529420 1.189502 -0.622234 12 16 0 2.033019 -0.167267 -0.569602 13 8 0 3.300789 -0.617781 -0.075335 14 6 0 0.028294 1.754903 0.910550 15 1 0 -0.202718 2.805518 0.756403 16 1 0 0.919436 1.599972 1.498448 17 6 0 0.631631 -1.127031 0.948827 18 1 0 1.230420 -0.703714 1.746413 19 1 0 0.856132 -2.177983 0.777893 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0378675 0.6715625 0.5732009 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 335.6269427868 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002169 -0.000820 0.001594 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.801093936616E-03 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 1.0000 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 0.003959811 -0.002782633 -0.000103152 2 6 -0.004628592 0.003302661 -0.003547972 3 6 0.018620051 -0.001629768 -0.004682996 4 6 0.008855269 0.007617536 0.012640442 5 6 -0.002808357 -0.002743637 -0.001420005 6 6 0.002379830 0.003030356 0.001249539 7 1 -0.000273932 -0.000026520 0.001437726 8 1 0.000137243 0.000133005 -0.000868554 9 1 -0.000008981 -0.000193136 -0.000165695 10 1 0.000189459 0.000060490 -0.000072621 11 8 -0.002162757 -0.000244335 0.004711724 12 16 0.003523645 -0.000756435 -0.005217264 13 8 -0.002605630 0.000902561 0.000277258 14 6 -0.014720492 -0.008263769 -0.004784393 15 1 0.003879538 -0.000205134 -0.002833610 16 1 -0.001432717 -0.002738305 -0.000080083 17 6 -0.014526580 0.001754850 0.002076240 18 1 0.001255892 0.002672916 -0.002644358 19 1 0.000367301 0.000109297 0.004027774 ------------------------------------------------------------------- Cartesian Forces: Max 0.018620051 RMS 0.005023850 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 0.019005871 RMS 0.003497613 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.52194 0.00326 0.00467 0.01177 0.01270 Eigenvalues --- 0.01858 0.02020 0.02145 0.02274 0.02457 Eigenvalues --- 0.02754 0.02896 0.03003 0.03300 0.03928 Eigenvalues --- 0.05791 0.06380 0.06998 0.07959 0.09650 Eigenvalues --- 0.10860 0.10924 0.11036 0.11127 0.12162 Eigenvalues --- 0.12795 0.14614 0.15454 0.15785 0.16498 Eigenvalues --- 0.18392 0.23628 0.24236 0.24665 0.24947 Eigenvalues --- 0.25667 0.26360 0.26538 0.27649 0.28119 Eigenvalues --- 0.31685 0.36115 0.38157 0.45592 0.48125 Eigenvalues --- 0.51325 0.52638 0.53252 0.55950 0.69512 Eigenvalues --- 1.09249 Eigenvectors required to have negative eigenvalues: R14 A19 A21 R13 R7 1 0.57065 0.50562 0.26295 -0.23103 -0.20430 D25 A24 D28 A11 D26 1 0.18679 -0.17218 0.15747 0.13946 0.13048 RFO step: Lambda0=1.679853078D-04 Lambda=-6.74627769D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07149418 RMS(Int)= 0.00266539 Iteration 2 RMS(Cart)= 0.00434921 RMS(Int)= 0.00051309 Iteration 3 RMS(Cart)= 0.00001754 RMS(Int)= 0.00051293 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56752 -0.00396 0.00000 -0.00895 -0.00909 2.55843 R2 2.73356 0.00090 0.00000 0.00475 0.00459 2.73815 R3 2.06048 -0.00017 0.00000 -0.00050 -0.00050 2.05998 R4 2.75340 0.00094 0.00000 0.00990 0.00991 2.76332 R5 2.05804 -0.00018 0.00000 0.00047 0.00047 2.05851 R6 2.75854 -0.00392 0.00000 0.01007 0.01023 2.76876 R7 2.62522 -0.01311 0.00000 -0.04258 -0.04258 2.58264 R8 2.76232 -0.00034 0.00000 0.00007 0.00021 2.76253 R9 2.60608 -0.01901 0.00000 -0.02056 -0.02056 2.58552 R10 2.56412 -0.00395 0.00000 -0.00673 -0.00675 2.55737 R11 2.06146 -0.00019 0.00000 -0.00016 -0.00016 2.06130 R12 2.05660 -0.00012 0.00000 -0.00073 -0.00073 2.05587 R13 2.73665 0.00034 0.00000 -0.00292 -0.00292 2.73373 R14 4.19267 -0.00050 0.00000 -0.13679 -0.13679 4.05588 R15 2.70865 -0.00263 0.00000 -0.01175 -0.01175 2.69690 R16 2.05357 -0.00061 0.00000 -0.00501 -0.00501 2.04855 R17 2.03859 -0.00069 0.00000 0.00600 0.00600 2.04459 R18 2.04744 -0.00008 0.00000 0.00186 0.00186 2.04931 R19 2.05635 -0.00095 0.00000 -0.00576 -0.00576 2.05058 A1 2.10793 0.00023 0.00000 0.00067 0.00050 2.10843 A2 2.12092 -0.00024 0.00000 0.00097 0.00104 2.12196 A3 2.05423 0.00003 0.00000 -0.00152 -0.00145 2.05278 A4 2.11547 0.00089 0.00000 0.00877 0.00878 2.12425 A5 2.12037 -0.00058 0.00000 -0.00258 -0.00259 2.11778 A6 2.04716 -0.00032 0.00000 -0.00620 -0.00621 2.04096 A7 2.06497 -0.00227 0.00000 -0.01426 -0.01410 2.05088 A8 2.08821 0.00277 0.00000 0.00865 0.00844 2.09666 A9 2.11851 -0.00018 0.00000 0.00964 0.00935 2.12786 A10 2.05211 0.00229 0.00000 0.00573 0.00518 2.05729 A11 2.15009 -0.00736 0.00000 -0.02947 -0.03050 2.11959 A12 2.08027 0.00503 0.00000 0.02086 0.01952 2.09978 A13 2.12386 -0.00072 0.00000 0.00225 0.00252 2.12639 A14 2.04369 0.00044 0.00000 -0.00395 -0.00409 2.03961 A15 2.11562 0.00027 0.00000 0.00169 0.00155 2.11718 A16 2.10116 -0.00042 0.00000 -0.00225 -0.00229 2.09887 A17 2.05744 0.00033 0.00000 -0.00023 -0.00023 2.05722 A18 2.12454 0.00009 0.00000 0.00256 0.00256 2.12710 A19 2.03636 0.01140 0.00000 0.05005 0.05005 2.08641 A20 2.23265 -0.00001 0.00000 0.01736 0.01736 2.25000 A21 1.62825 -0.00037 0.00000 0.03400 0.03518 1.66344 A22 2.08254 0.00526 0.00000 0.04136 0.04172 2.12426 A23 2.21958 -0.00533 0.00000 -0.04323 -0.04390 2.17569 A24 1.86733 -0.00507 0.00000 -0.08993 -0.08986 1.77747 A25 1.34999 0.00192 0.00000 0.03322 0.03500 1.38499 A26 1.97334 0.00028 0.00000 0.00179 0.00220 1.97553 A27 2.14725 -0.00129 0.00000 0.00850 0.00743 2.15468 A28 2.07993 0.00222 0.00000 0.03573 0.03465 2.11459 A29 1.95947 -0.00072 0.00000 -0.01045 -0.01161 1.94786 D1 -0.01240 0.00003 0.00000 0.01435 0.01460 0.00220 D2 3.10810 -0.00044 0.00000 0.01320 0.01322 3.12131 D3 3.11281 0.00086 0.00000 0.02399 0.02420 3.13701 D4 -0.04987 0.00039 0.00000 0.02285 0.02281 -0.02706 D5 -0.01309 0.00018 0.00000 0.00690 0.00707 -0.00603 D6 3.13856 0.00006 0.00000 -0.00107 -0.00119 3.13737 D7 -3.13892 -0.00061 0.00000 -0.00241 -0.00218 -3.14110 D8 0.01274 -0.00073 0.00000 -0.01038 -0.01044 0.00230 D9 0.04098 -0.00020 0.00000 -0.02699 -0.02719 0.01378 D10 -2.94062 -0.00236 0.00000 -0.05570 -0.05597 -2.99658 D11 -3.08038 0.00026 0.00000 -0.02592 -0.02590 -3.10628 D12 0.22121 -0.00190 0.00000 -0.05463 -0.05467 0.16654 D13 -0.04383 0.00009 0.00000 0.01843 0.01845 -0.02538 D14 3.13884 0.00092 0.00000 0.10056 0.09954 -3.04480 D15 2.93486 0.00256 0.00000 0.04751 0.04763 2.98249 D16 -0.16566 0.00340 0.00000 0.12964 0.12872 -0.03694 D17 -2.54767 -0.00251 0.00000 -0.17464 -0.17456 -2.72224 D18 0.10020 -0.00215 0.00000 -0.09615 -0.09572 0.00448 D19 0.75896 -0.00455 0.00000 -0.20201 -0.20244 0.55651 D20 -2.87636 -0.00418 0.00000 -0.12352 -0.12360 -2.99996 D21 0.02024 0.00018 0.00000 0.00238 0.00247 0.02271 D22 -3.12445 0.00032 0.00000 -0.00006 0.00025 -3.12419 D23 3.12246 -0.00092 0.00000 -0.07757 -0.07887 3.04359 D24 -0.02223 -0.00078 0.00000 -0.08001 -0.08109 -0.10332 D25 1.13919 0.00297 0.00000 -0.03266 -0.03316 1.10603 D26 3.08685 -0.00176 0.00000 -0.10586 -0.10569 2.98116 D27 -0.19779 0.00019 0.00000 -0.10583 -0.10495 -0.30274 D28 -1.96070 0.00388 0.00000 0.05110 0.05023 -1.91046 D29 -0.01304 -0.00084 0.00000 -0.02210 -0.02229 -0.03533 D30 2.98551 0.00110 0.00000 -0.02207 -0.02155 2.96396 D31 0.00856 -0.00026 0.00000 -0.01517 -0.01547 -0.00691 D32 3.13970 -0.00014 0.00000 -0.00692 -0.00689 3.13280 D33 -3.12981 -0.00041 0.00000 -0.01262 -0.01315 3.14023 D34 0.00133 -0.00029 0.00000 -0.00436 -0.00457 -0.00324 D35 -1.80618 0.00189 0.00000 0.02738 0.02738 -1.77880 D36 -1.05745 0.00490 0.00000 0.00251 0.00155 -1.05590 D37 3.09579 0.00069 0.00000 -0.03223 -0.03230 3.06348 D38 1.16609 -0.00070 0.00000 -0.05341 -0.05238 1.11371 Item Value Threshold Converged? Maximum Force 0.019006 0.000450 NO RMS Force 0.003498 0.000300 NO Maximum Displacement 0.355502 0.001800 NO RMS Displacement 0.069651 0.001200 NO Predicted change in Energy=-4.033098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561979 0.380704 -0.189130 2 6 0 0.610872 -0.169993 0.203423 3 6 0 1.741614 0.653014 0.630454 4 6 0 1.556550 2.106434 0.636534 5 6 0 0.269618 2.633444 0.185839 6 6 0 -0.738780 1.818781 -0.202594 7 1 0 -1.402154 -0.234727 -0.511080 8 1 0 0.747150 -1.250296 0.234752 9 1 0 0.155618 3.718254 0.181255 10 1 0 -1.699513 2.210012 -0.530473 11 8 0 3.770661 2.394417 -0.790546 12 16 0 4.207081 1.022734 -0.934622 13 8 0 5.490295 0.457604 -0.668711 14 6 0 2.592263 2.956653 0.912916 15 1 0 2.501611 4.028292 0.776781 16 1 0 3.515471 2.665128 1.395944 17 6 0 2.960932 0.078921 0.857347 18 1 0 3.713191 0.510730 1.508246 19 1 0 3.113456 -0.986934 0.722514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353863 0.000000 3 C 2.460165 1.462284 0.000000 4 C 2.854475 2.502800 1.465167 0.000000 5 C 2.430431 2.824186 2.507301 1.461869 0.000000 6 C 1.448967 2.437547 2.864496 2.460776 1.353300 7 H 1.090093 2.137049 3.460414 3.943600 3.392186 8 H 2.133929 1.089315 2.183604 3.476232 3.913293 9 H 3.433857 3.914871 3.480354 2.183542 1.090793 10 H 2.181024 3.397191 3.951373 3.460430 2.137726 11 O 4.815445 4.189086 3.027995 2.649864 3.642494 12 S 4.869486 3.956067 2.943584 3.266229 4.399254 13 O 6.071732 4.996325 3.972232 4.460567 5.720141 14 C 4.218917 3.768980 2.471870 1.368197 2.455155 15 H 4.860398 4.639961 3.462876 2.146241 2.697519 16 H 4.935245 4.230450 2.789470 2.173986 3.464234 17 C 3.687423 2.452010 1.366674 2.476258 3.770899 18 H 4.601638 3.433706 2.162841 2.820861 4.255922 19 H 4.026208 2.683239 2.140059 3.464141 4.634930 6 7 8 9 10 6 C 0.000000 7 H 2.179937 0.000000 8 H 3.437803 2.491416 0.000000 9 H 2.134311 4.304886 5.003925 0.000000 10 H 1.087922 2.462833 4.306444 2.494567 0.000000 11 O 4.583895 5.809347 4.845285 3.970576 5.479456 12 S 5.062716 5.764037 4.301770 4.992531 6.038280 13 O 6.393078 6.928927 5.121581 6.309759 7.401580 14 C 3.692554 5.307357 4.643573 2.655673 4.589137 15 H 4.042430 5.922103 5.588866 2.440176 4.760724 16 H 4.622799 6.019048 4.933813 3.724668 5.578016 17 C 4.223559 4.583392 2.656176 4.644527 5.309174 18 H 4.945505 5.549788 3.677010 4.970457 6.028375 19 H 4.854645 4.741129 2.430365 5.583956 5.912284 11 12 13 14 15 11 O 0.000000 12 S 1.446629 0.000000 13 O 2.592919 1.427136 0.000000 14 C 2.146279 3.124272 4.140698 0.000000 15 H 2.595486 3.856282 4.875602 1.084048 0.000000 16 H 2.217914 2.933824 3.610526 1.081950 1.808174 17 C 2.955120 2.377988 2.978244 2.901783 3.976807 18 H 2.972545 2.544343 2.810705 2.755620 3.791598 19 H 3.762287 2.825046 3.109914 3.982433 5.052702 16 17 18 19 16 H 0.000000 17 C 2.699271 0.000000 18 H 2.166365 1.084446 0.000000 19 H 3.735329 1.085123 1.794451 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 -2.753459 -1.108494 -0.471192 2 6 0 -1.614048 -1.552843 0.109534 3 6 0 -0.609562 -0.630099 0.636624 4 6 0 -0.886898 0.804675 0.530688 5 6 0 -2.129368 1.214290 -0.121650 6 6 0 -3.018907 0.310611 -0.594414 7 1 0 -3.498919 -1.798252 -0.867203 8 1 0 -1.414186 -2.617579 0.223550 9 1 0 -2.311250 2.286464 -0.206455 10 1 0 -3.947507 0.614641 -1.072789 11 8 0 1.481897 1.179433 -0.596319 12 16 0 2.021631 -0.162737 -0.597508 13 8 0 3.288736 -0.619869 -0.126133 14 6 0 0.043017 1.740116 0.894241 15 1 0 -0.096543 2.794247 0.683311 16 1 0 0.906409 1.540492 1.514982 17 6 0 0.600445 -1.102722 1.061252 18 1 0 1.224846 -0.585696 1.781551 19 1 0 0.838676 -2.160239 1.012301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0130307 0.6773938 0.5824075 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 336.2641593413 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002461 -0.000117 -0.001384 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336961930373E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-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 0.001142071 -0.001007028 -0.000167456 2 6 -0.001768590 0.000340320 -0.001213095 3 6 0.001149819 0.002322114 -0.002946353 4 6 0.003634852 0.001835156 0.001935854 5 6 -0.000517504 -0.000271843 0.000286187 6 6 0.000514631 0.001081374 0.000230495 7 1 -0.000205067 -0.000022719 0.000625527 8 1 0.000167167 -0.000008932 -0.000480291 9 1 0.000011721 -0.000038682 0.000010347 10 1 0.000046059 -0.000003373 -0.000024501 11 8 0.001095235 -0.001473879 -0.000030569 12 16 0.000593477 0.000399308 -0.002558953 13 8 -0.000820502 -0.000033632 0.000207821 14 6 -0.006693979 -0.001580344 0.001970023 15 1 0.001128280 -0.000359082 -0.001334564 16 1 -0.000342891 -0.000140853 0.000357592 17 6 -0.000454111 -0.002922861 0.004657251 18 1 0.000766266 0.001191080 -0.002184694 19 1 0.000553068 0.000693877 0.000659379 ------------------------------------------------------------------- Cartesian Forces: Max 0.006693979 RMS 0.001620153 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 0.006077413 RMS 0.001226823 Search for a saddle point. Step number 12 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.52175 0.00259 0.00753 0.01178 0.01206 Eigenvalues --- 0.01491 0.01920 0.02129 0.02284 0.02383 Eigenvalues --- 0.02730 0.02899 0.03002 0.03333 0.03883 Eigenvalues --- 0.05877 0.06277 0.07168 0.07911 0.09656 Eigenvalues --- 0.10868 0.10924 0.11041 0.11128 0.12141 Eigenvalues --- 0.12794 0.14501 0.15454 0.15797 0.16483 Eigenvalues --- 0.18400 0.23632 0.24256 0.24670 0.24964 Eigenvalues --- 0.25674 0.26361 0.26538 0.27647 0.28120 Eigenvalues --- 0.31627 0.36281 0.38201 0.45761 0.48368 Eigenvalues --- 0.51313 0.52647 0.53265 0.56253 0.69587 Eigenvalues --- 1.09184 Eigenvectors required to have negative eigenvalues: R14 A19 A21 R13 R7 1 0.57292 0.50608 0.26592 -0.23207 -0.20706 A24 D25 D28 A11 D26 1 -0.18392 0.18179 0.16197 0.13832 0.12236 RFO step: Lambda0=2.984500584D-05 Lambda=-1.69650192D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04811731 RMS(Int)= 0.00195300 Iteration 2 RMS(Cart)= 0.00244911 RMS(Int)= 0.00047177 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00047175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55843 -0.00085 0.00000 -0.00342 -0.00340 2.55503 R2 2.73815 0.00084 0.00000 0.00348 0.00344 2.74159 R3 2.05998 -0.00001 0.00000 0.00033 0.00033 2.06031 R4 2.76332 0.00096 0.00000 0.00067 0.00074 2.76405 R5 2.05851 0.00002 0.00000 0.00071 0.00071 2.05922 R6 2.76876 -0.00125 0.00000 -0.00676 -0.00673 2.76203 R7 2.58264 0.00173 0.00000 0.01673 0.01673 2.59937 R8 2.76253 -0.00040 0.00000 0.00244 0.00243 2.76496 R9 2.58552 -0.00608 0.00000 -0.03072 -0.03072 2.55479 R10 2.55737 -0.00078 0.00000 -0.00288 -0.00294 2.55443 R11 2.06130 -0.00004 0.00000 -0.00074 -0.00074 2.06056 R12 2.05587 -0.00003 0.00000 -0.00009 -0.00009 2.05579 R13 2.73373 -0.00018 0.00000 0.00067 0.00067 2.73440 R14 4.05588 0.00266 0.00000 0.01252 0.01252 4.06840 R15 2.69690 -0.00069 0.00000 0.00040 0.00040 2.69730 R16 2.04855 -0.00028 0.00000 -0.00190 -0.00190 2.04666 R17 2.04459 -0.00009 0.00000 -0.00168 -0.00168 2.04291 R18 2.04931 -0.00031 0.00000 0.00190 0.00190 2.05120 R19 2.05058 -0.00069 0.00000 -0.00677 -0.00677 2.04381 A1 2.10843 0.00014 0.00000 0.00257 0.00248 2.11090 A2 2.12196 -0.00008 0.00000 -0.00115 -0.00123 2.12073 A3 2.05278 -0.00006 0.00000 -0.00128 -0.00137 2.05141 A4 2.12425 -0.00014 0.00000 0.00016 0.00025 2.12449 A5 2.11778 0.00006 0.00000 0.00183 0.00176 2.11954 A6 2.04096 0.00008 0.00000 -0.00218 -0.00223 2.03872 A7 2.05088 -0.00057 0.00000 -0.00548 -0.00597 2.04491 A8 2.09666 0.00163 0.00000 0.02409 0.02353 2.12018 A9 2.12786 -0.00096 0.00000 -0.01126 -0.01194 2.11592 A10 2.05729 0.00109 0.00000 0.00906 0.00900 2.06629 A11 2.11959 -0.00245 0.00000 0.02083 0.02081 2.14040 A12 2.09978 0.00137 0.00000 -0.02770 -0.02782 2.07196 A13 2.12639 -0.00048 0.00000 -0.00654 -0.00662 2.11977 A14 2.03961 0.00023 0.00000 0.00392 0.00395 2.04356 A15 2.11718 0.00025 0.00000 0.00265 0.00268 2.11986 A16 2.09887 -0.00003 0.00000 -0.00065 -0.00075 2.09812 A17 2.05722 0.00002 0.00000 -0.00084 -0.00079 2.05642 A18 2.12710 0.00001 0.00000 0.00149 0.00154 2.12864 A19 2.08641 0.00460 0.00000 0.02609 0.02609 2.11250 A20 2.25000 0.00067 0.00000 0.00356 0.00356 2.25356 A21 1.66344 -0.00143 0.00000 -0.03198 -0.03252 1.63092 A22 2.12426 0.00179 0.00000 -0.00584 -0.00768 2.11658 A23 2.17569 -0.00153 0.00000 -0.01549 -0.01563 2.16006 A24 1.77747 -0.00139 0.00000 -0.07930 -0.08018 1.69729 A25 1.38499 0.00164 0.00000 0.06837 0.06857 1.45357 A26 1.97553 -0.00015 0.00000 0.02740 0.02821 2.00375 A27 2.15468 -0.00032 0.00000 -0.01714 -0.01719 2.13749 A28 2.11459 0.00131 0.00000 0.01681 0.01676 2.13134 A29 1.94786 -0.00031 0.00000 0.00778 0.00773 1.95558 D1 0.00220 0.00006 0.00000 0.00418 0.00405 0.00624 D2 3.12131 -0.00011 0.00000 -0.00573 -0.00607 3.11524 D3 3.13701 0.00040 0.00000 0.02896 0.02901 -3.11716 D4 -0.02706 0.00024 0.00000 0.01905 0.01889 -0.00816 D5 -0.00603 0.00007 0.00000 -0.01813 -0.01800 -0.02402 D6 3.13737 0.00006 0.00000 -0.02000 -0.01988 3.11749 D7 -3.14110 -0.00027 0.00000 -0.04196 -0.04200 3.10009 D8 0.00230 -0.00027 0.00000 -0.04382 -0.04388 -0.04159 D9 0.01378 -0.00019 0.00000 0.02588 0.02573 0.03952 D10 -2.99658 -0.00092 0.00000 -0.03484 -0.03555 -3.03213 D11 -3.10628 -0.00003 0.00000 0.03533 0.03535 -3.07092 D12 0.16654 -0.00076 0.00000 -0.02539 -0.02592 0.14062 D13 -0.02538 0.00018 0.00000 -0.04174 -0.04161 -0.06698 D14 -3.04480 0.00004 0.00000 -0.06012 -0.06024 -3.10505 D15 2.98249 0.00113 0.00000 0.02298 0.02235 3.00484 D16 -0.03694 0.00099 0.00000 0.00460 0.00371 -0.03322 D17 -2.72224 -0.00186 0.00000 -0.08275 -0.08261 -2.80484 D18 0.00448 0.00011 0.00000 -0.05838 -0.05822 -0.05375 D19 0.55651 -0.00266 0.00000 -0.14682 -0.14698 0.40954 D20 -2.99996 -0.00069 0.00000 -0.12246 -0.12260 -3.12255 D21 0.02271 -0.00007 0.00000 0.02976 0.02965 0.05237 D22 -3.12419 -0.00003 0.00000 0.03705 0.03713 -3.08706 D23 3.04359 -0.00021 0.00000 0.05143 0.05098 3.09457 D24 -0.10332 -0.00017 0.00000 0.05872 0.05846 -0.04486 D25 1.10603 0.00142 0.00000 0.00355 0.00315 1.10918 D26 2.98116 -0.00071 0.00000 -0.11584 -0.11570 2.86545 D27 -0.30274 0.00037 0.00000 -0.05795 -0.05801 -0.36074 D28 -1.91046 0.00130 0.00000 -0.01792 -0.01810 -1.92857 D29 -0.03533 -0.00083 0.00000 -0.13730 -0.13696 -0.17229 D30 2.96396 0.00026 0.00000 -0.07942 -0.07926 2.88470 D31 -0.00691 -0.00005 0.00000 0.00044 0.00054 -0.00637 D32 3.13280 -0.00004 0.00000 0.00238 0.00250 3.13530 D33 3.14023 -0.00009 0.00000 -0.00717 -0.00727 3.13297 D34 -0.00324 -0.00009 0.00000 -0.00523 -0.00530 -0.00854 D35 -1.77880 0.00090 0.00000 -0.00997 -0.00997 -1.78878 D36 -1.05590 0.00214 0.00000 0.03406 0.03565 -1.02025 D37 3.06348 0.00106 0.00000 0.07039 0.06785 3.13134 D38 1.11371 0.00079 0.00000 0.02247 0.02342 1.13712 Item Value Threshold Converged? Maximum Force 0.006077 0.000450 NO RMS Force 0.001227 0.000300 NO Maximum Displacement 0.206245 0.001800 NO RMS Displacement 0.048320 0.001200 NO Predicted change in Energy=-9.491133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560141 0.387192 -0.191536 2 6 0 0.611237 -0.173952 0.184062 3 6 0 1.756608 0.638156 0.593959 4 6 0 1.568354 2.087130 0.630383 5 6 0 0.289058 2.634054 0.177515 6 6 0 -0.724929 1.828472 -0.209887 7 1 0 -1.418812 -0.221974 -0.474883 8 1 0 0.736260 -1.255706 0.224103 9 1 0 0.190108 3.719877 0.164218 10 1 0 -1.681367 2.226013 -0.542544 11 8 0 3.760083 2.399391 -0.752120 12 16 0 4.185577 1.031935 -0.958945 13 8 0 5.462087 0.439950 -0.719356 14 6 0 2.563354 2.943755 0.952727 15 1 0 2.487223 4.001748 0.734001 16 1 0 3.447387 2.657259 1.505084 17 6 0 2.983028 0.071530 0.852618 18 1 0 3.746365 0.575783 1.436784 19 1 0 3.142476 -0.997443 0.812667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352066 0.000000 3 C 2.459128 1.462673 0.000000 4 C 2.845317 2.495549 1.461606 0.000000 5 C 2.430170 2.826435 2.512118 1.463152 0.000000 6 C 1.450786 2.439311 2.867237 2.456034 1.351744 7 H 1.090268 2.134857 3.459125 3.934048 3.391067 8 H 2.133665 1.089691 2.182801 3.468717 3.915660 9 H 3.434562 3.916585 3.483619 2.186946 1.090403 10 H 2.182113 3.397620 3.953809 3.457707 2.137185 11 O 4.798701 4.172980 2.987940 2.610076 3.601014 12 S 4.850407 3.941641 2.909719 3.238712 4.363621 13 O 6.045544 4.972303 3.936325 4.438035 5.690228 14 C 4.195422 3.757885 2.468874 1.351938 2.422661 15 H 4.817474 4.610664 3.444874 2.126222 2.648055 16 H 4.908360 4.219550 2.786693 2.149631 3.426079 17 C 3.707283 2.476413 1.375527 2.472515 3.778857 18 H 4.607926 3.458387 2.161799 2.770953 4.216065 19 H 4.078603 2.735042 2.154912 3.467806 4.661886 6 7 8 9 10 6 C 0.000000 7 H 2.180831 0.000000 8 H 3.440287 2.490285 0.000000 9 H 2.134164 4.305259 5.005826 0.000000 10 H 1.087876 2.462956 4.307556 2.496710 0.000000 11 O 4.553602 5.811142 4.843166 3.915109 5.448244 12 S 5.030768 5.763314 4.304729 4.944724 6.001687 13 O 6.361346 6.916986 5.108700 6.271554 7.365475 14 C 3.661738 5.283707 4.637310 2.618474 4.557263 15 H 3.991487 5.878634 5.564773 2.383452 4.707435 16 H 4.586527 5.990838 4.929748 3.679258 5.539212 17 C 4.238479 4.607017 2.684130 4.645937 5.323989 18 H 4.926786 5.565064 3.726349 4.914439 6.008434 19 H 4.897778 4.802550 2.490579 5.602684 5.957913 11 12 13 14 15 11 O 0.000000 12 S 1.446982 0.000000 13 O 2.595631 1.427350 0.000000 14 C 2.152905 3.152960 4.179421 0.000000 15 H 2.529087 3.817102 4.862969 1.083045 0.000000 16 H 2.293305 3.042704 3.731436 1.081061 1.823221 17 C 2.932223 2.377028 2.958474 2.904449 3.963143 18 H 2.849041 2.478003 2.758821 2.690933 3.717066 19 H 3.790578 2.888779 3.129504 3.985981 5.042565 16 17 18 19 16 H 0.000000 17 C 2.706905 0.000000 18 H 2.103948 1.085451 0.000000 19 H 3.732193 1.081538 1.797010 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 -2.743788 -1.115060 -0.461759 2 6 0 -1.602934 -1.560019 0.111429 3 6 0 -0.585904 -0.638318 0.616928 4 6 0 -0.875370 0.791286 0.523477 5 6 0 -2.110743 1.209037 -0.139961 6 6 0 -3.001715 0.305358 -0.605519 7 1 0 -3.509651 -1.804922 -0.817045 8 1 0 -1.411785 -2.624408 0.245461 9 1 0 -2.280256 2.281122 -0.244257 10 1 0 -3.925393 0.606742 -1.094867 11 8 0 1.465496 1.187025 -0.561065 12 16 0 2.008079 -0.153524 -0.608914 13 8 0 3.274315 -0.629351 -0.153323 14 6 0 0.002710 1.740322 0.918501 15 1 0 -0.112954 2.773936 0.616427 16 1 0 0.815884 1.557257 1.606925 17 6 0 0.626421 -1.091617 1.082613 18 1 0 1.262183 -0.495163 1.729338 19 1 0 0.862151 -2.145510 1.141483 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049052 0.6836055 0.5876636 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 336.7739509049 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000851 -0.000297 -0.001793 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281864804094E-02 A.U. after 15 cycles NFock= 14 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 -0.001090711 0.000167754 0.000825903 2 6 0.002293924 -0.001254052 0.000012170 3 6 0.007789976 -0.005374990 0.005763696 4 6 -0.012266617 -0.004059606 -0.002935985 5 6 -0.001782131 -0.002028070 -0.003039350 6 6 -0.000719469 -0.000287693 -0.000688258 7 1 0.000092005 0.000091228 -0.000456812 8 1 0.000293343 0.000093219 -0.000776546 9 1 -0.000188432 -0.000001495 0.000421587 10 1 -0.000111117 -0.000095002 0.000236269 11 8 0.002596149 -0.001939878 -0.000616587 12 16 0.001643544 0.001020735 -0.003095747 13 8 -0.000731936 0.000379023 -0.000354607 14 6 0.009583347 0.006569509 0.002456668 15 1 0.001492277 0.001823800 0.002921514 16 1 0.002403589 0.001098530 -0.001104283 17 6 -0.011850394 0.004123080 0.001797780 18 1 -0.000031561 -0.001014669 0.000867496 19 1 0.000584214 0.000688574 -0.002234909 ------------------------------------------------------------------- Cartesian Forces: Max 0.012266617 RMS 0.003460332 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 0.018223473 RMS 0.003106168 Search for a saddle point. Step number 13 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 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.51809 -0.01233 0.01032 0.01197 0.01507 Eigenvalues --- 0.01540 0.01859 0.02192 0.02316 0.02513 Eigenvalues --- 0.02737 0.02914 0.03004 0.03500 0.03969 Eigenvalues --- 0.05998 0.06245 0.07540 0.07801 0.09666 Eigenvalues --- 0.10914 0.10955 0.11040 0.11129 0.12107 Eigenvalues --- 0.12820 0.14602 0.15483 0.15806 0.16537 Eigenvalues --- 0.18485 0.23646 0.24318 0.24676 0.24986 Eigenvalues --- 0.25682 0.26363 0.26539 0.27650 0.28120 Eigenvalues --- 0.32118 0.36669 0.38222 0.46051 0.48577 Eigenvalues --- 0.51277 0.52639 0.53266 0.57077 0.69656 Eigenvalues --- 1.09484 Eigenvectors required to have negative eigenvalues: R14 A19 A21 R13 R7 1 -0.57629 -0.51002 -0.25613 0.23596 0.20510 A24 D25 D28 A11 A12 1 0.20162 -0.19260 -0.16143 -0.14379 0.10958 RFO step: Lambda0=3.708734330D-04 Lambda=-1.27873165D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.856 Iteration 1 RMS(Cart)= 0.14875871 RMS(Int)= 0.01064387 Iteration 2 RMS(Cart)= 0.02169439 RMS(Int)= 0.00095720 Iteration 3 RMS(Cart)= 0.00039568 RMS(Int)= 0.00093938 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00093938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55503 0.00068 0.00000 0.00394 0.00430 2.55933 R2 2.74159 -0.00011 0.00000 -0.00426 -0.00375 2.73784 R3 2.06031 0.00000 0.00000 -0.00071 -0.00071 2.05960 R4 2.76405 -0.00073 0.00000 -0.00203 -0.00217 2.76188 R5 2.05922 -0.00009 0.00000 -0.00121 -0.00121 2.05801 R6 2.76203 0.00216 0.00000 0.00269 0.00215 2.76418 R7 2.59937 -0.01156 0.00000 -0.05139 -0.05139 2.54798 R8 2.76496 0.00270 0.00000 -0.01532 -0.01564 2.74932 R9 2.55479 0.01822 0.00000 0.08911 0.08911 2.64390 R10 2.55443 0.00107 0.00000 0.00702 0.00720 2.56162 R11 2.06056 0.00001 0.00000 0.00020 0.00020 2.06077 R12 2.05579 -0.00001 0.00000 -0.00068 -0.00068 2.05511 R13 2.73440 -0.00056 0.00000 0.02070 0.02070 2.75510 R14 4.06840 0.00531 0.00000 -0.16551 -0.16551 3.90289 R15 2.69730 -0.00087 0.00000 -0.01123 -0.01123 2.68607 R16 2.04666 0.00109 0.00000 0.00355 0.00355 2.05021 R17 2.04291 0.00111 0.00000 0.00106 0.00106 2.04396 R18 2.05120 -0.00003 0.00000 -0.00745 -0.00745 2.04376 R19 2.04381 -0.00051 0.00000 -0.01038 -0.01038 2.03343 A1 2.11090 -0.00012 0.00000 -0.00369 -0.00429 2.10661 A2 2.12073 0.00016 0.00000 0.00287 0.00310 2.12384 A3 2.05141 -0.00004 0.00000 0.00055 0.00078 2.05219 A4 2.12449 0.00000 0.00000 -0.00429 -0.00555 2.11894 A5 2.11954 0.00002 0.00000 0.00425 0.00480 2.12433 A6 2.03872 -0.00003 0.00000 -0.00045 0.00012 2.03884 A7 2.04491 0.00179 0.00000 0.00323 0.00102 2.04593 A8 2.12018 -0.00265 0.00000 -0.01136 -0.01024 2.10995 A9 2.11592 0.00086 0.00000 0.00833 0.00942 2.12534 A10 2.06629 -0.00262 0.00000 -0.00568 -0.00801 2.05828 A11 2.14040 -0.00279 0.00000 -0.06441 -0.06318 2.07722 A12 2.07196 0.00542 0.00000 0.06924 0.07033 2.14229 A13 2.11977 0.00085 0.00000 0.00015 -0.00147 2.11829 A14 2.04356 -0.00039 0.00000 -0.00101 -0.00029 2.04327 A15 2.11986 -0.00046 0.00000 0.00082 0.00154 2.12139 A16 2.09812 0.00020 0.00000 0.00216 0.00140 2.09952 A17 2.05642 -0.00019 0.00000 -0.00072 -0.00036 2.05606 A18 2.12864 -0.00001 0.00000 -0.00143 -0.00107 2.12757 A19 2.11250 0.01046 0.00000 0.04537 0.04537 2.15787 A20 2.25356 0.00009 0.00000 0.01517 0.01517 2.26873 A21 1.63092 0.00557 0.00000 0.04973 0.04937 1.68029 A22 2.11658 0.00190 0.00000 0.02010 0.02045 2.13703 A23 2.16006 0.00031 0.00000 0.01532 0.01277 2.17283 A24 1.69729 -0.00384 0.00000 -0.14622 -0.14592 1.55137 A25 1.45357 -0.00071 0.00000 0.09861 0.09751 1.55107 A26 2.00375 -0.00234 0.00000 -0.03620 -0.03406 1.96969 A27 2.13749 0.00099 0.00000 0.01921 0.01783 2.15532 A28 2.13134 -0.00018 0.00000 0.00956 0.00818 2.13952 A29 1.95558 -0.00042 0.00000 0.00196 0.00053 1.95612 D1 0.00624 0.00026 0.00000 0.02299 0.02301 0.02926 D2 3.11524 -0.00011 0.00000 0.00435 0.00421 3.11946 D3 -3.11716 0.00019 0.00000 0.04124 0.04130 -3.07587 D4 -0.00816 -0.00018 0.00000 0.02260 0.02249 0.01433 D5 -0.02402 0.00053 0.00000 -0.06034 -0.06028 -0.08430 D6 3.11749 0.00021 0.00000 -0.06844 -0.06853 3.04896 D7 3.10009 0.00060 0.00000 -0.07786 -0.07781 3.02228 D8 -0.04159 0.00027 0.00000 -0.08595 -0.08606 -0.12764 D9 0.03952 -0.00129 0.00000 0.07884 0.07864 0.11816 D10 -3.03213 -0.00124 0.00000 0.07517 0.07493 -2.95719 D11 -3.07092 -0.00094 0.00000 0.09657 0.09647 -2.97445 D12 0.14062 -0.00089 0.00000 0.09290 0.09276 0.23338 D13 -0.06698 0.00171 0.00000 -0.14231 -0.14224 -0.20922 D14 -3.10505 0.00134 0.00000 -0.13690 -0.13747 3.04067 D15 3.00484 0.00150 0.00000 -0.13949 -0.13934 2.86551 D16 -0.03322 0.00114 0.00000 -0.13408 -0.13457 -0.16779 D17 -2.80484 0.00092 0.00000 0.01732 0.01713 -2.78772 D18 -0.05375 0.00208 0.00000 0.11591 0.11602 0.06227 D19 0.40954 0.00095 0.00000 0.01375 0.01363 0.42317 D20 -3.12255 0.00211 0.00000 0.11233 0.11253 -3.01002 D21 0.05237 -0.00104 0.00000 0.11138 0.11105 0.16342 D22 -3.08706 -0.00072 0.00000 0.13158 0.13139 -2.95568 D23 3.09457 -0.00117 0.00000 0.09829 0.09783 -3.09078 D24 -0.04486 -0.00084 0.00000 0.11849 0.11817 0.07330 D25 1.10918 0.00413 0.00000 0.10727 0.10760 1.21677 D26 2.86545 0.00342 0.00000 -0.03089 -0.03114 2.83431 D27 -0.36074 0.00128 0.00000 -0.04435 -0.04477 -0.40551 D28 -1.92857 0.00422 0.00000 0.11697 0.11753 -1.81104 D29 -0.17229 0.00351 0.00000 -0.02119 -0.02121 -0.19350 D30 2.88470 0.00138 0.00000 -0.03465 -0.03484 2.84986 D31 -0.00637 -0.00018 0.00000 -0.00943 -0.00960 -0.01598 D32 3.13530 0.00017 0.00000 -0.00099 -0.00100 3.13430 D33 3.13297 -0.00051 0.00000 -0.03052 -0.03085 3.10212 D34 -0.00854 -0.00017 0.00000 -0.02207 -0.02225 -0.03079 D35 -1.78878 -0.00044 0.00000 -0.17778 -0.17778 -1.96656 D36 -1.02025 0.00148 0.00000 0.15147 0.14873 -0.87152 D37 3.13134 -0.00091 0.00000 0.14371 0.14188 -3.00997 D38 1.13712 0.00124 0.00000 0.16126 0.16583 1.30295 Item Value Threshold Converged? Maximum Force 0.018223 0.000450 NO RMS Force 0.003106 0.000300 NO Maximum Displacement 0.584417 0.001800 NO RMS Displacement 0.155231 0.001200 NO Predicted change in Energy=-5.056421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586469 0.360606 -0.134474 2 6 0 0.573322 -0.194048 0.291535 3 6 0 1.733197 0.629407 0.627196 4 6 0 1.545375 2.080034 0.631028 5 6 0 0.320597 2.610148 0.051752 6 6 0 -0.701518 1.794648 -0.305685 7 1 0 -1.472718 -0.243457 -0.328217 8 1 0 0.671924 -1.267660 0.445370 9 1 0 0.270445 3.688646 -0.101680 10 1 0 -1.623363 2.182138 -0.733171 11 8 0 3.836500 2.546902 -0.546812 12 16 0 4.162699 1.213922 -1.039086 13 8 0 5.399608 0.513675 -1.028616 14 6 0 2.593633 2.898912 1.064682 15 1 0 2.635735 3.959168 0.838540 16 1 0 3.390287 2.577596 1.721950 17 6 0 2.940116 0.069198 0.845165 18 1 0 3.735719 0.558896 1.390028 19 1 0 3.118866 -0.985559 0.729346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354341 0.000000 3 C 2.456268 1.461526 0.000000 4 C 2.843798 2.496317 1.462741 0.000000 5 C 2.432671 2.825754 2.499983 1.454876 0.000000 6 C 1.448802 2.436555 2.855852 2.451001 1.355551 7 H 1.089892 2.138414 3.457253 3.927805 3.391669 8 H 2.137995 1.089050 2.181335 3.464743 3.913536 9 H 3.436747 3.914290 3.468407 2.179435 1.090510 10 H 2.179809 3.394364 3.940568 3.451430 2.139691 11 O 4.951017 4.343266 3.078792 2.618114 3.567050 12 S 4.909284 4.078794 3.003436 3.223323 4.230971 13 O 6.054423 5.053386 4.024633 4.479175 5.599888 14 C 4.241936 3.774363 2.466251 1.399093 2.505216 15 H 4.927374 4.669258 3.456379 2.182450 2.792625 16 H 4.916904 4.202784 2.782063 2.200313 3.494798 17 C 3.671705 2.444897 1.348331 2.456546 3.734677 18 H 4.587455 3.431380 2.144056 2.772643 4.202580 19 H 4.035822 2.701475 2.130405 3.447231 4.606360 6 7 8 9 10 6 C 0.000000 7 H 2.179251 0.000000 8 H 3.439209 2.499383 0.000000 9 H 2.138588 4.307131 5.002541 0.000000 10 H 1.087516 2.463777 4.307947 2.500971 0.000000 11 O 4.606260 6.001806 5.054685 3.770738 5.475206 12 S 4.953354 5.864061 4.532920 4.706657 5.874482 13 O 6.275926 6.949293 5.262773 6.103110 7.224485 14 C 3.735683 5.324459 4.629993 2.716852 4.639946 15 H 4.139040 5.991892 5.597399 2.559647 4.875247 16 H 4.633268 5.984174 4.879052 3.780670 5.596489 17 C 4.190839 4.576864 2.663029 4.596092 5.270769 18 H 4.908319 5.542920 3.689922 4.901903 5.988544 19 H 4.836959 4.769885 2.479466 5.536451 5.887444 11 12 13 14 15 11 O 0.000000 12 S 1.457935 0.000000 13 O 2.609493 1.421407 0.000000 14 C 2.065318 3.118813 4.236124 0.000000 15 H 2.314202 3.659710 4.795486 1.084923 0.000000 16 H 2.312429 3.174830 3.982807 1.081619 1.805132 17 C 2.979953 2.521012 3.123734 2.859286 3.901866 18 H 2.777350 2.551854 2.936053 2.624097 3.616069 19 H 3.823853 3.009094 3.246523 3.934136 4.969473 16 17 18 19 16 H 0.000000 17 C 2.695082 0.000000 18 H 2.074764 1.081510 0.000000 19 H 3.708774 1.076047 1.789510 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 -2.820710 -1.016923 -0.463175 2 6 0 -1.741954 -1.518403 0.184161 3 6 0 -0.661322 -0.650961 0.648745 4 6 0 -0.861006 0.792611 0.522897 5 6 0 -1.978313 1.258214 -0.284261 6 6 0 -2.919561 0.400121 -0.748208 7 1 0 -3.657007 -1.650540 -0.758136 8 1 0 -1.659886 -2.577347 0.424848 9 1 0 -2.012710 2.323059 -0.516933 10 1 0 -3.761813 0.739641 -1.346564 11 8 0 1.588604 1.228342 -0.292005 12 16 0 2.004293 -0.127052 -0.632131 13 8 0 3.229106 -0.799450 -0.371151 14 6 0 0.093408 1.659613 1.065910 15 1 0 0.162173 2.703392 0.778066 16 1 0 0.773618 1.398604 1.865339 17 6 0 0.498317 -1.170659 1.099464 18 1 0 1.188329 -0.629971 1.732871 19 1 0 0.703776 -2.226831 1.086656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9252238 0.6780616 0.5882493 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 335.8100268922 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999625 -0.018266 0.004298 0.019959 Ang= -3.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.510887497512E-03 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 1.0000 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 0.000831553 -0.001826687 0.003275677 2 6 -0.005054128 -0.000521547 -0.002283413 3 6 -0.013834850 0.006317058 0.000732677 4 6 0.027401053 0.018243685 0.013517098 5 6 0.001991151 0.000680142 -0.002534616 6 6 0.001458874 0.002432550 -0.000764282 7 1 0.000633630 -0.000194378 -0.001514272 8 1 0.000030148 -0.000085572 -0.001294361 9 1 -0.000775435 0.000060529 0.001915444 10 1 -0.000070924 0.000189043 0.000549280 11 8 0.004506249 -0.011744800 -0.005996382 12 16 -0.002585467 0.009797864 0.005233208 13 8 -0.000611458 -0.000333599 0.000439567 14 6 -0.026819266 -0.011543626 -0.014433555 15 1 -0.004334114 -0.000389418 0.002989124 16 1 -0.000695639 -0.002861416 -0.002523775 17 6 0.015218470 -0.005272979 0.003108639 18 1 0.001946391 -0.000063296 -0.000500752 19 1 0.000763761 -0.002883555 0.000084696 ------------------------------------------------------------------- Cartesian Forces: Max 0.027401053 RMS 0.007589520 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 0.037305251 RMS 0.005103170 Search for a saddle point. Step number 14 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.51914 0.00052 0.01032 0.01201 0.01515 Eigenvalues --- 0.01703 0.01947 0.02193 0.02324 0.02490 Eigenvalues --- 0.02740 0.02914 0.03003 0.03457 0.03952 Eigenvalues --- 0.06040 0.06359 0.07771 0.07846 0.09669 Eigenvalues --- 0.10910 0.10942 0.11030 0.11126 0.12122 Eigenvalues --- 0.12809 0.14516 0.15445 0.15746 0.16495 Eigenvalues --- 0.18505 0.23665 0.24318 0.24692 0.25071 Eigenvalues --- 0.25678 0.26357 0.26539 0.27640 0.28119 Eigenvalues --- 0.32642 0.37337 0.38499 0.46547 0.48775 Eigenvalues --- 0.51198 0.52533 0.53210 0.59278 0.69700 Eigenvalues --- 1.09441 Eigenvectors required to have negative eigenvalues: R14 A19 A21 R13 R7 1 -0.58018 -0.50794 -0.25343 0.23667 0.20349 A24 D25 D28 A11 A12 1 0.20128 -0.19235 -0.16032 -0.14416 0.11062 RFO step: Lambda0=2.779666352D-05 Lambda=-7.06617855D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07498116 RMS(Int)= 0.00252694 Iteration 2 RMS(Cart)= 0.00399817 RMS(Int)= 0.00037029 Iteration 3 RMS(Cart)= 0.00001679 RMS(Int)= 0.00037016 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55933 -0.00171 0.00000 -0.00272 -0.00271 2.55662 R2 2.73784 0.00154 0.00000 0.00240 0.00242 2.74026 R3 2.05960 -0.00014 0.00000 -0.00017 -0.00017 2.05943 R4 2.76188 0.00418 0.00000 0.00298 0.00297 2.76485 R5 2.05801 -0.00010 0.00000 0.00026 0.00026 2.05826 R6 2.76418 0.00317 0.00000 0.00665 0.00663 2.77081 R7 2.54798 0.01990 0.00000 0.04202 0.04202 2.59000 R8 2.74932 -0.00160 0.00000 0.01107 0.01106 2.76038 R9 2.64390 -0.03731 0.00000 -0.07286 -0.07286 2.57104 R10 2.56162 -0.00201 0.00000 -0.00482 -0.00481 2.55681 R11 2.06077 -0.00017 0.00000 0.00053 0.00053 2.06129 R12 2.05511 -0.00009 0.00000 0.00050 0.00050 2.05561 R13 2.75510 -0.01128 0.00000 -0.02850 -0.02850 2.72660 R14 3.90289 0.00143 0.00000 0.07985 0.07985 3.98274 R15 2.68607 -0.00036 0.00000 0.00709 0.00709 2.69316 R16 2.05021 -0.00117 0.00000 -0.00041 -0.00041 2.04980 R17 2.04396 -0.00120 0.00000 0.00441 0.00441 2.04838 R18 2.04376 0.00115 0.00000 0.00495 0.00495 2.04871 R19 2.03343 0.00294 0.00000 0.01348 0.01348 2.04692 A1 2.10661 0.00053 0.00000 -0.00027 -0.00038 2.10623 A2 2.12384 -0.00038 0.00000 -0.00026 -0.00032 2.12352 A3 2.05219 -0.00012 0.00000 0.00124 0.00118 2.05337 A4 2.11894 0.00020 0.00000 0.00304 0.00290 2.12184 A5 2.12433 -0.00048 0.00000 -0.00497 -0.00499 2.11935 A6 2.03884 0.00031 0.00000 0.00277 0.00276 2.04160 A7 2.04593 -0.00257 0.00000 0.00544 0.00514 2.05106 A8 2.10995 0.00063 0.00000 -0.01086 -0.01101 2.09893 A9 2.12534 0.00186 0.00000 0.00319 0.00301 2.12835 A10 2.05828 0.00138 0.00000 -0.00746 -0.00774 2.05054 A11 2.07722 0.00532 0.00000 0.03322 0.03306 2.11028 A12 2.14229 -0.00678 0.00000 -0.02885 -0.02886 2.11343 A13 2.11829 0.00029 0.00000 0.00775 0.00761 2.12590 A14 2.04327 -0.00017 0.00000 -0.00373 -0.00373 2.03954 A15 2.12139 -0.00011 0.00000 -0.00367 -0.00366 2.11773 A16 2.09952 0.00024 0.00000 0.00011 0.00005 2.09958 A17 2.05606 0.00008 0.00000 0.00072 0.00075 2.05681 A18 2.12757 -0.00032 0.00000 -0.00082 -0.00080 2.12677 A19 2.15787 -0.00706 0.00000 -0.02886 -0.02886 2.12902 A20 2.26873 0.00089 0.00000 -0.00275 -0.00275 2.26598 A21 1.68029 -0.00325 0.00000 -0.02368 -0.02411 1.65618 A22 2.13703 -0.00074 0.00000 0.01329 0.01278 2.14980 A23 2.17283 -0.00180 0.00000 -0.00583 -0.00682 2.16601 A24 1.55137 0.00636 0.00000 0.12036 0.11989 1.67126 A25 1.55107 -0.00201 0.00000 -0.06535 -0.06570 1.48538 A26 1.96969 0.00250 0.00000 -0.00989 -0.00881 1.96088 A27 2.15532 0.00156 0.00000 0.00024 -0.00008 2.15524 A28 2.13952 -0.00027 0.00000 -0.01543 -0.01576 2.12376 A29 1.95612 -0.00106 0.00000 0.00427 0.00393 1.96005 D1 0.02926 0.00011 0.00000 0.00154 0.00138 0.03064 D2 3.11946 0.00087 0.00000 0.02174 0.02155 3.14101 D3 -3.07587 -0.00083 0.00000 -0.02217 -0.02219 -3.09806 D4 0.01433 -0.00006 0.00000 -0.00197 -0.00202 0.01231 D5 -0.08430 0.00006 0.00000 0.01892 0.01893 -0.06537 D6 3.04896 0.00024 0.00000 0.01938 0.01953 3.06849 D7 3.02228 0.00095 0.00000 0.04165 0.04155 3.06383 D8 -0.12764 0.00113 0.00000 0.04211 0.04215 -0.08549 D9 0.11816 -0.00067 0.00000 -0.03510 -0.03516 0.08299 D10 -2.95719 0.00066 0.00000 0.00209 0.00203 -2.95516 D11 -2.97445 -0.00138 0.00000 -0.05413 -0.05425 -3.02870 D12 0.23338 -0.00004 0.00000 -0.01694 -0.01706 0.21632 D13 -0.20922 0.00057 0.00000 0.05025 0.05019 -0.15903 D14 3.04067 0.00179 0.00000 0.08309 0.08358 3.12425 D15 2.86551 -0.00083 0.00000 0.01214 0.01176 2.87727 D16 -0.16779 0.00039 0.00000 0.04497 0.04516 -0.12264 D17 -2.78772 -0.00180 0.00000 0.00494 0.00491 -2.78281 D18 0.06227 -0.00094 0.00000 -0.04279 -0.04273 0.01954 D19 0.42317 -0.00023 0.00000 0.04380 0.04374 0.46691 D20 -3.01002 0.00063 0.00000 -0.00393 -0.00390 -3.01392 D21 0.16342 -0.00005 0.00000 -0.03193 -0.03205 0.13137 D22 -2.95568 -0.00092 0.00000 -0.04972 -0.04986 -3.00554 D23 -3.09078 -0.00049 0.00000 -0.06190 -0.06140 3.13100 D24 0.07330 -0.00136 0.00000 -0.07970 -0.07921 -0.00591 D25 1.21677 -0.00429 0.00000 -0.06184 -0.06192 1.15485 D26 2.83431 0.00111 0.00000 0.06844 0.06848 2.90279 D27 -0.40551 0.00069 0.00000 0.03529 0.03504 -0.37047 D28 -1.81104 -0.00359 0.00000 -0.02900 -0.02889 -1.83993 D29 -0.19350 0.00181 0.00000 0.10128 0.10152 -0.09199 D30 2.84986 0.00138 0.00000 0.06813 0.06807 2.91794 D31 -0.01598 -0.00009 0.00000 -0.00345 -0.00321 -0.01919 D32 3.13430 -0.00027 0.00000 -0.00393 -0.00384 3.13045 D33 3.10212 0.00082 0.00000 0.01515 0.01540 3.11751 D34 -0.03079 0.00063 0.00000 0.01467 0.01477 -0.01603 D35 -1.96656 0.00136 0.00000 0.04332 0.04332 -1.92324 D36 -0.87152 0.00056 0.00000 -0.03995 -0.04047 -0.91200 D37 -3.00997 0.00070 0.00000 -0.06642 -0.06794 -3.07791 D38 1.30295 -0.00167 0.00000 -0.05488 -0.05283 1.25013 Item Value Threshold Converged? Maximum Force 0.037305 0.000450 NO RMS Force 0.005103 0.000300 NO Maximum Displacement 0.232677 0.001800 NO RMS Displacement 0.073852 0.001200 NO Predicted change in Energy=-3.922393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560181 0.369203 -0.158353 2 6 0 0.604025 -0.180032 0.257967 3 6 0 1.748507 0.647905 0.639185 4 6 0 1.557067 2.101494 0.656930 5 6 0 0.311679 2.624344 0.100724 6 6 0 -0.698995 1.807776 -0.276608 7 1 0 -1.426548 -0.244405 -0.404452 8 1 0 0.721590 -1.258788 0.351718 9 1 0 0.234130 3.707555 -0.001559 10 1 0 -1.630709 2.196770 -0.681408 11 8 0 3.785657 2.474609 -0.637737 12 16 0 4.116269 1.114703 -0.988714 13 8 0 5.362058 0.427561 -0.905489 14 6 0 2.568890 2.935300 1.020308 15 1 0 2.547693 4.005642 0.845640 16 1 0 3.423253 2.631411 1.614171 17 6 0 2.976610 0.075622 0.845842 18 1 0 3.765364 0.544294 1.423382 19 1 0 3.137597 -0.987790 0.717305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352907 0.000000 3 C 2.458410 1.463095 0.000000 4 C 2.854516 2.504561 1.466248 0.000000 5 C 2.431650 2.823954 2.502143 1.460728 0.000000 6 C 1.450085 2.436188 2.859063 2.459182 1.353006 7 H 1.089802 2.136859 3.459243 3.941031 3.392101 8 H 2.133885 1.089186 2.184646 3.476014 3.912766 9 H 3.435129 3.913759 3.473521 2.182476 1.090790 10 H 2.181655 3.394944 3.944876 3.458633 2.137153 11 O 4.852717 4.239363 3.019497 2.604226 3.554753 12 S 4.807750 3.945429 2.911057 3.198658 4.235657 13 O 5.969467 4.935756 3.936029 4.440852 5.598629 14 C 4.214876 3.761270 2.459768 1.360537 2.457097 15 H 4.887799 4.652212 3.457704 2.154699 2.731784 16 H 4.911942 4.206132 2.773024 2.163278 3.460124 17 C 3.688291 2.457665 1.370567 2.480917 3.762052 18 H 4.609000 3.446289 2.166429 2.808718 4.243108 19 H 4.035067 2.698602 2.147364 3.470648 4.627471 6 7 8 9 10 6 C 0.000000 7 H 2.181083 0.000000 8 H 3.437538 2.493043 0.000000 9 H 2.134370 4.305596 5.002698 0.000000 10 H 1.087783 2.465303 4.305989 2.494452 0.000000 11 O 4.548317 5.883412 4.930090 3.812902 5.423663 12 S 4.916727 5.736841 4.353626 4.771620 5.856027 13 O 6.247948 6.840157 5.094928 6.153950 7.216585 14 C 3.692204 5.301319 4.631404 2.663023 4.591066 15 H 4.078117 5.951488 5.594000 2.481769 4.802389 16 H 4.609376 5.988799 4.901675 3.733521 5.567865 17 C 4.215486 4.588403 2.666444 4.629279 5.297088 18 H 4.941341 5.560483 3.696502 4.950383 6.023157 19 H 4.849998 4.758400 2.458492 5.567149 5.902081 11 12 13 14 15 11 O 0.000000 12 S 1.442856 0.000000 13 O 2.597526 1.425161 0.000000 14 C 2.107575 3.121718 4.218915 0.000000 15 H 2.465162 3.766007 4.877475 1.084707 0.000000 16 H 2.286266 3.091227 3.868411 1.083955 1.801598 17 C 2.934400 2.396687 2.980165 2.893861 3.953356 18 H 2.823959 2.503340 2.826075 2.703873 3.714490 19 H 3.774167 2.879024 3.095950 3.975660 5.029793 16 17 18 19 16 H 0.000000 17 C 2.705897 0.000000 18 H 2.123557 1.084131 0.000000 19 H 3.739597 1.083182 1.799977 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 -2.747831 -1.093236 -0.447535 2 6 0 -1.637857 -1.543192 0.181634 3 6 0 -0.606024 -0.625363 0.664911 4 6 0 -0.865362 0.812280 0.539165 5 6 0 -2.032557 1.221372 -0.238027 6 6 0 -2.933475 0.322908 -0.698172 7 1 0 -3.536114 -1.771947 -0.772546 8 1 0 -1.486138 -2.603989 0.376614 9 1 0 -2.143672 2.288326 -0.435726 10 1 0 -3.808341 0.627604 -1.268294 11 8 0 1.517031 1.221820 -0.429582 12 16 0 1.960956 -0.137978 -0.618569 13 8 0 3.209448 -0.744042 -0.294472 14 6 0 0.038048 1.726991 0.984378 15 1 0 -0.005647 2.779291 0.724869 16 1 0 0.803339 1.515899 1.722435 17 6 0 0.600550 -1.109362 1.098934 18 1 0 1.267658 -0.556088 1.750235 19 1 0 0.828831 -2.168051 1.080217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9419592 0.6964502 0.5986443 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 337.0275324311 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.014846 -0.004068 -0.012118 Ang= 2.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307075033919E-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 -0.000003642 -0.000051687 0.001143015 2 6 -0.000683297 0.000293866 -0.000565442 3 6 0.003780272 -0.002456410 0.002214177 4 6 -0.002128121 -0.004605347 -0.001833401 5 6 -0.000364840 0.000530342 -0.000498860 6 6 0.000223351 0.000498721 -0.000432103 7 1 0.000211299 -0.000021463 -0.000799804 8 1 0.000304798 -0.000014833 -0.000409813 9 1 -0.000321755 0.000071018 0.000996997 10 1 -0.000123385 -0.000042940 0.000300540 11 8 0.000784865 0.001779113 -0.000879518 12 16 0.002942951 -0.002340131 -0.002684141 13 8 -0.000252703 -0.000125636 -0.000012017 14 6 0.002182034 0.005375711 0.003116587 15 1 -0.001568666 -0.000376225 0.000358501 16 1 0.000603949 -0.001039059 -0.001504959 17 6 -0.005693128 0.002267538 0.000803109 18 1 -0.000162893 -0.000410700 0.000075789 19 1 0.000268909 0.000668124 0.000611342 ------------------------------------------------------------------- Cartesian Forces: Max 0.005693128 RMS 0.001751660 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 0.007085169 RMS 0.001686107 Search for a saddle point. Step number 15 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 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.50978 -0.00132 0.01055 0.01205 0.01571 Eigenvalues --- 0.01702 0.01867 0.02267 0.02341 0.02506 Eigenvalues --- 0.02742 0.02892 0.03013 0.03424 0.03978 Eigenvalues --- 0.06028 0.06357 0.07857 0.08247 0.09672 Eigenvalues --- 0.10919 0.10984 0.11108 0.11143 0.12090 Eigenvalues --- 0.12843 0.14527 0.15497 0.15768 0.16755 Eigenvalues --- 0.18601 0.23677 0.24356 0.24706 0.25167 Eigenvalues --- 0.25680 0.26371 0.26543 0.27647 0.28120 Eigenvalues --- 0.33072 0.37470 0.39550 0.46890 0.48799 Eigenvalues --- 0.51358 0.52583 0.53242 0.60588 0.69706 Eigenvalues --- 1.09400 Eigenvectors required to have negative eigenvalues: R14 A19 R13 A21 R7 1 0.59394 0.50193 -0.24748 0.24445 -0.19166 D25 A24 D28 A11 D26 1 0.17750 -0.17508 0.15984 0.14997 0.12155 RFO step: Lambda0=2.312319583D-04 Lambda=-4.40077990D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20051086 RMS(Int)= 0.02123600 Iteration 2 RMS(Cart)= 0.04192760 RMS(Int)= 0.00238337 Iteration 3 RMS(Cart)= 0.00114253 RMS(Int)= 0.00231565 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00231565 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00231565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55662 -0.00009 0.00000 0.00138 0.00266 2.55928 R2 2.74026 0.00008 0.00000 -0.00428 -0.00213 2.73813 R3 2.05943 0.00002 0.00000 0.00122 0.00122 2.06065 R4 2.76485 0.00033 0.00000 -0.00057 -0.00137 2.76348 R5 2.05826 0.00001 0.00000 0.00081 0.00081 2.05907 R6 2.77081 -0.00066 0.00000 -0.01224 -0.01437 2.75644 R7 2.59000 -0.00584 0.00000 -0.02490 -0.02490 2.56509 R8 2.76038 0.00052 0.00000 0.00024 -0.00098 2.75940 R9 2.57104 0.00507 0.00000 0.05406 0.05406 2.62510 R10 2.55681 -0.00045 0.00000 0.00072 0.00161 2.55842 R11 2.06129 0.00000 0.00000 -0.00104 -0.00104 2.06025 R12 2.05561 -0.00002 0.00000 -0.00027 -0.00027 2.05534 R13 2.72660 0.00360 0.00000 0.05754 0.05754 2.78414 R14 3.98274 0.00497 0.00000 0.01697 0.01697 3.99971 R15 2.69316 -0.00016 0.00000 0.00192 0.00192 2.69508 R16 2.04980 -0.00040 0.00000 -0.00843 -0.00843 2.04137 R17 2.04838 -0.00006 0.00000 -0.00482 -0.00482 2.04356 R18 2.04871 -0.00026 0.00000 -0.00042 -0.00042 2.04829 R19 2.04692 -0.00069 0.00000 -0.00634 -0.00634 2.04057 A1 2.10623 0.00016 0.00000 0.00860 0.00632 2.11255 A2 2.12352 -0.00004 0.00000 -0.00393 -0.00300 2.12051 A3 2.05337 -0.00013 0.00000 -0.00433 -0.00340 2.04997 A4 2.12184 0.00018 0.00000 0.00885 0.00350 2.12535 A5 2.11935 0.00005 0.00000 -0.00382 -0.00155 2.11779 A6 2.04160 -0.00023 0.00000 -0.00391 -0.00162 2.03998 A7 2.05106 -0.00036 0.00000 -0.00595 -0.01486 2.03620 A8 2.09893 0.00079 0.00000 0.01130 0.01533 2.11426 A9 2.12835 -0.00039 0.00000 -0.00902 -0.00477 2.12358 A10 2.05054 0.00039 0.00000 0.03344 0.02409 2.07463 A11 2.11028 0.00255 0.00000 0.00613 0.01087 2.12115 A12 2.11343 -0.00285 0.00000 -0.03809 -0.03348 2.07996 A13 2.12590 0.00008 0.00000 -0.00312 -0.00937 2.11653 A14 2.03954 -0.00013 0.00000 0.00167 0.00438 2.04392 A15 2.11773 0.00005 0.00000 0.00162 0.00441 2.12213 A16 2.09958 -0.00026 0.00000 -0.00247 -0.00512 2.09445 A17 2.05681 0.00008 0.00000 -0.00047 0.00083 2.05764 A18 2.12677 0.00018 0.00000 0.00301 0.00431 2.13109 A19 2.12902 0.00709 0.00000 -0.04731 -0.04731 2.08170 A20 2.26598 0.00058 0.00000 -0.02204 -0.02204 2.24394 A21 1.65618 0.00536 0.00000 0.01686 0.01733 1.67351 A22 2.14980 -0.00150 0.00000 -0.03886 -0.04111 2.10869 A23 2.16601 0.00025 0.00000 0.00124 0.00016 2.16617 A24 1.67126 -0.00271 0.00000 0.14366 0.14472 1.81598 A25 1.48538 -0.00192 0.00000 -0.13658 -0.13605 1.34933 A26 1.96088 0.00111 0.00000 0.03500 0.03809 1.99897 A27 2.15524 -0.00007 0.00000 -0.00690 -0.00753 2.14771 A28 2.12376 0.00049 0.00000 0.01206 0.01143 2.13519 A29 1.96005 -0.00053 0.00000 -0.02462 -0.02530 1.93475 D1 0.03064 -0.00028 0.00000 -0.02764 -0.02675 0.00389 D2 3.14101 -0.00038 0.00000 0.01590 0.01716 -3.12501 D3 -3.09806 -0.00022 0.00000 -0.05906 -0.05921 3.12592 D4 0.01231 -0.00031 0.00000 -0.01553 -0.01530 -0.00298 D5 -0.06537 0.00052 0.00000 0.11168 0.11106 0.04569 D6 3.06849 0.00057 0.00000 0.12280 0.12155 -3.09314 D7 3.06383 0.00046 0.00000 0.14187 0.14225 -3.07710 D8 -0.08549 0.00050 0.00000 0.15300 0.15274 0.06724 D9 0.08299 -0.00069 0.00000 -0.17420 -0.17275 -0.08976 D10 -2.95516 -0.00109 0.00000 -0.13450 -0.13365 -3.08882 D11 -3.02870 -0.00061 0.00000 -0.21587 -0.21480 3.03968 D12 0.21632 -0.00101 0.00000 -0.17617 -0.17570 0.04063 D13 -0.15903 0.00141 0.00000 0.28604 0.28606 0.12703 D14 3.12425 0.00090 0.00000 0.27740 0.27639 -2.88255 D15 2.87727 0.00189 0.00000 0.24691 0.24801 3.12527 D16 -0.12264 0.00139 0.00000 0.23827 0.23833 0.11569 D17 -2.78281 0.00040 0.00000 -0.07091 -0.07119 -2.85400 D18 0.01954 -0.00009 0.00000 -0.14802 -0.14809 -0.12855 D19 0.46691 -0.00002 0.00000 -0.02967 -0.02960 0.43731 D20 -3.01392 -0.00051 0.00000 -0.10678 -0.10650 -3.12043 D21 0.13137 -0.00120 0.00000 -0.21479 -0.21560 -0.08423 D22 -3.00554 -0.00119 0.00000 -0.25565 -0.25688 3.02077 D23 3.13100 -0.00023 0.00000 -0.20233 -0.20249 2.92851 D24 -0.00591 -0.00022 0.00000 -0.24319 -0.24376 -0.24967 D25 1.15485 0.00237 0.00000 -0.10707 -0.10638 1.04847 D26 2.90279 0.00242 0.00000 0.07058 0.06939 2.97218 D27 -0.37047 0.00107 0.00000 0.04661 0.04634 -0.32413 D28 -1.83993 0.00157 0.00000 -0.12199 -0.12079 -1.96072 D29 -0.09199 0.00162 0.00000 0.05565 0.05498 -0.03701 D30 2.91794 0.00027 0.00000 0.03168 0.03193 2.94986 D31 -0.01919 0.00029 0.00000 0.01689 0.01529 -0.00389 D32 3.13045 0.00024 0.00000 0.00532 0.00437 3.13482 D33 3.11751 0.00027 0.00000 0.05956 0.05842 -3.10725 D34 -0.01603 0.00022 0.00000 0.04800 0.04749 0.03147 D35 -1.92324 0.00017 0.00000 0.22175 0.22175 -1.70150 D36 -0.91200 -0.00053 0.00000 -0.20899 -0.20737 -1.11937 D37 -3.07791 0.00051 0.00000 -0.19704 -0.20268 3.00259 D38 1.25013 -0.00061 0.00000 -0.21474 -0.21071 1.03942 Item Value Threshold Converged? Maximum Force 0.007085 0.000450 NO RMS Force 0.001686 0.000300 NO Maximum Displacement 0.754622 0.001800 NO RMS Displacement 0.216137 0.001200 NO Predicted change in Energy=-4.226850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541983 0.399793 -0.250133 2 6 0 0.636460 -0.157687 0.116824 3 6 0 1.739740 0.647626 0.639100 4 6 0 1.552192 2.094163 0.637760 5 6 0 0.244458 2.635148 0.278062 6 6 0 -0.757773 1.828647 -0.143866 7 1 0 -1.356612 -0.203122 -0.652568 8 1 0 0.809426 -1.229531 0.024658 9 1 0 0.101166 3.709280 0.397770 10 1 0 -1.738737 2.216240 -0.409265 11 8 0 3.714831 2.317401 -0.874061 12 16 0 4.221201 0.934544 -0.917888 13 8 0 5.523987 0.453986 -0.592631 14 6 0 2.619312 2.965267 0.817066 15 1 0 2.499104 4.027327 0.660496 16 1 0 3.570248 2.679335 1.245323 17 6 0 2.935997 0.084333 0.945981 18 1 0 3.678966 0.574496 1.564520 19 1 0 3.091973 -0.984072 0.931705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354315 0.000000 3 C 2.461385 1.462371 0.000000 4 C 2.836337 2.486114 1.458645 0.000000 5 C 2.427816 2.824817 2.513257 1.460211 0.000000 6 C 1.448958 2.440772 2.871483 2.453033 1.353858 7 H 1.090450 2.136906 3.461152 3.924743 3.388993 8 H 2.134599 1.089615 2.183287 3.460424 3.913968 9 H 3.433092 3.913937 3.480932 2.184416 1.090239 10 H 2.181060 3.399097 3.957198 3.455629 2.140318 11 O 4.710305 4.072380 2.996463 2.648102 3.670400 12 S 4.839399 3.887669 2.943499 3.299753 4.487409 13 O 6.075874 4.976484 3.984368 4.469810 5.778322 14 C 4.208842 3.764954 2.485312 1.389143 2.457526 15 H 4.820421 4.612956 3.464025 2.152739 2.677284 16 H 4.933877 4.234302 2.801090 2.187261 3.463874 17 C 3.691416 2.456409 1.357389 2.459539 3.767911 18 H 4.597814 3.448008 2.149965 2.773345 4.206793 19 H 4.064168 2.715969 2.139297 3.454397 4.651273 6 7 8 9 10 6 C 0.000000 7 H 2.178411 0.000000 8 H 3.440489 2.490757 0.000000 9 H 2.137270 4.305255 5.003269 0.000000 10 H 1.087638 2.461408 4.307524 2.503141 0.000000 11 O 4.558097 5.667595 4.672238 4.075960 5.474273 12 S 5.117491 5.698832 4.148714 5.138560 6.117377 13 O 6.446052 6.912166 5.044043 6.401939 7.475716 14 C 3.690528 5.292116 4.636802 2.659026 4.588847 15 H 4.011040 5.872596 5.558224 2.433164 4.731144 16 H 4.624421 6.015355 4.938764 3.716673 5.580093 17 C 4.227804 4.589606 2.664091 4.634332 5.313648 18 H 4.916922 5.556727 3.722896 4.897839 5.995219 19 H 4.887615 4.786409 2.468402 5.590846 5.947769 11 12 13 14 15 11 O 0.000000 12 S 1.473305 0.000000 13 O 2.612387 1.426177 0.000000 14 C 2.116555 3.114475 4.090345 0.000000 15 H 2.599365 3.875851 4.846546 1.080248 0.000000 16 H 2.154922 2.854386 3.485305 1.081406 1.818365 17 C 2.984247 2.418391 3.033425 2.901153 3.977383 18 H 2.997613 2.566322 2.841114 2.719805 3.759172 19 H 3.814245 2.894346 3.210343 3.979174 5.053629 16 17 18 19 16 H 0.000000 17 C 2.688106 0.000000 18 H 2.131678 1.083907 0.000000 19 H 3.707782 1.079825 1.781615 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 -2.707533 -1.133943 -0.508352 2 6 0 -1.546696 -1.556150 0.046958 3 6 0 -0.597524 -0.621965 0.651026 4 6 0 -0.905958 0.798060 0.524364 5 6 0 -2.193986 1.192147 -0.039456 6 6 0 -3.056967 0.272066 -0.531033 7 1 0 -3.405380 -1.832934 -0.970417 8 1 0 -1.271928 -2.610535 0.053102 9 1 0 -2.443406 2.253183 -0.014656 10 1 0 -4.022196 0.549834 -0.948327 11 8 0 1.415175 1.135788 -0.704753 12 16 0 2.039000 -0.193606 -0.585679 13 8 0 3.321670 -0.530088 -0.060781 14 6 0 0.048554 1.774438 0.779927 15 1 0 -0.139475 2.809693 0.535331 16 1 0 0.953314 1.604293 1.347288 17 6 0 0.589563 -1.051744 1.149645 18 1 0 1.196914 -0.459074 1.823974 19 1 0 0.836674 -2.099810 1.230372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0326989 0.6733794 0.5823143 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 336.1991403926 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.014402 -0.000607 -0.013026 Ang= 2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123253698234E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0000 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 0.001487646 -0.001373530 -0.001379956 2 6 -0.002024731 -0.001249688 -0.001228623 3 6 -0.006119599 0.005579536 -0.006304890 4 6 0.018035452 0.020126618 0.002794718 5 6 -0.001411787 -0.002389988 0.001893964 6 6 0.000322862 0.001045833 0.000965589 7 1 -0.000176742 -0.000181413 0.000927016 8 1 -0.000542523 0.000010952 0.001076169 9 1 0.000470445 0.000086702 -0.001837928 10 1 0.000148713 0.000097341 0.000023282 11 8 0.009206928 -0.020452210 -0.000829552 12 16 -0.009004009 0.017815134 -0.001608461 13 8 -0.001022970 0.000600783 0.000667158 14 6 -0.020814003 -0.016686352 0.001205876 15 1 0.001863917 0.000657751 -0.001652841 16 1 -0.000947757 0.001278396 0.001680592 17 6 0.008557476 -0.004373456 0.006678757 18 1 0.000956416 0.000612113 -0.000396975 19 1 0.001014265 -0.001204524 -0.002673895 ------------------------------------------------------------------- Cartesian Forces: Max 0.020814003 RMS 0.006829887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026511016 RMS 0.004283750 Search for a saddle point. Step number 16 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 8 9 10 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.49169 0.00495 0.00718 0.01213 0.01505 Eigenvalues --- 0.01605 0.01842 0.02165 0.02318 0.02534 Eigenvalues --- 0.02745 0.02902 0.03017 0.03224 0.04021 Eigenvalues --- 0.06024 0.06362 0.07861 0.08421 0.09665 Eigenvalues --- 0.10920 0.10996 0.11116 0.11171 0.11977 Eigenvalues --- 0.12873 0.14630 0.15532 0.15792 0.16926 Eigenvalues --- 0.18544 0.23667 0.24341 0.24708 0.25207 Eigenvalues --- 0.25686 0.26388 0.26542 0.27649 0.28120 Eigenvalues --- 0.33074 0.37422 0.40460 0.47074 0.49074 Eigenvalues --- 0.51508 0.52665 0.53266 0.62294 0.69785 Eigenvalues --- 1.09924 Eigenvectors required to have negative eigenvalues: R14 A19 A21 R13 R7 1 0.58921 0.50153 0.24595 -0.23663 -0.19765 D25 D28 A24 A11 D26 1 0.18592 0.16691 -0.16616 0.15543 0.12950 RFO step: Lambda0=4.718735094D-06 Lambda=-4.75791076D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06848302 RMS(Int)= 0.00237379 Iteration 2 RMS(Cart)= 0.00414313 RMS(Int)= 0.00022229 Iteration 3 RMS(Cart)= 0.00001479 RMS(Int)= 0.00022218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55928 -0.00127 0.00000 -0.00131 -0.00123 2.55805 R2 2.73813 0.00145 0.00000 -0.00005 0.00011 2.73825 R3 2.06065 -0.00011 0.00000 -0.00058 -0.00058 2.06007 R4 2.76348 0.00167 0.00000 0.00183 0.00175 2.76523 R5 2.05907 -0.00019 0.00000 -0.00065 -0.00065 2.05843 R6 2.75644 0.00119 0.00000 0.01227 0.01210 2.76854 R7 2.56509 0.01215 0.00000 0.02020 0.02020 2.58530 R8 2.75940 -0.00063 0.00000 0.00104 0.00096 2.76036 R9 2.62510 -0.02651 0.00000 -0.04758 -0.04758 2.57752 R10 2.55842 -0.00029 0.00000 -0.00063 -0.00054 2.55788 R11 2.06025 -0.00018 0.00000 0.00033 0.00033 2.06059 R12 2.05534 -0.00011 0.00000 0.00003 0.00003 2.05537 R13 2.78414 -0.02070 0.00000 -0.05727 -0.05727 2.72688 R14 3.99971 0.00161 0.00000 -0.00050 -0.00050 3.99921 R15 2.69508 -0.00098 0.00000 0.00111 0.00111 2.69619 R16 2.04137 0.00068 0.00000 0.00672 0.00672 2.04809 R17 2.04356 -0.00051 0.00000 0.00277 0.00277 2.04633 R18 2.04829 0.00071 0.00000 0.00048 0.00048 2.04877 R19 2.04057 0.00137 0.00000 0.00589 0.00589 2.04646 A1 2.11255 0.00000 0.00000 -0.00226 -0.00241 2.11013 A2 2.12051 -0.00015 0.00000 0.00039 0.00044 2.12095 A3 2.04997 0.00016 0.00000 0.00206 0.00211 2.05208 A4 2.12535 -0.00065 0.00000 0.00022 -0.00019 2.12515 A5 2.11779 0.00021 0.00000 -0.00048 -0.00032 2.11747 A6 2.03998 0.00044 0.00000 0.00042 0.00058 2.04056 A7 2.03620 0.00045 0.00000 0.00985 0.00921 2.04541 A8 2.11426 0.00016 0.00000 -0.01803 -0.01772 2.09654 A9 2.12358 -0.00057 0.00000 0.00814 0.00848 2.13207 A10 2.07463 -0.00019 0.00000 -0.01114 -0.01179 2.06284 A11 2.12115 -0.00736 0.00000 -0.01439 -0.01405 2.10709 A12 2.07996 0.00749 0.00000 0.02535 0.02568 2.10564 A13 2.11653 -0.00022 0.00000 0.00823 0.00785 2.12438 A14 2.04392 0.00025 0.00000 -0.00390 -0.00372 2.04020 A15 2.12213 -0.00001 0.00000 -0.00413 -0.00394 2.11819 A16 2.09445 0.00070 0.00000 0.00305 0.00291 2.09737 A17 2.05764 -0.00020 0.00000 0.00021 0.00028 2.05792 A18 2.13109 -0.00050 0.00000 -0.00327 -0.00320 2.12788 A19 2.08170 -0.00111 0.00000 0.02767 0.02767 2.10937 A20 2.24394 -0.00111 0.00000 0.01139 0.01139 2.25533 A21 1.67351 -0.00793 0.00000 -0.00108 -0.00095 1.67256 A22 2.10869 0.00409 0.00000 0.02359 0.02335 2.13205 A23 2.16617 -0.00258 0.00000 0.00229 0.00201 2.16818 A24 1.81598 0.00185 0.00000 -0.06110 -0.06086 1.75512 A25 1.34933 0.00394 0.00000 0.05758 0.05760 1.40693 A26 1.99897 -0.00123 0.00000 -0.02585 -0.02532 1.97364 A27 2.14771 0.00048 0.00000 0.00402 0.00393 2.15164 A28 2.13519 0.00033 0.00000 -0.00873 -0.00882 2.12637 A29 1.93475 0.00021 0.00000 0.01404 0.01394 1.94869 D1 0.00389 0.00018 0.00000 -0.00423 -0.00409 -0.00020 D2 -3.12501 -0.00044 0.00000 -0.01971 -0.01949 3.13868 D3 3.12592 0.00056 0.00000 0.00757 0.00755 3.13347 D4 -0.00298 -0.00006 0.00000 -0.00790 -0.00785 -0.01084 D5 0.04569 -0.00016 0.00000 -0.02222 -0.02232 0.02337 D6 -3.09314 -0.00033 0.00000 -0.01933 -0.01951 -3.11266 D7 -3.07710 -0.00052 0.00000 -0.03355 -0.03349 -3.11060 D8 0.06724 -0.00069 0.00000 -0.03066 -0.03069 0.03655 D9 -0.08976 0.00035 0.00000 0.05310 0.05334 -0.03642 D10 -3.08882 0.00012 0.00000 0.05263 0.05279 -3.03603 D11 3.03968 0.00094 0.00000 0.06791 0.06809 3.10777 D12 0.04063 0.00071 0.00000 0.06744 0.06754 0.10816 D13 0.12703 -0.00083 0.00000 -0.07711 -0.07701 0.05002 D14 -2.88255 -0.00085 0.00000 -0.07748 -0.07754 -2.96009 D15 3.12527 -0.00054 0.00000 -0.07893 -0.07874 3.04653 D16 0.11569 -0.00056 0.00000 -0.07930 -0.07927 0.03642 D17 -2.85400 -0.00063 0.00000 0.02123 0.02121 -2.83279 D18 -0.12855 0.00253 0.00000 0.05274 0.05275 -0.07580 D19 0.43731 -0.00096 0.00000 0.02074 0.02073 0.45803 D20 -3.12043 0.00220 0.00000 0.05225 0.05226 -3.06816 D21 -0.08423 0.00092 0.00000 0.05487 0.05476 -0.02948 D22 3.02077 0.00143 0.00000 0.06092 0.06075 3.08152 D23 2.92851 -0.00020 0.00000 0.05225 0.05224 2.98075 D24 -0.24967 0.00032 0.00000 0.05831 0.05822 -0.19145 D25 1.04847 -0.00089 0.00000 0.01695 0.01714 1.06560 D26 2.97218 -0.00264 0.00000 -0.04994 -0.05009 2.92209 D27 -0.32413 -0.00042 0.00000 -0.05183 -0.05184 -0.37597 D28 -1.96072 -0.00034 0.00000 0.01928 0.01945 -1.94127 D29 -0.03701 -0.00209 0.00000 -0.04761 -0.04778 -0.08479 D30 2.94986 0.00014 0.00000 -0.04949 -0.04952 2.90034 D31 -0.00389 -0.00037 0.00000 -0.00352 -0.00377 -0.00766 D32 3.13482 -0.00019 0.00000 -0.00653 -0.00668 3.12814 D33 -3.10725 -0.00091 0.00000 -0.00987 -0.01004 -3.11729 D34 0.03147 -0.00073 0.00000 -0.01288 -0.01295 0.01851 D35 -1.70150 0.00178 0.00000 -0.07694 -0.07694 -1.77843 D36 -1.11937 0.00376 0.00000 0.08077 0.08081 -1.03856 D37 3.00259 0.00177 0.00000 0.07372 0.07290 3.07549 D38 1.03942 0.00261 0.00000 0.08183 0.08262 1.12204 Item Value Threshold Converged? Maximum Force 0.026511 0.000450 NO RMS Force 0.004284 0.000300 NO Maximum Displacement 0.266002 0.001800 NO RMS Displacement 0.068742 0.001200 NO Predicted change in Energy=-2.651476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536901 0.388309 -0.231819 2 6 0 0.638921 -0.157900 0.157416 3 6 0 1.747742 0.665110 0.641576 4 6 0 1.552077 2.117031 0.645121 5 6 0 0.252632 2.639249 0.229866 6 6 0 -0.743934 1.821631 -0.183072 7 1 0 -1.357793 -0.227945 -0.598943 8 1 0 0.801020 -1.234590 0.126145 9 1 0 0.110890 3.718421 0.295463 10 1 0 -1.716749 2.205950 -0.481269 11 8 0 3.745153 2.346352 -0.791325 12 16 0 4.166660 0.973778 -0.934933 13 8 0 5.443087 0.390420 -0.677870 14 6 0 2.598271 2.960681 0.877789 15 1 0 2.532246 4.026405 0.692034 16 1 0 3.510461 2.674061 1.386085 17 6 0 2.961420 0.093255 0.909176 18 1 0 3.722118 0.569212 1.517627 19 1 0 3.116632 -0.976257 0.839784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353664 0.000000 3 C 2.461510 1.463298 0.000000 4 C 2.849796 2.499405 1.465050 0.000000 5 C 2.429660 2.824626 2.510395 1.460721 0.000000 6 C 1.449018 2.438599 2.868106 2.458624 1.353573 7 H 1.090143 2.136318 3.461327 3.938776 3.391341 8 H 2.133534 1.089272 2.184219 3.473728 3.913836 9 H 3.433265 3.914554 3.481635 2.182597 1.090415 10 H 2.181304 3.397777 3.954449 3.458596 2.138205 11 O 4.741621 4.101227 2.978159 2.631643 3.650524 12 S 4.791725 3.862494 2.903760 3.261846 4.410234 13 O 5.996601 4.906972 3.933442 4.457741 5.729053 14 C 4.204477 3.752804 2.459439 1.363965 2.454617 15 H 4.848599 4.623733 3.451998 2.146774 2.708217 16 H 4.921729 4.216085 2.774410 2.166697 3.457095 17 C 3.691500 2.454022 1.368079 2.480250 3.779031 18 H 4.607877 3.447458 2.162134 2.804655 4.240368 19 H 4.044586 2.697107 2.146446 3.471910 4.652567 6 7 8 9 10 6 C 0.000000 7 H 2.179572 0.000000 8 H 3.438457 2.489891 0.000000 9 H 2.134837 4.304741 5.003725 0.000000 10 H 1.087654 2.463035 4.306440 2.496226 0.000000 11 O 4.560395 5.718748 4.725761 4.033801 5.472497 12 S 5.039651 5.663621 4.162968 5.049377 6.028147 13 O 6.369648 6.829390 4.983561 6.360448 7.389050 14 C 3.686894 5.291362 4.625514 2.664645 4.586508 15 H 4.044773 5.907496 5.567355 2.472870 4.769135 16 H 4.613975 6.005154 4.919966 3.719842 5.570446 17 C 4.232013 4.586196 2.653986 4.652310 5.318090 18 H 4.940299 5.560650 3.704422 4.944913 6.021277 19 H 4.876308 4.759242 2.436817 5.600961 5.935756 11 12 13 14 15 11 O 0.000000 12 S 1.443000 0.000000 13 O 2.592590 1.426764 0.000000 14 C 2.116290 3.113453 4.137548 0.000000 15 H 2.548348 3.825815 4.854897 1.083804 0.000000 16 H 2.214405 2.951048 3.634552 1.082870 1.807608 17 C 2.929571 2.372480 2.960692 2.890500 3.962450 18 H 2.913763 2.525142 2.795337 2.718741 3.748278 19 H 3.754369 2.838101 3.095719 3.971098 5.038845 16 17 18 19 16 H 0.000000 17 C 2.681314 0.000000 18 H 2.119550 1.084163 0.000000 19 H 3.711922 1.082942 1.792919 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 -2.690791 -1.155872 -0.478971 2 6 0 -1.538470 -1.557656 0.106803 3 6 0 -0.582685 -0.599734 0.663671 4 6 0 -0.900462 0.823260 0.520574 5 6 0 -2.169049 1.187502 -0.105302 6 6 0 -3.024504 0.250756 -0.577385 7 1 0 -3.396578 -1.872568 -0.899238 8 1 0 -1.282047 -2.613283 0.186883 9 1 0 -2.410398 2.249975 -0.148985 10 1 0 -3.975421 0.517751 -1.032866 11 8 0 1.443995 1.160329 -0.626358 12 16 0 1.997335 -0.172065 -0.598239 13 8 0 3.270542 -0.610396 -0.126578 14 6 0 0.026901 1.777893 0.819028 15 1 0 -0.103496 2.816542 0.538249 16 1 0 0.880306 1.616908 1.465860 17 6 0 0.626164 -1.031931 1.136461 18 1 0 1.250870 -0.443275 1.798755 19 1 0 0.880504 -2.083787 1.177381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111691 0.6867114 0.5907407 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 337.0219419046 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002212 -0.000877 0.000315 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.357353900506E-02 A.U. after 15 cycles NFock= 14 Conv=0.85D-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 0.000888209 -0.000749984 -0.000574412 2 6 -0.000834283 0.000212062 -0.000400076 3 6 0.000085327 0.000184071 -0.002234173 4 6 0.000038075 -0.002503060 -0.000376584 5 6 -0.001193090 -0.000796129 0.000903082 6 6 0.000598799 0.000885334 0.000676625 7 1 -0.000226412 -0.000059361 0.000561680 8 1 -0.000166622 -0.000080306 0.000400060 9 1 0.000421146 0.000166220 -0.001147915 10 1 0.000004455 0.000008461 -0.000088079 11 8 0.000122287 0.003241222 -0.000566277 12 16 0.002251126 -0.003756152 -0.002805679 13 8 -0.000261851 -0.000083869 -0.000069661 14 6 -0.001299396 0.002980069 0.004229416 15 1 0.000326543 -0.000057733 -0.000487957 16 1 0.000536609 -0.000025307 -0.000471712 17 6 -0.001799502 0.000015231 0.002727538 18 1 0.000053858 0.000100096 0.000384659 19 1 0.000454723 0.000319135 -0.000660535 ------------------------------------------------------------------- Cartesian Forces: Max 0.004229416 RMS 0.001320962 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 0.006665801 RMS 0.001289669 Search for a saddle point. Step number 17 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 8 9 10 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.46947 0.00250 0.00684 0.01155 0.01227 Eigenvalues --- 0.01669 0.01847 0.02018 0.02308 0.02565 Eigenvalues --- 0.02730 0.02905 0.03017 0.03201 0.04244 Eigenvalues --- 0.06056 0.06322 0.07879 0.08457 0.09685 Eigenvalues --- 0.10920 0.11016 0.11116 0.11175 0.12003 Eigenvalues --- 0.13021 0.14858 0.15563 0.15802 0.16965 Eigenvalues --- 0.18636 0.23663 0.24369 0.24710 0.25213 Eigenvalues --- 0.25687 0.26390 0.26546 0.27652 0.28120 Eigenvalues --- 0.32946 0.37323 0.41883 0.47483 0.49371 Eigenvalues --- 0.51691 0.52704 0.53280 0.62679 0.69870 Eigenvalues --- 1.10221 Eigenvectors required to have negative eigenvalues: R14 A19 R13 A21 A24 1 0.57452 0.51364 -0.26164 0.25083 -0.20069 R7 D25 D28 A11 A12 1 -0.19911 0.17099 0.16837 0.14206 -0.11035 RFO step: Lambda0=1.224104017D-04 Lambda=-9.22127682D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07512776 RMS(Int)= 0.00262225 Iteration 2 RMS(Cart)= 0.00488237 RMS(Int)= 0.00025887 Iteration 3 RMS(Cart)= 0.00002156 RMS(Int)= 0.00025868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55805 -0.00089 0.00000 -0.00269 -0.00258 2.55547 R2 2.73825 0.00038 0.00000 0.00119 0.00134 2.73959 R3 2.06007 0.00001 0.00000 -0.00040 -0.00040 2.05967 R4 2.76523 0.00027 0.00000 0.00006 0.00001 2.76524 R5 2.05843 0.00004 0.00000 0.00013 0.00013 2.05856 R6 2.76854 -0.00050 0.00000 -0.00740 -0.00756 2.76099 R7 2.58530 -0.00085 0.00000 0.00239 0.00239 2.58769 R8 2.76036 0.00015 0.00000 -0.00077 -0.00087 2.75950 R9 2.57752 0.00268 0.00000 0.01460 0.01460 2.59212 R10 2.55788 -0.00080 0.00000 -0.00230 -0.00224 2.55564 R11 2.06059 0.00004 0.00000 0.00060 0.00060 2.06119 R12 2.05537 0.00002 0.00000 0.00021 0.00021 2.05558 R13 2.72688 0.00452 0.00000 0.03046 0.03046 2.75734 R14 3.99921 0.00403 0.00000 -0.05314 -0.05314 3.94606 R15 2.69619 -0.00021 0.00000 -0.00395 -0.00395 2.69224 R16 2.04809 0.00001 0.00000 -0.00024 -0.00024 2.04785 R17 2.04633 0.00024 0.00000 0.00125 0.00125 2.04758 R18 2.04877 0.00030 0.00000 -0.00125 -0.00125 2.04752 R19 2.04646 -0.00021 0.00000 -0.00253 -0.00253 2.04393 A1 2.11013 -0.00021 0.00000 -0.00254 -0.00271 2.10742 A2 2.12095 0.00011 0.00000 0.00237 0.00241 2.12336 A3 2.05208 0.00011 0.00000 0.00027 0.00031 2.05238 A4 2.12515 -0.00011 0.00000 -0.00120 -0.00158 2.12357 A5 2.11747 0.00003 0.00000 0.00217 0.00231 2.11978 A6 2.04056 0.00008 0.00000 -0.00101 -0.00088 2.03968 A7 2.04541 0.00048 0.00000 0.00663 0.00594 2.05135 A8 2.09654 0.00067 0.00000 0.00693 0.00719 2.10373 A9 2.13207 -0.00101 0.00000 -0.01095 -0.01071 2.12135 A10 2.06284 -0.00060 0.00000 -0.00319 -0.00392 2.05892 A11 2.10709 0.00175 0.00000 0.01296 0.01327 2.12036 A12 2.10564 -0.00110 0.00000 -0.00762 -0.00736 2.09828 A13 2.12438 0.00026 0.00000 0.00187 0.00138 2.12576 A14 2.04020 -0.00015 0.00000 -0.00071 -0.00053 2.03967 A15 2.11819 -0.00009 0.00000 -0.00069 -0.00051 2.11768 A16 2.09737 0.00017 0.00000 0.00175 0.00156 2.09892 A17 2.05792 -0.00009 0.00000 -0.00157 -0.00148 2.05644 A18 2.12788 -0.00008 0.00000 -0.00019 -0.00009 2.12779 A19 2.10937 0.00667 0.00000 0.02754 0.02754 2.13691 A20 2.25533 0.00050 0.00000 0.00628 0.00628 2.26161 A21 1.67256 0.00227 0.00000 -0.01328 -0.01334 1.65922 A22 2.13205 0.00013 0.00000 0.00585 0.00517 2.13722 A23 2.16818 -0.00004 0.00000 -0.00411 -0.00424 2.16394 A24 1.75512 -0.00300 0.00000 -0.06361 -0.06371 1.69141 A25 1.40693 0.00048 0.00000 0.06003 0.06014 1.46707 A26 1.97364 -0.00010 0.00000 0.00079 0.00143 1.97507 A27 2.15164 -0.00028 0.00000 0.00160 0.00139 2.15302 A28 2.12637 0.00052 0.00000 0.00210 0.00188 2.12825 A29 1.94869 -0.00009 0.00000 0.00866 0.00843 1.95712 D1 -0.00020 -0.00010 0.00000 0.00693 0.00701 0.00682 D2 3.13868 -0.00068 0.00000 -0.00962 -0.00961 3.12907 D3 3.13347 0.00040 0.00000 0.02192 0.02198 -3.12773 D4 -0.01084 -0.00017 0.00000 0.00536 0.00536 -0.00547 D5 0.02337 0.00008 0.00000 -0.02907 -0.02903 -0.00565 D6 -3.11266 0.00002 0.00000 -0.02626 -0.02630 -3.13896 D7 -3.11060 -0.00040 0.00000 -0.04349 -0.04341 3.12917 D8 0.03655 -0.00047 0.00000 -0.04068 -0.04068 -0.00413 D9 -0.03642 -0.00008 0.00000 0.04738 0.04747 0.01105 D10 -3.03603 -0.00111 0.00000 0.02829 0.02817 -3.00786 D11 3.10777 0.00047 0.00000 0.06324 0.06336 -3.11206 D12 0.10816 -0.00055 0.00000 0.04415 0.04406 0.15222 D13 0.05002 0.00025 0.00000 -0.07913 -0.07915 -0.02912 D14 -2.96009 -0.00007 0.00000 -0.09697 -0.09710 -3.05718 D15 3.04653 0.00145 0.00000 -0.05803 -0.05806 2.98847 D16 0.03642 0.00112 0.00000 -0.07586 -0.07601 -0.03959 D17 -2.83279 0.00081 0.00000 0.02378 0.02372 -2.80907 D18 -0.07580 0.00130 0.00000 0.06613 0.06612 -0.00968 D19 0.45803 -0.00040 0.00000 0.00215 0.00216 0.46019 D20 -3.06816 0.00009 0.00000 0.04450 0.04457 -3.02359 D21 -0.02948 -0.00028 0.00000 0.06104 0.06097 0.03149 D22 3.08152 0.00034 0.00000 0.07832 0.07829 -3.12338 D23 2.98075 0.00027 0.00000 0.08048 0.08030 3.06104 D24 -0.19145 0.00089 0.00000 0.09775 0.09762 -0.09382 D25 1.06560 0.00304 0.00000 0.05119 0.05119 1.11679 D26 2.92209 0.00099 0.00000 -0.03360 -0.03363 2.88846 D27 -0.37597 0.00094 0.00000 -0.01242 -0.01239 -0.38836 D28 -1.94127 0.00266 0.00000 0.03253 0.03253 -1.90874 D29 -0.08479 0.00061 0.00000 -0.05226 -0.05228 -0.13707 D30 2.90034 0.00055 0.00000 -0.03107 -0.03105 2.86929 D31 -0.00766 0.00012 0.00000 -0.00634 -0.00641 -0.01407 D32 3.12814 0.00018 0.00000 -0.00926 -0.00926 3.11889 D33 -3.11729 -0.00053 0.00000 -0.02439 -0.02450 3.14139 D34 0.01851 -0.00046 0.00000 -0.02731 -0.02735 -0.00884 D35 -1.77843 0.00004 0.00000 -0.10037 -0.10037 -1.87881 D36 -1.03856 0.00071 0.00000 0.09205 0.09260 -0.94597 D37 3.07549 0.00065 0.00000 0.10579 0.10449 -3.10321 D38 1.12204 0.00039 0.00000 0.09035 0.09111 1.21315 Item Value Threshold Converged? Maximum Force 0.006666 0.000450 NO RMS Force 0.001290 0.000300 NO Maximum Displacement 0.297812 0.001800 NO RMS Displacement 0.076399 0.001200 NO Predicted change in Energy=-4.577993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544602 0.375892 -0.208448 2 6 0 0.622266 -0.172865 0.198977 3 6 0 1.746348 0.652760 0.641740 4 6 0 1.560743 2.101973 0.642748 5 6 0 0.284251 2.629232 0.168476 6 6 0 -0.719876 1.814850 -0.228337 7 1 0 -1.386136 -0.239625 -0.526117 8 1 0 0.762564 -1.252703 0.229472 9 1 0 0.171500 3.714092 0.160449 10 1 0 -1.678783 2.204984 -0.562301 11 8 0 3.766109 2.420511 -0.692448 12 16 0 4.133398 1.036666 -0.973708 13 8 0 5.393137 0.385793 -0.835466 14 6 0 2.589964 2.955887 0.947825 15 1 0 2.546671 4.017810 0.736166 16 1 0 3.462609 2.671290 1.523617 17 6 0 2.966046 0.086550 0.900293 18 1 0 3.730765 0.566490 1.499323 19 1 0 3.136981 -0.976415 0.796590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352298 0.000000 3 C 2.459254 1.463303 0.000000 4 C 2.852432 2.500512 1.461051 0.000000 5 C 2.430352 2.822575 2.503627 1.460262 0.000000 6 C 1.449730 2.436175 2.861773 2.458139 1.352387 7 H 1.089932 2.136327 3.460158 3.941246 3.391606 8 H 2.133724 1.089341 2.183710 3.473002 3.911767 9 H 3.434016 3.913196 3.476138 2.182093 1.090733 10 H 2.181091 3.395369 3.948498 3.457930 2.137176 11 O 4.795515 4.171809 2.997405 2.597664 3.592783 12 S 4.786015 3.894381 2.907759 3.219684 4.319350 13 O 5.970762 4.913591 3.943663 4.451700 5.669359 14 C 4.221238 3.771166 2.471794 1.371691 2.455687 15 H 4.869480 4.642592 3.460201 2.156666 2.714583 16 H 4.932205 4.232191 2.792440 2.171900 3.455450 17 C 3.692923 2.460172 1.369346 2.470454 3.767335 18 H 4.607773 3.449683 2.163516 2.792925 4.231373 19 H 4.048813 2.706774 2.147568 3.461888 4.640397 6 7 8 9 10 6 C 0.000000 7 H 2.180238 0.000000 8 H 3.437600 2.492820 0.000000 9 H 2.133735 4.304588 5.002317 0.000000 10 H 1.087768 2.462329 4.306121 2.494658 0.000000 11 O 4.550416 5.800829 4.833604 3.914333 5.450710 12 S 4.971460 5.682826 4.248691 4.914423 5.942699 13 O 6.307118 6.815085 5.026029 6.271755 7.307265 14 C 3.693286 5.309724 4.644099 2.654016 4.589829 15 H 4.056307 5.931785 5.587315 2.462748 4.777741 16 H 4.614760 6.015410 4.935867 3.711746 5.567981 17 C 4.224553 4.591571 2.664382 4.638525 5.310497 18 H 4.934715 5.561915 3.705699 4.936430 6.016491 19 H 4.870008 4.769801 2.456790 5.585660 5.929542 11 12 13 14 15 11 O 0.000000 12 S 1.459121 0.000000 13 O 2.609167 1.424671 0.000000 14 C 2.088167 3.123762 4.200392 0.000000 15 H 2.465630 3.785312 4.874828 1.083676 0.000000 16 H 2.250766 3.059180 3.809948 1.083533 1.808905 17 C 2.936716 2.403604 2.998862 2.894269 3.956971 18 H 2.870977 2.549326 2.871824 2.704588 3.727747 19 H 3.761933 2.859947 3.099912 3.973046 5.029353 16 17 18 19 16 H 0.000000 17 C 2.704809 0.000000 18 H 2.121952 1.083501 0.000000 19 H 3.733678 1.081604 1.796376 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 -2.708590 -1.136244 -0.468684 2 6 0 -1.581142 -1.555073 0.149501 3 6 0 -0.595338 -0.608975 0.673280 4 6 0 -0.877830 0.816053 0.517837 5 6 0 -2.101911 1.199401 -0.180041 6 6 0 -2.977057 0.277790 -0.642321 7 1 0 -3.448848 -1.840884 -0.847435 8 1 0 -1.373362 -2.614276 0.296407 9 1 0 -2.286232 2.267587 -0.301298 10 1 0 -3.899530 0.561608 -1.144049 11 8 0 1.475673 1.206232 -0.510095 12 16 0 1.974887 -0.161142 -0.610641 13 8 0 3.241273 -0.695053 -0.235282 14 6 0 0.033107 1.771772 0.889766 15 1 0 -0.050616 2.806802 0.579835 16 1 0 0.827027 1.604822 1.608001 17 6 0 0.607724 -1.052559 1.153885 18 1 0 1.239338 -0.466759 1.811059 19 1 0 0.864678 -2.103051 1.171415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9599467 0.6930922 0.5951158 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 336.8828307990 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.005137 0.000902 0.005838 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.350027138359E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-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 -0.000872503 0.000777981 0.000161148 2 6 0.001355723 -0.000406621 0.000098710 3 6 0.002305406 -0.000653409 0.000427466 4 6 0.001025465 0.003760753 0.002484240 5 6 0.001174542 0.000733625 -0.000184446 6 6 -0.001110456 -0.000805751 -0.000104425 7 1 0.000001768 -0.000035099 -0.000070238 8 1 0.000075821 0.000012511 -0.000160991 9 1 -0.000009590 0.000021666 -0.000099898 10 1 0.000088982 0.000007903 -0.000218751 11 8 0.003478721 -0.008555702 -0.002354931 12 16 -0.002537468 0.008161662 0.001778813 13 8 0.000217534 -0.000044124 0.000416235 14 6 -0.003018009 -0.002784272 -0.000831312 15 1 -0.000975381 -0.000088531 0.000760713 16 1 0.000356645 -0.000696771 -0.001295049 17 6 -0.001718606 0.000775112 -0.001138813 18 1 0.000066431 -0.000047225 -0.000262650 19 1 0.000094975 -0.000133707 0.000594178 ------------------------------------------------------------------- Cartesian Forces: Max 0.008555702 RMS 0.002002706 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 0.008705841 RMS 0.001213456 Search for a saddle point. Step number 18 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 9 10 12 13 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.46380 0.00156 0.00595 0.01088 0.01227 Eigenvalues --- 0.01677 0.01841 0.02033 0.02327 0.02641 Eigenvalues --- 0.02808 0.02900 0.03016 0.03171 0.04210 Eigenvalues --- 0.06107 0.06417 0.07741 0.08373 0.09693 Eigenvalues --- 0.10920 0.11021 0.11119 0.11259 0.12023 Eigenvalues --- 0.13010 0.14833 0.15568 0.15803 0.17010 Eigenvalues --- 0.18589 0.23662 0.24373 0.24719 0.25234 Eigenvalues --- 0.25712 0.26393 0.26556 0.27658 0.28120 Eigenvalues --- 0.32938 0.37368 0.42473 0.48158 0.49457 Eigenvalues --- 0.51706 0.52711 0.53284 0.63009 0.69900 Eigenvalues --- 1.10426 Eigenvectors required to have negative eigenvalues: R14 A19 R13 A21 A24 1 -0.55926 -0.51870 0.26237 -0.25391 0.20501 R7 D25 D28 A11 A12 1 0.19958 -0.17323 -0.17100 -0.13999 0.10839 RFO step: Lambda0=5.107861443D-06 Lambda=-7.74510225D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05843390 RMS(Int)= 0.00302474 Iteration 2 RMS(Cart)= 0.00526671 RMS(Int)= 0.00019360 Iteration 3 RMS(Cart)= 0.00003329 RMS(Int)= 0.00019309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55547 0.00119 0.00000 0.00004 0.00003 2.55550 R2 2.73959 -0.00007 0.00000 0.00047 0.00046 2.74005 R3 2.05967 0.00004 0.00000 0.00006 0.00006 2.05974 R4 2.76524 -0.00040 0.00000 0.00043 0.00043 2.76567 R5 2.05856 -0.00001 0.00000 0.00019 0.00019 2.05874 R6 2.76099 -0.00005 0.00000 0.00794 0.00795 2.76893 R7 2.58769 -0.00179 0.00000 0.00024 0.00024 2.58793 R8 2.75950 -0.00012 0.00000 0.00367 0.00368 2.76317 R9 2.59212 -0.00469 0.00000 -0.00675 -0.00675 2.58537 R10 2.55564 0.00110 0.00000 -0.00034 -0.00034 2.55530 R11 2.06119 0.00002 0.00000 -0.00039 -0.00039 2.06080 R12 2.05558 -0.00001 0.00000 0.00007 0.00007 2.05565 R13 2.75734 -0.00871 0.00000 -0.01409 -0.01409 2.74325 R14 3.94606 0.00089 0.00000 0.08922 0.08922 4.03529 R15 2.69224 0.00025 0.00000 0.00240 0.00240 2.69464 R16 2.04785 -0.00020 0.00000 -0.00341 -0.00341 2.04444 R17 2.04758 -0.00022 0.00000 -0.00022 -0.00022 2.04736 R18 2.04752 -0.00012 0.00000 -0.00045 -0.00045 2.04707 R19 2.04393 0.00009 0.00000 0.00028 0.00028 2.04422 A1 2.10742 0.00019 0.00000 0.00123 0.00123 2.10865 A2 2.12336 -0.00011 0.00000 -0.00055 -0.00055 2.12281 A3 2.05238 -0.00008 0.00000 -0.00067 -0.00067 2.05171 A4 2.12357 -0.00011 0.00000 0.00236 0.00235 2.12592 A5 2.11978 0.00007 0.00000 -0.00100 -0.00102 2.11876 A6 2.03968 0.00004 0.00000 -0.00154 -0.00157 2.03811 A7 2.05135 -0.00013 0.00000 -0.00386 -0.00390 2.04745 A8 2.10373 -0.00004 0.00000 -0.00505 -0.00515 2.09858 A9 2.12135 0.00016 0.00000 0.01133 0.01125 2.13261 A10 2.05892 0.00064 0.00000 0.00084 0.00088 2.05980 A11 2.12036 -0.00166 0.00000 -0.00025 -0.00029 2.12007 A12 2.09828 0.00099 0.00000 -0.00143 -0.00146 2.09682 A13 2.12576 -0.00035 0.00000 -0.00018 -0.00021 2.12555 A14 2.03967 0.00022 0.00000 -0.00082 -0.00090 2.03877 A15 2.11768 0.00013 0.00000 0.00125 0.00117 2.11885 A16 2.09892 -0.00024 0.00000 -0.00035 -0.00037 2.09856 A17 2.05644 0.00013 0.00000 -0.00025 -0.00029 2.05616 A18 2.12779 0.00012 0.00000 0.00070 0.00066 2.12845 A19 2.13691 -0.00187 0.00000 -0.02377 -0.02377 2.11314 A20 2.26161 -0.00051 0.00000 -0.00555 -0.00555 2.25605 A21 1.65922 0.00119 0.00000 -0.01900 -0.01932 1.63990 A22 2.13722 -0.00056 0.00000 0.00858 0.00853 2.14574 A23 2.16394 -0.00001 0.00000 -0.01810 -0.01866 2.14528 A24 1.69141 0.00098 0.00000 0.06395 0.06378 1.75519 A25 1.46707 -0.00203 0.00000 -0.05276 -0.05328 1.41379 A26 1.97507 0.00054 0.00000 0.01056 0.01111 1.98618 A27 2.15302 -0.00002 0.00000 -0.00230 -0.00237 2.15066 A28 2.12825 0.00024 0.00000 -0.00545 -0.00552 2.12273 A29 1.95712 -0.00027 0.00000 0.00187 0.00179 1.95892 D1 0.00682 0.00020 0.00000 0.01245 0.01249 0.01930 D2 3.12907 0.00026 0.00000 0.00062 0.00067 3.12974 D3 -3.12773 -0.00005 0.00000 0.00971 0.00972 -3.11801 D4 -0.00547 0.00001 0.00000 -0.00212 -0.00209 -0.00757 D5 -0.00565 -0.00012 0.00000 -0.01098 -0.01099 -0.01664 D6 -3.13896 -0.00028 0.00000 -0.02561 -0.02562 3.11861 D7 3.12917 0.00012 0.00000 -0.00836 -0.00833 3.12084 D8 -0.00413 -0.00004 0.00000 -0.02298 -0.02297 -0.02709 D9 0.01105 -0.00001 0.00000 -0.00933 -0.00934 0.00170 D10 -3.00786 0.00010 0.00000 -0.03204 -0.03193 -3.03979 D11 -3.11206 -0.00007 0.00000 0.00198 0.00195 -3.11010 D12 0.15222 0.00003 0.00000 -0.02073 -0.02063 0.13159 D13 -0.02912 -0.00026 0.00000 0.00457 0.00456 -0.02456 D14 -3.05718 0.00001 0.00000 0.01315 0.01313 -3.04405 D15 2.98847 -0.00038 0.00000 0.02629 0.02637 3.01484 D16 -0.03959 -0.00011 0.00000 0.03486 0.03493 -0.00465 D17 -2.80907 -0.00029 0.00000 0.01098 0.01101 -2.79807 D18 -0.00968 -0.00052 0.00000 -0.01052 -0.01048 -0.02016 D19 0.46019 -0.00016 0.00000 -0.01151 -0.01155 0.44864 D20 -3.02359 -0.00039 0.00000 -0.03302 -0.03304 -3.05663 D21 0.03149 0.00034 0.00000 -0.00346 -0.00345 0.02804 D22 -3.12338 0.00029 0.00000 0.01698 0.01696 -3.10641 D23 3.06104 -0.00011 0.00000 -0.01185 -0.01182 3.04922 D24 -0.09382 -0.00015 0.00000 0.00859 0.00859 -0.08523 D25 1.11679 -0.00146 0.00000 -0.01675 -0.01653 1.10026 D26 2.88846 0.00039 0.00000 0.04955 0.04961 2.93807 D27 -0.38836 0.00020 0.00000 0.06045 0.06021 -0.32815 D28 -1.90874 -0.00116 0.00000 -0.00813 -0.00794 -1.91668 D29 -0.13707 0.00069 0.00000 0.05816 0.05820 -0.07887 D30 2.86929 0.00050 0.00000 0.06907 0.06880 2.93810 D31 -0.01407 -0.00014 0.00000 0.00639 0.00637 -0.00770 D32 3.11889 0.00003 0.00000 0.02162 0.02162 3.14051 D33 3.14139 -0.00010 0.00000 -0.01494 -0.01496 3.12643 D34 -0.00884 0.00007 0.00000 0.00029 0.00029 -0.00855 D35 -1.87881 0.00073 0.00000 0.14433 0.14433 -1.73447 D36 -0.94597 -0.00018 0.00000 -0.13254 -0.13308 -1.07905 D37 -3.10321 -0.00003 0.00000 -0.14941 -0.14998 3.02999 D38 1.21315 -0.00034 0.00000 -0.15145 -0.15034 1.06281 Item Value Threshold Converged? Maximum Force 0.008706 0.000450 NO RMS Force 0.001213 0.000300 NO Maximum Displacement 0.308689 0.001800 NO RMS Displacement 0.058189 0.001200 NO Predicted change in Energy=-4.304854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558799 0.383155 -0.194970 2 6 0 0.618344 -0.166882 0.179922 3 6 0 1.748702 0.653631 0.616928 4 6 0 1.557291 2.106204 0.636156 5 6 0 0.269102 2.635216 0.190320 6 6 0 -0.738176 1.821979 -0.200186 7 1 0 -1.405820 -0.231660 -0.499247 8 1 0 0.759975 -1.246928 0.197821 9 1 0 0.159676 3.720195 0.180568 10 1 0 -1.697899 2.212555 -0.531395 11 8 0 3.734184 2.379105 -0.785714 12 16 0 4.199372 1.013501 -0.947120 13 8 0 5.484119 0.459333 -0.672115 14 6 0 2.588707 2.958844 0.920641 15 1 0 2.528302 4.027779 0.765153 16 1 0 3.493690 2.640741 1.424236 17 6 0 2.962357 0.074223 0.875362 18 1 0 3.728345 0.545264 1.479385 19 1 0 3.112484 -0.993082 0.783104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352314 0.000000 3 C 2.461077 1.463532 0.000000 4 C 2.852631 2.501338 1.465257 0.000000 5 C 2.430153 2.823798 2.509560 1.462209 0.000000 6 C 1.449971 2.437252 2.866579 2.459557 1.352205 7 H 1.089966 2.136049 3.461300 3.941418 3.391142 8 H 2.133219 1.089440 2.182970 3.474385 3.913063 9 H 3.434104 3.914045 3.481269 2.183084 1.090527 10 H 2.181154 3.395979 3.953220 3.459877 2.137430 11 O 4.771006 4.137990 2.981074 2.614393 3.609020 12 S 4.858319 3.935389 2.929426 3.268234 4.401222 13 O 6.062205 4.979345 3.956352 4.454631 5.716175 14 C 4.217292 3.768442 2.472217 1.368117 2.453298 15 H 4.871890 4.646033 3.466212 2.156839 2.715446 16 H 4.913369 4.206980 2.765020 2.157879 3.452615 17 C 3.693182 2.456861 1.369474 2.482011 3.779099 18 H 4.605361 3.444976 2.162073 2.803755 4.242163 19 H 4.040914 2.695769 2.144570 3.470706 4.647662 6 7 8 9 10 6 C 0.000000 7 H 2.180050 0.000000 8 H 3.438176 2.491453 0.000000 9 H 2.134090 4.304659 5.003296 0.000000 10 H 1.087804 2.461814 4.305917 2.496089 0.000000 11 O 4.544803 5.772157 4.791803 3.938188 5.440583 12 S 5.058748 5.759270 4.271988 4.991695 6.032277 13 O 6.387212 6.926659 5.097612 6.301585 7.394252 14 C 3.690104 5.305812 4.642763 2.650953 4.586976 15 H 4.057994 5.934547 5.592083 2.459011 4.778792 16 H 4.606279 5.996305 4.908285 3.718545 5.564210 17 C 4.231477 4.589562 2.656123 4.650900 5.316899 18 H 4.939713 5.556819 3.696698 4.950001 6.022227 19 H 4.870217 4.758073 2.437477 5.594382 5.928221 11 12 13 14 15 11 O 0.000000 12 S 1.451663 0.000000 13 O 2.600135 1.425939 0.000000 14 C 2.135383 3.141199 4.143408 0.000000 15 H 2.564658 3.848406 4.851433 1.081873 0.000000 16 H 2.238340 2.961287 3.621468 1.083417 1.813902 17 C 2.944040 2.394554 2.983668 2.909072 3.978839 18 H 2.914392 2.515758 2.778322 2.726965 3.752085 19 H 3.770855 2.863805 3.138761 3.988857 5.054765 16 17 18 19 16 H 0.000000 17 C 2.677796 0.000000 18 H 2.109296 1.083263 0.000000 19 H 3.709588 1.081754 1.797387 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 -2.741418 -1.119511 -0.465239 2 6 0 -1.593121 -1.554576 0.101230 3 6 0 -0.594382 -0.625532 0.631630 4 6 0 -0.886462 0.806584 0.528140 5 6 0 -2.133071 1.208107 -0.122090 6 6 0 -3.017242 0.298474 -0.590350 7 1 0 -3.493056 -1.814346 -0.839766 8 1 0 -1.381133 -2.617650 0.209912 9 1 0 -2.314728 2.279050 -0.218689 10 1 0 -3.945875 0.594139 -1.073611 11 8 0 1.443789 1.166992 -0.601059 12 16 0 2.020172 -0.165327 -0.606859 13 8 0 3.289009 -0.601783 -0.124300 14 6 0 0.033658 1.751337 0.892237 15 1 0 -0.078090 2.801901 0.659269 16 1 0 0.879107 1.533277 1.533687 17 6 0 0.608294 -1.093560 1.089866 18 1 0 1.247902 -0.531236 1.759308 19 1 0 0.843200 -2.149501 1.089953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0102077 0.6799091 0.5853091 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 336.5219272842 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005943 -0.000064 -0.001335 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.368655687492E-02 A.U. after 16 cycles NFock= 15 Conv=0.94D-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 -0.000299288 0.000033862 0.000186444 2 6 0.000259359 -0.000443336 0.000358735 3 6 0.002667723 -0.000482857 0.000782947 4 6 0.001909281 0.003089619 0.000598157 5 6 0.000859249 -0.000125485 -0.000886450 6 6 -0.000248194 0.000063566 -0.000384734 7 1 0.000019293 -0.000049561 -0.000172775 8 1 0.000065159 -0.000039270 -0.000480288 9 1 -0.000212675 0.000050865 0.000456437 10 1 -0.000105621 0.000027129 0.000307345 11 8 0.004337610 -0.005176117 -0.001364033 12 16 -0.002050182 0.004660990 -0.001918742 13 8 -0.000146680 0.000157629 0.000041780 14 6 -0.004258833 -0.004906501 0.001668287 15 1 -0.000193795 -0.000231536 -0.000372978 16 1 0.000718307 0.001412342 -0.000141147 17 6 -0.004420256 0.001988481 0.001121590 18 1 0.000335021 -0.000091092 0.000347785 19 1 0.000764521 0.000061271 -0.000148360 ------------------------------------------------------------------- Cartesian Forces: Max 0.005176117 RMS 0.001751682 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 0.005116824 RMS 0.001303616 Search for a saddle point. Step number 19 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 8 9 10 12 13 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.44584 0.00513 0.00667 0.00946 0.01230 Eigenvalues --- 0.01541 0.01755 0.02068 0.02328 0.02546 Eigenvalues --- 0.02744 0.02898 0.03015 0.03200 0.04057 Eigenvalues --- 0.06084 0.06517 0.07482 0.08596 0.09707 Eigenvalues --- 0.10921 0.11020 0.11122 0.11289 0.11870 Eigenvalues --- 0.13085 0.14873 0.15562 0.15804 0.17000 Eigenvalues --- 0.18584 0.23656 0.24345 0.24724 0.25242 Eigenvalues --- 0.25729 0.26393 0.26557 0.27660 0.28120 Eigenvalues --- 0.32779 0.37312 0.42706 0.48449 0.49572 Eigenvalues --- 0.51770 0.52725 0.53289 0.63481 0.69994 Eigenvalues --- 1.10624 Eigenvectors required to have negative eigenvalues: R14 A19 R13 A21 R7 1 0.54174 0.53917 -0.26796 0.23971 -0.20034 A24 D25 D28 A11 D19 1 -0.19445 0.17895 0.17374 0.14202 -0.12915 RFO step: Lambda0=1.792244500D-04 Lambda=-4.51215425D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02163819 RMS(Int)= 0.00051775 Iteration 2 RMS(Cart)= 0.00100525 RMS(Int)= 0.00007570 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00007570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55550 0.00048 0.00000 0.00327 0.00327 2.55877 R2 2.74005 0.00040 0.00000 -0.00198 -0.00198 2.73807 R3 2.05974 0.00006 0.00000 0.00018 0.00018 2.05992 R4 2.76567 0.00014 0.00000 -0.00217 -0.00216 2.76351 R5 2.05874 0.00004 0.00000 -0.00017 -0.00017 2.05857 R6 2.76893 -0.00147 0.00000 -0.00067 -0.00066 2.76827 R7 2.58793 -0.00352 0.00000 -0.00503 -0.00503 2.58290 R8 2.76317 -0.00033 0.00000 -0.00475 -0.00476 2.75842 R9 2.58537 -0.00418 0.00000 -0.00531 -0.00531 2.58006 R10 2.55530 0.00039 0.00000 0.00337 0.00337 2.55866 R11 2.06080 0.00007 0.00000 0.00018 0.00018 2.06098 R12 2.05565 0.00001 0.00000 -0.00008 -0.00008 2.05557 R13 2.74325 -0.00503 0.00000 -0.00600 -0.00600 2.73725 R14 4.03529 0.00384 0.00000 -0.04641 -0.04641 3.98888 R15 2.69464 -0.00019 0.00000 0.00155 0.00155 2.69619 R16 2.04444 -0.00016 0.00000 0.00322 0.00322 2.04766 R17 2.04736 0.00012 0.00000 0.00000 0.00000 2.04736 R18 2.04707 0.00039 0.00000 0.00245 0.00245 2.04952 R19 2.04422 0.00006 0.00000 0.00204 0.00204 2.04626 A1 2.10865 -0.00003 0.00000 0.00045 0.00044 2.10909 A2 2.12281 -0.00001 0.00000 -0.00127 -0.00126 2.12155 A3 2.05171 0.00004 0.00000 0.00083 0.00083 2.05254 A4 2.12592 -0.00044 0.00000 -0.00157 -0.00158 2.12434 A5 2.11876 0.00010 0.00000 -0.00107 -0.00107 2.11769 A6 2.03811 0.00033 0.00000 0.00283 0.00282 2.04093 A7 2.04745 0.00038 0.00000 0.00027 0.00026 2.04771 A8 2.09858 0.00121 0.00000 0.00378 0.00377 2.10235 A9 2.13261 -0.00155 0.00000 -0.00453 -0.00453 2.12808 A10 2.05980 0.00048 0.00000 0.00244 0.00243 2.06223 A11 2.12007 -0.00166 0.00000 -0.01288 -0.01288 2.10719 A12 2.09682 0.00120 0.00000 0.01073 0.01073 2.10755 A13 2.12555 -0.00025 0.00000 -0.00178 -0.00180 2.12375 A14 2.03877 0.00017 0.00000 0.00227 0.00226 2.04103 A15 2.11885 0.00008 0.00000 -0.00044 -0.00044 2.11841 A16 2.09856 -0.00012 0.00000 0.00017 0.00015 2.09870 A17 2.05616 0.00010 0.00000 0.00119 0.00119 2.05735 A18 2.12845 0.00002 0.00000 -0.00132 -0.00132 2.12713 A19 2.11314 0.00512 0.00000 -0.00553 -0.00553 2.10761 A20 2.25605 -0.00029 0.00000 -0.00078 -0.00078 2.25528 A21 1.63990 0.00186 0.00000 0.02834 0.02817 1.66807 A22 2.14574 -0.00047 0.00000 -0.00902 -0.00891 2.13683 A23 2.14528 0.00103 0.00000 0.02080 0.02061 2.16589 A24 1.75519 -0.00240 0.00000 -0.03001 -0.02997 1.72522 A25 1.41379 0.00078 0.00000 0.01193 0.01152 1.42532 A26 1.98618 -0.00060 0.00000 -0.01293 -0.01290 1.97328 A27 2.15066 -0.00012 0.00000 0.00017 0.00017 2.15083 A28 2.12273 0.00085 0.00000 0.00443 0.00443 2.12716 A29 1.95892 -0.00061 0.00000 -0.00433 -0.00433 1.95459 D1 0.01930 -0.00004 0.00000 0.00295 0.00295 0.02226 D2 3.12974 -0.00014 0.00000 0.01055 0.01054 3.14029 D3 -3.11801 0.00008 0.00000 0.00032 0.00033 -3.11768 D4 -0.00757 -0.00001 0.00000 0.00792 0.00792 0.00035 D5 -0.01664 0.00030 0.00000 0.00756 0.00756 -0.00908 D6 3.11861 0.00031 0.00000 0.01420 0.01421 3.13282 D7 3.12084 0.00019 0.00000 0.01008 0.01008 3.13092 D8 -0.02709 0.00020 0.00000 0.01673 0.01673 -0.01036 D9 0.00170 -0.00044 0.00000 -0.00826 -0.00826 -0.00656 D10 -3.03979 -0.00077 0.00000 -0.00271 -0.00269 -3.04248 D11 -3.11010 -0.00034 0.00000 -0.01546 -0.01547 -3.12557 D12 0.13159 -0.00068 0.00000 -0.00991 -0.00990 0.12169 D13 -0.02456 0.00064 0.00000 0.00356 0.00356 -0.02100 D14 -3.04405 0.00041 0.00000 0.00012 0.00013 -3.04392 D15 3.01484 0.00116 0.00000 -0.00158 -0.00158 3.01326 D16 -0.00465 0.00092 0.00000 -0.00503 -0.00501 -0.00966 D17 -2.79807 0.00032 0.00000 0.00857 0.00857 -2.78950 D18 -0.02016 0.00063 0.00000 0.00866 0.00866 -0.01149 D19 0.44864 -0.00015 0.00000 0.01409 0.01409 0.46273 D20 -3.05663 0.00015 0.00000 0.01418 0.01418 -3.04245 D21 0.02804 -0.00041 0.00000 0.00660 0.00660 0.03464 D22 -3.10641 -0.00047 0.00000 -0.00066 -0.00067 -3.10708 D23 3.04922 -0.00039 0.00000 0.00829 0.00832 3.05753 D24 -0.08523 -0.00045 0.00000 0.00103 0.00105 -0.08419 D25 1.10026 0.00265 0.00000 -0.00284 -0.00267 1.09759 D26 2.93807 0.00090 0.00000 -0.02205 -0.02206 2.91601 D27 -0.32815 0.00055 0.00000 -0.03482 -0.03499 -0.36314 D28 -1.91668 0.00247 0.00000 -0.00573 -0.00556 -1.92223 D29 -0.07887 0.00072 0.00000 -0.02494 -0.02495 -0.10382 D30 2.93810 0.00036 0.00000 -0.03772 -0.03788 2.90021 D31 -0.00770 -0.00006 0.00000 -0.01227 -0.01226 -0.01996 D32 3.14051 -0.00007 0.00000 -0.01920 -0.01920 3.12131 D33 3.12643 0.00000 0.00000 -0.00467 -0.00466 3.12177 D34 -0.00855 -0.00001 0.00000 -0.01160 -0.01159 -0.02015 D35 -1.73447 0.00010 0.00000 -0.05618 -0.05618 -1.79065 D36 -1.07905 0.00082 0.00000 0.05759 0.05731 -1.02174 D37 3.02999 0.00130 0.00000 0.06558 0.06565 3.09564 D38 1.06281 0.00158 0.00000 0.07436 0.07457 1.13738 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.001304 0.000300 NO Maximum Displacement 0.081517 0.001800 NO RMS Displacement 0.021498 0.001200 NO Predicted change in Energy=-1.420612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557790 0.380872 -0.195149 2 6 0 0.623016 -0.167470 0.176939 3 6 0 1.748900 0.656278 0.615573 4 6 0 1.554440 2.108147 0.630042 5 6 0 0.268610 2.635372 0.183528 6 6 0 -0.741227 1.818133 -0.198087 7 1 0 -1.402465 -0.236712 -0.500673 8 1 0 0.769345 -1.246927 0.183287 9 1 0 0.156806 3.720177 0.170942 10 1 0 -1.706844 2.206991 -0.513681 11 8 0 3.768249 2.397713 -0.746414 12 16 0 4.179476 1.022432 -0.940368 13 8 0 5.446858 0.416196 -0.691634 14 6 0 2.591656 2.948199 0.917371 15 1 0 2.541032 4.015916 0.739744 16 1 0 3.486294 2.648534 1.449927 17 6 0 2.964235 0.087101 0.874742 18 1 0 3.723964 0.560704 1.486935 19 1 0 3.129400 -0.978481 0.775828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354042 0.000000 3 C 2.460474 1.462387 0.000000 4 C 2.850602 2.500257 1.464905 0.000000 5 C 2.430864 2.825167 2.508931 1.459692 0.000000 6 C 1.448923 2.438119 2.865778 2.457640 1.353987 7 H 1.090061 2.136943 3.460425 3.939565 3.392564 8 H 2.134064 1.089348 2.183710 3.474548 3.914458 9 H 3.434476 3.915506 3.481370 2.182384 1.090624 10 H 2.180940 3.397539 3.952479 3.457434 2.138230 11 O 4.804805 4.162360 2.994224 2.622866 3.628877 12 S 4.838247 3.913138 2.909076 3.245885 4.377166 13 O 6.025242 4.936045 3.929545 4.445271 5.701307 14 C 4.212823 3.759146 2.460533 1.365307 2.456202 15 H 4.867265 4.636405 3.453992 2.150577 2.716465 16 H 4.919672 4.212925 2.771961 2.167092 3.457952 17 C 3.692645 2.456225 1.366811 2.476293 3.773309 18 H 4.603820 3.444156 2.160853 2.799228 4.235869 19 H 4.047963 2.701549 2.145670 3.468288 4.647028 6 7 8 9 10 6 C 0.000000 7 H 2.179721 0.000000 8 H 3.438295 2.491003 0.000000 9 H 2.135513 4.305736 5.004746 0.000000 10 H 1.087762 2.462621 4.306603 2.496323 0.000000 11 O 4.579515 5.808345 4.810527 3.953856 5.483355 12 S 5.039587 5.739063 4.247538 4.969377 6.019469 13 O 6.364072 6.883021 5.040892 6.296426 7.376589 14 C 3.691803 5.301652 4.632362 2.661128 4.590687 15 H 4.059926 5.930822 5.580863 2.468914 4.784113 16 H 4.612749 6.002454 4.915364 3.724206 5.569506 17 C 4.228225 4.589629 2.659940 4.645023 5.314192 18 H 4.935419 5.555784 3.700919 4.943554 6.017176 19 H 4.873532 4.766286 2.448066 5.592816 5.932902 11 12 13 14 15 11 O 0.000000 12 S 1.448490 0.000000 13 O 2.597525 1.426762 0.000000 14 C 2.110826 3.111421 4.141511 0.000000 15 H 2.516606 3.803711 4.842587 1.083574 0.000000 16 H 2.228524 2.972913 3.662434 1.083416 1.807654 17 C 2.934879 2.376190 2.953853 2.885570 3.953848 18 H 2.892129 2.512465 2.781260 2.703083 3.727749 19 H 3.758196 2.837541 3.077203 3.965857 5.029063 16 17 18 19 16 H 0.000000 17 C 2.676625 0.000000 18 H 2.101640 1.084559 0.000000 19 H 3.706349 1.082833 1.796739 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 -2.736666 -1.124994 -0.456990 2 6 0 -1.583756 -1.554416 0.108541 3 6 0 -0.589759 -0.618864 0.633219 4 6 0 -0.884828 0.811256 0.516439 5 6 0 -2.129680 1.206768 -0.135187 6 6 0 -3.017413 0.290379 -0.588442 7 1 0 -3.485697 -1.824995 -0.827372 8 1 0 -1.365021 -2.616501 0.212507 9 1 0 -2.313814 2.276507 -0.241082 10 1 0 -3.954505 0.581585 -1.057786 11 8 0 1.473185 1.188202 -0.568512 12 16 0 2.001997 -0.159797 -0.605643 13 8 0 3.261595 -0.647668 -0.146247 14 6 0 0.041463 1.746640 0.878522 15 1 0 -0.058117 2.793938 0.618936 16 1 0 0.872095 1.552071 1.546343 17 6 0 0.614397 -1.073314 1.093278 18 1 0 1.246923 -0.504196 1.765799 19 1 0 0.865397 -2.126654 1.094726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110397 0.6851121 0.5879055 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 336.8917803495 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001435 -0.000493 0.000728 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.375214055987E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000870704 -0.000600239 0.000494329 2 6 -0.001072818 0.000087854 -0.000677060 3 6 -0.001816238 0.001132606 0.000187523 4 6 0.000425552 -0.001866665 0.000565118 5 6 -0.000565314 -0.000571836 -0.001385292 6 6 0.000539844 0.000962763 0.000443332 7 1 0.000048273 -0.000010348 -0.000104730 8 1 0.000032691 0.000012345 -0.000080903 9 1 -0.000171006 -0.000048418 0.000456914 10 1 0.000057863 0.000010372 -0.000099720 11 8 0.001283170 -0.000934123 -0.000498232 12 16 0.000867664 0.000073180 -0.002164029 13 8 -0.000149184 0.000174198 -0.000196632 14 6 -0.000794067 0.002095419 0.001637126 15 1 -0.000293617 0.000020266 0.000097911 16 1 0.000255863 -0.000051371 -0.000375615 17 6 0.000162648 -0.000411626 0.001017653 18 1 0.000074238 -0.000270837 0.000375958 19 1 0.000243735 0.000196462 0.000306351 ------------------------------------------------------------------- Cartesian Forces: Max 0.002164029 RMS 0.000769907 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 0.006851555 RMS 0.001096654 Search for a saddle point. Step number 20 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 8 9 10 12 13 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39015 0.00206 0.00508 0.00756 0.01227 Eigenvalues --- 0.01404 0.01788 0.02023 0.02365 0.02409 Eigenvalues --- 0.02749 0.02843 0.03011 0.03135 0.04062 Eigenvalues --- 0.06324 0.06676 0.07119 0.08558 0.09727 Eigenvalues --- 0.10921 0.11024 0.11122 0.11291 0.11815 Eigenvalues --- 0.13155 0.15059 0.15583 0.15838 0.17057 Eigenvalues --- 0.18549 0.23630 0.24303 0.24730 0.25283 Eigenvalues --- 0.25798 0.26391 0.26569 0.27663 0.28120 Eigenvalues --- 0.32598 0.37366 0.43283 0.49008 0.50117 Eigenvalues --- 0.51895 0.52827 0.53293 0.63888 0.70142 Eigenvalues --- 1.10711 Eigenvectors required to have negative eigenvalues: A19 R14 R13 A21 R7 1 -0.53404 -0.47360 0.30076 -0.28894 0.22655 A24 D25 D28 D19 D26 1 0.20784 -0.17147 -0.16120 0.12184 -0.11015 RFO step: Lambda0=1.581966911D-04 Lambda=-2.22267956D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02025069 RMS(Int)= 0.00013653 Iteration 2 RMS(Cart)= 0.00018128 RMS(Int)= 0.00002557 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55877 -0.00104 0.00000 -0.00089 -0.00089 2.55788 R2 2.73807 0.00021 0.00000 -0.00047 -0.00047 2.73760 R3 2.05992 0.00000 0.00000 0.00016 0.00016 2.06007 R4 2.76351 0.00040 0.00000 -0.00093 -0.00093 2.76258 R5 2.05857 -0.00001 0.00000 0.00003 0.00003 2.05860 R6 2.76827 -0.00056 0.00000 -0.00462 -0.00462 2.76365 R7 2.58290 0.00095 0.00000 0.01103 0.01103 2.59392 R8 2.75842 0.00032 0.00000 -0.00013 -0.00013 2.75829 R9 2.58006 0.00142 0.00000 0.00656 0.00656 2.58661 R10 2.55866 -0.00103 0.00000 -0.00100 -0.00100 2.55767 R11 2.06098 -0.00004 0.00000 0.00005 0.00005 2.06103 R12 2.05557 -0.00002 0.00000 0.00002 0.00002 2.05559 R13 2.73725 0.00029 0.00000 0.00950 0.00950 2.74675 R14 3.98888 0.00355 0.00000 -0.01085 -0.01085 3.97804 R15 2.69619 -0.00024 0.00000 0.00076 0.00076 2.69694 R16 2.04766 0.00002 0.00000 -0.00055 -0.00055 2.04711 R17 2.04736 0.00004 0.00000 -0.00043 -0.00043 2.04693 R18 2.04952 0.00015 0.00000 0.00078 0.00078 2.05030 R19 2.04626 -0.00018 0.00000 0.00031 0.00031 2.04656 A1 2.10909 0.00001 0.00000 -0.00004 -0.00007 2.10902 A2 2.12155 -0.00003 0.00000 -0.00014 -0.00013 2.12142 A3 2.05254 0.00001 0.00000 0.00019 0.00020 2.05274 A4 2.12434 -0.00003 0.00000 -0.00077 -0.00080 2.12354 A5 2.11769 0.00001 0.00000 0.00079 0.00080 2.11849 A6 2.04093 0.00002 0.00000 0.00004 0.00005 2.04099 A7 2.04771 0.00015 0.00000 0.00204 0.00200 2.04971 A8 2.10235 0.00006 0.00000 -0.00191 -0.00192 2.10043 A9 2.12808 -0.00017 0.00000 -0.00118 -0.00118 2.12690 A10 2.06223 -0.00041 0.00000 -0.00099 -0.00102 2.06121 A11 2.10719 0.00183 0.00000 0.00346 0.00347 2.11066 A12 2.10755 -0.00140 0.00000 -0.00257 -0.00256 2.10499 A13 2.12375 0.00030 0.00000 0.00092 0.00087 2.12462 A14 2.04103 -0.00014 0.00000 -0.00015 -0.00016 2.04087 A15 2.11841 -0.00016 0.00000 -0.00077 -0.00078 2.11763 A16 2.09870 -0.00002 0.00000 -0.00057 -0.00060 2.09810 A17 2.05735 0.00002 0.00000 0.00025 0.00027 2.05762 A18 2.12713 -0.00001 0.00000 0.00032 0.00033 2.12746 A19 2.10761 0.00685 0.00000 0.00675 0.00675 2.11436 A20 2.25528 -0.00010 0.00000 -0.00422 -0.00422 2.25106 A21 1.66807 0.00223 0.00000 -0.00506 -0.00507 1.66300 A22 2.13683 -0.00026 0.00000 -0.00341 -0.00341 2.13342 A23 2.16589 0.00006 0.00000 -0.00499 -0.00500 2.16089 A24 1.72522 -0.00229 0.00000 0.00436 0.00436 1.72957 A25 1.42532 0.00038 0.00000 -0.00248 -0.00250 1.42281 A26 1.97328 0.00013 0.00000 0.00891 0.00891 1.98219 A27 2.15083 0.00002 0.00000 -0.00215 -0.00227 2.14855 A28 2.12716 0.00030 0.00000 -0.00145 -0.00157 2.12558 A29 1.95459 -0.00042 0.00000 -0.00511 -0.00524 1.94935 D1 0.02226 -0.00012 0.00000 -0.01381 -0.01382 0.00844 D2 3.14029 -0.00032 0.00000 -0.01076 -0.01076 3.12952 D3 -3.11768 0.00004 0.00000 -0.01724 -0.01724 -3.13492 D4 0.00035 -0.00016 0.00000 -0.01418 -0.01418 -0.01384 D5 -0.00908 0.00024 0.00000 0.01319 0.01319 0.00411 D6 3.13282 0.00015 0.00000 0.01441 0.01441 -3.13595 D7 3.13092 0.00008 0.00000 0.01648 0.01648 -3.13579 D8 -0.01036 0.00000 0.00000 0.01770 0.01770 0.00734 D9 -0.00656 -0.00030 0.00000 -0.00051 -0.00052 -0.00708 D10 -3.04248 -0.00075 0.00000 0.01051 0.01050 -3.03198 D11 -3.12557 -0.00011 0.00000 -0.00345 -0.00346 -3.12903 D12 0.12169 -0.00056 0.00000 0.00757 0.00757 0.12925 D13 -0.02100 0.00061 0.00000 0.01510 0.01510 -0.00590 D14 -3.04392 0.00050 0.00000 0.01630 0.01631 -3.02761 D15 3.01326 0.00108 0.00000 0.00386 0.00385 3.01712 D16 -0.00966 0.00098 0.00000 0.00507 0.00506 -0.00460 D17 -2.78950 0.00053 0.00000 0.01054 0.01053 -2.77897 D18 -0.01149 0.00013 0.00000 -0.02074 -0.02071 -0.03221 D19 0.46273 0.00004 0.00000 0.02188 0.02186 0.48459 D20 -3.04245 -0.00037 0.00000 -0.00939 -0.00938 -3.05184 D21 0.03464 -0.00051 0.00000 -0.01618 -0.01618 0.01846 D22 -3.10708 -0.00049 0.00000 -0.02828 -0.02828 -3.13536 D23 3.05753 -0.00018 0.00000 -0.01696 -0.01696 3.04058 D24 -0.08419 -0.00017 0.00000 -0.02906 -0.02906 -0.11325 D25 1.09759 0.00259 0.00000 -0.01032 -0.01032 1.08728 D26 2.91601 0.00127 0.00000 -0.00935 -0.00935 2.90665 D27 -0.36314 0.00062 0.00000 -0.00382 -0.00383 -0.36697 D28 -1.92223 0.00241 0.00000 -0.00921 -0.00920 -1.93143 D29 -0.10382 0.00109 0.00000 -0.00824 -0.00823 -0.11205 D30 2.90021 0.00045 0.00000 -0.00270 -0.00271 2.89751 D31 -0.01996 0.00008 0.00000 0.00223 0.00223 -0.01773 D32 3.12131 0.00018 0.00000 0.00096 0.00096 3.12227 D33 3.12177 0.00007 0.00000 0.01487 0.01487 3.13663 D34 -0.02015 0.00016 0.00000 0.01360 0.01360 -0.00655 D35 -1.79065 -0.00037 0.00000 -0.02885 -0.02885 -1.81950 D36 -1.02174 0.00040 0.00000 0.02408 0.02407 -0.99767 D37 3.09564 0.00060 0.00000 0.02793 0.02793 3.12358 D38 1.13738 0.00022 0.00000 0.01955 0.01956 1.15694 Item Value Threshold Converged? Maximum Force 0.006852 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.073295 0.001800 NO RMS Displacement 0.020214 0.001200 NO Predicted change in Energy=-3.306309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545935 0.381814 -0.210371 2 6 0 0.631696 -0.164077 0.173489 3 6 0 1.750519 0.662511 0.623072 4 6 0 1.555356 2.111837 0.635442 5 6 0 0.266644 2.635773 0.193609 6 6 0 -0.737589 1.817711 -0.198997 7 1 0 -1.381039 -0.236825 -0.539459 8 1 0 0.781751 -1.243042 0.178976 9 1 0 0.143819 3.719428 0.204862 10 1 0 -1.704916 2.204483 -0.511932 11 8 0 3.761359 2.387643 -0.740429 12 16 0 4.152139 1.002279 -0.942347 13 8 0 5.420506 0.386146 -0.722312 14 6 0 2.593339 2.959176 0.915008 15 1 0 2.536966 4.024232 0.725328 16 1 0 3.488629 2.660681 1.446657 17 6 0 2.972315 0.093658 0.883410 18 1 0 3.722860 0.562978 1.510773 19 1 0 3.135537 -0.973233 0.794070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353573 0.000000 3 C 2.459089 1.461896 0.000000 4 C 2.850229 2.499267 1.462459 0.000000 5 C 2.429776 2.823620 2.506010 1.459626 0.000000 6 C 1.448675 2.437452 2.863733 2.457722 1.353458 7 H 1.090144 2.136513 3.459327 3.939420 3.391765 8 H 2.134127 1.089363 2.183316 3.473045 3.912896 9 H 3.433343 3.914157 3.478667 2.182243 1.090652 10 H 2.180894 3.397004 3.950436 3.457518 2.137954 11 O 4.780909 4.140207 2.979713 2.614486 3.625884 12 S 4.795067 3.872854 2.886825 3.234783 4.365292 13 O 5.988365 4.902847 3.918576 4.445322 5.697546 14 C 4.214773 3.761995 2.463786 1.368777 2.457340 15 H 4.862820 4.634276 3.454000 2.151486 2.713836 16 H 4.921045 4.214533 2.773446 2.167220 3.457158 17 C 3.695602 2.459454 1.372645 2.478367 3.776087 18 H 4.606275 3.445611 2.165190 2.804147 4.239910 19 H 4.049480 2.703530 2.150157 3.469839 4.649304 6 7 8 9 10 6 C 0.000000 7 H 2.179693 0.000000 8 H 3.437945 2.491241 0.000000 9 H 2.134599 4.304782 5.003373 0.000000 10 H 1.087770 2.462852 4.306542 2.495331 0.000000 11 O 4.567111 5.776892 4.785943 3.969108 5.474114 12 S 5.012678 5.684520 4.202184 4.976506 5.994635 13 O 6.343924 6.832463 4.998462 6.309821 7.356783 14 C 3.693106 5.303356 4.634893 2.661285 4.591374 15 H 4.055345 5.925121 5.578840 2.467983 4.778689 16 H 4.612992 6.004488 4.916631 3.721660 5.569300 17 C 4.231708 4.591892 2.661121 4.648335 5.317806 18 H 4.938955 5.558140 3.699394 4.947536 6.020518 19 H 4.876131 4.766556 2.447743 5.596303 5.935782 11 12 13 14 15 11 O 0.000000 12 S 1.453518 0.000000 13 O 2.599824 1.427161 0.000000 14 C 2.105087 3.115938 4.158626 0.000000 15 H 2.515154 3.810790 4.862729 1.083282 0.000000 16 H 2.220873 2.982932 3.689185 1.083187 1.812525 17 C 2.919214 2.356049 2.942368 2.890642 3.957768 18 H 2.898067 2.528846 2.810683 2.715238 3.742131 19 H 3.747242 2.819800 3.060786 3.971453 5.033653 16 17 18 19 16 H 0.000000 17 C 2.678327 0.000000 18 H 2.111713 1.084971 0.000000 19 H 3.708891 1.082995 1.794033 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 -2.708265 -1.146750 -0.458161 2 6 0 -1.557577 -1.556751 0.124915 3 6 0 -0.580754 -0.603747 0.649072 4 6 0 -0.887659 0.819628 0.512693 5 6 0 -2.138121 1.193752 -0.140670 6 6 0 -3.010524 0.263522 -0.593919 7 1 0 -3.438162 -1.859263 -0.842854 8 1 0 -1.326464 -2.614902 0.241594 9 1 0 -2.345077 2.260195 -0.237563 10 1 0 -3.951268 0.539252 -1.065318 11 8 0 1.461871 1.188595 -0.573175 12 16 0 1.983559 -0.167746 -0.603110 13 8 0 3.252312 -0.651440 -0.163684 14 6 0 0.031690 1.773684 0.856386 15 1 0 -0.079958 2.812877 0.571584 16 1 0 0.863698 1.595225 1.526615 17 6 0 0.632691 -1.041657 1.118052 18 1 0 1.248747 -0.463207 1.798517 19 1 0 0.889207 -2.093566 1.141849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9997468 0.6907782 0.5921652 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 337.1088217510 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006472 -0.000608 -0.002481 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372311768342E-02 A.U. after 15 cycles NFock= 14 Conv=0.76D-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 -0.000083431 -0.000014581 -0.000133667 2 6 0.000323153 -0.000033253 -0.000139720 3 6 0.001904863 -0.000634312 0.000825418 4 6 0.000747355 -0.000484958 0.000968197 5 6 0.000202851 0.000127932 -0.000104280 6 6 -0.000101956 0.000031231 -0.000061874 7 1 -0.000120071 -0.000024704 0.000274843 8 1 0.000050998 0.000001491 -0.000209266 9 1 0.000044578 0.000027806 -0.000087807 10 1 0.000040146 0.000012191 -0.000101334 11 8 0.001150409 -0.002564869 -0.000238057 12 16 -0.000079762 0.002111969 -0.000950801 13 8 0.000216729 0.000065181 0.000016160 14 6 -0.001434616 -0.000736712 -0.000281073 15 1 -0.000036730 0.000073961 0.000329881 16 1 0.000376431 0.000355420 -0.000049280 17 6 -0.003291061 0.001277045 0.000409279 18 1 -0.000005670 0.000094930 -0.000365177 19 1 0.000095784 0.000314231 -0.000101443 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291061 RMS 0.000796631 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 0.004060800 RMS 0.000786448 Search for a saddle point. Step number 21 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 8 9 10 12 13 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.32665 -0.00348 0.00336 0.00649 0.01218 Eigenvalues --- 0.01399 0.01844 0.01925 0.02366 0.02588 Eigenvalues --- 0.02751 0.02802 0.03025 0.03194 0.04061 Eigenvalues --- 0.06269 0.06441 0.07137 0.08571 0.09723 Eigenvalues --- 0.10920 0.11021 0.11111 0.11159 0.11791 Eigenvalues --- 0.13191 0.15113 0.15597 0.15836 0.17066 Eigenvalues --- 0.18557 0.23621 0.24306 0.24732 0.25297 Eigenvalues --- 0.25828 0.26391 0.26577 0.27663 0.28121 Eigenvalues --- 0.32530 0.37378 0.43512 0.49265 0.50616 Eigenvalues --- 0.52217 0.52999 0.53363 0.64201 0.70250 Eigenvalues --- 1.10713 Eigenvectors required to have negative eigenvalues: A19 R14 R13 A21 R7 1 -0.53054 -0.48240 0.30767 -0.30439 0.20490 A24 D25 D12 D35 D28 1 0.18248 -0.11300 0.11089 0.10949 -0.10491 RFO step: Lambda0=1.093161118D-04 Lambda=-3.54411201D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.13736003 RMS(Int)= 0.00767546 Iteration 2 RMS(Cart)= 0.01445935 RMS(Int)= 0.00108323 Iteration 3 RMS(Cart)= 0.00006068 RMS(Int)= 0.00108261 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00108261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55788 0.00012 0.00000 -0.00454 -0.00434 2.55354 R2 2.73760 0.00004 0.00000 0.00660 0.00737 2.74497 R3 2.06007 0.00002 0.00000 -0.00065 -0.00065 2.05943 R4 2.76258 -0.00008 0.00000 0.00871 0.00815 2.77073 R5 2.05860 0.00000 0.00000 0.00086 0.00086 2.05946 R6 2.76365 -0.00117 0.00000 0.03509 0.03432 2.79796 R7 2.59392 -0.00356 0.00000 -0.01389 -0.01389 2.58004 R8 2.75829 0.00002 0.00000 0.01266 0.01250 2.77080 R9 2.58661 -0.00052 0.00000 -0.02404 -0.02404 2.56257 R10 2.55767 0.00012 0.00000 -0.00456 -0.00397 2.55369 R11 2.06103 0.00002 0.00000 0.00002 0.00002 2.06106 R12 2.05559 0.00000 0.00000 0.00032 0.00032 2.05591 R13 2.74675 -0.00191 0.00000 -0.02372 -0.02372 2.72303 R14 3.97804 0.00174 0.00000 0.25947 0.25947 4.23750 R15 2.69694 0.00017 0.00000 -0.01103 -0.01103 2.68591 R16 2.04711 0.00002 0.00000 -0.00720 -0.00720 2.03991 R17 2.04693 0.00019 0.00000 -0.00569 -0.00569 2.04124 R18 2.05030 -0.00017 0.00000 -0.00415 -0.00415 2.04615 R19 2.04656 -0.00029 0.00000 0.00112 0.00112 2.04768 A1 2.10902 -0.00016 0.00000 0.00136 -0.00061 2.10841 A2 2.12142 0.00009 0.00000 0.00230 0.00300 2.12442 A3 2.05274 0.00007 0.00000 -0.00361 -0.00294 2.04980 A4 2.12354 -0.00013 0.00000 0.00882 0.00567 2.12921 A5 2.11849 0.00004 0.00000 -0.00101 0.00050 2.11898 A6 2.04099 0.00009 0.00000 -0.00811 -0.00658 2.03440 A7 2.04971 0.00041 0.00000 -0.01060 -0.01489 2.03482 A8 2.10043 0.00037 0.00000 -0.00512 -0.00346 2.09698 A9 2.12690 -0.00078 0.00000 0.02030 0.02204 2.14894 A10 2.06121 -0.00008 0.00000 -0.00499 -0.00863 2.05258 A11 2.11066 0.00083 0.00000 0.00348 0.00520 2.11586 A12 2.10499 -0.00075 0.00000 -0.00001 0.00184 2.10684 A13 2.12462 0.00006 0.00000 0.00410 0.00167 2.12629 A14 2.04087 -0.00004 0.00000 -0.00665 -0.00568 2.03520 A15 2.11763 -0.00001 0.00000 0.00291 0.00388 2.12150 A16 2.09810 -0.00009 0.00000 0.00162 0.00023 2.09834 A17 2.05762 0.00005 0.00000 -0.00410 -0.00343 2.05419 A18 2.12746 0.00004 0.00000 0.00250 0.00317 2.13064 A19 2.11436 0.00406 0.00000 -0.06951 -0.06951 2.04485 A20 2.25106 -0.00039 0.00000 0.03694 0.03694 2.28799 A21 1.66300 0.00250 0.00000 -0.05539 -0.05577 1.60723 A22 2.13342 -0.00046 0.00000 0.01564 0.01354 2.14696 A23 2.16089 0.00062 0.00000 -0.03234 -0.03345 2.12744 A24 1.72957 -0.00139 0.00000 -0.04202 -0.04176 1.68781 A25 1.42281 -0.00051 0.00000 0.01267 0.01187 1.43468 A26 1.98219 -0.00025 0.00000 0.02728 0.02633 2.00852 A27 2.14855 -0.00005 0.00000 0.01864 0.01684 2.16539 A28 2.12558 0.00020 0.00000 -0.00706 -0.00888 2.11671 A29 1.94935 -0.00001 0.00000 0.02489 0.02302 1.97237 D1 0.00844 0.00010 0.00000 -0.01871 -0.01919 -0.01075 D2 3.12952 0.00004 0.00000 -0.03661 -0.03679 3.09274 D3 -3.13492 0.00018 0.00000 0.01948 0.01901 -3.11591 D4 -0.01384 0.00012 0.00000 0.00158 0.00142 -0.01242 D5 0.00411 -0.00003 0.00000 -0.09860 -0.09918 -0.09507 D6 -3.13595 -0.00005 0.00000 -0.10802 -0.10836 3.03887 D7 -3.13579 -0.00011 0.00000 -0.13534 -0.13580 3.01160 D8 0.00734 -0.00013 0.00000 -0.14476 -0.14498 -0.13764 D9 -0.00708 -0.00017 0.00000 0.15902 0.15884 0.15177 D10 -3.03198 -0.00018 0.00000 0.11432 0.11491 -2.91707 D11 -3.12903 -0.00011 0.00000 0.17610 0.17556 -2.95347 D12 0.12925 -0.00012 0.00000 0.13140 0.13163 0.26088 D13 -0.00590 0.00016 0.00000 -0.18396 -0.18321 -0.18911 D14 -3.02761 0.00013 0.00000 -0.16966 -0.16920 3.08637 D15 3.01712 0.00026 0.00000 -0.14039 -0.13977 2.87735 D16 -0.00460 0.00023 0.00000 -0.12609 -0.12575 -0.13035 D17 -2.77897 -0.00024 0.00000 -0.09953 -0.09986 -2.87883 D18 -0.03221 0.00019 0.00000 0.02164 0.02170 -0.01050 D19 0.48459 -0.00034 0.00000 -0.14405 -0.14412 0.34047 D20 -3.05184 0.00009 0.00000 -0.02288 -0.02256 -3.07439 D21 0.01846 -0.00010 0.00000 0.07643 0.07677 0.09523 D22 -3.13536 -0.00002 0.00000 0.10994 0.10980 -3.02556 D23 3.04058 0.00004 0.00000 0.06242 0.06308 3.10365 D24 -0.11325 0.00012 0.00000 0.09594 0.09611 -0.01714 D25 1.08728 0.00100 0.00000 0.13461 0.13504 1.22232 D26 2.90665 0.00088 0.00000 0.05044 0.05019 2.95684 D27 -0.36697 -0.00006 0.00000 0.15659 0.15617 -0.21080 D28 -1.93143 0.00091 0.00000 0.14961 0.15020 -1.78124 D29 -0.11205 0.00080 0.00000 0.06544 0.06534 -0.04671 D30 2.89751 -0.00014 0.00000 0.17158 0.17132 3.06883 D31 -0.01773 0.00003 0.00000 0.06668 0.06647 0.04875 D32 3.12227 0.00005 0.00000 0.07648 0.07605 -3.08486 D33 3.13663 -0.00005 0.00000 0.03176 0.03188 -3.11467 D34 -0.00655 -0.00003 0.00000 0.04156 0.04146 0.03491 D35 -1.81950 -0.00012 0.00000 0.02151 0.02151 -1.79799 D36 -0.99767 -0.00024 0.00000 -0.07922 -0.07823 -1.07590 D37 3.12358 -0.00010 0.00000 -0.07211 -0.07330 3.05028 D38 1.15694 0.00008 0.00000 -0.10525 -0.10505 1.05188 Item Value Threshold Converged? Maximum Force 0.004061 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.509301 0.001800 NO RMS Displacement 0.140719 0.001200 NO Predicted change in Energy=-1.285174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558623 0.374937 -0.164140 2 6 0 0.585137 -0.180151 0.293723 3 6 0 1.753097 0.630655 0.651816 4 6 0 1.558147 2.098146 0.678159 5 6 0 0.311240 2.628042 0.117536 6 6 0 -0.680701 1.815164 -0.308433 7 1 0 -1.432071 -0.229991 -0.406662 8 1 0 0.672341 -1.255394 0.448487 9 1 0 0.231700 3.713213 0.042536 10 1 0 -1.585510 2.201972 -0.772454 11 8 0 3.733480 2.505630 -0.801914 12 16 0 4.158203 1.145006 -1.013316 13 8 0 5.425397 0.524554 -0.841799 14 6 0 2.556581 2.933325 1.058274 15 1 0 2.507244 4.004336 0.932730 16 1 0 3.455339 2.569005 1.533974 17 6 0 2.964406 0.035123 0.857021 18 1 0 3.803014 0.517773 1.343014 19 1 0 3.085534 -1.038174 0.770298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351277 0.000000 3 C 2.464797 1.466208 0.000000 4 C 2.856507 2.507026 1.480618 0.000000 5 C 2.431560 2.827014 2.520706 1.466242 0.000000 6 C 1.452576 2.438487 2.872022 2.462902 1.351357 7 H 1.089801 2.135920 3.465023 3.941886 3.388549 8 H 2.132736 1.089818 2.183245 3.476152 3.914204 9 H 3.436773 3.917434 3.491136 2.184472 1.090664 10 H 2.182338 3.394548 3.955234 3.463761 2.138055 11 O 4.834124 4.280877 3.090434 2.662467 3.545716 12 S 4.854127 4.028796 2.970145 3.244974 4.275201 13 O 6.024127 5.021368 3.965846 4.443207 5.612449 14 C 4.212379 3.763624 2.472465 1.356053 2.453516 15 H 4.875982 4.648953 3.468339 2.144564 2.716830 16 H 4.879489 4.163429 2.726359 2.133884 3.448933 17 C 3.683744 2.454499 1.365297 2.503121 3.782770 18 H 4.616903 3.455841 2.166254 2.824719 4.259990 19 H 4.018698 2.686133 2.138789 3.489685 4.643699 6 7 8 9 10 6 C 0.000000 7 H 2.181024 0.000000 8 H 3.439765 2.492245 0.000000 9 H 2.135004 4.303344 5.004599 0.000000 10 H 1.087941 2.464101 4.306039 2.500062 0.000000 11 O 4.495027 5.858564 5.007932 3.799186 5.327732 12 S 4.935683 5.788766 4.477725 4.809152 5.845121 13 O 6.263752 6.912565 5.236850 6.158253 7.209117 14 C 3.687569 5.297353 4.633311 2.654245 4.587304 15 H 4.061521 5.936473 5.591612 2.460752 4.786106 16 H 4.590159 5.957115 4.852771 3.731681 5.555580 17 C 4.220620 4.582160 2.661934 4.653967 5.296429 18 H 4.951182 5.570156 3.707481 4.965517 6.028924 19 H 4.846620 4.737842 2.444226 5.590141 5.890440 11 12 13 14 15 11 O 0.000000 12 S 1.440965 0.000000 13 O 2.605540 1.421323 0.000000 14 C 2.242390 3.170926 4.200306 0.000000 15 H 2.599762 3.832562 4.875803 1.079472 0.000000 16 H 2.353242 3.001746 3.702055 1.080178 1.822238 17 C 3.073589 2.480958 3.030184 2.933667 3.996171 18 H 2.925257 2.464117 2.721320 2.733050 3.742122 19 H 3.930679 3.016318 3.242829 4.016906 5.078161 16 17 18 19 16 H 0.000000 17 C 2.668302 0.000000 18 H 2.089233 1.082776 0.000000 19 H 3.705631 1.083587 1.806587 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 -2.763832 -1.042336 -0.514347 2 6 0 -1.690091 -1.541672 0.136569 3 6 0 -0.622339 -0.678152 0.650386 4 6 0 -0.868115 0.781045 0.599734 5 6 0 -2.026330 1.248680 -0.168200 6 6 0 -2.909502 0.388075 -0.720948 7 1 0 -3.566433 -1.686046 -0.873703 8 1 0 -1.592746 -2.608543 0.336605 9 1 0 -2.129209 2.327784 -0.288615 10 1 0 -3.740876 0.728251 -1.334718 11 8 0 1.501086 1.233417 -0.527641 12 16 0 1.999569 -0.114968 -0.626400 13 8 0 3.243091 -0.682160 -0.236392 14 6 0 0.028049 1.663014 1.107572 15 1 0 -0.036470 2.727841 0.942523 16 1 0 0.850830 1.345368 1.731204 17 6 0 0.559823 -1.221724 1.063978 18 1 0 1.293201 -0.695317 1.661855 19 1 0 0.729207 -2.291484 1.031048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9084186 0.6838548 0.5929830 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 335.6683418366 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999298 -0.035078 0.004403 0.012373 Ang= -4.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.335640400931E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-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 0.000639764 -0.001019810 0.002112071 2 6 -0.001562607 -0.000660401 -0.000356683 3 6 0.005121095 0.000094778 0.002799305 4 6 0.001863457 -0.003416917 -0.001338589 5 6 -0.000393054 -0.001341503 -0.000719084 6 6 0.001361137 0.001542697 -0.000603550 7 1 0.000351207 -0.000122246 -0.000979193 8 1 0.000391740 -0.000120041 -0.001451289 9 1 -0.000116311 -0.000059701 0.000305412 10 1 -0.000507030 0.000172224 0.001342305 11 8 0.005666701 -0.008844354 -0.001789213 12 16 0.000164094 0.007004231 -0.007173231 13 8 0.000023582 0.000400623 0.000110991 14 6 -0.004677865 -0.003237929 0.000330901 15 1 0.000330204 0.000973229 0.001518654 16 1 0.002175205 0.003089944 0.001460786 17 6 -0.011958821 0.005347022 0.003460277 18 1 -0.000619924 -0.001302485 0.001650046 19 1 0.001747426 0.001500639 -0.000679916 ------------------------------------------------------------------- Cartesian Forces: Max 0.011958821 RMS 0.003058535 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 0.022371071 RMS 0.003766999 Search for a saddle point. Step number 22 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 13 15 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.32462 0.00293 0.00341 0.00627 0.01222 Eigenvalues --- 0.01442 0.01798 0.01950 0.02353 0.02572 Eigenvalues --- 0.02737 0.02754 0.03022 0.03168 0.04137 Eigenvalues --- 0.06228 0.06489 0.07045 0.08512 0.09720 Eigenvalues --- 0.10917 0.10993 0.11049 0.11132 0.11682 Eigenvalues --- 0.13170 0.15036 0.15560 0.15805 0.17053 Eigenvalues --- 0.18630 0.23614 0.24280 0.24732 0.25297 Eigenvalues --- 0.25824 0.26383 0.26573 0.27652 0.28118 Eigenvalues --- 0.32422 0.37371 0.43509 0.49234 0.50549 Eigenvalues --- 0.52167 0.52913 0.53316 0.64161 0.70251 Eigenvalues --- 1.10591 Eigenvectors required to have negative eigenvalues: R14 A19 R13 A21 R7 1 0.51914 0.51496 -0.31056 0.29915 -0.20613 A24 D25 D28 D35 A20 1 -0.18652 0.13429 0.13275 -0.11319 0.10862 RFO step: Lambda0=2.718017984D-03 Lambda=-2.86142684D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06834397 RMS(Int)= 0.00166707 Iteration 2 RMS(Cart)= 0.00289462 RMS(Int)= 0.00029797 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00029796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55354 -0.00150 0.00000 0.00358 0.00365 2.55719 R2 2.74497 0.00069 0.00000 -0.00519 -0.00502 2.73996 R3 2.05943 0.00000 0.00000 0.00030 0.00030 2.05972 R4 2.77073 0.00089 0.00000 -0.00535 -0.00546 2.76528 R5 2.05946 -0.00006 0.00000 -0.00099 -0.00099 2.05847 R6 2.79796 -0.00535 0.00000 -0.02601 -0.02618 2.77178 R7 2.58004 -0.01136 0.00000 0.00206 0.00206 2.58210 R8 2.77080 -0.00043 0.00000 -0.00959 -0.00965 2.76115 R9 2.56257 0.00078 0.00000 0.01334 0.01334 2.57591 R10 2.55369 -0.00132 0.00000 0.00285 0.00296 2.55666 R11 2.06106 -0.00007 0.00000 -0.00002 -0.00002 2.06104 R12 2.05591 -0.00009 0.00000 -0.00024 -0.00024 2.05567 R13 2.72303 -0.00590 0.00000 0.01837 0.01837 2.74140 R14 4.23750 0.01069 0.00000 -0.19145 -0.19145 4.04605 R15 2.68591 -0.00014 0.00000 0.00949 0.00949 2.69540 R16 2.03991 0.00077 0.00000 0.00721 0.00721 2.04711 R17 2.04124 0.00141 0.00000 0.00628 0.00628 2.04752 R18 2.04615 -0.00032 0.00000 0.00284 0.00284 2.04899 R19 2.04768 -0.00124 0.00000 -0.00222 -0.00222 2.04547 A1 2.10841 -0.00052 0.00000 0.00107 0.00067 2.10908 A2 2.12442 0.00020 0.00000 -0.00175 -0.00161 2.12281 A3 2.04980 0.00031 0.00000 0.00123 0.00136 2.05116 A4 2.12921 -0.00080 0.00000 -0.00519 -0.00583 2.12338 A5 2.11898 0.00021 0.00000 0.00118 0.00149 2.12048 A6 2.03440 0.00056 0.00000 0.00383 0.00415 2.03855 A7 2.03482 0.00171 0.00000 0.01322 0.01227 2.04710 A8 2.09698 0.00159 0.00000 0.00485 0.00517 2.10215 A9 2.14894 -0.00322 0.00000 -0.01965 -0.01928 2.12966 A10 2.05258 -0.00023 0.00000 0.00712 0.00623 2.05881 A11 2.11586 0.00171 0.00000 -0.00333 -0.00302 2.11284 A12 2.10684 -0.00132 0.00000 -0.00110 -0.00074 2.10609 A13 2.12629 0.00035 0.00000 -0.00114 -0.00170 2.12459 A14 2.03520 -0.00017 0.00000 0.00387 0.00410 2.03930 A15 2.12150 -0.00018 0.00000 -0.00245 -0.00222 2.11928 A16 2.09834 -0.00004 0.00000 0.00071 0.00039 2.09873 A17 2.05419 0.00016 0.00000 0.00165 0.00181 2.05599 A18 2.13064 -0.00012 0.00000 -0.00232 -0.00217 2.12846 A19 2.04485 0.02237 0.00000 0.03844 0.03844 2.08329 A20 2.28799 -0.00105 0.00000 -0.02658 -0.02658 2.26141 A21 1.60723 0.00852 0.00000 0.01615 0.01590 1.62313 A22 2.14696 -0.00049 0.00000 -0.00346 -0.00431 2.14265 A23 2.12744 0.00281 0.00000 0.03106 0.03025 2.15769 A24 1.68781 -0.00727 0.00000 0.02860 0.02864 1.71645 A25 1.43468 0.00173 0.00000 0.02496 0.02446 1.45914 A26 2.00852 -0.00240 0.00000 -0.02928 -0.03019 1.97833 A27 2.16539 -0.00041 0.00000 -0.01323 -0.01369 2.15170 A28 2.11671 0.00193 0.00000 0.00891 0.00845 2.12516 A29 1.97237 -0.00156 0.00000 -0.00850 -0.00898 1.96339 D1 -0.01075 0.00004 0.00000 0.00112 0.00097 -0.00978 D2 3.09274 -0.00060 0.00000 -0.00482 -0.00481 3.08793 D3 -3.11591 0.00031 0.00000 -0.01738 -0.01757 -3.13348 D4 -0.01242 -0.00033 0.00000 -0.02332 -0.02335 -0.03577 D5 -0.09507 0.00123 0.00000 0.04670 0.04646 -0.04861 D6 3.03887 0.00117 0.00000 0.05169 0.05155 3.09043 D7 3.01160 0.00097 0.00000 0.06437 0.06420 3.07580 D8 -0.13764 0.00091 0.00000 0.06936 0.06929 -0.06835 D9 0.15177 -0.00189 0.00000 -0.06804 -0.06807 0.08370 D10 -2.91707 -0.00305 0.00000 -0.04378 -0.04347 -2.96053 D11 -2.95347 -0.00128 0.00000 -0.06232 -0.06250 -3.01597 D12 0.26088 -0.00244 0.00000 -0.03807 -0.03790 0.22298 D13 -0.18911 0.00278 0.00000 0.08873 0.08899 -0.10013 D14 3.08637 0.00159 0.00000 0.06612 0.06627 -3.13054 D15 2.87735 0.00421 0.00000 0.06486 0.06511 2.94246 D16 -0.13035 0.00302 0.00000 0.04225 0.04240 -0.08795 D17 -2.87883 0.00236 0.00000 0.07145 0.07141 -2.80742 D18 -0.01050 0.00194 0.00000 0.01046 0.01054 0.00004 D19 0.34047 0.00088 0.00000 0.09585 0.09577 0.43624 D20 -3.07439 0.00047 0.00000 0.03486 0.03490 -3.03949 D21 0.09523 -0.00193 0.00000 -0.04817 -0.04803 0.04720 D22 -3.02556 -0.00153 0.00000 -0.06356 -0.06361 -3.08917 D23 3.10365 -0.00051 0.00000 -0.02587 -0.02559 3.07806 D24 -0.01714 -0.00011 0.00000 -0.04126 -0.04117 -0.05831 D25 1.22232 0.00797 0.00000 -0.05197 -0.05178 1.17054 D26 2.95684 0.00483 0.00000 -0.00738 -0.00746 2.94938 D27 -0.21080 0.00077 0.00000 -0.08992 -0.09013 -0.30093 D28 -1.78124 0.00666 0.00000 -0.07589 -0.07563 -1.85687 D29 -0.04671 0.00351 0.00000 -0.03130 -0.03131 -0.07803 D30 3.06883 -0.00055 0.00000 -0.11384 -0.11398 2.95485 D31 0.04875 -0.00010 0.00000 -0.02052 -0.02060 0.02815 D32 -3.08486 -0.00004 0.00000 -0.02575 -0.02592 -3.11078 D33 -3.11467 -0.00052 0.00000 -0.00430 -0.00423 -3.11891 D34 0.03491 -0.00046 0.00000 -0.00953 -0.00956 0.02535 D35 -1.79799 0.00002 0.00000 0.02514 0.02514 -1.77285 D36 -1.07590 0.00074 0.00000 0.02231 0.02236 -1.05354 D37 3.05028 0.00072 0.00000 0.01966 0.01971 3.06998 D38 1.05188 0.00232 0.00000 0.05039 0.05030 1.10218 Item Value Threshold Converged? Maximum Force 0.022371 0.000450 NO RMS Force 0.003767 0.000300 NO Maximum Displacement 0.221434 0.001800 NO RMS Displacement 0.067599 0.001200 NO Predicted change in Energy=-2.621242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551956 0.376943 -0.186289 2 6 0 0.607097 -0.176737 0.239386 3 6 0 1.753219 0.645195 0.629440 4 6 0 1.563626 2.099570 0.644780 5 6 0 0.295234 2.630360 0.150448 6 6 0 -0.704748 1.816892 -0.260293 7 1 0 -1.407842 -0.235598 -0.469599 8 1 0 0.717085 -1.255188 0.346181 9 1 0 0.192900 3.715853 0.122883 10 1 0 -1.639724 2.208231 -0.655276 11 8 0 3.720237 2.443220 -0.761825 12 16 0 4.135593 1.069616 -0.974395 13 8 0 5.406824 0.460659 -0.756201 14 6 0 2.583427 2.938137 0.983722 15 1 0 2.533044 4.010622 0.839682 16 1 0 3.475590 2.616668 1.507815 17 6 0 2.973063 0.071208 0.851996 18 1 0 3.762747 0.552473 1.418071 19 1 0 3.128538 -0.994953 0.748324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353206 0.000000 3 C 2.459920 1.463321 0.000000 4 C 2.851984 2.502172 1.466761 0.000000 5 C 2.430846 2.825767 2.509190 1.461136 0.000000 6 C 1.449922 2.438272 2.864629 2.458574 1.352924 7 H 1.089959 2.136844 3.460634 3.940111 3.390965 8 H 2.134910 1.089293 2.182948 3.472779 3.913279 9 H 3.434926 3.916297 3.481398 2.182575 1.090654 10 H 2.181010 3.396572 3.950398 3.458816 2.138095 11 O 4.780416 4.190255 3.006272 2.597615 3.549353 12 S 4.803543 3.934074 2.903123 3.208979 4.295294 13 O 5.986557 4.943161 3.911890 4.406693 5.626541 14 C 4.214175 3.763290 2.464213 1.363110 2.454567 15 H 4.875804 4.647967 3.460986 2.151715 2.718080 16 H 4.909937 4.200032 2.761306 2.160515 3.457932 17 C 3.687448 2.456535 1.366386 2.478649 3.769906 18 H 4.606674 3.446617 2.160727 2.797789 4.236523 19 H 4.037529 2.699289 2.143763 3.469257 4.639824 6 7 8 9 10 6 C 0.000000 7 H 2.179648 0.000000 8 H 3.439054 2.494068 0.000000 9 H 2.135099 4.304344 5.003586 0.000000 10 H 1.087814 2.461818 4.307289 2.497392 0.000000 11 O 4.497145 5.792983 4.891300 3.852844 5.366167 12 S 4.949471 5.717349 4.339911 4.873542 5.895131 13 O 6.279857 6.856134 5.114002 6.209193 7.260718 14 C 3.690103 5.302355 4.633968 2.657161 4.588473 15 H 4.062720 5.939291 5.591958 2.465150 4.784925 16 H 4.608804 5.991118 4.893874 3.728578 5.568861 17 C 4.220295 4.586183 2.665448 4.641589 5.302503 18 H 4.937021 5.560517 3.700357 4.942498 6.018887 19 H 4.859821 4.758014 2.458566 5.585771 5.913274 11 12 13 14 15 11 O 0.000000 12 S 1.450688 0.000000 13 O 2.602913 1.426347 0.000000 14 C 2.141078 3.120066 4.139662 0.000000 15 H 2.535941 3.809009 4.838149 1.083286 0.000000 16 H 2.289368 2.998390 3.674753 1.083499 1.810498 17 C 2.964646 2.384113 2.942984 2.896282 3.963931 18 H 2.885945 2.475953 2.727430 2.696451 3.715574 19 H 3.801539 2.871301 3.094024 3.977657 5.041700 16 17 18 19 16 H 0.000000 17 C 2.676191 0.000000 18 H 2.086004 1.084277 0.000000 19 H 3.706896 1.082414 1.801474 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 -2.733444 -1.094544 -0.472438 2 6 0 -1.620026 -1.551362 0.146257 3 6 0 -0.590475 -0.639722 0.646502 4 6 0 -0.860642 0.798610 0.548536 5 6 0 -2.070767 1.222208 -0.152236 6 6 0 -2.953422 0.327228 -0.652571 7 1 0 -3.503512 -1.773678 -0.838204 8 1 0 -1.467163 -2.613886 0.331287 9 1 0 -2.228025 2.296240 -0.258312 10 1 0 -3.840986 0.638006 -1.199366 11 8 0 1.455758 1.206833 -0.553847 12 16 0 1.973226 -0.146643 -0.623315 13 8 0 3.230793 -0.661928 -0.190336 14 6 0 0.050675 1.716235 0.979276 15 1 0 -0.037547 2.774709 0.766304 16 1 0 0.873232 1.478906 1.643389 17 6 0 0.613760 -1.123191 1.074390 18 1 0 1.284448 -0.564808 1.717852 19 1 0 0.841589 -2.181218 1.057242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9661986 0.6948351 0.5980537 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 337.1350602167 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 0.018532 -0.004084 -0.006072 Ang= 2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.325495460356E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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 0.000533285 -0.000750072 0.000755001 2 6 -0.001193780 0.000251666 0.000151935 3 6 -0.000517064 -0.000112235 0.000987642 4 6 -0.000459403 -0.000791803 0.002336411 5 6 -0.000398566 -0.000245168 -0.001259020 6 6 0.000596120 0.000719787 -0.000626695 7 1 0.000062133 -0.000090315 -0.000154600 8 1 0.000428424 -0.000104370 -0.001561799 9 1 -0.000015744 0.000005721 -0.000037256 10 1 -0.000317894 0.000079315 0.000884097 11 8 0.003943596 -0.005802450 -0.000422147 12 16 0.000512466 0.004198433 -0.004281078 13 8 0.000011030 0.000654512 -0.000322016 14 6 -0.001337901 0.000931854 0.000666557 15 1 -0.000299799 -0.000226450 0.000107848 16 1 0.000367554 0.000598660 -0.000631027 17 6 -0.002741996 0.001448136 0.001600729 18 1 0.000095762 -0.001000981 0.001515274 19 1 0.000731777 0.000235758 0.000290144 ------------------------------------------------------------------- Cartesian Forces: Max 0.005802450 RMS 0.001472357 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 0.015984250 RMS 0.002466865 Search for a saddle point. Step number 23 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 10 12 13 15 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.25731 -0.00097 0.00466 0.00749 0.01246 Eigenvalues --- 0.01467 0.01732 0.02033 0.02366 0.02587 Eigenvalues --- 0.02731 0.02781 0.03027 0.03146 0.03808 Eigenvalues --- 0.06247 0.06427 0.07141 0.08496 0.09711 Eigenvalues --- 0.10919 0.11017 0.11091 0.11146 0.11721 Eigenvalues --- 0.13182 0.15086 0.15582 0.15825 0.17064 Eigenvalues --- 0.18559 0.23601 0.24278 0.24734 0.25307 Eigenvalues --- 0.25833 0.26390 0.26577 0.27663 0.28119 Eigenvalues --- 0.32347 0.37333 0.43556 0.49233 0.50681 Eigenvalues --- 0.52232 0.53045 0.53348 0.64298 0.70304 Eigenvalues --- 1.10848 Eigenvectors required to have negative eigenvalues: A19 R14 R13 A21 R7 1 0.52415 0.46184 -0.31908 0.29716 -0.22836 A24 D25 A20 D28 D19 1 -0.20596 0.13093 0.12204 0.11558 -0.10471 RFO step: Lambda0=1.490322548D-03 Lambda=-2.08045222D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.11195371 RMS(Int)= 0.00974038 Iteration 2 RMS(Cart)= 0.01480507 RMS(Int)= 0.00060879 Iteration 3 RMS(Cart)= 0.00004122 RMS(Int)= 0.00060833 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55719 -0.00092 0.00000 0.00828 0.00824 2.56543 R2 2.73996 0.00030 0.00000 -0.01029 -0.01005 2.72991 R3 2.05972 0.00004 0.00000 0.00064 0.00064 2.06036 R4 2.76528 0.00057 0.00000 -0.01300 -0.01327 2.75200 R5 2.05847 -0.00001 0.00000 -0.00042 -0.00042 2.05805 R6 2.77178 -0.00058 0.00000 -0.02398 -0.02422 2.74756 R7 2.58210 -0.00144 0.00000 0.03570 0.03570 2.61780 R8 2.76115 0.00057 0.00000 -0.01474 -0.01469 2.74645 R9 2.57591 0.00140 0.00000 0.02613 0.02613 2.60204 R10 2.55666 -0.00056 0.00000 0.00819 0.00847 2.56512 R11 2.06104 0.00001 0.00000 0.00016 0.00016 2.06120 R12 2.05567 -0.00002 0.00000 -0.00020 -0.00020 2.05547 R13 2.74140 -0.00377 0.00000 0.02537 0.02537 2.76677 R14 4.04605 0.00669 0.00000 -0.26862 -0.26862 3.77743 R15 2.69540 -0.00032 0.00000 0.01126 0.01126 2.70666 R16 2.04711 -0.00022 0.00000 -0.00085 -0.00085 2.04627 R17 2.04752 -0.00018 0.00000 -0.00102 -0.00102 2.04650 R18 2.04899 0.00042 0.00000 0.00690 0.00690 2.05589 R19 2.04547 -0.00015 0.00000 0.00239 0.00239 2.04786 A1 2.10908 -0.00011 0.00000 -0.00001 -0.00113 2.10795 A2 2.12281 -0.00003 0.00000 -0.00460 -0.00419 2.11863 A3 2.05116 0.00014 0.00000 0.00500 0.00542 2.05658 A4 2.12338 0.00016 0.00000 -0.00376 -0.00534 2.11804 A5 2.12048 -0.00024 0.00000 -0.00484 -0.00414 2.11634 A6 2.03855 0.00008 0.00000 0.00935 0.01006 2.04860 A7 2.04710 0.00021 0.00000 0.01154 0.00950 2.05659 A8 2.10215 0.00035 0.00000 0.00377 0.00434 2.10649 A9 2.12966 -0.00050 0.00000 -0.01900 -0.01834 2.11132 A10 2.05881 -0.00043 0.00000 0.00664 0.00489 2.06370 A11 2.11284 0.00222 0.00000 -0.01866 -0.01824 2.09460 A12 2.10609 -0.00177 0.00000 0.00756 0.00796 2.11405 A13 2.12459 0.00032 0.00000 -0.00191 -0.00288 2.12170 A14 2.03930 -0.00013 0.00000 0.00631 0.00668 2.04598 A15 2.11928 -0.00019 0.00000 -0.00429 -0.00393 2.11536 A16 2.09873 -0.00001 0.00000 -0.00048 -0.00117 2.09756 A17 2.05599 0.00009 0.00000 0.00498 0.00532 2.06131 A18 2.12846 -0.00008 0.00000 -0.00449 -0.00415 2.12431 A19 2.08329 0.01598 0.00000 0.07003 0.07003 2.15332 A20 2.26141 -0.00128 0.00000 -0.04499 -0.04499 2.21643 A21 1.62313 0.00772 0.00000 0.03974 0.03995 1.66308 A22 2.14265 -0.00106 0.00000 -0.02116 -0.02158 2.12107 A23 2.15769 0.00099 0.00000 0.00087 0.00061 2.15830 A24 1.71645 -0.00588 0.00000 0.00864 0.00905 1.72550 A25 1.45914 -0.00054 0.00000 -0.01022 -0.01018 1.44896 A26 1.97833 -0.00012 0.00000 0.01630 0.01607 1.99440 A27 2.15170 0.00024 0.00000 -0.01613 -0.01820 2.13350 A28 2.12516 0.00059 0.00000 -0.00002 -0.00208 2.12307 A29 1.96339 -0.00110 0.00000 -0.01718 -0.01944 1.94395 D1 -0.00978 0.00008 0.00000 0.03306 0.03283 0.02305 D2 3.08793 -0.00006 0.00000 0.05460 0.05450 -3.14076 D3 -3.13348 0.00032 0.00000 0.00710 0.00688 -3.12660 D4 -0.03577 0.00019 0.00000 0.02864 0.02854 -0.00723 D5 -0.04861 0.00067 0.00000 0.06196 0.06160 0.01299 D6 3.09043 0.00064 0.00000 0.06590 0.06567 -3.12708 D7 3.07580 0.00043 0.00000 0.08680 0.08656 -3.12082 D8 -0.06835 0.00040 0.00000 0.09074 0.09064 0.02229 D9 0.08370 -0.00117 0.00000 -0.12175 -0.12181 -0.03811 D10 -2.96053 -0.00195 0.00000 -0.07891 -0.07850 -3.03903 D11 -3.01597 -0.00104 0.00000 -0.14201 -0.14234 3.12488 D12 0.22298 -0.00181 0.00000 -0.09917 -0.09903 0.12395 D13 -0.10013 0.00159 0.00000 0.11841 0.11868 0.01855 D14 -3.13054 0.00146 0.00000 0.16338 0.16332 -2.96722 D15 2.94246 0.00243 0.00000 0.07624 0.07660 3.01907 D16 -0.08795 0.00229 0.00000 0.12121 0.12125 0.03330 D17 -2.80742 0.00171 0.00000 0.10807 0.10771 -2.69971 D18 0.00004 0.00050 0.00000 -0.02105 -0.02063 -0.02059 D19 0.43624 0.00085 0.00000 0.15117 0.15075 0.58699 D20 -3.03949 -0.00036 0.00000 0.02205 0.02241 -3.01707 D21 0.04720 -0.00093 0.00000 -0.03141 -0.03101 0.01619 D22 -3.08917 -0.00067 0.00000 -0.05438 -0.05424 3.13978 D23 3.07806 -0.00053 0.00000 -0.07794 -0.07792 3.00014 D24 -0.05831 -0.00027 0.00000 -0.10092 -0.10115 -0.15945 D25 1.17054 0.00487 0.00000 -0.12068 -0.12046 1.05008 D26 2.94938 0.00275 0.00000 -0.08771 -0.08787 2.86151 D27 -0.30093 0.00041 0.00000 -0.13474 -0.13467 -0.43559 D28 -1.85687 0.00464 0.00000 -0.07437 -0.07424 -1.93111 D29 -0.07803 0.00252 0.00000 -0.04140 -0.04165 -0.11968 D30 2.95485 0.00018 0.00000 -0.08844 -0.08845 2.86640 D31 0.02815 -0.00021 0.00000 -0.06062 -0.06072 -0.03258 D32 -3.11078 -0.00018 0.00000 -0.06474 -0.06496 3.10744 D33 -3.11891 -0.00048 0.00000 -0.03656 -0.03655 3.12773 D34 0.02535 -0.00046 0.00000 -0.04069 -0.04078 -0.01543 D35 -1.77285 -0.00094 0.00000 0.03690 0.03690 -1.73595 D36 -1.05354 0.00011 0.00000 0.02311 0.02335 -1.03019 D37 3.06998 0.00051 0.00000 0.03497 0.03471 3.10469 D38 1.10218 0.00034 0.00000 0.02013 0.02016 1.12234 Item Value Threshold Converged? Maximum Force 0.015984 0.000450 NO RMS Force 0.002467 0.000300 NO Maximum Displacement 0.428963 0.001800 NO RMS Displacement 0.112124 0.001200 NO Predicted change in Energy=-5.955821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540224 0.387711 -0.218115 2 6 0 0.648682 -0.156606 0.146859 3 6 0 1.749588 0.672996 0.616507 4 6 0 1.553199 2.113467 0.637417 5 6 0 0.266302 2.638329 0.212361 6 6 0 -0.741822 1.817627 -0.178381 7 1 0 -1.369386 -0.234072 -0.556680 8 1 0 0.809457 -1.233391 0.119183 9 1 0 0.136432 3.721045 0.236265 10 1 0 -1.715972 2.205969 -0.467060 11 8 0 3.682381 2.345950 -0.708498 12 16 0 4.103321 0.958702 -0.913390 13 8 0 5.391170 0.398396 -0.632323 14 6 0 2.620562 2.950719 0.873438 15 1 0 2.571423 4.008459 0.646917 16 1 0 3.508507 2.652678 1.417063 17 6 0 2.993858 0.119441 0.870210 18 1 0 3.696204 0.566661 1.570419 19 1 0 3.180274 -0.940911 0.746658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357566 0.000000 3 C 2.453818 1.456298 0.000000 4 C 2.844747 2.492394 1.453947 0.000000 5 C 2.429213 2.821732 2.495196 1.453360 0.000000 6 C 1.444604 2.436571 2.854672 2.453603 1.357404 7 H 1.090298 2.138590 3.453569 3.934248 3.393757 8 H 2.136208 1.089073 2.183000 3.467445 3.910744 9 H 3.431536 3.912361 3.469504 2.180014 1.090739 10 H 2.179545 3.398565 3.941348 3.451942 2.139616 11 O 4.680339 4.024643 2.879254 2.529616 3.550080 12 S 4.729899 3.781874 2.821750 3.200251 4.337185 13 O 5.945849 4.838010 3.859547 4.391325 5.656418 14 C 4.213202 3.751226 2.452067 1.376940 2.465188 15 H 4.851849 4.614624 3.435353 2.151248 2.716556 16 H 4.918954 4.205246 2.766555 2.172976 3.458815 17 C 3.707581 2.469674 1.385279 2.470998 3.770560 18 H 4.601978 3.440498 2.170384 2.802779 4.230881 19 H 4.066710 2.717324 2.160671 3.462445 4.646253 6 7 8 9 10 6 C 0.000000 7 H 2.178627 0.000000 8 H 3.435655 2.490539 0.000000 9 H 2.136881 4.305717 5.001311 0.000000 10 H 1.087710 2.466162 4.307049 2.494297 0.000000 11 O 4.487061 5.674496 4.663736 3.918830 5.405562 12 S 4.975278 5.612528 4.089134 4.968748 5.968170 13 O 6.311408 6.790497 4.921339 6.277477 7.335264 14 C 3.700790 5.301681 4.621232 2.677741 4.599686 15 H 4.056901 5.914194 5.555179 2.486046 4.782433 16 H 4.616064 6.001902 4.906210 3.729153 5.571772 17 C 4.235408 4.604224 2.676902 4.640940 5.322066 18 H 4.931459 5.552109 3.698591 4.939846 6.010848 19 H 4.883448 4.785155 2.469826 5.591002 5.945518 11 12 13 14 15 11 O 0.000000 12 S 1.464113 0.000000 13 O 2.592051 1.432305 0.000000 14 C 1.998932 3.059324 4.056839 0.000000 15 H 2.415641 3.752637 4.756048 1.082839 0.000000 16 H 2.154606 2.941831 3.581368 1.082960 1.819174 17 C 2.814911 2.261968 2.842979 2.855783 3.918261 18 H 2.891284 2.547302 2.784474 2.706755 3.736838 19 H 3.629469 2.686318 2.929743 3.933718 4.987676 16 17 18 19 16 H 0.000000 17 C 2.642196 0.000000 18 H 2.100051 1.087928 0.000000 19 H 3.670295 1.083680 1.793750 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 -2.683285 -1.163216 -0.426873 2 6 0 -1.507770 -1.554959 0.127823 3 6 0 -0.553451 -0.584330 0.645470 4 6 0 -0.876830 0.826356 0.506352 5 6 0 -2.139728 1.184120 -0.117627 6 6 0 -3.013294 0.238047 -0.547013 7 1 0 -3.404254 -1.889985 -0.802054 8 1 0 -1.250693 -2.609093 0.221588 9 1 0 -2.366314 2.246884 -0.211976 10 1 0 -3.972731 0.502717 -0.985813 11 8 0 1.378602 1.156235 -0.590534 12 16 0 1.942712 -0.194681 -0.611357 13 8 0 3.228133 -0.599432 -0.126211 14 6 0 0.073641 1.781884 0.788367 15 1 0 -0.038886 2.807121 0.458570 16 1 0 0.907285 1.619352 1.460248 17 6 0 0.691836 -0.988971 1.097710 18 1 0 1.256509 -0.417890 1.831603 19 1 0 0.985092 -2.032217 1.098242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0520714 0.7073898 0.6044759 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 339.0624800304 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999632 0.024775 -0.005014 -0.009824 Ang= 3.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.413910850449E-02 A.U. after 17 cycles NFock= 16 Conv=0.69D-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 -0.000342763 0.001767120 -0.000430535 2 6 0.001360181 0.000992780 0.001302267 3 6 -0.002190166 0.001912056 0.000960384 4 6 -0.006788272 -0.008979760 -0.000677553 5 6 0.001006621 0.000147722 0.001465484 6 6 -0.000369029 -0.001579105 0.000119276 7 1 -0.000102362 0.000033988 0.000276423 8 1 0.000156466 0.000079310 0.000135372 9 1 0.000042838 -0.000044893 -0.000156767 10 1 0.000175087 -0.000018824 -0.000393514 11 8 -0.004510791 0.010132036 0.002993271 12 16 -0.000837805 -0.005942150 0.005796605 13 8 0.002291671 -0.000465845 -0.000836858 14 6 0.009611003 -0.000024364 -0.009096009 15 1 0.000234797 0.001296107 0.000716442 16 1 0.000013956 0.001150893 0.003806050 17 6 0.002340832 0.000457917 -0.007401253 18 1 -0.000611434 -0.000269716 -0.000925340 19 1 -0.001480831 -0.000645271 0.002346257 ------------------------------------------------------------------- Cartesian Forces: Max 0.010132036 RMS 0.003302007 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 0.012384204 RMS 0.002680281 Search for a saddle point. Step number 24 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 7 8 9 10 12 13 16 17 18 19 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.17451 -0.00726 0.00658 0.00735 0.01157 Eigenvalues --- 0.01410 0.01867 0.02003 0.02360 0.02551 Eigenvalues --- 0.02716 0.02852 0.03026 0.03279 0.04036 Eigenvalues --- 0.04923 0.06439 0.07163 0.08585 0.09706 Eigenvalues --- 0.10921 0.11022 0.11118 0.11188 0.11707 Eigenvalues --- 0.13213 0.15144 0.15598 0.15838 0.16989 Eigenvalues --- 0.18159 0.23582 0.24266 0.24730 0.25317 Eigenvalues --- 0.25840 0.26389 0.26576 0.27665 0.28120 Eigenvalues --- 0.32442 0.37138 0.43632 0.49257 0.50526 Eigenvalues --- 0.52313 0.53131 0.53468 0.64538 0.70356 Eigenvalues --- 1.11058 Eigenvectors required to have negative eigenvalues: A19 R14 R13 A24 A21 1 -0.50651 -0.41175 0.32505 0.25208 -0.23480 R7 D25 D28 D17 A20 1 0.22105 -0.21900 -0.21564 0.17050 -0.16184 RFO step: Lambda0=1.354652108D-03 Lambda=-8.56576694D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.08980245 RMS(Int)= 0.00721582 Iteration 2 RMS(Cart)= 0.01218484 RMS(Int)= 0.00068683 Iteration 3 RMS(Cart)= 0.00013741 RMS(Int)= 0.00068219 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00068219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56543 -0.00004 0.00000 -0.00140 -0.00141 2.56402 R2 2.72991 -0.00236 0.00000 -0.00206 -0.00214 2.72777 R3 2.06036 -0.00003 0.00000 0.00033 0.00033 2.06069 R4 2.75200 -0.00173 0.00000 -0.00015 -0.00007 2.75193 R5 2.05805 -0.00006 0.00000 -0.00163 -0.00163 2.05642 R6 2.74756 -0.00201 0.00000 -0.02289 -0.02281 2.72475 R7 2.61780 -0.00069 0.00000 -0.01219 -0.01219 2.60561 R8 2.74645 -0.00052 0.00000 -0.00991 -0.00991 2.73654 R9 2.60204 0.00959 0.00000 0.02691 0.02691 2.62895 R10 2.56512 0.00000 0.00000 0.00141 0.00133 2.56646 R11 2.06120 -0.00005 0.00000 -0.00037 -0.00037 2.06083 R12 2.05547 -0.00006 0.00000 -0.00124 -0.00124 2.05423 R13 2.76677 0.00580 0.00000 -0.01329 -0.01329 2.75349 R14 3.77743 -0.00904 0.00000 -0.23173 -0.23173 3.54571 R15 2.70666 0.00208 0.00000 -0.00398 -0.00398 2.70268 R16 2.04627 0.00111 0.00000 0.00721 0.00721 2.05348 R17 2.04650 0.00161 0.00000 0.01037 0.01037 2.05687 R18 2.05589 -0.00110 0.00000 -0.00161 -0.00161 2.05428 R19 2.04786 0.00011 0.00000 -0.00646 -0.00646 2.04140 A1 2.10795 -0.00050 0.00000 0.00037 0.00032 2.10827 A2 2.11863 0.00030 0.00000 -0.00280 -0.00286 2.11577 A3 2.05658 0.00020 0.00000 0.00230 0.00224 2.05882 A4 2.11804 0.00067 0.00000 -0.00694 -0.00680 2.11124 A5 2.11634 -0.00010 0.00000 0.00367 0.00357 2.11991 A6 2.04860 -0.00056 0.00000 0.00303 0.00291 2.05152 A7 2.05659 0.00038 0.00000 0.00629 0.00599 2.06258 A8 2.10649 -0.00305 0.00000 0.01317 0.01241 2.11890 A9 2.11132 0.00252 0.00000 -0.02690 -0.02741 2.08391 A10 2.06370 -0.00099 0.00000 0.00435 0.00447 2.06817 A11 2.09460 0.00462 0.00000 -0.01737 -0.01750 2.07710 A12 2.11405 -0.00360 0.00000 0.01070 0.01058 2.12464 A13 2.12170 0.00096 0.00000 -0.00352 -0.00356 2.11815 A14 2.04598 -0.00045 0.00000 0.00572 0.00567 2.05164 A15 2.11536 -0.00051 0.00000 -0.00248 -0.00253 2.11283 A16 2.09756 -0.00050 0.00000 -0.00046 -0.00054 2.09702 A17 2.06131 0.00022 0.00000 0.00410 0.00413 2.06544 A18 2.12431 0.00028 0.00000 -0.00365 -0.00362 2.12069 A19 2.15332 -0.01238 0.00000 0.09349 0.09349 2.24681 A20 2.21643 -0.00011 0.00000 0.00282 0.00282 2.21924 A21 1.66308 0.00237 0.00000 0.06853 0.06732 1.73040 A22 2.12107 -0.00157 0.00000 0.00978 0.01010 2.13118 A23 2.15830 0.00189 0.00000 0.03092 0.02788 2.18618 A24 1.72550 0.00248 0.00000 -0.08203 -0.08207 1.64343 A25 1.44896 -0.00206 0.00000 0.07351 0.07124 1.52019 A26 1.99440 -0.00072 0.00000 -0.05036 -0.04995 1.94445 A27 2.13350 0.00022 0.00000 0.00181 0.00168 2.13518 A28 2.12307 -0.00140 0.00000 0.02555 0.02541 2.14849 A29 1.94395 0.00031 0.00000 -0.04311 -0.04326 1.90069 D1 0.02305 0.00004 0.00000 -0.01459 -0.01440 0.00865 D2 -3.14076 0.00088 0.00000 -0.02788 -0.02765 3.11477 D3 -3.12660 -0.00034 0.00000 -0.03446 -0.03436 3.12222 D4 -0.00723 0.00050 0.00000 -0.04775 -0.04761 -0.05484 D5 0.01299 -0.00069 0.00000 0.01450 0.01449 0.02748 D6 -3.12708 -0.00042 0.00000 0.02036 0.02030 -3.10678 D7 -3.12082 -0.00032 0.00000 0.03369 0.03384 -3.08698 D8 0.02229 -0.00005 0.00000 0.03956 0.03965 0.06194 D9 -0.03811 0.00107 0.00000 0.01452 0.01438 -0.02373 D10 -3.03903 0.00210 0.00000 0.07600 0.07661 -2.96242 D11 3.12488 0.00026 0.00000 0.02730 0.02711 -3.13120 D12 0.12395 0.00129 0.00000 0.08878 0.08934 0.21330 D13 0.01855 -0.00158 0.00000 -0.01407 -0.01415 0.00440 D14 -2.96722 -0.00150 0.00000 0.00155 0.00130 -2.96591 D15 3.01907 -0.00309 0.00000 -0.07234 -0.07179 2.94728 D16 0.03330 -0.00301 0.00000 -0.05671 -0.05634 -0.02304 D17 -2.69971 -0.00083 0.00000 -0.00416 -0.00399 -2.70370 D18 -0.02059 -0.00305 0.00000 -0.05661 -0.05639 -0.07698 D19 0.58699 0.00042 0.00000 0.05645 0.05623 0.64322 D20 -3.01707 -0.00180 0.00000 0.00399 0.00382 -3.01325 D21 0.01619 0.00102 0.00000 0.01498 0.01510 0.03129 D22 3.13978 0.00043 0.00000 -0.00261 -0.00258 3.13719 D23 3.00014 0.00171 0.00000 -0.00345 -0.00343 2.99671 D24 -0.15945 0.00112 0.00000 -0.02105 -0.02111 -0.18056 D25 1.05008 -0.00465 0.00000 0.05101 0.05178 1.10186 D26 2.86151 -0.00051 0.00000 -0.00007 0.00004 2.86155 D27 -0.43559 -0.00380 0.00000 -0.08373 -0.08442 -0.52001 D28 -1.93111 -0.00483 0.00000 0.06777 0.06842 -1.86269 D29 -0.11968 -0.00069 0.00000 0.01670 0.01668 -0.10300 D30 2.86640 -0.00398 0.00000 -0.06697 -0.06778 2.79862 D31 -0.03258 0.00012 0.00000 -0.01476 -0.01483 -0.04740 D32 3.10744 -0.00016 0.00000 -0.02083 -0.02082 3.08662 D33 3.12773 0.00074 0.00000 0.00345 0.00339 3.13112 D34 -0.01543 0.00046 0.00000 -0.00262 -0.00260 -0.01804 D35 -1.73595 -0.00294 0.00000 -0.13271 -0.13271 -1.86867 D36 -1.03019 -0.00313 0.00000 0.11222 0.10917 -0.92102 D37 3.10469 -0.00262 0.00000 0.10261 0.10254 -3.07596 D38 1.12234 -0.00149 0.00000 0.13973 0.14285 1.26519 Item Value Threshold Converged? Maximum Force 0.012384 0.000450 NO RMS Force 0.002680 0.000300 NO Maximum Displacement 0.504500 0.001800 NO RMS Displacement 0.092082 0.001200 NO Predicted change in Energy=-2.009070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553306 0.378116 -0.217489 2 6 0 0.610012 -0.178719 0.203922 3 6 0 1.710997 0.650888 0.673262 4 6 0 1.542537 2.082700 0.650092 5 6 0 0.288554 2.623137 0.167924 6 6 0 -0.727725 1.811006 -0.222053 7 1 0 -1.373851 -0.238015 -0.586558 8 1 0 0.744448 -1.258142 0.235205 9 1 0 0.176198 3.707854 0.161019 10 1 0 -1.687496 2.213034 -0.536536 11 8 0 3.703698 2.404784 -0.579224 12 16 0 4.106222 1.071660 -1.007992 13 8 0 5.406066 0.485093 -0.899293 14 6 0 2.645524 2.895754 0.890382 15 1 0 2.648984 3.953226 0.640267 16 1 0 3.494470 2.633391 1.519015 17 6 0 2.962363 0.120259 0.904958 18 1 0 3.665744 0.571625 1.600125 19 1 0 3.180516 -0.934478 0.821825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356820 0.000000 3 C 2.448450 1.456260 0.000000 4 C 2.837403 2.486501 1.441875 0.000000 5 C 2.428454 2.820466 2.483643 1.448114 0.000000 6 C 1.443473 2.435159 2.845141 2.447150 1.358110 7 H 1.090470 2.136373 3.448707 3.926874 3.393969 8 H 2.136922 1.088212 2.184148 3.459812 3.908541 9 H 3.429664 3.910944 3.458763 2.178807 1.090542 10 H 2.180620 3.398133 3.931115 3.443572 2.137573 11 O 4.728670 4.105935 2.935257 2.507105 3.502731 12 S 4.776725 3.905851 2.956479 3.216197 4.285377 13 O 5.999200 4.965869 4.019198 4.458676 5.647930 14 C 4.218813 3.750589 2.441292 1.391178 2.480237 15 H 4.875634 4.628258 3.433125 2.173290 2.750250 16 H 4.948352 4.237632 2.797569 2.206429 3.479001 17 C 3.699500 2.472730 1.378828 2.435578 3.735890 18 H 4.597994 3.442368 2.164808 2.773792 4.203013 19 H 4.092005 2.749630 2.166781 3.437416 4.631162 6 7 8 9 10 6 C 0.000000 7 H 2.179181 0.000000 8 H 3.434537 2.490611 0.000000 9 H 2.135850 4.304812 4.998952 0.000000 10 H 1.087054 2.471542 4.308016 2.488860 0.000000 11 O 4.485271 5.724155 4.778858 3.832651 5.394772 12 S 4.952916 5.650138 4.274932 4.874546 5.923865 13 O 6.311900 6.825537 5.104570 6.233937 7.309992 14 C 3.713893 5.306339 4.614997 2.699824 4.612728 15 H 4.090827 5.937575 5.563244 2.530723 4.818526 16 H 4.640535 6.031497 4.935059 3.742934 5.590595 17 C 4.212544 4.599536 2.695868 4.602934 5.298943 18 H 4.915178 5.552893 3.707428 4.907534 5.993056 19 H 4.888938 4.817765 2.526521 5.569007 5.953950 11 12 13 14 15 11 O 0.000000 12 S 1.457082 0.000000 13 O 2.585674 1.430199 0.000000 14 C 1.876307 3.010778 4.078580 0.000000 15 H 2.235453 3.625427 4.690382 1.086654 0.000000 16 H 2.121001 3.032986 3.757339 1.088449 1.796944 17 C 2.823372 2.423418 3.059429 2.793559 3.854854 18 H 2.848066 2.691901 3.046851 2.635557 3.659283 19 H 3.658870 2.868754 3.151270 3.868021 4.919871 16 17 18 19 16 H 0.000000 17 C 2.641218 0.000000 18 H 2.070457 1.087076 0.000000 19 H 3.648880 1.080264 1.763389 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 -2.723822 -1.096849 -0.481308 2 6 0 -1.611538 -1.540828 0.156398 3 6 0 -0.638176 -0.606067 0.703648 4 6 0 -0.873323 0.805033 0.523361 5 6 0 -2.065024 1.221807 -0.185993 6 6 0 -2.967739 0.316506 -0.644249 7 1 0 -3.446428 -1.792982 -0.908350 8 1 0 -1.429026 -2.603000 0.307011 9 1 0 -2.229720 2.292703 -0.309842 10 1 0 -3.887555 0.628535 -1.132369 11 8 0 1.430666 1.160097 -0.399208 12 16 0 1.960638 -0.175890 -0.638696 13 8 0 3.256774 -0.666991 -0.286104 14 6 0 0.137710 1.704213 0.846878 15 1 0 0.125722 2.734977 0.503080 16 1 0 0.893265 1.550387 1.615120 17 6 0 0.588564 -1.034304 1.165049 18 1 0 1.154225 -0.482097 1.911259 19 1 0 0.869874 -2.076193 1.213016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0103561 0.6947639 0.6018457 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 338.3236672150 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.013588 0.004601 0.011868 Ang= -2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873682064253E-03 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 1.0000 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 -0.001287857 0.001392932 -0.002118202 2 6 0.000822857 0.000310439 0.003317380 3 6 0.003077678 -0.002460902 -0.006675562 4 6 -0.001109508 0.002495425 0.001148993 5 6 0.001076131 0.001951910 0.003779834 6 6 -0.001335111 -0.001753510 -0.000480253 7 1 -0.000617177 0.000321689 0.001311031 8 1 0.000718505 0.000068040 -0.000700757 9 1 0.000429559 -0.000004487 -0.000384070 10 1 0.000105439 -0.000340876 -0.000931409 11 8 -0.007216809 0.017528456 0.000494350 12 16 -0.000345370 -0.016316641 0.014928242 13 8 -0.002861045 -0.000874367 -0.000100464 14 6 0.008786921 0.003438232 -0.009155830 15 1 -0.003661934 0.001069740 0.001125379 16 1 -0.003790308 -0.002475334 0.003368789 17 6 0.009313151 -0.006120612 -0.001736417 18 1 0.000408590 0.002181421 -0.005383133 19 1 -0.002513710 -0.000411555 -0.001807900 ------------------------------------------------------------------- Cartesian Forces: Max 0.017528456 RMS 0.004896746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057451863 RMS 0.008766593 Search for a saddle point. Step number 25 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 18 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.24341 0.00496 0.00680 0.00710 0.01222 Eigenvalues --- 0.01505 0.01926 0.02158 0.02546 0.02646 Eigenvalues --- 0.02801 0.02903 0.03032 0.03280 0.04372 Eigenvalues --- 0.06445 0.07150 0.08422 0.08768 0.09745 Eigenvalues --- 0.10919 0.11024 0.11118 0.11644 0.12232 Eigenvalues --- 0.13240 0.15170 0.15585 0.15812 0.16950 Eigenvalues --- 0.21788 0.23645 0.24332 0.24728 0.25367 Eigenvalues --- 0.25841 0.26388 0.26575 0.27708 0.28120 Eigenvalues --- 0.32477 0.37797 0.43741 0.49249 0.50834 Eigenvalues --- 0.52402 0.53312 0.53941 0.64592 0.70408 Eigenvalues --- 1.10993 Eigenvectors required to have negative eigenvalues: R14 A19 R13 D19 R7 1 0.64265 0.37594 -0.26981 -0.21070 -0.18562 D25 D27 A24 A21 D17 1 0.18172 0.16860 -0.16731 0.15838 -0.14997 RFO step: Lambda0=1.115102183D-02 Lambda=-1.57275633D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.05651576 RMS(Int)= 0.00690125 Iteration 2 RMS(Cart)= 0.00917933 RMS(Int)= 0.00036422 Iteration 3 RMS(Cart)= 0.00001515 RMS(Int)= 0.00036395 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00036395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56402 0.00231 0.00000 -0.00336 -0.00338 2.56064 R2 2.72777 -0.00092 0.00000 0.00592 0.00582 2.73359 R3 2.06069 -0.00016 0.00000 -0.00045 -0.00045 2.06024 R4 2.75193 -0.00085 0.00000 0.00569 0.00577 2.75770 R5 2.05642 0.00000 0.00000 0.00132 0.00132 2.05774 R6 2.72475 0.00651 0.00000 0.02155 0.02164 2.74639 R7 2.60561 0.00672 0.00000 -0.00740 -0.00740 2.59820 R8 2.73654 -0.00075 0.00000 0.01324 0.01326 2.74980 R9 2.62895 -0.00398 0.00000 -0.02436 -0.02436 2.60458 R10 2.56646 0.00198 0.00000 -0.00508 -0.00515 2.56130 R11 2.06083 -0.00005 0.00000 0.00008 0.00008 2.06090 R12 2.05423 0.00005 0.00000 0.00081 0.00081 2.05504 R13 2.75349 0.01048 0.00000 -0.00008 -0.00008 2.75340 R14 3.54571 -0.01797 0.00000 0.26037 0.26037 3.80608 R15 2.70268 -0.00225 0.00000 -0.00241 -0.00241 2.70027 R16 2.05348 0.00077 0.00000 -0.00298 -0.00298 2.05050 R17 2.05687 -0.00041 0.00000 -0.00540 -0.00540 2.05147 R18 2.05428 -0.00227 0.00000 -0.00341 -0.00341 2.05086 R19 2.04140 0.00003 0.00000 0.00287 0.00287 2.04427 A1 2.10827 0.00051 0.00000 0.00042 0.00033 2.10860 A2 2.11577 0.00012 0.00000 0.00400 0.00396 2.11973 A3 2.05882 -0.00066 0.00000 -0.00394 -0.00398 2.05483 A4 2.11124 0.00098 0.00000 0.00724 0.00736 2.11860 A5 2.11991 0.00006 0.00000 -0.00044 -0.00052 2.11939 A6 2.05152 -0.00097 0.00000 -0.00645 -0.00654 2.04498 A7 2.06258 -0.00211 0.00000 -0.00731 -0.00752 2.05506 A8 2.11890 -0.00431 0.00000 -0.00991 -0.01055 2.10834 A9 2.08391 0.00580 0.00000 0.02703 0.02653 2.11044 A10 2.06817 0.00080 0.00000 -0.00384 -0.00381 2.06436 A11 2.07710 -0.00477 0.00000 0.02225 0.02200 2.09910 A12 2.12464 0.00358 0.00000 -0.01314 -0.01343 2.11120 A13 2.11815 -0.00028 0.00000 0.00357 0.00355 2.12170 A14 2.05164 -0.00012 0.00000 -0.00652 -0.00657 2.04507 A15 2.11283 0.00035 0.00000 0.00348 0.00342 2.11625 A16 2.09702 0.00010 0.00000 0.00068 0.00059 2.09761 A17 2.06544 -0.00048 0.00000 -0.00517 -0.00513 2.06032 A18 2.12069 0.00038 0.00000 0.00452 0.00456 2.12525 A19 2.24681 -0.05745 0.00000 -0.09103 -0.09103 2.15578 A20 2.21924 0.00474 0.00000 0.01834 0.01834 2.23759 A21 1.73040 -0.02488 0.00000 -0.04137 -0.04170 1.68870 A22 2.13118 0.00064 0.00000 0.00045 0.00049 2.13167 A23 2.18618 -0.00260 0.00000 -0.01148 -0.01289 2.17328 A24 1.64343 0.02460 0.00000 0.05520 0.05523 1.69866 A25 1.52019 0.00030 0.00000 -0.05289 -0.05371 1.46649 A26 1.94445 0.00272 0.00000 0.02102 0.02124 1.96569 A27 2.13518 0.00215 0.00000 0.00906 0.00841 2.14359 A28 2.14849 -0.00343 0.00000 -0.01464 -0.01529 2.13319 A29 1.90069 0.00282 0.00000 0.03574 0.03504 1.93573 D1 0.00865 0.00082 0.00000 0.00646 0.00660 0.01525 D2 3.11477 0.00310 0.00000 0.01824 0.01844 3.13321 D3 3.12222 -0.00040 0.00000 0.02710 0.02716 -3.13381 D4 -0.05484 0.00188 0.00000 0.03889 0.03900 -0.01584 D5 0.02748 -0.00184 0.00000 -0.02216 -0.02221 0.00527 D6 -3.10678 -0.00159 0.00000 -0.02608 -0.02620 -3.13299 D7 -3.08698 -0.00066 0.00000 -0.04227 -0.04215 -3.12913 D8 0.06194 -0.00041 0.00000 -0.04619 -0.04614 0.01580 D9 -0.02373 0.00256 0.00000 0.01125 0.01110 -0.01263 D10 -2.96242 0.00535 0.00000 -0.04712 -0.04661 -3.00903 D11 -3.13120 0.00035 0.00000 -0.00019 -0.00037 -3.13156 D12 0.21330 0.00314 0.00000 -0.05857 -0.05807 0.15522 D13 0.00440 -0.00484 0.00000 -0.01355 -0.01353 -0.00913 D14 -2.96591 -0.00271 0.00000 -0.04593 -0.04627 -3.01219 D15 2.94728 -0.00875 0.00000 0.03930 0.03981 2.98709 D16 -0.02304 -0.00663 0.00000 0.00692 0.00707 -0.01597 D17 -2.70370 -0.00600 0.00000 -0.04877 -0.04868 -2.75238 D18 -0.07698 -0.00144 0.00000 0.03469 0.03501 -0.04197 D19 0.64322 -0.00226 0.00000 -0.10387 -0.10419 0.53903 D20 -3.01325 0.00230 0.00000 -0.02041 -0.02050 -3.03375 D21 0.03129 0.00394 0.00000 -0.00181 -0.00164 0.02964 D22 3.13719 0.00264 0.00000 0.01502 0.01510 -3.13090 D23 2.99671 0.00089 0.00000 0.03515 0.03499 3.03170 D24 -0.18056 -0.00041 0.00000 0.05198 0.05173 -0.12884 D25 1.10186 -0.02249 0.00000 -0.01217 -0.01177 1.09009 D26 2.86155 -0.00910 0.00000 0.02727 0.02734 2.88890 D27 -0.52001 -0.00453 0.00000 0.08533 0.08511 -0.43490 D28 -1.86269 -0.01997 0.00000 -0.04674 -0.04651 -1.90920 D29 -0.10300 -0.00658 0.00000 -0.00730 -0.00740 -0.11040 D30 2.79862 -0.00201 0.00000 0.05076 0.05037 2.84899 D31 -0.04740 -0.00059 0.00000 0.01955 0.01942 -0.02798 D32 3.08662 -0.00086 0.00000 0.02356 0.02352 3.11014 D33 3.13112 0.00076 0.00000 0.00234 0.00220 3.13332 D34 -0.01804 0.00050 0.00000 0.00634 0.00631 -0.01173 D35 -1.86867 0.00196 0.00000 0.03675 0.03675 -1.83192 D36 -0.92102 0.00000 0.00000 -0.04703 -0.04841 -0.96943 D37 -3.07596 -0.00178 0.00000 -0.05278 -0.05296 -3.12893 D38 1.26519 -0.00388 0.00000 -0.06935 -0.06778 1.19741 Item Value Threshold Converged? Maximum Force 0.057452 0.000450 NO RMS Force 0.008767 0.000300 NO Maximum Displacement 0.258167 0.001800 NO RMS Displacement 0.056368 0.001200 NO Predicted change in Energy=-2.888520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552037 0.379780 -0.206911 2 6 0 0.623405 -0.170100 0.183057 3 6 0 1.737320 0.657880 0.633871 4 6 0 1.551303 2.099252 0.636439 5 6 0 0.275629 2.630543 0.180597 6 6 0 -0.735110 1.814702 -0.206540 7 1 0 -1.387343 -0.238164 -0.537084 8 1 0 0.769602 -1.249096 0.194056 9 1 0 0.159210 3.714893 0.180321 10 1 0 -1.699501 2.207225 -0.520376 11 8 0 3.742311 2.399887 -0.674441 12 16 0 4.133993 1.024460 -0.953273 13 8 0 5.411554 0.413457 -0.762677 14 6 0 2.612954 2.936304 0.904600 15 1 0 2.576772 4.000098 0.693820 16 1 0 3.487990 2.654478 1.482004 17 6 0 2.971877 0.104445 0.878735 18 1 0 3.707419 0.570550 1.526450 19 1 0 3.156610 -0.957423 0.786204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355030 0.000000 3 C 2.454671 1.459312 0.000000 4 C 2.844620 2.493293 1.453328 0.000000 5 C 2.429223 2.822154 2.496677 1.455131 0.000000 6 C 1.446554 2.436552 2.856123 2.453419 1.355383 7 H 1.090232 2.136900 3.455076 3.933994 3.392642 8 H 2.135589 1.088912 2.183226 3.466727 3.910983 9 H 3.432025 3.912627 3.470081 2.180886 1.090582 10 H 2.180479 3.397408 3.942651 3.452189 2.138153 11 O 4.768735 4.131308 2.960786 2.570856 3.578013 12 S 4.788689 3.878459 2.897835 3.217553 4.330373 13 O 5.989526 4.915417 3.938284 4.438577 5.673003 14 C 4.217634 3.758813 2.455860 1.378285 2.465920 15 H 4.869031 4.633258 3.446549 2.160578 2.726599 16 H 4.934420 4.227452 2.787576 2.184951 3.466049 17 C 3.697621 2.464683 1.374911 2.460892 3.760096 18 H 4.602597 3.444475 2.164628 2.788886 4.222804 19 H 4.065519 2.720439 2.155642 3.455821 4.641154 6 7 8 9 10 6 C 0.000000 7 H 2.179203 0.000000 8 H 3.436786 2.491779 0.000000 9 H 2.135460 4.305015 5.001395 0.000000 10 H 1.087482 2.465289 4.307324 2.493761 0.000000 11 O 4.539677 5.769881 4.786059 3.911326 5.447400 12 S 4.989013 5.679136 4.219544 4.931771 5.967912 13 O 6.328843 6.833777 5.022663 6.275018 7.337807 14 C 3.701642 5.306419 4.628218 2.674255 4.599933 15 H 4.068804 5.932302 5.574018 2.487897 4.793243 16 H 4.625037 6.017721 4.928117 3.728221 5.578496 17 C 4.224281 4.596164 2.674112 4.629709 5.310458 18 H 4.928208 5.555969 3.703668 4.928361 6.008576 19 H 4.880133 4.787059 2.476595 5.584087 5.941713 11 12 13 14 15 11 O 0.000000 12 S 1.457039 0.000000 13 O 2.596164 1.428921 0.000000 14 C 2.014091 3.069267 4.120284 0.000000 15 H 2.406511 3.740625 4.798059 1.085078 0.000000 16 H 2.186264 3.000809 3.709565 1.085591 1.806168 17 C 2.876626 2.356522 2.956645 2.854632 3.920002 18 H 2.862099 2.556761 2.858121 2.679803 3.705865 19 H 3.707837 2.812280 3.059921 3.933280 4.992170 16 17 18 19 16 H 0.000000 17 C 2.670763 0.000000 18 H 2.095920 1.085270 0.000000 19 H 3.693207 1.081782 1.784953 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 -2.719110 -1.128549 -0.454710 2 6 0 -1.575737 -1.551677 0.136702 3 6 0 -0.595822 -0.605611 0.660455 4 6 0 -0.878337 0.812341 0.512948 5 6 0 -2.110129 1.203980 -0.155418 6 6 0 -2.997966 0.283060 -0.603429 7 1 0 -3.455247 -1.834459 -0.839936 8 1 0 -1.359214 -2.611602 0.260817 9 1 0 -2.299123 2.272416 -0.265389 10 1 0 -3.932906 0.572413 -1.077539 11 8 0 1.450135 1.185555 -0.510885 12 16 0 1.970278 -0.171569 -0.613979 13 8 0 3.246836 -0.662536 -0.200255 14 6 0 0.075136 1.749314 0.848569 15 1 0 -0.003484 2.787638 0.543448 16 1 0 0.877045 1.582989 1.561159 17 6 0 0.626668 -1.038644 1.116943 18 1 0 1.229802 -0.467346 1.815268 19 1 0 0.894701 -2.086380 1.142594 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0127965 0.6945763 0.5959847 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 337.7513596632 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.003427 -0.000785 -0.005317 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.363598517083E-02 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000593030 0.000573447 -0.000608467 2 6 0.000578326 0.000087195 0.000927161 3 6 0.000801863 -0.000654923 -0.001605785 4 6 0.001014949 0.001386848 0.001313558 5 6 0.000613386 0.000707306 0.000947815 6 6 -0.000534690 -0.000659387 -0.000038547 7 1 -0.000163051 0.000065401 0.000355387 8 1 0.000173603 -0.000002683 -0.000190922 9 1 0.000118245 0.000016486 -0.000125687 10 1 0.000044611 -0.000070527 -0.000350034 11 8 -0.002397754 0.004331132 0.000777282 12 16 -0.000570298 -0.004043744 0.004561718 13 8 -0.000459071 -0.000204465 -0.000050398 14 6 0.001669160 0.000592644 -0.003517769 15 1 -0.001107301 -0.000203373 0.000100268 16 1 -0.001324902 -0.001053359 0.000545564 17 6 0.002937065 -0.001106771 -0.001775024 18 1 0.000068317 0.000510789 -0.001024242 19 1 -0.000869429 -0.000272017 -0.000241875 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561718 RMS 0.001398451 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 0.015542825 RMS 0.002504809 Search for a saddle point. Step number 26 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 10 12 13 15 17 18 19 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.16994 -0.01062 0.00630 0.00830 0.01239 Eigenvalues --- 0.01558 0.01892 0.02121 0.02521 0.02604 Eigenvalues --- 0.02776 0.02928 0.03033 0.03240 0.04421 Eigenvalues --- 0.06419 0.07172 0.08392 0.08812 0.09737 Eigenvalues --- 0.10922 0.11024 0.11123 0.11614 0.12096 Eigenvalues --- 0.13194 0.15199 0.15606 0.15836 0.17026 Eigenvalues --- 0.21658 0.23611 0.24291 0.24734 0.25340 Eigenvalues --- 0.25858 0.26391 0.26577 0.27718 0.28121 Eigenvalues --- 0.32274 0.37656 0.43841 0.49281 0.50719 Eigenvalues --- 0.52445 0.53323 0.54442 0.64642 0.70510 Eigenvalues --- 1.11096 Eigenvectors required to have negative eigenvalues: R14 A19 R13 D19 R7 1 0.61502 0.37659 -0.27258 -0.21914 -0.18650 A24 D17 D38 A21 A20 1 -0.17168 -0.16167 -0.14240 0.13901 0.13124 RFO step: Lambda0=1.224581358D-03 Lambda=-1.06363370D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12504205 RMS(Int)= 0.02044737 Iteration 2 RMS(Cart)= 0.03475013 RMS(Int)= 0.00144515 Iteration 3 RMS(Cart)= 0.00203131 RMS(Int)= 0.00046409 Iteration 4 RMS(Cart)= 0.00000639 RMS(Int)= 0.00046407 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56064 0.00092 0.00000 0.00595 0.00587 2.56651 R2 2.73359 -0.00030 0.00000 -0.00745 -0.00722 2.72637 R3 2.06024 -0.00002 0.00000 0.00046 0.00046 2.06070 R4 2.75770 -0.00032 0.00000 -0.01415 -0.01447 2.74323 R5 2.05774 0.00002 0.00000 -0.00050 -0.00050 2.05724 R6 2.74639 0.00148 0.00000 -0.02402 -0.02425 2.72214 R7 2.59820 0.00173 0.00000 0.03718 0.03718 2.63539 R8 2.74980 -0.00031 0.00000 -0.01217 -0.01207 2.73773 R9 2.60458 -0.00311 0.00000 0.04146 0.04146 2.64604 R10 2.56130 0.00068 0.00000 0.00534 0.00565 2.56696 R11 2.06090 0.00000 0.00000 -0.00061 -0.00061 2.06029 R12 2.05504 0.00004 0.00000 0.00004 0.00004 2.05508 R13 2.75340 0.00287 0.00000 0.02397 0.02397 2.77737 R14 3.80608 -0.00609 0.00000 -0.11698 -0.11698 3.68910 R15 2.70027 -0.00033 0.00000 0.01796 0.01796 2.71823 R16 2.05050 -0.00018 0.00000 -0.00245 -0.00245 2.04806 R17 2.05147 -0.00050 0.00000 0.00269 0.00269 2.05416 R18 2.05086 -0.00035 0.00000 0.00575 0.00575 2.05661 R19 2.04427 0.00014 0.00000 0.00088 0.00088 2.04515 A1 2.10860 0.00014 0.00000 -0.00016 -0.00084 2.10777 A2 2.11973 0.00002 0.00000 -0.00392 -0.00361 2.11611 A3 2.05483 -0.00016 0.00000 0.00416 0.00446 2.05929 A4 2.11860 0.00027 0.00000 -0.00808 -0.00928 2.10932 A5 2.11939 -0.00001 0.00000 -0.00284 -0.00226 2.11713 A6 2.04498 -0.00024 0.00000 0.01108 0.01167 2.05665 A7 2.05506 -0.00069 0.00000 0.00835 0.00647 2.06153 A8 2.10834 -0.00094 0.00000 0.01349 0.01377 2.12211 A9 2.11044 0.00149 0.00000 -0.01471 -0.01448 2.09596 A10 2.06436 0.00049 0.00000 0.00607 0.00510 2.06946 A11 2.09910 -0.00131 0.00000 -0.01858 -0.01812 2.08098 A12 2.11120 0.00071 0.00000 0.01306 0.01356 2.12476 A13 2.12170 -0.00017 0.00000 -0.00662 -0.00704 2.11466 A14 2.04507 0.00002 0.00000 0.00720 0.00739 2.05246 A15 2.11625 0.00015 0.00000 -0.00041 -0.00022 2.11603 A16 2.09761 -0.00006 0.00000 -0.00012 -0.00039 2.09722 A17 2.06032 -0.00008 0.00000 0.00353 0.00361 2.06393 A18 2.12525 0.00014 0.00000 -0.00336 -0.00328 2.12197 A19 2.15578 -0.01554 0.00000 0.02946 0.02946 2.18524 A20 2.23759 0.00097 0.00000 -0.06213 -0.06213 2.17546 A21 1.68870 -0.00723 0.00000 -0.00458 -0.00461 1.68409 A22 2.13167 0.00020 0.00000 -0.00747 -0.00747 2.12420 A23 2.17328 -0.00108 0.00000 -0.01719 -0.01720 2.15609 A24 1.69866 0.00712 0.00000 0.00329 0.00327 1.70192 A25 1.46649 -0.00034 0.00000 0.00277 0.00273 1.46922 A26 1.96569 0.00109 0.00000 0.02465 0.02465 1.99034 A27 2.14359 0.00044 0.00000 -0.02880 -0.03035 2.11323 A28 2.13319 -0.00113 0.00000 -0.00496 -0.00651 2.12669 A29 1.93573 0.00084 0.00000 -0.00213 -0.00388 1.93185 D1 0.01525 0.00029 0.00000 0.06607 0.06566 0.08091 D2 3.13321 0.00096 0.00000 0.07421 0.07399 -3.07598 D3 -3.13381 -0.00013 0.00000 0.07933 0.07897 -3.05483 D4 -0.01584 0.00054 0.00000 0.08748 0.08730 0.07146 D5 0.00527 -0.00055 0.00000 -0.00070 -0.00097 0.00430 D6 -3.13299 -0.00055 0.00000 -0.01627 -0.01635 3.13385 D7 -3.12913 -0.00014 0.00000 -0.01345 -0.01382 3.14023 D8 0.01580 -0.00014 0.00000 -0.02902 -0.02920 -0.01340 D9 -0.01263 0.00072 0.00000 -0.11649 -0.11623 -0.12886 D10 -3.00903 0.00170 0.00000 -0.17022 -0.17043 3.10373 D11 -3.13156 0.00008 0.00000 -0.12414 -0.12411 3.02751 D12 0.15522 0.00105 0.00000 -0.17787 -0.17830 -0.02308 D13 -0.00913 -0.00145 0.00000 0.10192 0.10226 0.09313 D14 -3.01219 -0.00058 0.00000 0.09642 0.09679 -2.91540 D15 2.98709 -0.00264 0.00000 0.15819 0.15805 -3.13805 D16 -0.01597 -0.00177 0.00000 0.15269 0.15258 0.13661 D17 -2.75238 -0.00140 0.00000 0.10501 0.10446 -2.64792 D18 -0.04197 -0.00075 0.00000 0.00005 0.00020 -0.04178 D19 0.53903 -0.00020 0.00000 0.04754 0.04740 0.58643 D20 -3.03375 0.00045 0.00000 -0.05741 -0.05686 -3.09061 D21 0.02964 0.00124 0.00000 -0.04206 -0.04183 -0.01218 D22 -3.13090 0.00085 0.00000 -0.03172 -0.03163 3.12066 D23 3.03170 0.00020 0.00000 -0.03914 -0.03885 2.99285 D24 -0.12884 -0.00019 0.00000 -0.02880 -0.02866 -0.15750 D25 1.09009 -0.00678 0.00000 -0.06420 -0.06427 1.02582 D26 2.88890 -0.00296 0.00000 -0.06530 -0.06536 2.82354 D27 -0.43490 -0.00132 0.00000 -0.06295 -0.06303 -0.49793 D28 -1.90920 -0.00586 0.00000 -0.06920 -0.06913 -1.97833 D29 -0.11040 -0.00204 0.00000 -0.07030 -0.07022 -0.18062 D30 2.84899 -0.00041 0.00000 -0.06795 -0.06789 2.78110 D31 -0.02798 -0.00023 0.00000 -0.01065 -0.01060 -0.03859 D32 3.11014 -0.00024 0.00000 0.00553 0.00531 3.11545 D33 3.13332 0.00018 0.00000 -0.02149 -0.02125 3.11208 D34 -0.01173 0.00017 0.00000 -0.00531 -0.00533 -0.01707 D35 -1.83192 0.00027 0.00000 0.34409 0.34409 -1.48783 D36 -0.96943 -0.00024 0.00000 -0.25657 -0.25658 -1.22601 D37 -3.12893 -0.00038 0.00000 -0.24853 -0.24852 2.90573 D38 1.19741 -0.00102 0.00000 -0.27349 -0.27350 0.92391 Item Value Threshold Converged? Maximum Force 0.015543 0.000450 NO RMS Force 0.002505 0.000300 NO Maximum Displacement 0.634707 0.001800 NO RMS Displacement 0.145171 0.001200 NO Predicted change in Energy=-3.420832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589608 0.396452 -0.194507 2 6 0 0.621561 -0.156133 0.074302 3 6 0 1.722016 0.659696 0.554638 4 6 0 1.545153 2.088995 0.583867 5 6 0 0.245642 2.633377 0.246564 6 6 0 -0.786246 1.822912 -0.104911 7 1 0 -1.442498 -0.220881 -0.478444 8 1 0 0.796107 -1.223615 -0.048841 9 1 0 0.123917 3.715814 0.293203 10 1 0 -1.770944 2.222378 -0.336129 11 8 0 3.663855 2.292463 -0.779745 12 16 0 4.280585 0.965455 -0.916759 13 8 0 5.587186 0.616446 -0.426805 14 6 0 2.661269 2.912306 0.776421 15 1 0 2.642592 3.965770 0.522546 16 1 0 3.545274 2.605801 1.329765 17 6 0 2.958457 0.101431 0.877787 18 1 0 3.603323 0.559061 1.625547 19 1 0 3.136315 -0.964555 0.820349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358138 0.000000 3 C 2.444201 1.451654 0.000000 4 C 2.833332 2.480581 1.440497 0.000000 5 C 2.428173 2.819993 2.483950 1.448742 0.000000 6 C 1.442735 2.435295 2.842438 2.445534 1.358375 7 H 1.090478 2.137770 3.443373 3.923021 3.394443 8 H 2.136829 1.088645 2.183656 3.454674 3.907258 9 H 3.430036 3.909929 3.458631 2.179664 1.090258 10 H 2.179362 3.398507 3.928894 3.443934 2.138942 11 O 4.693540 3.997571 2.866574 2.527793 3.585208 12 S 4.956227 3.953304 2.967283 3.316143 4.518412 13 O 6.185074 5.050288 3.988062 4.419037 5.749220 14 C 4.223793 3.750827 2.450640 1.400226 2.488735 15 H 4.868400 4.612546 3.431999 2.174952 2.756230 16 H 4.929694 4.213380 2.777124 2.196346 3.472989 17 C 3.718281 2.484554 1.394586 2.456466 3.764114 18 H 4.573807 3.436389 2.167093 2.768006 4.180718 19 H 4.094481 2.744835 2.170031 3.451361 4.650842 6 7 8 9 10 6 C 0.000000 7 H 2.178826 0.000000 8 H 3.433411 2.490258 0.000000 9 H 2.137749 4.306584 4.996678 0.000000 10 H 1.087504 2.469341 4.306640 2.493373 0.000000 11 O 4.525404 5.699344 4.595760 3.963371 5.453325 12 S 5.202606 5.861159 4.205579 5.128973 6.207897 13 O 6.494599 7.079565 5.146175 6.322325 7.531886 14 C 3.721410 5.313422 4.611478 2.705047 4.621502 15 H 4.091757 5.934475 5.537663 2.541416 4.822452 16 H 4.629609 6.011458 4.911507 3.743297 5.584299 17 C 4.236979 4.616454 2.700027 4.630347 5.323461 18 H 4.884683 5.522264 3.723167 4.883287 5.957981 19 H 4.900262 4.817202 2.509816 5.590910 5.964492 11 12 13 14 15 11 O 0.000000 12 S 1.469721 0.000000 13 O 2.575422 1.438426 0.000000 14 C 1.952188 3.046190 3.908927 0.000000 15 H 2.353487 3.708977 4.559592 1.083784 0.000000 16 H 2.135949 2.877202 3.348504 1.087014 1.820976 17 C 2.836480 2.390597 2.979500 2.828359 3.893467 18 H 2.965430 2.662171 2.855022 2.673246 3.707463 19 H 3.666984 2.837576 3.172023 3.906104 4.963926 16 17 18 19 16 H 0.000000 17 C 2.611610 0.000000 18 H 2.068817 1.088311 0.000000 19 H 3.629628 1.082248 1.785454 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 -2.802101 -1.082154 -0.431983 2 6 0 -1.599518 -1.535080 0.007552 3 6 0 -0.616820 -0.621179 0.561077 4 6 0 -0.884359 0.792101 0.483008 5 6 0 -2.165830 1.227150 -0.034116 6 6 0 -3.096239 0.330133 -0.452304 7 1 0 -3.575160 -1.770876 -0.774303 8 1 0 -1.345586 -2.593039 -0.029702 9 1 0 -2.359250 2.299593 -0.067537 10 1 0 -4.069356 0.648091 -0.819197 11 8 0 1.364704 1.068401 -0.637308 12 16 0 2.074595 -0.218412 -0.621647 13 8 0 3.332801 -0.450256 0.035798 14 6 0 0.147617 1.699298 0.752550 15 1 0 0.093849 2.734059 0.434797 16 1 0 0.976869 1.484073 1.421593 17 6 0 0.604697 -1.075147 1.057746 18 1 0 1.126379 -0.535286 1.845666 19 1 0 0.854005 -2.127911 1.085928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1597465 0.6667587 0.5773154 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 337.5407765281 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003453 -0.000425 0.000349 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.639701203283E-03 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0000 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 -0.001494938 0.000832839 -0.000202773 2 6 0.000656002 -0.000744742 -0.000335833 3 6 0.013868882 -0.006777734 0.004099256 4 6 0.007255408 0.008916693 0.002709496 5 6 0.002727778 0.001620648 -0.001042151 6 6 -0.001533728 -0.001092884 0.000171267 7 1 0.000301376 0.000440330 -0.001248551 8 1 -0.000021597 -0.000110458 0.001854299 9 1 0.000140273 -0.000049213 0.000046829 10 1 -0.000113392 -0.000226636 0.000160842 11 8 -0.003321098 0.010520068 0.001448558 12 16 -0.006133540 -0.007803446 0.019225377 13 8 -0.004090641 -0.000115684 -0.003037201 14 6 -0.001873703 -0.009726168 -0.013656629 15 1 -0.001620385 0.000287273 0.001461286 16 1 -0.002641876 0.001120288 0.003458583 17 6 -0.001773305 0.001015903 -0.008319727 18 1 0.000589068 0.000161136 -0.005206408 19 1 -0.000920586 0.001731789 -0.001586522 ------------------------------------------------------------------- Cartesian Forces: Max 0.019225377 RMS 0.005049880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053932805 RMS 0.009001823 Search for a saddle point. Step number 27 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 7 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17570 0.00469 0.00780 0.00976 0.01244 Eigenvalues --- 0.01502 0.01994 0.02067 0.02498 0.02519 Eigenvalues --- 0.02785 0.02896 0.03021 0.03193 0.04399 Eigenvalues --- 0.06344 0.07135 0.08266 0.08895 0.09751 Eigenvalues --- 0.10922 0.11027 0.11125 0.11632 0.12407 Eigenvalues --- 0.13236 0.15302 0.15632 0.15850 0.17022 Eigenvalues --- 0.22873 0.23660 0.24310 0.24734 0.25382 Eigenvalues --- 0.25887 0.26393 0.26581 0.27770 0.28119 Eigenvalues --- 0.32275 0.38323 0.44073 0.49343 0.51127 Eigenvalues --- 0.52454 0.53365 0.55982 0.64724 0.70566 Eigenvalues --- 1.11571 Eigenvectors required to have negative eigenvalues: R14 A19 R13 D19 R7 1 0.68429 0.35389 -0.26880 -0.20599 -0.17715 D17 A20 A24 A21 D30 1 -0.17378 0.15450 -0.14802 0.14609 0.12937 RFO step: Lambda0=1.087641199D-02 Lambda=-1.53944992D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07188115 RMS(Int)= 0.00377869 Iteration 2 RMS(Cart)= 0.00467502 RMS(Int)= 0.00050880 Iteration 3 RMS(Cart)= 0.00002833 RMS(Int)= 0.00050854 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56651 0.00250 0.00000 -0.00663 -0.00664 2.55987 R2 2.72637 0.00056 0.00000 0.00920 0.00920 2.73558 R3 2.06070 -0.00016 0.00000 -0.00079 -0.00079 2.05992 R4 2.74323 0.00040 0.00000 0.01816 0.01814 2.76137 R5 2.05724 -0.00010 0.00000 0.00101 0.00101 2.05825 R6 2.72214 0.00438 0.00000 0.03512 0.03512 2.75726 R7 2.63539 -0.00653 0.00000 -0.04879 -0.04879 2.58659 R8 2.73773 -0.00153 0.00000 0.01680 0.01681 2.75454 R9 2.64604 -0.01783 0.00000 -0.05537 -0.05537 2.59067 R10 2.56696 0.00189 0.00000 -0.00707 -0.00705 2.55990 R11 2.06029 -0.00006 0.00000 0.00039 0.00039 2.06068 R12 2.05508 -0.00001 0.00000 0.00017 0.00017 2.05525 R13 2.77737 0.00135 0.00000 -0.03015 -0.03015 2.74722 R14 3.68910 -0.02184 0.00000 0.20786 0.20786 3.89696 R15 2.71823 -0.00472 0.00000 -0.01776 -0.01776 2.70047 R16 2.04806 -0.00004 0.00000 -0.00388 -0.00388 2.04417 R17 2.05416 -0.00070 0.00000 -0.00449 -0.00449 2.04967 R18 2.05661 -0.00316 0.00000 -0.00602 -0.00602 2.05059 R19 2.04515 -0.00177 0.00000 0.00025 0.00025 2.04540 A1 2.10777 0.00075 0.00000 0.00036 0.00025 2.10802 A2 2.11611 -0.00008 0.00000 0.00431 0.00436 2.12048 A3 2.05929 -0.00065 0.00000 -0.00465 -0.00460 2.05469 A4 2.10932 0.00048 0.00000 0.01402 0.01389 2.12320 A5 2.11713 0.00037 0.00000 -0.00085 -0.00079 2.11634 A6 2.05665 -0.00082 0.00000 -0.01310 -0.01304 2.04361 A7 2.06153 -0.00284 0.00000 -0.01419 -0.01438 2.04715 A8 2.12211 -0.00121 0.00000 -0.01831 -0.01826 2.10384 A9 2.09596 0.00362 0.00000 0.03115 0.03117 2.12712 A10 2.06946 0.00333 0.00000 -0.00449 -0.00459 2.06486 A11 2.08098 -0.01257 0.00000 0.02203 0.02204 2.10302 A12 2.12476 0.00889 0.00000 -0.01838 -0.01831 2.10645 A13 2.11466 -0.00153 0.00000 0.00846 0.00838 2.12304 A14 2.05246 0.00062 0.00000 -0.00950 -0.00946 2.04300 A15 2.11603 0.00090 0.00000 0.00097 0.00100 2.11704 A16 2.09722 0.00004 0.00000 -0.00011 -0.00018 2.09704 A17 2.06393 -0.00025 0.00000 -0.00428 -0.00425 2.05968 A18 2.12197 0.00021 0.00000 0.00443 0.00447 2.12644 A19 2.18524 -0.05393 0.00000 -0.05180 -0.05180 2.13344 A20 2.17546 0.00448 0.00000 0.06185 0.06185 2.23731 A21 1.68409 -0.03020 0.00000 -0.01982 -0.01989 1.66421 A22 2.12420 0.00568 0.00000 0.01595 0.01587 2.14007 A23 2.15609 -0.00488 0.00000 -0.01066 -0.01104 2.14504 A24 1.70192 0.02393 0.00000 0.01574 0.01581 1.71774 A25 1.46922 0.00345 0.00000 -0.02646 -0.02671 1.44251 A26 1.99034 0.00001 0.00000 -0.00025 -0.00031 1.99002 A27 2.11323 0.00278 0.00000 0.03587 0.03333 2.14656 A28 2.12669 -0.00161 0.00000 0.00526 0.00271 2.12940 A29 1.93185 0.00074 0.00000 0.01693 0.01421 1.94607 D1 0.08091 0.00090 0.00000 -0.02007 -0.02033 0.06058 D2 -3.07598 0.00268 0.00000 -0.01414 -0.01427 -3.09025 D3 -3.05483 -0.00125 0.00000 -0.02456 -0.02478 -3.07961 D4 0.07146 0.00053 0.00000 -0.01864 -0.01872 0.05274 D5 0.00430 -0.00124 0.00000 -0.00199 -0.00215 0.00215 D6 3.13385 -0.00127 0.00000 0.00197 0.00195 3.13580 D7 3.14023 0.00084 0.00000 0.00239 0.00217 -3.14079 D8 -0.01340 0.00081 0.00000 0.00635 0.00626 -0.00714 D9 -0.12886 0.00241 0.00000 0.04101 0.04111 -0.08775 D10 3.10373 0.00760 0.00000 0.05629 0.05615 -3.12331 D11 3.02751 0.00068 0.00000 0.03519 0.03520 3.06271 D12 -0.02308 0.00587 0.00000 0.05046 0.05024 0.02716 D13 0.09313 -0.00477 0.00000 -0.03896 -0.03876 0.05437 D14 -2.91540 -0.00255 0.00000 -0.03052 -0.03024 -2.94563 D15 -3.13805 -0.01013 0.00000 -0.05663 -0.05672 3.08842 D16 0.13661 -0.00792 0.00000 -0.04819 -0.04820 0.08841 D17 -2.64792 -0.00624 0.00000 -0.12935 -0.12989 -2.77781 D18 -0.04178 -0.00174 0.00000 0.00517 0.00545 -0.03633 D19 0.58643 -0.00061 0.00000 -0.11139 -0.11167 0.47477 D20 -3.09061 0.00389 0.00000 0.02313 0.02367 -3.06694 D21 -0.01218 0.00435 0.00000 0.01634 0.01648 0.00430 D22 3.12066 0.00253 0.00000 0.00908 0.00914 3.12980 D23 2.99285 0.00035 0.00000 0.01094 0.01117 3.00401 D24 -0.15750 -0.00147 0.00000 0.00368 0.00382 -0.15368 D25 1.02582 -0.01974 0.00000 0.01276 0.01286 1.03868 D26 2.82354 -0.00940 0.00000 0.02275 0.02268 2.84622 D27 -0.49793 -0.00361 0.00000 0.05851 0.05838 -0.43956 D28 -1.97833 -0.01694 0.00000 0.02024 0.02040 -1.95793 D29 -0.18062 -0.00661 0.00000 0.03023 0.03023 -0.15039 D30 2.78110 -0.00081 0.00000 0.06599 0.06592 2.84702 D31 -0.03859 -0.00138 0.00000 0.00413 0.00419 -0.03440 D32 3.11545 -0.00135 0.00000 0.00010 -0.00001 3.11545 D33 3.11208 0.00051 0.00000 0.01171 0.01189 3.12397 D34 -0.01707 0.00054 0.00000 0.00768 0.00770 -0.00937 D35 -1.48783 -0.00219 0.00000 -0.16603 -0.16603 -1.65386 D36 -1.22601 0.00692 0.00000 0.11678 0.11650 -1.10951 D37 2.90573 0.00274 0.00000 0.10141 0.10138 3.00711 D38 0.92391 0.00367 0.00000 0.10514 0.10546 1.02937 Item Value Threshold Converged? Maximum Force 0.053933 0.000450 NO RMS Force 0.009002 0.000300 NO Maximum Displacement 0.305854 0.001800 NO RMS Displacement 0.073666 0.001200 NO Predicted change in Energy=-2.922536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557397 0.390094 -0.204712 2 6 0 0.642104 -0.153320 0.112943 3 6 0 1.750557 0.665777 0.598410 4 6 0 1.553799 2.111328 0.622513 5 6 0 0.252506 2.638433 0.230708 6 6 0 -0.761347 1.821981 -0.144208 7 1 0 -1.399858 -0.229609 -0.512058 8 1 0 0.818406 -1.224514 0.024781 9 1 0 0.124369 3.720730 0.267072 10 1 0 -1.740745 2.210274 -0.414141 11 8 0 3.704395 2.322264 -0.788110 12 16 0 4.200856 0.961263 -0.909085 13 8 0 5.487138 0.454595 -0.547296 14 6 0 2.612449 2.953930 0.843222 15 1 0 2.575854 4.009621 0.610160 16 1 0 3.503994 2.651327 1.381751 17 6 0 2.959793 0.095898 0.892525 18 1 0 3.690259 0.563401 1.544722 19 1 0 3.126824 -0.970302 0.809653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354623 0.000000 3 C 2.459198 1.461255 0.000000 4 C 2.846769 2.493888 1.459079 0.000000 5 C 2.429108 2.821265 2.504143 1.457639 0.000000 6 C 1.447605 2.436722 2.863206 2.455907 1.354642 7 H 1.090061 2.136832 3.458319 3.935902 3.392297 8 H 2.133649 1.089180 2.184298 3.467842 3.909605 9 H 3.432277 3.911530 3.476638 2.181692 1.090463 10 H 2.181108 3.397405 3.949673 3.455207 2.138270 11 O 4.715560 4.039559 2.912708 2.580584 3.612961 12 S 4.843897 3.866723 2.892026 3.267316 4.438636 13 O 6.054579 4.927457 3.913985 4.425423 5.725015 14 C 4.209435 3.751076 2.457322 1.370923 2.458463 15 H 4.856157 4.617000 3.444205 2.155984 2.724350 16 H 4.911714 4.203134 2.762349 2.161320 3.449237 17 C 3.696093 2.457955 1.368765 2.472182 3.772517 18 H 4.597079 3.443099 2.160656 2.794819 4.224989 19 H 4.056241 2.706788 2.148369 3.464949 4.649715 6 7 8 9 10 6 C 0.000000 7 H 2.179916 0.000000 8 H 3.435886 2.489724 0.000000 9 H 2.135156 4.305287 4.999583 0.000000 10 H 1.087591 2.465527 4.305772 2.494830 0.000000 11 O 4.539575 5.713288 4.644282 3.985687 5.459115 12 S 5.094048 5.739669 4.134089 5.061200 6.091602 13 O 6.409039 6.920989 4.994370 6.331676 7.439249 14 C 3.693078 5.298142 4.620371 2.666547 4.591762 15 H 4.061004 5.919183 5.552248 2.492177 4.787470 16 H 4.605377 5.994503 4.906719 3.715912 5.561209 17 C 4.230965 4.591880 2.661204 4.644376 5.317238 18 H 4.924764 5.546936 3.708693 4.931195 6.003760 19 H 4.881042 4.773509 2.451416 5.595973 5.941966 11 12 13 14 15 11 O 0.000000 12 S 1.453765 0.000000 13 O 2.593135 1.429029 0.000000 14 C 2.062181 3.092626 4.055127 0.000000 15 H 2.464941 3.773754 4.738511 1.081731 0.000000 16 H 2.203801 2.930846 3.532663 1.084636 1.817075 17 C 2.887156 2.352635 2.930737 2.879484 3.942635 18 H 2.921627 2.537749 2.759918 2.714481 3.740553 19 H 3.705054 2.799741 3.072902 3.957942 5.014280 16 17 18 19 16 H 0.000000 17 C 2.658141 0.000000 18 H 2.102543 1.085127 0.000000 19 H 3.685885 1.082382 1.791656 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 -2.729767 -1.138430 -0.442717 2 6 0 -1.540319 -1.550670 0.057559 3 6 0 -0.573292 -0.606299 0.612795 4 6 0 -0.888643 0.814326 0.506545 5 6 0 -2.167924 1.196544 -0.078315 6 6 0 -3.055757 0.270249 -0.512807 7 1 0 -3.472831 -1.849500 -0.803925 8 1 0 -1.267522 -2.605056 0.070417 9 1 0 -2.387409 2.263054 -0.137401 10 1 0 -4.021084 0.551110 -0.927675 11 8 0 1.399903 1.129161 -0.643608 12 16 0 2.016970 -0.186519 -0.602994 13 8 0 3.283577 -0.551656 -0.051172 14 6 0 0.061008 1.760980 0.791925 15 1 0 -0.031460 2.792395 0.479239 16 1 0 0.898256 1.574220 1.455680 17 6 0 0.630939 -1.045445 1.092899 18 1 0 1.231717 -0.474121 1.793009 19 1 0 0.893490 -2.095369 1.109498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0729813 0.6841276 0.5879706 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 337.6336193782 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.005490 0.000134 -0.005452 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312443003884E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-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 0.000187198 0.000195945 0.000168376 2 6 0.000035568 -0.000189687 -0.000516808 3 6 -0.004548181 0.001400478 0.000442114 4 6 -0.001694772 -0.000784693 -0.001259079 5 6 -0.000074478 -0.000135010 -0.000477507 6 6 -0.000165847 0.000044630 0.000502457 7 1 0.000205761 0.000127242 -0.000843027 8 1 -0.000327089 -0.000180524 0.001429937 9 1 0.000109075 0.000039682 -0.000159500 10 1 -0.000048542 -0.000077401 0.000034519 11 8 0.001096461 0.002827740 0.000012022 12 16 -0.001511573 -0.002072934 0.001607572 13 8 0.000272434 0.000073771 -0.000627506 14 6 0.002083196 -0.001708518 -0.000715057 15 1 -0.000755583 0.000842722 0.001078513 16 1 0.000643507 0.001437008 0.000180420 17 6 0.004660022 -0.001713420 -0.001112836 18 1 -0.000055900 -0.000013878 0.000175955 19 1 -0.000111257 -0.000113154 0.000079435 ------------------------------------------------------------------- Cartesian Forces: Max 0.004660022 RMS 0.001252210 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 0.004551242 RMS 0.000853066 Search for a saddle point. Step number 28 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 7 8 9 10 12 13 16 17 18 19 20 21 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14069 0.00552 0.00738 0.01147 0.01242 Eigenvalues --- 0.01498 0.01982 0.02208 0.02304 0.02668 Eigenvalues --- 0.02775 0.02996 0.03061 0.03282 0.04323 Eigenvalues --- 0.06239 0.06839 0.07908 0.08733 0.09729 Eigenvalues --- 0.10921 0.11026 0.11125 0.11403 0.12466 Eigenvalues --- 0.13193 0.15257 0.15616 0.15875 0.17021 Eigenvalues --- 0.23269 0.23554 0.24249 0.24735 0.25397 Eigenvalues --- 0.25903 0.26395 0.26580 0.27820 0.28121 Eigenvalues --- 0.32132 0.38932 0.44248 0.49424 0.51421 Eigenvalues --- 0.52464 0.53397 0.57264 0.65215 0.70600 Eigenvalues --- 1.11557 Eigenvectors required to have negative eigenvalues: R14 A19 R13 D19 D17 1 -0.63661 -0.32618 0.26685 0.20409 0.19163 R7 D27 A20 D30 A24 1 0.17888 -0.17727 -0.17442 -0.16943 0.16918 RFO step: Lambda0=1.011459810D-04 Lambda=-9.61211942D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03794512 RMS(Int)= 0.00072051 Iteration 2 RMS(Cart)= 0.00100105 RMS(Int)= 0.00006846 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00006846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55987 -0.00004 0.00000 -0.00017 -0.00022 2.55965 R2 2.73558 -0.00007 0.00000 0.00056 0.00058 2.73615 R3 2.05992 0.00001 0.00000 0.00030 0.00030 2.06022 R4 2.76137 -0.00005 0.00000 -0.00112 -0.00119 2.76018 R5 2.05825 0.00001 0.00000 0.00004 0.00004 2.05829 R6 2.75726 0.00057 0.00000 0.00068 0.00066 2.75792 R7 2.58659 0.00455 0.00000 0.01486 0.01486 2.60145 R8 2.75454 0.00012 0.00000 0.00209 0.00214 2.75668 R9 2.59067 0.00252 0.00000 0.00248 0.00248 2.59315 R10 2.55990 -0.00006 0.00000 -0.00090 -0.00083 2.55908 R11 2.06068 0.00002 0.00000 0.00026 0.00026 2.06093 R12 2.05525 0.00001 0.00000 0.00024 0.00024 2.05549 R13 2.74722 0.00137 0.00000 0.00162 0.00162 2.74884 R14 3.89696 -0.00111 0.00000 0.04102 0.04102 3.93797 R15 2.70047 0.00006 0.00000 -0.00044 -0.00044 2.70003 R16 2.04417 0.00062 0.00000 0.00427 0.00427 2.04845 R17 2.04967 0.00022 0.00000 -0.00276 -0.00276 2.04691 R18 2.05059 0.00006 0.00000 -0.00011 -0.00011 2.05048 R19 2.04540 0.00009 0.00000 -0.00001 -0.00001 2.04539 A1 2.10802 0.00015 0.00000 0.00177 0.00157 2.10959 A2 2.12048 0.00000 0.00000 0.00028 0.00038 2.12085 A3 2.05469 -0.00015 0.00000 -0.00204 -0.00195 2.05274 A4 2.12320 -0.00011 0.00000 -0.00154 -0.00186 2.12134 A5 2.11634 0.00020 0.00000 0.00303 0.00314 2.11948 A6 2.04361 -0.00009 0.00000 -0.00162 -0.00151 2.04210 A7 2.04715 0.00015 0.00000 0.00470 0.00442 2.05157 A8 2.10384 -0.00038 0.00000 -0.00092 -0.00081 2.10303 A9 2.12712 0.00020 0.00000 -0.00508 -0.00498 2.12214 A10 2.06486 -0.00029 0.00000 -0.00232 -0.00246 2.06241 A11 2.10302 0.00050 0.00000 0.00599 0.00606 2.10908 A12 2.10645 -0.00018 0.00000 -0.00313 -0.00307 2.10338 A13 2.12304 0.00012 0.00000 0.00039 0.00034 2.12338 A14 2.04300 -0.00011 0.00000 -0.00120 -0.00119 2.04181 A15 2.11704 0.00000 0.00000 0.00093 0.00094 2.11797 A16 2.09704 0.00002 0.00000 0.00056 0.00047 2.09751 A17 2.05968 -0.00009 0.00000 -0.00149 -0.00146 2.05823 A18 2.12644 0.00007 0.00000 0.00098 0.00101 2.12745 A19 2.13344 -0.00390 0.00000 -0.01657 -0.01657 2.11686 A20 2.23731 0.00013 0.00000 0.00450 0.00450 2.24181 A21 1.66421 -0.00076 0.00000 0.00146 0.00154 1.66574 A22 2.14007 -0.00045 0.00000 -0.01083 -0.01088 2.12919 A23 2.14504 0.00109 0.00000 0.02194 0.02191 2.16696 A24 1.71774 0.00138 0.00000 0.02171 0.02177 1.73950 A25 1.44251 0.00017 0.00000 -0.01163 -0.01154 1.43097 A26 1.99002 -0.00072 0.00000 -0.01239 -0.01235 1.97767 A27 2.14656 -0.00003 0.00000 -0.00352 -0.00352 2.14304 A28 2.12940 -0.00013 0.00000 -0.00412 -0.00413 2.12527 A29 1.94607 0.00007 0.00000 0.00578 0.00577 1.95184 D1 0.06058 -0.00035 0.00000 -0.04349 -0.04345 0.01714 D2 -3.09025 -0.00046 0.00000 -0.05945 -0.05944 3.13349 D3 -3.07961 -0.00052 0.00000 -0.04875 -0.04871 -3.12833 D4 0.05274 -0.00062 0.00000 -0.06471 -0.06471 -0.01197 D5 0.00215 0.00005 0.00000 0.01000 0.01003 0.01218 D6 3.13580 0.00004 0.00000 0.01750 0.01751 -3.12988 D7 -3.14079 0.00021 0.00000 0.01507 0.01510 -3.12569 D8 -0.00714 0.00020 0.00000 0.02257 0.02258 0.01544 D9 -0.08775 0.00051 0.00000 0.05293 0.05293 -0.03482 D10 -3.12331 0.00086 0.00000 0.06677 0.06678 -3.05653 D11 3.06271 0.00061 0.00000 0.06822 0.06822 3.13093 D12 0.02716 0.00096 0.00000 0.08207 0.08208 0.10923 D13 0.05437 -0.00038 0.00000 -0.03009 -0.03013 0.02424 D14 -2.94563 -0.00055 0.00000 -0.03413 -0.03417 -2.97980 D15 3.08842 -0.00076 0.00000 -0.04385 -0.04386 3.04455 D16 0.08841 -0.00094 0.00000 -0.04789 -0.04791 0.04050 D17 -2.77781 -0.00003 0.00000 -0.00083 -0.00081 -2.77862 D18 -0.03633 -0.00030 0.00000 -0.00542 -0.00540 -0.04173 D19 0.47477 0.00034 0.00000 0.01304 0.01302 0.48779 D20 -3.06694 0.00007 0.00000 0.00845 0.00843 -3.05851 D21 0.00430 0.00011 0.00000 -0.00076 -0.00080 0.00350 D22 3.12980 0.00012 0.00000 0.00743 0.00741 3.13721 D23 3.00401 0.00034 0.00000 0.00405 0.00400 3.00802 D24 -0.15368 0.00035 0.00000 0.01224 0.01221 -0.14146 D25 1.03868 -0.00030 0.00000 0.02294 0.02294 1.06162 D26 2.84622 0.00074 0.00000 0.04756 0.04753 2.89375 D27 -0.43956 -0.00006 0.00000 0.03511 0.03514 -0.40442 D28 -1.95793 -0.00047 0.00000 0.01872 0.01873 -1.93920 D29 -0.15039 0.00057 0.00000 0.04334 0.04331 -0.10708 D30 2.84702 -0.00023 0.00000 0.03089 0.03093 2.87795 D31 -0.03440 0.00006 0.00000 0.01213 0.01212 -0.02228 D32 3.11545 0.00008 0.00000 0.00434 0.00435 3.11980 D33 3.12397 0.00006 0.00000 0.00361 0.00357 3.12754 D34 -0.00937 0.00007 0.00000 -0.00418 -0.00419 -0.01356 D35 -1.65386 -0.00145 0.00000 -0.06877 -0.06877 -1.72262 D36 -1.10951 0.00017 0.00000 0.03836 0.03839 -1.07112 D37 3.00711 0.00053 0.00000 0.04456 0.04447 3.05158 D38 1.02937 0.00134 0.00000 0.06001 0.06007 1.08944 Item Value Threshold Converged? Maximum Force 0.004551 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.197955 0.001800 NO RMS Displacement 0.038166 0.001200 NO Predicted change in Energy=-4.591135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553372 0.387706 -0.211908 2 6 0 0.630756 -0.161621 0.149708 3 6 0 1.744893 0.661179 0.613520 4 6 0 1.553454 2.107873 0.632419 5 6 0 0.258310 2.636561 0.218762 6 6 0 -0.750530 1.821545 -0.170932 7 1 0 -1.388683 -0.227872 -0.546419 8 1 0 0.786753 -1.239402 0.129534 9 1 0 0.134943 3.719859 0.244287 10 1 0 -1.724053 2.210412 -0.461039 11 8 0 3.725584 2.349723 -0.778669 12 16 0 4.182028 0.975839 -0.920181 13 8 0 5.466992 0.430699 -0.614979 14 6 0 2.606914 2.953824 0.872458 15 1 0 2.546567 4.017434 0.672139 16 1 0 3.509470 2.667194 1.398297 17 6 0 2.969747 0.092307 0.880391 18 1 0 3.710234 0.563909 1.518075 19 1 0 3.133950 -0.973996 0.793386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354506 0.000000 3 C 2.457262 1.460623 0.000000 4 C 2.847907 2.496994 1.459427 0.000000 5 C 2.429332 2.823704 2.503576 1.458774 0.000000 6 C 1.447910 2.437972 2.861633 2.456766 1.354205 7 H 1.090220 2.137082 3.457625 3.937199 3.391617 8 H 2.135416 1.089199 2.182769 3.470587 3.912838 9 H 3.432948 3.914161 3.476175 2.182045 1.090599 10 H 2.180554 3.397746 3.948212 3.456619 2.138573 11 O 4.741328 4.092272 2.951695 2.601501 3.619272 12 S 4.824061 3.879434 2.896701 3.255990 4.410300 13 O 6.033995 4.932014 3.926366 4.436743 5.717632 14 C 4.212863 3.759463 2.462996 1.372235 2.458437 15 H 4.854491 4.626853 3.451169 2.152737 2.710808 16 H 4.929047 4.224708 2.784547 2.173800 3.458653 17 C 3.700371 2.463586 1.376628 2.475860 3.776622 18 H 4.604588 3.447029 2.165698 2.796410 4.230825 19 H 4.057240 2.709290 2.153052 3.467246 4.651411 6 7 8 9 10 6 C 0.000000 7 H 2.179069 0.000000 8 H 3.438447 2.492515 0.000000 9 H 2.135431 4.304792 5.003228 0.000000 10 H 1.087716 2.462720 4.307452 2.496353 0.000000 11 O 4.547956 5.731811 4.726878 3.976985 5.460662 12 S 5.060308 5.711518 4.187730 5.026383 6.051179 13 O 6.386642 6.887575 5.024756 6.323579 7.409602 14 C 3.693663 5.301056 4.631205 2.663090 4.592183 15 H 4.050129 5.915548 5.570071 2.467294 4.773638 16 H 4.617921 6.012922 4.927924 3.718504 5.572750 17 C 4.235092 4.597197 2.665088 4.647567 5.321425 18 H 4.932829 5.557699 3.704958 4.936118 6.013263 19 H 4.882022 4.775562 2.453665 5.597127 5.942578 11 12 13 14 15 11 O 0.000000 12 S 1.454621 0.000000 13 O 2.596526 1.428796 0.000000 14 C 2.083886 3.099510 4.093736 0.000000 15 H 2.505231 3.802830 4.801065 1.083991 0.000000 16 H 2.210582 2.947602 3.589858 1.083176 1.810424 17 C 2.901671 2.343569 2.930336 2.884440 3.953363 18 H 2.909364 2.517413 2.766561 2.710319 3.741198 19 H 3.724043 2.799400 3.065901 3.963810 5.027335 16 17 18 19 16 H 0.000000 17 C 2.681338 0.000000 18 H 2.116237 1.085067 0.000000 19 H 3.710148 1.082374 1.795113 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 -2.722093 -1.137610 -0.456985 2 6 0 -1.556549 -1.555665 0.092033 3 6 0 -0.582631 -0.609449 0.630160 4 6 0 -0.889118 0.812851 0.515889 5 6 0 -2.155805 1.197228 -0.097121 6 6 0 -3.036138 0.272823 -0.549180 7 1 0 -3.454135 -1.844877 -0.847457 8 1 0 -1.314193 -2.614480 0.172833 9 1 0 -2.367070 2.264757 -0.168908 10 1 0 -3.990356 0.554603 -0.988721 11 8 0 1.424855 1.154889 -0.622683 12 16 0 2.003645 -0.179457 -0.601571 13 8 0 3.275963 -0.588048 -0.095886 14 6 0 0.052692 1.762350 0.823256 15 1 0 -0.064795 2.801392 0.537557 16 1 0 0.897414 1.591043 1.479281 17 6 0 0.637268 -1.049409 1.092098 18 1 0 1.246845 -0.474189 1.781233 19 1 0 0.895683 -2.100378 1.106974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0422891 0.6858174 0.5888995 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 337.2914755836 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001480 0.000428 0.001008 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.356459237628E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 -0.000007028 -0.000063406 -0.000219209 2 6 0.000126171 0.000251779 0.000654573 3 6 0.003954508 -0.001276903 0.001194882 4 6 0.001372860 0.000094439 -0.000178245 5 6 0.000448919 0.000007849 -0.000312934 6 6 -0.000017145 -0.000132134 0.000101873 7 1 -0.000054444 -0.000042446 0.000218050 8 1 -0.000026101 0.000013972 -0.000198949 9 1 -0.000064745 -0.000021932 0.000047821 10 1 0.000065659 0.000033413 -0.000136228 11 8 0.000585236 0.000361000 0.001008725 12 16 -0.001191965 -0.000352861 -0.000072250 13 8 0.000101266 0.000179694 -0.000234491 14 6 -0.001475558 -0.000894685 -0.000806859 15 1 -0.000035498 -0.000115455 0.000048003 16 1 0.000041427 -0.000082594 0.000093529 17 6 -0.003477197 0.002142965 -0.001636347 18 1 -0.000281599 -0.000287587 0.000367215 19 1 -0.000064767 0.000184894 0.000060840 ------------------------------------------------------------------- Cartesian Forces: Max 0.003954508 RMS 0.000918944 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 0.004479366 RMS 0.000625256 Search for a saddle point. Step number 29 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 7 8 9 10 12 13 16 17 18 19 20 21 23 24 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11293 0.00224 0.00720 0.00798 0.01242 Eigenvalues --- 0.01516 0.01677 0.02163 0.02355 0.02634 Eigenvalues --- 0.02783 0.02883 0.03022 0.03270 0.04347 Eigenvalues --- 0.06291 0.07208 0.08012 0.08813 0.09721 Eigenvalues --- 0.10920 0.11020 0.11122 0.11159 0.12395 Eigenvalues --- 0.13248 0.15244 0.15626 0.15877 0.17059 Eigenvalues --- 0.23467 0.23962 0.24439 0.24739 0.25422 Eigenvalues --- 0.25913 0.26398 0.26582 0.27841 0.28122 Eigenvalues --- 0.32114 0.38824 0.44251 0.49503 0.51446 Eigenvalues --- 0.52494 0.53418 0.57160 0.65645 0.70685 Eigenvalues --- 1.11752 Eigenvectors required to have negative eigenvalues: R14 A19 R13 D19 D17 1 -0.66783 -0.28336 0.26074 0.23661 0.21063 R7 A20 A24 D28 D30 1 0.18719 -0.17782 0.17709 -0.16160 -0.15759 RFO step: Lambda0=3.721466511D-08 Lambda=-4.53662266D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07308090 RMS(Int)= 0.00174384 Iteration 2 RMS(Cart)= 0.00326248 RMS(Int)= 0.00021755 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00021754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55965 -0.00004 0.00000 0.00005 0.00015 2.55979 R2 2.73615 -0.00002 0.00000 -0.00179 -0.00157 2.73458 R3 2.06022 0.00000 0.00000 -0.00011 -0.00011 2.06011 R4 2.76018 -0.00029 0.00000 0.00032 0.00021 2.76039 R5 2.05829 -0.00001 0.00000 -0.00010 -0.00010 2.05818 R6 2.75792 -0.00088 0.00000 -0.00378 -0.00400 2.75392 R7 2.60145 -0.00448 0.00000 -0.01654 -0.01654 2.58491 R8 2.75668 -0.00029 0.00000 -0.00251 -0.00260 2.75409 R9 2.59315 -0.00207 0.00000 -0.00264 -0.00264 2.59051 R10 2.55908 0.00006 0.00000 0.00104 0.00116 2.56024 R11 2.06093 -0.00001 0.00000 0.00029 0.00029 2.06122 R12 2.05549 -0.00001 0.00000 -0.00035 -0.00035 2.05513 R13 2.74884 -0.00015 0.00000 0.00242 0.00242 2.75126 R14 3.93797 -0.00088 0.00000 -0.05347 -0.05347 3.88451 R15 2.70003 -0.00003 0.00000 -0.00069 -0.00069 2.69934 R16 2.04845 -0.00012 0.00000 -0.00058 -0.00058 2.04787 R17 2.04691 0.00010 0.00000 0.00291 0.00291 2.04982 R18 2.05048 -0.00010 0.00000 0.00253 0.00253 2.05301 R19 2.04539 -0.00020 0.00000 0.00120 0.00120 2.04660 A1 2.10959 -0.00012 0.00000 -0.00162 -0.00185 2.10773 A2 2.12085 0.00003 0.00000 -0.00067 -0.00056 2.12030 A3 2.05274 0.00009 0.00000 0.00230 0.00241 2.05515 A4 2.12134 0.00004 0.00000 0.00172 0.00115 2.12249 A5 2.11948 -0.00011 0.00000 -0.00368 -0.00340 2.11608 A6 2.04210 0.00007 0.00000 0.00194 0.00223 2.04433 A7 2.05157 0.00000 0.00000 0.00087 -0.00003 2.05153 A8 2.10303 0.00010 0.00000 0.00047 0.00091 2.10394 A9 2.12214 -0.00010 0.00000 -0.00212 -0.00167 2.12047 A10 2.06241 0.00031 0.00000 -0.00046 -0.00143 2.06097 A11 2.10908 -0.00090 0.00000 -0.00299 -0.00267 2.10641 A12 2.10338 0.00059 0.00000 0.00013 0.00045 2.10383 A13 2.12338 -0.00017 0.00000 0.00191 0.00140 2.12478 A14 2.04181 0.00014 0.00000 0.00088 0.00113 2.04294 A15 2.11797 0.00004 0.00000 -0.00278 -0.00252 2.11545 A16 2.09751 -0.00005 0.00000 -0.00051 -0.00072 2.09679 A17 2.05823 0.00006 0.00000 0.00210 0.00220 2.06043 A18 2.12745 0.00000 0.00000 -0.00158 -0.00148 2.12597 A19 2.11686 -0.00017 0.00000 0.02006 0.02006 2.13693 A20 2.24181 -0.00034 0.00000 -0.00238 -0.00238 2.23943 A21 1.66574 -0.00132 0.00000 -0.01516 -0.01515 1.65060 A22 2.12919 0.00063 0.00000 0.00579 0.00554 2.13473 A23 2.16696 -0.00062 0.00000 -0.00663 -0.00663 2.16033 A24 1.73950 0.00037 0.00000 -0.03203 -0.03202 1.70748 A25 1.43097 0.00071 0.00000 0.04667 0.04675 1.47772 A26 1.97767 0.00003 0.00000 0.00098 0.00123 1.97891 A27 2.14304 -0.00005 0.00000 0.00362 0.00358 2.14662 A28 2.12527 -0.00008 0.00000 0.00338 0.00334 2.12861 A29 1.95184 -0.00004 0.00000 -0.01338 -0.01342 1.93841 D1 0.01714 0.00003 0.00000 -0.00400 -0.00398 0.01316 D2 3.13349 0.00013 0.00000 -0.00497 -0.00495 3.12854 D3 -3.12833 0.00006 0.00000 -0.00145 -0.00144 -3.12976 D4 -0.01197 0.00015 0.00000 -0.00242 -0.00240 -0.01437 D5 0.01218 -0.00007 0.00000 -0.02991 -0.02990 -0.01772 D6 -3.12988 -0.00009 0.00000 -0.02966 -0.02965 3.12366 D7 -3.12569 -0.00009 0.00000 -0.03236 -0.03234 3.12515 D8 0.01544 -0.00011 0.00000 -0.03211 -0.03210 -0.01666 D9 -0.03482 0.00008 0.00000 0.06486 0.06488 0.03005 D10 -3.05653 0.00007 0.00000 0.07217 0.07219 -2.98433 D11 3.13093 -0.00001 0.00000 0.06586 0.06589 -3.08636 D12 0.10923 -0.00002 0.00000 0.07318 0.07320 0.18243 D13 0.02424 -0.00015 0.00000 -0.09136 -0.09130 -0.06705 D14 -2.97980 -0.00018 0.00000 -0.06411 -0.06412 -3.04393 D15 3.04455 -0.00013 0.00000 -0.09857 -0.09849 2.94606 D16 0.04050 -0.00016 0.00000 -0.07132 -0.07132 -0.03082 D17 -2.77862 0.00046 0.00000 0.02828 0.02823 -2.75039 D18 -0.04173 -0.00004 0.00000 0.00568 0.00565 -0.03608 D19 0.48779 0.00045 0.00000 0.03568 0.03571 0.52350 D20 -3.05851 -0.00005 0.00000 0.01308 0.01313 -3.04537 D21 0.00350 0.00012 0.00000 0.06179 0.06179 0.06529 D22 3.13721 0.00006 0.00000 0.06352 0.06352 -3.08246 D23 3.00802 0.00003 0.00000 0.03439 0.03441 3.04242 D24 -0.14146 -0.00004 0.00000 0.03611 0.03614 -0.10533 D25 1.06162 0.00022 0.00000 0.05225 0.05223 1.11385 D26 2.89375 -0.00006 0.00000 0.00489 0.00484 2.89858 D27 -0.40442 0.00026 0.00000 0.00619 0.00618 -0.39824 D28 -1.93920 0.00022 0.00000 0.08019 0.08023 -1.85898 D29 -0.10708 -0.00006 0.00000 0.03283 0.03283 -0.07424 D30 2.87795 0.00026 0.00000 0.03412 0.03418 2.91212 D31 -0.02228 -0.00001 0.00000 -0.00043 -0.00042 -0.02270 D32 3.11980 0.00000 0.00000 -0.00069 -0.00068 3.11912 D33 3.12754 0.00006 0.00000 -0.00225 -0.00224 3.12531 D34 -0.01356 0.00008 0.00000 -0.00251 -0.00250 -0.01606 D35 -1.72262 -0.00060 0.00000 -0.06654 -0.06654 -1.78916 D36 -1.07112 0.00097 0.00000 0.04273 0.04299 -1.02813 D37 3.05158 0.00059 0.00000 0.04811 0.04760 3.09918 D38 1.08944 0.00050 0.00000 0.03859 0.03884 1.12828 Item Value Threshold Converged? Maximum Force 0.004479 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.290629 0.001800 NO RMS Displacement 0.073598 0.001200 NO Predicted change in Energy=-2.477932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548159 0.380112 -0.195186 2 6 0 0.621709 -0.170496 0.208720 3 6 0 1.747672 0.654324 0.639560 4 6 0 1.556949 2.098995 0.657091 5 6 0 0.292037 2.630092 0.165208 6 6 0 -0.717382 1.816866 -0.228839 7 1 0 -1.390882 -0.237695 -0.505966 8 1 0 0.753555 -1.250897 0.248545 9 1 0 0.188811 3.715463 0.132761 10 1 0 -1.669115 2.211764 -0.576659 11 8 0 3.695588 2.403867 -0.716657 12 16 0 4.117077 1.032480 -0.964254 13 8 0 5.408417 0.453997 -0.768773 14 6 0 2.602457 2.939348 0.939781 15 1 0 2.557057 4.005060 0.748545 16 1 0 3.484940 2.638678 1.494251 17 6 0 2.973934 0.092610 0.867256 18 1 0 3.725785 0.551224 1.503396 19 1 0 3.143507 -0.972619 0.770071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354585 0.000000 3 C 2.458217 1.460734 0.000000 4 C 2.848230 2.495255 1.457312 0.000000 5 C 2.428626 2.820261 2.499508 1.457400 0.000000 6 C 1.447077 2.436028 2.860439 2.457041 1.354820 7 H 1.090161 2.136777 3.458099 3.937325 3.392182 8 H 2.133435 1.089144 2.184268 3.469024 3.909222 9 H 3.431507 3.910735 3.472386 2.181672 1.090751 10 H 2.181058 3.397037 3.947055 3.455770 2.138103 11 O 4.730423 4.114900 2.948661 2.560060 3.523212 12 S 4.772995 3.878224 2.886053 3.212549 4.296391 13 O 5.984586 4.925248 3.927415 4.424129 5.637824 14 C 4.214763 3.758849 2.458074 1.370838 2.456348 15 H 4.865515 4.633816 3.448828 2.154452 2.713141 16 H 4.921504 4.212142 2.772411 2.170079 3.458476 17 C 3.690065 2.456798 1.367877 2.465278 3.758225 18 H 4.602288 3.439818 2.160965 2.795653 4.231201 19 H 4.048457 2.705177 2.147634 3.459009 4.634250 6 7 8 9 10 6 C 0.000000 7 H 2.179822 0.000000 8 H 3.435509 2.488870 0.000000 9 H 2.134622 4.304749 4.999707 0.000000 10 H 1.087529 2.466224 4.305846 2.493246 0.000000 11 O 4.478486 5.735366 4.790039 3.839177 5.369967 12 S 4.952584 5.671066 4.242402 4.881917 5.917851 13 O 6.298759 6.839443 5.060568 6.220468 7.295075 14 C 3.694181 5.303824 4.631890 2.660700 4.590784 15 H 4.057761 5.929670 5.579220 2.464071 4.778348 16 H 4.615617 6.004001 4.913354 3.725263 5.570925 17 C 4.219040 4.587642 2.667939 4.628332 5.304113 18 H 4.933986 5.553396 3.695462 4.939760 6.015726 19 H 4.866777 4.767501 2.461971 5.578038 5.925818 11 12 13 14 15 11 O 0.000000 12 S 1.455904 0.000000 13 O 2.595860 1.428431 0.000000 14 C 2.055593 3.091208 4.119410 0.000000 15 H 2.450896 3.768763 4.800267 1.083685 0.000000 16 H 2.233299 3.003951 3.686988 1.084718 1.812193 17 C 2.893349 2.354689 2.955317 2.871789 3.936387 18 H 2.891683 2.544408 2.829038 2.698640 3.723534 19 H 3.730390 2.824207 3.087571 3.952850 5.012153 16 17 18 19 16 H 0.000000 17 C 2.671463 0.000000 18 H 2.101322 1.086407 0.000000 19 H 3.698984 1.083012 1.788550 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 -2.714913 -1.117372 -0.459271 2 6 0 -1.582396 -1.550356 0.144742 3 6 0 -0.586223 -0.616377 0.663457 4 6 0 -0.870665 0.807830 0.543106 5 6 0 -2.083067 1.208382 -0.159499 6 6 0 -2.970225 0.297147 -0.626552 7 1 0 -3.462150 -1.816095 -0.835933 8 1 0 -1.387967 -2.612720 0.285506 9 1 0 -2.250625 2.278333 -0.289376 10 1 0 -3.885360 0.595336 -1.132843 11 8 0 1.419552 1.179753 -0.538785 12 16 0 1.960309 -0.169615 -0.619072 13 8 0 3.244654 -0.635162 -0.201771 14 6 0 0.066441 1.741313 0.903159 15 1 0 -0.019829 2.785419 0.626079 16 1 0 0.877270 1.545505 1.596579 17 6 0 0.628127 -1.067968 1.102211 18 1 0 1.248993 -0.512680 1.799678 19 1 0 0.878599 -2.121574 1.111797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9959976 0.6988640 0.6012172 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 337.8987925301 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.005644 -0.000119 0.004406 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.349459514155E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-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 -0.000068939 -0.000087583 0.000134207 2 6 -0.000581609 -0.000226981 0.000046528 3 6 -0.004830487 0.000883461 -0.000644498 4 6 -0.001273378 -0.000100141 -0.001556251 5 6 -0.000923148 0.000426806 0.000720993 6 6 0.000122130 0.000275652 -0.000016845 7 1 -0.000083777 0.000091171 0.000108171 8 1 0.000436425 0.000015162 -0.000402306 9 1 -0.000071037 0.000023045 0.000402907 10 1 0.000011542 -0.000083740 -0.000188505 11 8 0.000675652 0.000813959 0.000479684 12 16 -0.000473462 -0.000577607 0.001713913 13 8 -0.000189738 -0.000200642 0.000068226 14 6 0.002077464 0.000799555 -0.001275399 15 1 -0.000367838 0.000153640 0.000248432 16 1 -0.000238416 0.000171074 -0.000014913 17 6 0.005678050 -0.002739599 0.001938560 18 1 0.000177333 0.000278553 -0.001305714 19 1 -0.000076769 0.000084216 -0.000457188 ------------------------------------------------------------------- Cartesian Forces: Max 0.005678050 RMS 0.001246712 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 0.006185638 RMS 0.001201134 Search for a saddle point. Step number 30 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 9 10 12 13 15 17 18 19 20 21 23 24 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11548 0.00340 0.00557 0.00858 0.01363 Eigenvalues --- 0.01551 0.01855 0.02167 0.02305 0.02601 Eigenvalues --- 0.02772 0.02901 0.03023 0.03282 0.04351 Eigenvalues --- 0.06282 0.07262 0.08170 0.08846 0.09741 Eigenvalues --- 0.10920 0.11022 0.11123 0.11203 0.12466 Eigenvalues --- 0.13296 0.15214 0.15619 0.15878 0.17038 Eigenvalues --- 0.23516 0.24176 0.24734 0.24875 0.25565 Eigenvalues --- 0.25945 0.26400 0.26586 0.27888 0.28122 Eigenvalues --- 0.32249 0.38992 0.44296 0.49553 0.51434 Eigenvalues --- 0.52487 0.53416 0.57780 0.65777 0.70735 Eigenvalues --- 1.11674 Eigenvectors required to have negative eigenvalues: R14 A19 D19 R13 D17 1 -0.68467 -0.26399 0.25798 0.25120 0.22110 R7 A20 D27 D30 A24 1 0.18268 -0.16874 -0.16397 -0.15433 0.15263 RFO step: Lambda0=2.023988049D-04 Lambda=-6.93642675D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04462348 RMS(Int)= 0.00068935 Iteration 2 RMS(Cart)= 0.00099493 RMS(Int)= 0.00011238 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00011238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55979 0.00026 0.00000 -0.00113 -0.00111 2.55868 R2 2.73458 0.00034 0.00000 0.00210 0.00218 2.73676 R3 2.06011 -0.00002 0.00000 -0.00001 -0.00001 2.06009 R4 2.76039 0.00025 0.00000 0.00161 0.00155 2.76194 R5 2.05818 0.00002 0.00000 0.00018 0.00018 2.05836 R6 2.75392 0.00146 0.00000 0.00506 0.00498 2.75890 R7 2.58491 0.00619 0.00000 0.00351 0.00351 2.58842 R8 2.75409 0.00047 0.00000 0.00316 0.00315 2.75723 R9 2.59051 0.00209 0.00000 -0.00433 -0.00433 2.58618 R10 2.56024 -0.00001 0.00000 -0.00177 -0.00171 2.55853 R11 2.06122 0.00002 0.00000 -0.00025 -0.00025 2.06097 R12 2.05513 0.00002 0.00000 0.00027 0.00027 2.05540 R13 2.75126 0.00024 0.00000 -0.00166 -0.00166 2.74961 R14 3.88451 -0.00183 0.00000 0.04723 0.04723 3.93174 R15 2.69934 -0.00008 0.00000 -0.00128 -0.00128 2.69806 R16 2.04787 0.00012 0.00000 0.00040 0.00040 2.04827 R17 2.04982 -0.00025 0.00000 -0.00126 -0.00126 2.04856 R18 2.05301 -0.00052 0.00000 -0.00159 -0.00159 2.05143 R19 2.04660 -0.00005 0.00000 -0.00018 -0.00018 2.04641 A1 2.10773 0.00024 0.00000 0.00118 0.00105 2.10878 A2 2.12030 -0.00001 0.00000 0.00083 0.00089 2.12118 A3 2.05515 -0.00022 0.00000 -0.00201 -0.00194 2.05321 A4 2.12249 -0.00009 0.00000 0.00069 0.00041 2.12291 A5 2.11608 0.00033 0.00000 0.00215 0.00227 2.11836 A6 2.04433 -0.00024 0.00000 -0.00267 -0.00254 2.04179 A7 2.05153 -0.00021 0.00000 -0.00077 -0.00114 2.05039 A8 2.10394 0.00019 0.00000 -0.00103 -0.00085 2.10309 A9 2.12047 -0.00005 0.00000 0.00220 0.00239 2.12285 A10 2.06097 0.00005 0.00000 0.00169 0.00118 2.06215 A11 2.10641 -0.00054 0.00000 0.00447 0.00446 2.11087 A12 2.10383 0.00053 0.00000 -0.00105 -0.00108 2.10275 A13 2.12478 -0.00018 0.00000 -0.00052 -0.00070 2.12408 A14 2.04294 0.00001 0.00000 -0.00129 -0.00121 2.04173 A15 2.11545 0.00017 0.00000 0.00177 0.00185 2.11730 A16 2.09679 0.00018 0.00000 0.00091 0.00084 2.09763 A17 2.06043 -0.00020 0.00000 -0.00222 -0.00218 2.05824 A18 2.12597 0.00001 0.00000 0.00131 0.00135 2.12731 A19 2.13693 -0.00598 0.00000 -0.01475 -0.01475 2.12218 A20 2.23943 0.00059 0.00000 0.00788 0.00788 2.24731 A21 1.65060 -0.00011 0.00000 0.01992 0.01985 1.67044 A22 2.13473 -0.00013 0.00000 0.00002 -0.00023 2.13449 A23 2.16033 0.00003 0.00000 0.00605 0.00611 2.16644 A24 1.70748 0.00223 0.00000 0.02504 0.02494 1.73242 A25 1.47772 -0.00185 0.00000 -0.04421 -0.04415 1.43357 A26 1.97891 0.00007 0.00000 -0.00644 -0.00625 1.97266 A27 2.14662 0.00045 0.00000 0.00106 0.00102 2.14764 A28 2.12861 -0.00019 0.00000 -0.00017 -0.00021 2.12839 A29 1.93841 0.00019 0.00000 0.00554 0.00549 1.94391 D1 0.01316 0.00016 0.00000 0.00665 0.00669 0.01984 D2 3.12854 0.00053 0.00000 0.01447 0.01450 -3.14014 D3 -3.12976 -0.00003 0.00000 0.00451 0.00454 -3.12522 D4 -0.01437 0.00033 0.00000 0.01234 0.01235 -0.00202 D5 -0.01772 -0.00017 0.00000 0.01888 0.01891 0.00120 D6 3.12366 -0.00013 0.00000 0.01679 0.01680 3.14046 D7 3.12515 0.00002 0.00000 0.02094 0.02098 -3.13706 D8 -0.01666 0.00006 0.00000 0.01885 0.01886 0.00220 D9 0.03005 -0.00002 0.00000 -0.04686 -0.04685 -0.01680 D10 -2.98433 0.00066 0.00000 -0.05051 -0.05052 -3.03486 D11 -3.08636 -0.00037 0.00000 -0.05444 -0.05440 -3.14077 D12 0.18243 0.00030 0.00000 -0.05809 -0.05807 0.12436 D13 -0.06705 -0.00014 0.00000 0.06115 0.06116 -0.00590 D14 -3.04393 -0.00042 0.00000 0.02636 0.02630 -3.01763 D15 2.94606 -0.00080 0.00000 0.06458 0.06461 3.01067 D16 -0.03082 -0.00108 0.00000 0.02980 0.02975 -0.00106 D17 -2.75039 -0.00139 0.00000 -0.02761 -0.02762 -2.77801 D18 -0.03608 -0.00001 0.00000 -0.00745 -0.00745 -0.04353 D19 0.52350 -0.00067 0.00000 -0.03117 -0.03117 0.49233 D20 -3.04537 0.00070 0.00000 -0.01101 -0.01100 -3.05637 D21 0.06529 0.00014 0.00000 -0.03858 -0.03860 0.02670 D22 -3.08246 -0.00015 0.00000 -0.04559 -0.04558 -3.12804 D23 3.04242 0.00031 0.00000 -0.00330 -0.00336 3.03906 D24 -0.10533 0.00002 0.00000 -0.01032 -0.01035 -0.11567 D25 1.11385 -0.00307 0.00000 -0.03650 -0.03653 1.07732 D26 2.89858 -0.00048 0.00000 0.00687 0.00688 2.90546 D27 -0.39824 -0.00077 0.00000 0.00322 0.00323 -0.39501 D28 -1.85898 -0.00331 0.00000 -0.07241 -0.07243 -1.93141 D29 -0.07424 -0.00072 0.00000 -0.02904 -0.02902 -0.10326 D30 2.91212 -0.00101 0.00000 -0.03269 -0.03267 2.87946 D31 -0.02270 0.00000 0.00000 -0.00205 -0.00206 -0.02476 D32 3.11912 -0.00003 0.00000 0.00012 0.00014 3.11926 D33 3.12531 0.00031 0.00000 0.00526 0.00524 3.13054 D34 -0.01606 0.00027 0.00000 0.00744 0.00744 -0.00862 D35 -1.78916 0.00034 0.00000 -0.04285 -0.04285 -1.83200 D36 -1.02813 0.00015 0.00000 0.04734 0.04764 -0.98049 D37 3.09918 -0.00012 0.00000 0.03830 0.03789 3.13707 D38 1.12828 0.00012 0.00000 0.05074 0.05086 1.17913 Item Value Threshold Converged? Maximum Force 0.006186 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.156838 0.001800 NO RMS Displacement 0.044289 0.001200 NO Predicted change in Energy=-2.623363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546960 0.381177 -0.205642 2 6 0 0.633641 -0.164593 0.170681 3 6 0 1.750773 0.662146 0.623076 4 6 0 1.556380 2.109041 0.635289 5 6 0 0.269904 2.634585 0.190704 6 6 0 -0.737462 1.816790 -0.195968 7 1 0 -1.384167 -0.237932 -0.528481 8 1 0 0.787118 -1.242953 0.165549 9 1 0 0.149937 3.718578 0.195272 10 1 0 -1.704452 2.204492 -0.508457 11 8 0 3.758591 2.385138 -0.722032 12 16 0 4.141400 0.997756 -0.935895 13 8 0 5.409884 0.377632 -0.724054 14 6 0 2.596230 2.956515 0.906244 15 1 0 2.539940 4.021934 0.715065 16 1 0 3.487327 2.670396 1.453279 17 6 0 2.973000 0.099369 0.879230 18 1 0 3.721236 0.570174 1.509263 19 1 0 3.141637 -0.967071 0.795726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353996 0.000000 3 C 2.458718 1.461555 0.000000 4 C 2.848986 2.497342 1.459946 0.000000 5 C 2.429446 2.822783 2.504084 1.459066 0.000000 6 C 1.448230 2.437260 2.862753 2.457257 1.353917 7 H 1.090154 2.136763 3.458912 3.938206 3.391834 8 H 2.134326 1.089239 2.183430 3.471064 3.911962 9 H 3.432877 3.913259 3.476704 2.182271 1.090621 10 H 2.180817 3.397127 3.949403 3.456920 2.138198 11 O 4.777059 4.130784 2.968055 2.601592 3.614727 12 S 4.784784 3.857453 2.873694 3.222716 4.351657 13 O 5.979361 4.889484 3.909578 4.437914 5.687707 14 C 4.212873 3.759538 2.461526 1.368545 2.455082 15 H 4.861251 4.632207 3.452452 2.152420 2.711596 16 H 4.926258 4.222054 2.781713 2.170894 3.456470 17 C 3.694114 2.458519 1.369734 2.470850 3.769365 18 H 4.603708 3.444551 2.162525 2.796166 4.232267 19 H 4.052932 2.706417 2.149106 3.464281 4.645947 6 7 8 9 10 6 C 0.000000 7 H 2.179605 0.000000 8 H 3.437597 2.491230 0.000000 9 H 2.134794 4.304796 5.002367 0.000000 10 H 1.087672 2.463416 4.306633 2.495286 0.000000 11 O 4.562265 5.776324 4.772892 3.954983 5.470200 12 S 5.002160 5.676690 4.181527 4.961268 5.984389 13 O 6.335607 6.824683 4.978720 6.298739 7.348312 14 C 3.691524 5.301555 4.632175 2.659054 4.589421 15 H 4.053888 5.923806 5.576145 2.464614 4.776501 16 H 4.614922 6.009759 4.925818 3.717450 5.569564 17 C 4.227661 4.591332 2.662564 4.640706 5.313735 18 H 4.933747 5.556131 3.701628 4.938947 6.015005 19 H 4.876551 4.771590 2.452956 5.591611 5.936689 11 12 13 14 15 11 O 0.000000 12 S 1.455028 0.000000 13 O 2.599395 1.427754 0.000000 14 C 2.080586 3.101251 4.150320 0.000000 15 H 2.495889 3.799473 4.856808 1.083898 0.000000 16 H 2.210641 2.988927 3.700510 1.084051 1.808081 17 C 2.899299 2.338149 2.930249 2.882008 3.949811 18 H 2.876485 2.517571 2.806477 2.706270 3.733746 19 H 3.731156 2.803316 3.043502 3.962854 5.025805 16 17 18 19 16 H 0.000000 17 C 2.684072 0.000000 18 H 2.113949 1.085568 0.000000 19 H 3.712552 1.082915 1.791143 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 -2.706946 -1.148878 -0.448859 2 6 0 -1.551177 -1.556504 0.126765 3 6 0 -0.576653 -0.601053 0.649793 4 6 0 -0.884072 0.819328 0.510315 5 6 0 -2.133230 1.192217 -0.144995 6 6 0 -3.009282 0.260458 -0.589348 7 1 0 -3.439576 -1.863230 -0.824879 8 1 0 -1.314128 -2.614032 0.235778 9 1 0 -2.337566 2.258306 -0.250610 10 1 0 -3.950672 0.535099 -1.059867 11 8 0 1.457401 1.189023 -0.561652 12 16 0 1.974262 -0.170528 -0.601445 13 8 0 3.245584 -0.656497 -0.170102 14 6 0 0.037858 1.774760 0.842145 15 1 0 -0.074844 2.813373 0.553324 16 1 0 0.863610 1.611858 1.525345 17 6 0 0.638312 -1.030885 1.113769 18 1 0 1.251916 -0.448658 1.794180 19 1 0 0.900325 -2.081119 1.146378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0078187 0.6942883 0.5942297 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 337.4844496628 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.007790 0.000329 -0.003532 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369677117800E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 -0.000134531 0.000233058 -0.000139961 2 6 0.000299148 -0.000002558 0.000155682 3 6 -0.002642389 0.001024370 -0.000442652 4 6 -0.001685409 -0.001152895 -0.000262993 5 6 0.000117692 0.000019422 0.000136533 6 6 -0.000112754 -0.000222602 -0.000092291 7 1 -0.000050771 -0.000008565 0.000097588 8 1 -0.000016485 -0.000029310 0.000075985 9 1 0.000014158 0.000024031 -0.000027738 10 1 0.000013542 0.000005686 -0.000069670 11 8 0.000086991 -0.000766413 0.000154251 12 16 0.000198760 0.000918047 -0.000729209 13 8 0.000391284 -0.000053076 0.000057790 14 6 0.001771849 0.001321592 0.000647199 15 1 -0.000237990 -0.000028927 -0.000202477 16 1 0.000079195 -0.000256138 -0.000164553 17 6 0.002034813 -0.001003921 0.000832636 18 1 -0.000061995 0.000041555 0.000164275 19 1 -0.000065110 -0.000063356 -0.000190397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642389 RMS 0.000680745 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 0.003101970 RMS 0.000643094 Search for a saddle point. Step number 31 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 8 9 10 12 13 15 16 17 18 19 20 21 23 24 25 26 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10115 0.00324 0.00660 0.00798 0.01300 Eigenvalues --- 0.01583 0.01998 0.02187 0.02379 0.02610 Eigenvalues --- 0.02773 0.02907 0.03037 0.03315 0.04611 Eigenvalues --- 0.06309 0.07533 0.08248 0.08770 0.09736 Eigenvalues --- 0.10921 0.11027 0.11120 0.11173 0.12607 Eigenvalues --- 0.13346 0.15225 0.15626 0.15886 0.17077 Eigenvalues --- 0.23563 0.24357 0.24736 0.24981 0.25788 Eigenvalues --- 0.26103 0.26413 0.26605 0.28015 0.28125 Eigenvalues --- 0.32108 0.39697 0.44505 0.49579 0.51565 Eigenvalues --- 0.52515 0.53452 0.59741 0.66060 0.70849 Eigenvalues --- 1.12026 Eigenvectors required to have negative eigenvalues: R14 D19 R13 A19 D17 1 -0.72351 0.25443 0.24399 -0.22129 0.20166 D27 A20 R7 D30 D35 1 -0.18217 -0.16821 0.16345 -0.15561 0.11703 RFO step: Lambda0=1.817207746D-05 Lambda=-1.14179996D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02011073 RMS(Int)= 0.00014493 Iteration 2 RMS(Cart)= 0.00023966 RMS(Int)= 0.00002219 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55868 0.00014 0.00000 0.00142 0.00143 2.56011 R2 2.73676 -0.00023 0.00000 -0.00096 -0.00095 2.73581 R3 2.06009 0.00001 0.00000 -0.00003 -0.00003 2.06007 R4 2.76194 -0.00015 0.00000 -0.00221 -0.00221 2.75973 R5 2.05836 0.00003 0.00000 -0.00003 -0.00003 2.05833 R6 2.75890 -0.00005 0.00000 -0.00155 -0.00157 2.75733 R7 2.58842 0.00227 0.00000 0.01127 0.01127 2.59969 R8 2.75723 0.00004 0.00000 -0.00195 -0.00196 2.75527 R9 2.58618 0.00240 0.00000 0.00822 0.00822 2.59440 R10 2.55853 0.00014 0.00000 0.00130 0.00131 2.55984 R11 2.06097 0.00002 0.00000 0.00000 0.00000 2.06098 R12 2.05540 0.00001 0.00000 -0.00001 -0.00001 2.05539 R13 2.74961 -0.00057 0.00000 -0.00166 -0.00166 2.74795 R14 3.93174 0.00076 0.00000 -0.01659 -0.01659 3.91514 R15 2.69806 0.00038 0.00000 0.00055 0.00055 2.69861 R16 2.04827 0.00002 0.00000 -0.00019 -0.00019 2.04808 R17 2.04856 0.00005 0.00000 -0.00048 -0.00048 2.04808 R18 2.05143 0.00007 0.00000 -0.00122 -0.00122 2.05020 R19 2.04641 0.00007 0.00000 -0.00112 -0.00112 2.04530 A1 2.10878 -0.00006 0.00000 0.00006 0.00003 2.10881 A2 2.12118 0.00004 0.00000 -0.00029 -0.00028 2.12091 A3 2.05321 0.00002 0.00000 0.00024 0.00025 2.05346 A4 2.12291 0.00004 0.00000 -0.00137 -0.00142 2.12148 A5 2.11836 -0.00001 0.00000 0.00045 0.00047 2.11883 A6 2.04179 -0.00002 0.00000 0.00088 0.00090 2.04269 A7 2.05039 0.00014 0.00000 0.00153 0.00144 2.05183 A8 2.10309 -0.00019 0.00000 0.00139 0.00143 2.10451 A9 2.12285 0.00008 0.00000 -0.00221 -0.00218 2.12068 A10 2.06215 -0.00022 0.00000 0.00026 0.00016 2.06232 A11 2.11087 0.00094 0.00000 -0.00351 -0.00346 2.10741 A12 2.10275 -0.00070 0.00000 0.00246 0.00249 2.10524 A13 2.12408 0.00015 0.00000 -0.00099 -0.00106 2.12303 A14 2.04173 -0.00008 0.00000 0.00093 0.00096 2.04269 A15 2.11730 -0.00007 0.00000 0.00010 0.00013 2.11743 A16 2.09763 -0.00004 0.00000 0.00024 0.00020 2.09782 A17 2.05824 0.00002 0.00000 0.00015 0.00017 2.05841 A18 2.12731 0.00002 0.00000 -0.00040 -0.00038 2.12693 A19 2.12218 0.00310 0.00000 0.00933 0.00933 2.13151 A20 2.24731 -0.00032 0.00000 -0.00042 -0.00042 2.24689 A21 1.67044 0.00245 0.00000 0.00736 0.00737 1.67781 A22 2.13449 -0.00068 0.00000 -0.00413 -0.00412 2.13037 A23 2.16644 0.00030 0.00000 -0.00131 -0.00132 2.16512 A24 1.73242 -0.00150 0.00000 -0.01035 -0.01035 1.72207 A25 1.43357 -0.00059 0.00000 0.00239 0.00239 1.43597 A26 1.97266 0.00030 0.00000 0.00549 0.00549 1.97815 A27 2.14764 -0.00006 0.00000 -0.00241 -0.00241 2.14522 A28 2.12839 -0.00011 0.00000 -0.00222 -0.00222 2.12617 A29 1.94391 0.00015 0.00000 0.00570 0.00570 1.94960 D1 0.01984 -0.00006 0.00000 0.00834 0.00835 0.02819 D2 -3.14014 -0.00014 0.00000 0.00527 0.00527 -3.13488 D3 -3.12522 0.00005 0.00000 0.01156 0.01156 -3.11366 D4 -0.00202 -0.00003 0.00000 0.00848 0.00848 0.00646 D5 0.00120 0.00000 0.00000 -0.01585 -0.01584 -0.01465 D6 3.14046 0.00003 0.00000 -0.02030 -0.02030 3.12016 D7 -3.13706 -0.00011 0.00000 -0.01894 -0.01894 3.12719 D8 0.00220 -0.00007 0.00000 -0.02339 -0.02339 -0.02119 D9 -0.01680 0.00000 0.00000 0.01398 0.01397 -0.00282 D10 -3.03486 -0.00019 0.00000 0.00781 0.00779 -3.02706 D11 -3.14077 0.00008 0.00000 0.01693 0.01693 -3.12384 D12 0.12436 -0.00011 0.00000 0.01076 0.01075 0.13511 D13 -0.00590 0.00011 0.00000 -0.02852 -0.02853 -0.03442 D14 -3.01763 -0.00001 0.00000 -0.02180 -0.02182 -3.03946 D15 3.01067 0.00028 0.00000 -0.02200 -0.02201 2.98866 D16 -0.00106 0.00016 0.00000 -0.01528 -0.01531 -0.01637 D17 -2.77801 0.00024 0.00000 0.01203 0.01203 -2.76599 D18 -0.04353 0.00021 0.00000 0.01655 0.01655 -0.02698 D19 0.49233 0.00004 0.00000 0.00532 0.00533 0.49765 D20 -3.05637 0.00002 0.00000 0.00984 0.00985 -3.04652 D21 0.02670 -0.00018 0.00000 0.02223 0.02222 0.04891 D22 -3.12804 -0.00009 0.00000 0.02611 0.02611 -3.10193 D23 3.03906 0.00007 0.00000 0.01509 0.01506 3.05412 D24 -0.11567 0.00016 0.00000 0.01897 0.01896 -0.09672 D25 1.07732 0.00096 0.00000 0.00507 0.00506 1.08238 D26 2.90546 0.00062 0.00000 -0.00360 -0.00360 2.90186 D27 -0.39501 0.00002 0.00000 -0.00271 -0.00271 -0.39772 D28 -1.93141 0.00080 0.00000 0.01212 0.01212 -1.91929 D29 -0.10326 0.00046 0.00000 0.00345 0.00345 -0.09981 D30 2.87946 -0.00014 0.00000 0.00433 0.00434 2.88380 D31 -0.02476 0.00012 0.00000 -0.00001 -0.00001 -0.02477 D32 3.11926 0.00009 0.00000 0.00462 0.00462 3.12388 D33 3.13054 0.00002 0.00000 -0.00407 -0.00408 3.12646 D34 -0.00862 -0.00001 0.00000 0.00056 0.00055 -0.00807 D35 -1.83200 -0.00008 0.00000 -0.00587 -0.00587 -1.83787 D36 -0.98049 -0.00044 0.00000 0.00897 0.00895 -0.97154 D37 3.13707 -0.00004 0.00000 0.01370 0.01371 -3.13241 D38 1.17913 -0.00040 0.00000 0.00698 0.00700 1.18613 Item Value Threshold Converged? Maximum Force 0.003102 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.068844 0.001800 NO RMS Displacement 0.020156 0.001200 NO Predicted change in Energy=-4.845743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557253 0.379705 -0.191436 2 6 0 0.623791 -0.168059 0.183316 3 6 0 1.745501 0.659026 0.619685 4 6 0 1.552037 2.105176 0.635412 5 6 0 0.273320 2.633425 0.175323 6 6 0 -0.737725 1.816077 -0.205063 7 1 0 -1.402555 -0.239339 -0.492524 8 1 0 0.771799 -1.247149 0.191102 9 1 0 0.162109 3.718236 0.158841 10 1 0 -1.698579 2.205857 -0.533463 11 8 0 3.769985 2.400520 -0.698129 12 16 0 4.153897 1.019151 -0.941001 13 8 0 5.421902 0.394922 -0.736512 14 6 0 2.596545 2.949985 0.918503 15 1 0 2.542990 4.015357 0.726839 16 1 0 3.480613 2.657371 1.472958 17 6 0 2.975882 0.095571 0.867117 18 1 0 3.724220 0.566487 1.495832 19 1 0 3.145477 -0.969147 0.772052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354751 0.000000 3 C 2.457359 1.460384 0.000000 4 C 2.847812 2.496724 1.459118 0.000000 5 C 2.429736 2.823333 2.502604 1.458028 0.000000 6 C 1.447729 2.437491 2.861012 2.456214 1.354608 7 H 1.090140 2.137269 3.457503 3.936827 3.392248 8 H 2.135268 1.089221 2.182953 3.470485 3.912491 9 H 3.433069 3.913699 3.475381 2.181968 1.090621 10 H 2.180467 3.397448 3.947673 3.455851 2.138592 11 O 4.802647 4.156090 2.977914 2.604776 3.611625 12 S 4.813074 3.890400 2.892370 3.230203 4.348671 13 O 6.003969 4.917815 3.927461 4.447809 5.687727 14 C 4.217197 3.762242 2.462125 1.372895 2.459655 15 H 4.865460 4.634621 3.451438 2.153866 2.713910 16 H 4.925681 4.219913 2.780660 2.173892 3.459936 17 C 3.699231 2.463619 1.375697 2.473770 3.771356 18 H 4.605732 3.445999 2.165993 2.797546 4.233756 19 H 4.056836 2.710581 2.152695 3.465427 4.645847 6 7 8 9 10 6 C 0.000000 7 H 2.179304 0.000000 8 H 3.437872 2.492156 0.000000 9 H 2.135494 4.305212 5.002781 0.000000 10 H 1.087665 2.463390 4.307089 2.495743 0.000000 11 O 4.572105 5.810878 4.804721 3.935422 5.474505 12 S 5.010456 5.714814 4.225680 4.942579 5.985469 13 O 6.343747 6.858210 5.018001 6.285817 7.349964 14 C 3.696689 5.306184 4.634086 2.663414 4.594565 15 H 4.058123 5.929301 5.578360 2.465663 4.780539 16 H 4.617132 6.008276 4.922002 3.723548 5.572577 17 C 4.230909 4.596901 2.667935 4.641409 5.316533 18 H 4.935937 5.557583 3.702484 4.940618 6.017667 19 H 4.877652 4.776648 2.459499 5.589998 5.937162 11 12 13 14 15 11 O 0.000000 12 S 1.454151 0.000000 13 O 2.598601 1.428046 0.000000 14 C 2.071805 3.100198 4.153320 0.000000 15 H 2.478659 3.788663 4.851503 1.083799 0.000000 16 H 2.205295 2.994040 3.710665 1.083798 1.811065 17 C 2.897134 2.347341 2.940111 2.879969 3.946112 18 H 2.859937 2.515489 2.809790 2.699264 3.725770 19 H 3.729089 2.811546 3.052632 3.960098 5.020988 16 17 18 19 16 H 0.000000 17 C 2.680413 0.000000 18 H 2.105152 1.084921 0.000000 19 H 3.708803 1.082324 1.793592 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 -2.728926 -1.133938 -0.443765 2 6 0 -1.575897 -1.554340 0.129941 3 6 0 -0.588396 -0.608567 0.642851 4 6 0 -0.885055 0.814149 0.512860 5 6 0 -2.121193 1.200974 -0.156598 6 6 0 -3.007944 0.278011 -0.600193 7 1 0 -3.477280 -1.840448 -0.803229 8 1 0 -1.353667 -2.614238 0.246705 9 1 0 -2.306276 2.268955 -0.277489 10 1 0 -3.938717 0.562813 -1.085541 11 8 0 1.470954 1.193894 -0.531108 12 16 0 1.982873 -0.165148 -0.605251 13 8 0 3.251094 -0.666681 -0.181702 14 6 0 0.046405 1.760146 0.862590 15 1 0 -0.055814 2.800917 0.578041 16 1 0 0.862740 1.581909 1.552842 17 6 0 0.632309 -1.049688 1.098738 18 1 0 1.249610 -0.474774 1.780989 19 1 0 0.889235 -2.100939 1.115639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0092524 0.6905367 0.5913408 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 337.2609073747 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004020 0.000458 0.002258 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369299978263E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 0.000153069 -0.000038979 0.000194209 2 6 0.000009864 0.000171028 -0.000054996 3 6 0.002915283 -0.000983686 0.001040784 4 6 0.001889880 0.000281618 0.000045654 5 6 0.000048478 -0.000074482 0.000109708 6 6 0.000175596 0.000047793 -0.000186712 7 1 0.000064165 -0.000005546 -0.000182118 8 1 -0.000026239 0.000012402 0.000053436 9 1 -0.000070536 -0.000014087 0.000190614 10 1 -0.000034647 0.000009150 0.000130479 11 8 -0.000665580 0.000614563 0.000254006 12 16 0.000121008 -0.000714964 0.000360315 13 8 -0.000058234 0.000033465 -0.000028979 14 6 -0.001087979 -0.000774527 -0.001062784 15 1 -0.000099378 -0.000004002 0.000047263 16 1 -0.000126956 -0.000173233 0.000151464 17 6 -0.002887845 0.001658276 -0.001292511 18 1 -0.000161037 -0.000113402 0.000188734 19 1 -0.000158911 0.000068613 0.000041433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915283 RMS 0.000748018 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 0.003720873 RMS 0.000535314 Search for a saddle point. Step number 32 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 8 9 10 12 13 15 17 18 19 20 21 23 24 25 26 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08492 -0.00210 0.00669 0.00767 0.01266 Eigenvalues --- 0.01635 0.01874 0.02160 0.02232 0.02616 Eigenvalues --- 0.02768 0.02912 0.03038 0.03318 0.04642 Eigenvalues --- 0.06290 0.07579 0.08388 0.08870 0.09729 Eigenvalues --- 0.10921 0.11027 0.11122 0.11206 0.12618 Eigenvalues --- 0.13460 0.15220 0.15625 0.15906 0.17105 Eigenvalues --- 0.23590 0.24479 0.24747 0.25277 0.25909 Eigenvalues --- 0.26253 0.26454 0.26622 0.28086 0.28134 Eigenvalues --- 0.32217 0.40560 0.44560 0.49688 0.51757 Eigenvalues --- 0.52575 0.53615 0.60228 0.66358 0.71012 Eigenvalues --- 1.12368 Eigenvectors required to have negative eigenvalues: R14 D19 R13 D17 D27 1 -0.74073 0.25019 0.23246 0.19462 -0.18967 A19 A20 R7 D30 R6 1 -0.18433 -0.16690 0.16635 -0.15890 -0.12012 RFO step: Lambda0=4.193482654D-06 Lambda=-2.10495100D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13435722 RMS(Int)= 0.00901564 Iteration 2 RMS(Cart)= 0.01574575 RMS(Int)= 0.00088008 Iteration 3 RMS(Cart)= 0.00031165 RMS(Int)= 0.00086531 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00086531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56011 -0.00023 0.00000 0.00557 0.00597 2.56608 R2 2.73581 -0.00007 0.00000 -0.00374 -0.00327 2.73254 R3 2.06007 0.00000 0.00000 -0.00013 -0.00013 2.05994 R4 2.75973 -0.00019 0.00000 -0.00526 -0.00531 2.75441 R5 2.05833 -0.00002 0.00000 -0.00021 -0.00021 2.05812 R6 2.75733 -0.00070 0.00000 0.00277 0.00230 2.75963 R7 2.59969 -0.00372 0.00000 0.03929 0.03929 2.63898 R8 2.75527 -0.00018 0.00000 -0.00569 -0.00606 2.74921 R9 2.59440 -0.00214 0.00000 0.02154 0.02154 2.61594 R10 2.55984 -0.00017 0.00000 0.00488 0.00497 2.56480 R11 2.06098 -0.00001 0.00000 -0.00030 -0.00030 2.06068 R12 2.05539 -0.00001 0.00000 0.00013 0.00013 2.05552 R13 2.74795 0.00061 0.00000 -0.00666 -0.00666 2.74129 R14 3.91514 -0.00078 0.00000 -0.02139 -0.02139 3.89376 R15 2.69861 -0.00007 0.00000 0.00343 0.00343 2.70205 R16 2.04808 -0.00001 0.00000 -0.00240 -0.00240 2.04568 R17 2.04808 0.00002 0.00000 -0.00137 -0.00137 2.04671 R18 2.05020 -0.00005 0.00000 -0.00461 -0.00461 2.04559 R19 2.04530 -0.00010 0.00000 -0.00458 -0.00458 2.04071 A1 2.10881 -0.00005 0.00000 0.00172 -0.00003 2.10878 A2 2.12091 0.00001 0.00000 -0.00187 -0.00111 2.11980 A3 2.05346 0.00004 0.00000 0.00015 0.00091 2.05438 A4 2.12148 0.00001 0.00000 -0.00165 -0.00393 2.11755 A5 2.11883 -0.00001 0.00000 -0.00263 -0.00159 2.11724 A6 2.04269 0.00000 0.00000 0.00466 0.00570 2.04839 A7 2.05183 0.00005 0.00000 0.00269 -0.00095 2.05088 A8 2.10451 -0.00012 0.00000 -0.00329 -0.00226 2.10225 A9 2.12068 0.00005 0.00000 -0.00556 -0.00451 2.11617 A10 2.06232 0.00008 0.00000 0.00380 0.00030 2.06262 A11 2.10741 0.00006 0.00000 -0.01912 -0.01748 2.08993 A12 2.10524 -0.00015 0.00000 0.01254 0.01416 2.11940 A13 2.12303 -0.00002 0.00000 -0.00068 -0.00363 2.11940 A14 2.04269 0.00001 0.00000 0.00083 0.00217 2.04486 A15 2.11743 0.00001 0.00000 -0.00036 0.00097 2.11841 A16 2.09782 -0.00007 0.00000 0.00142 -0.00091 2.09691 A17 2.05841 0.00005 0.00000 0.00056 0.00125 2.05966 A18 2.12693 0.00002 0.00000 -0.00170 -0.00102 2.12592 A19 2.13151 -0.00116 0.00000 -0.02210 -0.02210 2.10942 A20 2.24689 0.00001 0.00000 -0.01016 -0.01016 2.23673 A21 1.67781 -0.00112 0.00000 -0.00663 -0.00663 1.67119 A22 2.13037 0.00007 0.00000 0.00336 0.00336 2.13373 A23 2.16512 -0.00016 0.00000 0.00000 -0.00003 2.16510 A24 1.72207 0.00081 0.00000 0.01797 0.01796 1.74003 A25 1.43597 0.00023 0.00000 -0.00867 -0.00867 1.42730 A26 1.97815 0.00012 0.00000 -0.00372 -0.00370 1.97445 A27 2.14522 -0.00001 0.00000 -0.00528 -0.00534 2.13988 A28 2.12617 -0.00019 0.00000 0.00310 0.00304 2.12921 A29 1.94960 0.00009 0.00000 0.00906 0.00900 1.95860 D1 0.02819 -0.00003 0.00000 -0.08910 -0.08895 -0.06076 D2 -3.13488 0.00000 0.00000 -0.06670 -0.06658 3.08173 D3 -3.11366 -0.00008 0.00000 -0.11188 -0.11182 3.05771 D4 0.00646 -0.00005 0.00000 -0.08948 -0.08945 -0.08299 D5 -0.01465 0.00004 0.00000 0.11901 0.11891 0.10427 D6 3.12016 0.00009 0.00000 0.16519 0.16517 -2.99786 D7 3.12719 0.00008 0.00000 0.14093 0.14095 -3.01504 D8 -0.02119 0.00013 0.00000 0.18712 0.18721 0.16602 D9 -0.00282 -0.00003 0.00000 -0.05714 -0.05698 -0.05980 D10 -3.02706 0.00015 0.00000 0.00164 0.00173 -3.02533 D11 -3.12384 -0.00006 0.00000 -0.07852 -0.07842 3.08093 D12 0.13511 0.00012 0.00000 -0.01975 -0.01971 0.11540 D13 -0.03442 0.00008 0.00000 0.17090 0.17096 0.13654 D14 -3.03946 0.00016 0.00000 0.19280 0.19259 -2.84687 D15 2.98866 -0.00011 0.00000 0.11172 0.11191 3.10058 D16 -0.01637 -0.00003 0.00000 0.13362 0.13354 0.11717 D17 -2.76599 0.00015 0.00000 -0.10125 -0.10132 -2.86731 D18 -0.02698 -0.00017 0.00000 -0.07790 -0.07795 -0.10493 D19 0.49765 0.00033 0.00000 -0.04069 -0.04063 0.45702 D20 -3.04652 0.00002 0.00000 -0.01734 -0.01727 -3.06379 D21 0.04891 -0.00008 0.00000 -0.14741 -0.14722 -0.09831 D22 -3.10193 -0.00012 0.00000 -0.17238 -0.17226 3.00900 D23 3.05412 -0.00014 0.00000 -0.17186 -0.17183 2.88229 D24 -0.09672 -0.00018 0.00000 -0.19683 -0.19687 -0.29358 D25 1.08238 -0.00054 0.00000 -0.02680 -0.02697 1.05541 D26 2.90186 -0.00030 0.00000 -0.00860 -0.00877 2.89310 D27 -0.39772 -0.00006 0.00000 -0.01190 -0.01207 -0.40979 D28 -1.91929 -0.00048 0.00000 -0.00359 -0.00343 -1.92271 D29 -0.09981 -0.00024 0.00000 0.01461 0.01478 -0.08503 D30 2.88380 0.00000 0.00000 0.01131 0.01148 2.89527 D31 -0.02477 0.00002 0.00000 0.00319 0.00320 -0.02157 D32 3.12388 -0.00003 0.00000 -0.04486 -0.04486 3.07902 D33 3.12646 0.00006 0.00000 0.02922 0.02929 -3.12743 D34 -0.00807 0.00001 0.00000 -0.01883 -0.01878 -0.02685 D35 -1.83787 -0.00004 0.00000 0.22380 0.22380 -1.61407 D36 -0.97154 -0.00011 0.00000 -0.20642 -0.20645 -1.17799 D37 -3.13241 -0.00008 0.00000 -0.21238 -0.21240 2.93838 D38 1.18613 -0.00016 0.00000 -0.20615 -0.20610 0.98003 Item Value Threshold Converged? Maximum Force 0.003721 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.491317 0.001800 NO RMS Displacement 0.134433 0.001200 NO Predicted change in Energy=-6.849954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524785 0.404805 -0.285221 2 6 0 0.640032 -0.152333 0.135153 3 6 0 1.723795 0.665977 0.664626 4 6 0 1.541306 2.114836 0.655632 5 6 0 0.236151 2.640604 0.285990 6 6 0 -0.757124 1.825748 -0.151621 7 1 0 -1.306064 -0.194773 -0.752518 8 1 0 0.801698 -1.228398 0.089219 9 1 0 0.079075 3.712931 0.406638 10 1 0 -1.752264 2.203864 -0.374980 11 8 0 3.636076 2.280462 -0.866904 12 16 0 4.163749 0.930748 -0.931359 13 8 0 5.472955 0.476365 -0.579193 14 6 0 2.637669 2.946101 0.808124 15 1 0 2.595217 4.004823 0.586380 16 1 0 3.562401 2.648512 1.287044 17 6 0 2.962418 0.093687 0.962075 18 1 0 3.702278 0.590833 1.576252 19 1 0 3.129372 -0.971620 0.903513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357909 0.000000 3 C 2.454900 1.457572 0.000000 4 C 2.842207 2.494644 1.460334 0.000000 5 C 2.429836 2.826017 2.501121 1.454819 0.000000 6 C 1.445998 2.438666 2.857672 2.453164 1.357236 7 H 1.090072 2.139404 3.453872 3.927429 3.390617 8 H 2.137081 1.089110 2.184035 3.470598 3.915065 9 H 3.433222 3.915181 3.472116 2.180373 1.090465 10 H 2.179765 3.396318 3.940668 3.452201 2.140424 11 O 4.601001 3.987342 2.934104 2.594920 3.608096 12 S 4.761981 3.837589 2.927567 3.286002 4.453266 13 O 6.005367 4.925718 3.954648 4.434776 5.732067 14 C 4.201751 3.747498 2.460635 1.384293 2.476539 15 H 4.842957 4.616092 3.451578 2.165081 2.741628 16 H 4.920501 4.208542 2.774585 2.183647 3.473631 17 C 3.716601 2.477459 1.396487 2.489680 3.791623 18 H 4.622527 3.465027 2.179703 2.799986 4.228519 19 H 4.081727 2.731011 2.171275 3.479886 4.669071 6 7 8 9 10 6 C 0.000000 7 H 2.178283 0.000000 8 H 3.437403 2.493905 0.000000 9 H 2.138303 4.304927 5.003965 0.000000 10 H 1.087733 2.468823 4.303327 2.498402 0.000000 11 O 4.474216 5.528528 4.610853 4.040561 5.411291 12 S 5.062016 5.587274 4.123939 5.120092 6.076972 13 O 6.388861 6.814365 5.017333 6.367195 7.431672 14 C 3.701476 5.277663 4.616715 2.701042 4.606752 15 H 4.065858 5.886361 5.554320 2.539386 4.802943 16 H 4.626553 5.995501 4.907820 3.747221 5.586206 17 C 4.251511 4.609010 2.679272 4.660590 5.335615 18 H 4.939315 5.578874 3.732859 4.923728 6.013418 19 H 4.903410 4.797814 2.479330 5.612149 5.962265 11 12 13 14 15 11 O 0.000000 12 S 1.450628 0.000000 13 O 2.590689 1.429863 0.000000 14 C 2.060488 3.068611 4.007879 0.000000 15 H 2.483715 3.770114 4.699995 1.082527 0.000000 16 H 2.186408 2.869434 3.442569 1.083075 1.807195 17 C 2.929328 2.393525 2.970648 2.874965 3.946259 18 H 2.971235 2.572278 2.791835 2.696423 3.723003 19 H 3.737267 2.838255 3.128491 3.949608 5.015065 16 17 18 19 16 H 0.000000 17 C 2.644374 0.000000 18 H 2.082607 1.082479 0.000000 19 H 3.666056 1.079899 1.795009 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 -2.665325 -1.141637 -0.524347 2 6 0 -1.521715 -1.553645 0.080898 3 6 0 -0.595519 -0.600728 0.679752 4 6 0 -0.903903 0.819634 0.538175 5 6 0 -2.189984 1.189889 -0.032269 6 6 0 -3.039393 0.255131 -0.529081 7 1 0 -3.320762 -1.843610 -1.039995 8 1 0 -1.259884 -2.609307 0.137312 9 1 0 -2.456891 2.247026 -0.013921 10 1 0 -4.025736 0.518535 -0.904460 11 8 0 1.351562 1.093841 -0.715340 12 16 0 2.001582 -0.198735 -0.610255 13 8 0 3.287609 -0.498804 -0.061984 14 6 0 0.083729 1.762769 0.764777 15 1 0 -0.023265 2.795980 0.459995 16 1 0 0.959377 1.588602 1.377931 17 6 0 0.638651 -1.028308 1.173895 18 1 0 1.242815 -0.422832 1.837329 19 1 0 0.906421 -2.073566 1.217674 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388730 0.6856182 0.5954849 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 337.3703273192 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.008051 -0.001687 -0.007005 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110888095452E-02 A.U. after 18 cycles NFock= 17 Conv=0.25D-08 -V/T= 1.0000 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 0.002934119 -0.001830149 -0.000404406 2 6 -0.002561328 0.001053610 -0.000248157 3 6 0.024252115 -0.007813887 0.003238074 4 6 0.013217662 0.003270461 0.000761891 5 6 -0.002181852 -0.000842188 0.000864707 6 6 0.001211902 0.002063435 0.002617418 7 1 -0.000949081 -0.000426113 0.002249696 8 1 0.000325465 0.000271594 -0.000354323 9 1 0.000434644 0.000018674 -0.001195893 10 1 0.000650061 0.000275343 -0.001882945 11 8 -0.000025910 0.004268696 0.000773725 12 16 -0.000613528 -0.005555406 0.002912653 13 8 -0.001295540 0.000322100 -0.000699455 14 6 -0.011248856 -0.006469721 -0.001483072 15 1 -0.001052649 -0.000086669 -0.000366290 16 1 -0.000797064 0.000132991 0.001488371 17 6 -0.020634787 0.010970828 -0.008018898 18 1 -0.000870339 -0.000308858 0.000206889 19 1 -0.000795032 0.000685258 -0.000459985 ------------------------------------------------------------------- Cartesian Forces: Max 0.024252115 RMS 0.005532429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026191339 RMS 0.003919287 Search for a saddle point. Step number 33 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 8 9 16 17 24 28 29 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07811 0.00637 0.00670 0.00773 0.01174 Eigenvalues --- 0.01599 0.01961 0.02166 0.02261 0.02588 Eigenvalues --- 0.02763 0.02843 0.03025 0.03253 0.04714 Eigenvalues --- 0.06273 0.07564 0.08226 0.08709 0.09729 Eigenvalues --- 0.10913 0.11018 0.11096 0.11133 0.12532 Eigenvalues --- 0.13479 0.15203 0.15574 0.15895 0.17032 Eigenvalues --- 0.23584 0.24508 0.24744 0.25290 0.25897 Eigenvalues --- 0.26109 0.26407 0.26611 0.28041 0.28127 Eigenvalues --- 0.32106 0.41613 0.44642 0.49665 0.51874 Eigenvalues --- 0.52613 0.53736 0.60491 0.66447 0.71030 Eigenvalues --- 1.12325 Eigenvectors required to have negative eigenvalues: R14 D19 R13 D17 D27 1 0.75021 -0.25071 -0.23236 -0.20224 0.18949 A20 A19 D30 R7 A25 1 0.17195 0.16999 0.16032 -0.13395 -0.12361 RFO step: Lambda0=1.284581352D-04 Lambda=-4.42136166D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07086184 RMS(Int)= 0.00229470 Iteration 2 RMS(Cart)= 0.00421179 RMS(Int)= 0.00021112 Iteration 3 RMS(Cart)= 0.00001766 RMS(Int)= 0.00021097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56608 -0.00267 0.00000 -0.00893 -0.00885 2.55723 R2 2.73254 0.00105 0.00000 0.00537 0.00546 2.73800 R3 2.05994 -0.00005 0.00000 0.00016 0.00016 2.06010 R4 2.75441 -0.00028 0.00000 0.00953 0.00952 2.76393 R5 2.05812 -0.00021 0.00000 0.00017 0.00017 2.05829 R6 2.75963 -0.00350 0.00000 0.00102 0.00093 2.76056 R7 2.63898 -0.02619 0.00000 -0.05557 -0.05557 2.58341 R8 2.74921 -0.00009 0.00000 0.00881 0.00873 2.75794 R9 2.61594 -0.01605 0.00000 -0.03112 -0.03112 2.58482 R10 2.56480 -0.00241 0.00000 -0.00770 -0.00769 2.55712 R11 2.06068 -0.00018 0.00000 0.00016 0.00016 2.06084 R12 2.05552 -0.00011 0.00000 -0.00017 -0.00017 2.05535 R13 2.74129 0.00408 0.00000 0.00496 0.00496 2.74625 R14 3.89376 -0.00305 0.00000 0.03985 0.03985 3.93361 R15 2.70205 -0.00146 0.00000 -0.00408 -0.00408 2.69797 R16 2.04568 0.00003 0.00000 0.00235 0.00235 2.04803 R17 2.04671 -0.00006 0.00000 0.00182 0.00182 2.04854 R18 2.04559 -0.00062 0.00000 0.00429 0.00429 2.04988 R19 2.04071 -0.00077 0.00000 0.00479 0.00479 2.04550 A1 2.10878 -0.00002 0.00000 0.00069 0.00023 2.10902 A2 2.11980 -0.00006 0.00000 0.00138 0.00156 2.12137 A3 2.05438 0.00008 0.00000 -0.00179 -0.00160 2.05277 A4 2.11755 0.00000 0.00000 0.00633 0.00579 2.12334 A5 2.11724 0.00020 0.00000 0.00084 0.00108 2.11832 A6 2.04839 -0.00020 0.00000 -0.00716 -0.00693 2.04147 A7 2.05088 0.00005 0.00000 -0.00142 -0.00233 2.04856 A8 2.10225 -0.00008 0.00000 -0.00213 -0.00200 2.10025 A9 2.11617 -0.00002 0.00000 0.00927 0.00945 2.12562 A10 2.06262 0.00081 0.00000 0.00071 -0.00017 2.06245 A11 2.08993 -0.00257 0.00000 0.01634 0.01665 2.10658 A12 2.11940 0.00168 0.00000 -0.01345 -0.01316 2.10624 A13 2.11940 -0.00048 0.00000 0.00546 0.00477 2.12417 A14 2.04486 0.00024 0.00000 -0.00413 -0.00382 2.04103 A15 2.11841 0.00023 0.00000 -0.00096 -0.00064 2.11776 A16 2.09691 -0.00009 0.00000 0.00102 0.00043 2.09734 A17 2.05966 0.00009 0.00000 -0.00182 -0.00164 2.05801 A18 2.12592 0.00001 0.00000 0.00162 0.00179 2.12771 A19 2.10942 -0.00949 0.00000 0.00804 0.00804 2.11746 A20 2.23673 0.00056 0.00000 0.00838 0.00838 2.24510 A21 1.67119 -0.00856 0.00000 -0.00581 -0.00581 1.66538 A22 2.13373 0.00151 0.00000 0.00307 0.00306 2.13679 A23 2.16510 -0.00187 0.00000 -0.00139 -0.00138 2.16371 A24 1.74003 0.00613 0.00000 -0.00201 -0.00200 1.73803 A25 1.42730 0.00171 0.00000 0.00949 0.00950 1.43679 A26 1.97445 0.00057 0.00000 -0.00190 -0.00190 1.97254 A27 2.13988 0.00003 0.00000 0.00867 0.00866 2.14855 A28 2.12921 -0.00094 0.00000 -0.00071 -0.00073 2.12849 A29 1.95860 0.00072 0.00000 -0.01159 -0.01160 1.94700 D1 -0.06076 0.00096 0.00000 0.04240 0.04246 -0.01830 D2 3.08173 0.00108 0.00000 0.02907 0.02913 3.11086 D3 3.05771 0.00086 0.00000 0.05692 0.05694 3.11465 D4 -0.08299 0.00099 0.00000 0.04358 0.04361 -0.03938 D5 0.10427 -0.00118 0.00000 -0.06028 -0.06031 0.04395 D6 -2.99786 -0.00161 0.00000 -0.08335 -0.08336 -3.08122 D7 -3.01504 -0.00108 0.00000 -0.07430 -0.07428 -3.08933 D8 0.16602 -0.00152 0.00000 -0.09737 -0.09733 0.06869 D9 -0.05980 0.00060 0.00000 0.03096 0.03100 -0.02880 D10 -3.02533 0.00092 0.00000 -0.00591 -0.00574 -3.03107 D11 3.08093 0.00048 0.00000 0.04379 0.04378 3.12470 D12 0.11540 0.00080 0.00000 0.00692 0.00703 0.12244 D13 0.13654 -0.00185 0.00000 -0.08610 -0.08596 0.05058 D14 -2.84687 -0.00146 0.00000 -0.11003 -0.11016 -2.95703 D15 3.10058 -0.00218 0.00000 -0.05015 -0.04989 3.05068 D16 0.11717 -0.00180 0.00000 -0.07408 -0.07410 0.04308 D17 -2.86731 0.00049 0.00000 0.06656 0.06656 -2.80075 D18 -0.10493 -0.00002 0.00000 0.05220 0.05220 -0.05273 D19 0.45702 0.00082 0.00000 0.02944 0.02943 0.48645 D20 -3.06379 0.00031 0.00000 0.01508 0.01507 -3.04872 D21 -0.09831 0.00174 0.00000 0.07098 0.07112 -0.02719 D22 3.00900 0.00163 0.00000 0.08319 0.08329 3.09229 D23 2.88229 0.00094 0.00000 0.09819 0.09815 2.98044 D24 -0.29358 0.00084 0.00000 0.11040 0.11033 -0.18326 D25 1.05541 -0.00466 0.00000 0.01305 0.01303 1.06845 D26 2.89310 -0.00262 0.00000 0.00750 0.00748 2.90057 D27 -0.40979 -0.00095 0.00000 0.00552 0.00550 -0.40429 D28 -1.92271 -0.00416 0.00000 -0.01310 -0.01308 -1.93579 D29 -0.08503 -0.00213 0.00000 -0.01865 -0.01863 -0.10366 D30 2.89527 -0.00045 0.00000 -0.02064 -0.02061 2.87466 D31 -0.02157 -0.00026 0.00000 0.00151 0.00149 -0.02008 D32 3.07902 0.00019 0.00000 0.02540 0.02540 3.10442 D33 -3.12743 -0.00015 0.00000 -0.01116 -0.01116 -3.13860 D34 -0.02685 0.00031 0.00000 0.01272 0.01275 -0.01410 D35 -1.61407 -0.00065 0.00000 -0.11974 -0.11974 -1.73382 D36 -1.17799 0.00252 0.00000 0.11363 0.11365 -1.06434 D37 2.93838 0.00185 0.00000 0.11251 0.11250 3.05088 D38 0.98003 0.00158 0.00000 0.11308 0.11308 1.09311 Item Value Threshold Converged? Maximum Force 0.026191 0.000450 NO RMS Force 0.003919 0.000300 NO Maximum Displacement 0.258145 0.001800 NO RMS Displacement 0.071062 0.001200 NO Predicted change in Energy=-2.514000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535331 0.388625 -0.236136 2 6 0 0.637804 -0.159041 0.157608 3 6 0 1.747348 0.664996 0.636256 4 6 0 1.555779 2.113200 0.639551 5 6 0 0.256852 2.637289 0.229578 6 6 0 -0.743482 1.821220 -0.175915 7 1 0 -1.352309 -0.225182 -0.615914 8 1 0 0.793648 -1.236931 0.142716 9 1 0 0.120242 3.717840 0.284716 10 1 0 -1.723522 2.205326 -0.449686 11 8 0 3.710922 2.341728 -0.790426 12 16 0 4.156900 0.965928 -0.932642 13 8 0 5.441518 0.411422 -0.648717 14 6 0 2.608927 2.956381 0.865101 15 1 0 2.556008 4.019623 0.661945 16 1 0 3.512539 2.669748 1.390904 17 6 0 2.962270 0.098656 0.904832 18 1 0 3.709450 0.569992 1.534313 19 1 0 3.128392 -0.967645 0.820764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353226 0.000000 3 C 2.459284 1.462610 0.000000 4 C 2.848461 2.497604 1.460823 0.000000 5 C 2.429184 2.823078 2.505375 1.459438 0.000000 6 C 1.448890 2.437340 2.863688 2.456998 1.353167 7 H 1.090157 2.136179 3.459512 3.937157 3.390869 8 H 2.133577 1.089200 2.184136 3.471465 3.912196 9 H 3.432891 3.913341 3.477199 2.182096 1.090547 10 H 2.181239 3.396307 3.949535 3.456696 2.137726 11 O 4.706646 4.073901 2.949996 2.596478 3.613636 12 S 4.778644 3.852043 2.891010 3.248669 4.399384 13 O 5.991116 4.904208 3.919483 4.433356 5.710223 14 C 4.206240 3.753895 2.458686 1.367826 2.457227 15 H 4.852533 4.625483 3.450813 2.152999 2.717334 16 H 4.923011 4.217483 2.775684 2.168683 3.456766 17 C 3.690407 2.455176 1.367080 2.471230 3.770930 18 H 4.602777 3.444098 2.159948 2.796496 4.230424 19 H 4.047144 2.701229 2.146355 3.463748 4.646589 6 7 8 9 10 6 C 0.000000 7 H 2.179915 0.000000 8 H 3.437526 2.490841 0.000000 9 H 2.134331 4.304296 5.002339 0.000000 10 H 1.087643 2.464305 4.305371 2.495299 0.000000 11 O 4.526618 5.679418 4.710419 3.992818 5.446824 12 S 5.031690 5.645392 4.161784 5.034837 6.028990 13 O 6.361234 6.823667 4.994610 6.334009 7.388877 14 C 3.689302 5.292177 4.626116 2.666499 4.589430 15 H 4.052359 5.909842 5.568381 2.483209 4.779307 16 H 4.613961 6.006220 4.920618 3.718847 5.569542 17 C 4.227037 4.586189 2.658483 4.643292 5.313137 18 H 4.931436 5.556724 3.701812 4.934861 6.010637 19 H 4.874684 4.763609 2.446077 5.593754 5.934885 11 12 13 14 15 11 O 0.000000 12 S 1.453255 0.000000 13 O 2.596368 1.427702 0.000000 14 C 2.081576 3.096773 4.097808 0.000000 15 H 2.501708 3.798765 4.802408 1.083769 0.000000 16 H 2.214758 2.952468 3.602922 1.084040 1.807898 17 C 2.909597 2.357034 2.942449 2.879761 3.949434 18 H 2.922921 2.538276 2.791204 2.711799 3.740510 19 H 3.726557 2.805524 3.067858 3.958508 5.022518 16 17 18 19 16 H 0.000000 17 C 2.673869 0.000000 18 H 2.113839 1.084750 0.000000 19 H 3.701791 1.082433 1.791956 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 -2.688130 -1.150538 -0.478433 2 6 0 -1.537685 -1.556553 0.107100 3 6 0 -0.577590 -0.600445 0.657829 4 6 0 -0.889580 0.819963 0.519600 5 6 0 -2.159974 1.189555 -0.096403 6 6 0 -3.022941 0.256699 -0.561299 7 1 0 -3.390736 -1.863416 -0.910396 8 1 0 -1.290686 -2.613353 0.199411 9 1 0 -2.393709 2.253574 -0.146658 10 1 0 -3.985351 0.526749 -0.990026 11 8 0 1.413532 1.152772 -0.632187 12 16 0 1.989477 -0.181186 -0.604047 13 8 0 3.265532 -0.590974 -0.112020 14 6 0 0.047795 1.772415 0.811339 15 1 0 -0.066601 2.809463 0.518083 16 1 0 0.892110 1.609207 1.471367 17 6 0 0.632771 -1.029628 1.126591 18 1 0 1.244434 -0.447743 1.807737 19 1 0 0.898381 -2.078684 1.150939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0245424 0.6908927 0.5941819 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 337.5329724400 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002573 0.001034 0.002303 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.343650074956E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-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 -0.000465306 0.000435519 -0.000650070 2 6 0.000535424 -0.000085136 0.000153501 3 6 -0.003772949 0.001335909 -0.001661335 4 6 -0.001522274 -0.001172717 -0.000241848 5 6 0.000406631 0.000360176 0.000626119 6 6 -0.000599483 -0.000605876 0.000422270 7 1 -0.000431077 -0.000078715 0.001011988 8 1 0.000134929 -0.000017974 -0.000278145 9 1 0.000219067 0.000088584 -0.000513724 10 1 0.000211803 0.000048308 -0.000807611 11 8 0.001297959 -0.000145538 0.000007496 12 16 -0.000823861 0.000327112 -0.000258446 13 8 0.000308921 -0.000051294 -0.000135570 14 6 0.000833255 0.001677953 0.001708278 15 1 -0.000379666 -0.000102671 -0.000259797 16 1 0.000227161 0.000012125 -0.000341232 17 6 0.003515074 -0.001895270 0.001075400 18 1 0.000240333 0.000130877 0.000006358 19 1 0.000064061 -0.000261371 0.000136369 ------------------------------------------------------------------- Cartesian Forces: Max 0.003772949 RMS 0.000976602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004472879 RMS 0.000649012 Search for a saddle point. Step number 34 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 7 8 9 10 12 13 16 17 18 19 20 21 23 24 26 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07011 0.00288 0.00748 0.00869 0.01218 Eigenvalues --- 0.01565 0.01809 0.02175 0.02287 0.02609 Eigenvalues --- 0.02767 0.02891 0.03037 0.03308 0.04765 Eigenvalues --- 0.06279 0.07546 0.08338 0.08920 0.09732 Eigenvalues --- 0.10914 0.10989 0.11052 0.11126 0.12574 Eigenvalues --- 0.13511 0.15224 0.15614 0.15925 0.17092 Eigenvalues --- 0.23589 0.24569 0.24758 0.25463 0.25969 Eigenvalues --- 0.26360 0.26572 0.26713 0.28115 0.28218 Eigenvalues --- 0.32150 0.42262 0.44781 0.49735 0.52009 Eigenvalues --- 0.52692 0.54025 0.60800 0.67027 0.71070 Eigenvalues --- 1.13276 Eigenvectors required to have negative eigenvalues: R14 D19 R13 D17 A20 1 0.75293 -0.27519 -0.22269 -0.22250 0.17521 R7 D27 A19 D30 R6 1 -0.16004 0.15700 0.15260 0.12844 0.12193 RFO step: Lambda0=1.179056483D-06 Lambda=-9.27534674D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08723168 RMS(Int)= 0.00331940 Iteration 2 RMS(Cart)= 0.00661558 RMS(Int)= 0.00035973 Iteration 3 RMS(Cart)= 0.00004065 RMS(Int)= 0.00035917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55723 0.00065 0.00000 0.00570 0.00591 2.56314 R2 2.73800 -0.00026 0.00000 -0.00445 -0.00416 2.73384 R3 2.06010 0.00001 0.00000 -0.00009 -0.00009 2.06000 R4 2.76393 0.00003 0.00000 -0.00626 -0.00634 2.75759 R5 2.05829 0.00004 0.00000 0.00022 0.00022 2.05851 R6 2.76056 0.00066 0.00000 -0.00227 -0.00256 2.75800 R7 2.58341 0.00447 0.00000 0.02231 0.02231 2.60572 R8 2.75794 -0.00001 0.00000 -0.00363 -0.00383 2.75411 R9 2.58482 0.00230 0.00000 0.01285 0.01285 2.59767 R10 2.55712 0.00065 0.00000 0.00584 0.00592 2.56304 R11 2.06084 0.00003 0.00000 0.00038 0.00038 2.06121 R12 2.05535 0.00003 0.00000 0.00007 0.00007 2.05542 R13 2.74625 -0.00038 0.00000 -0.00363 -0.00363 2.74262 R14 3.93361 0.00068 0.00000 -0.00095 -0.00095 3.93266 R15 2.69797 0.00027 0.00000 0.00013 0.00013 2.69809 R16 2.04803 -0.00003 0.00000 -0.00060 -0.00060 2.04743 R17 2.04854 0.00002 0.00000 -0.00081 -0.00081 2.04772 R18 2.04988 0.00023 0.00000 0.00018 0.00018 2.05006 R19 2.04550 0.00026 0.00000 0.00028 0.00028 2.04578 A1 2.10902 -0.00007 0.00000 -0.00056 -0.00110 2.10792 A2 2.12137 0.00008 0.00000 -0.00108 -0.00084 2.12052 A3 2.05277 -0.00001 0.00000 0.00173 0.00197 2.05474 A4 2.12334 0.00012 0.00000 -0.00069 -0.00161 2.12173 A5 2.11832 -0.00003 0.00000 -0.00087 -0.00046 2.11785 A6 2.04147 -0.00009 0.00000 0.00140 0.00181 2.04328 A7 2.04856 -0.00004 0.00000 0.00568 0.00415 2.05271 A8 2.10025 -0.00008 0.00000 0.00414 0.00475 2.10500 A9 2.12562 0.00017 0.00000 -0.00644 -0.00585 2.11976 A10 2.06245 -0.00013 0.00000 -0.00027 -0.00181 2.06064 A11 2.10658 0.00093 0.00000 0.00614 0.00692 2.11350 A12 2.10624 -0.00079 0.00000 -0.00567 -0.00491 2.10133 A13 2.12417 0.00014 0.00000 0.00071 -0.00048 2.12369 A14 2.04103 -0.00011 0.00000 0.00161 0.00210 2.04314 A15 2.11776 -0.00003 0.00000 -0.00189 -0.00140 2.11636 A16 2.09734 0.00000 0.00000 0.00099 0.00030 2.09764 A17 2.05801 -0.00004 0.00000 0.00122 0.00148 2.05950 A18 2.12771 0.00004 0.00000 -0.00193 -0.00167 2.12604 A19 2.11746 0.00086 0.00000 0.02445 0.02445 2.14191 A20 2.24510 -0.00004 0.00000 0.00465 0.00465 2.24975 A21 1.66538 0.00108 0.00000 0.00748 0.00746 1.67283 A22 2.13679 -0.00036 0.00000 -0.01092 -0.01098 2.12582 A23 2.16371 0.00015 0.00000 0.00149 0.00145 2.16516 A24 1.73803 -0.00070 0.00000 -0.02258 -0.02262 1.71541 A25 1.43679 -0.00037 0.00000 -0.00211 -0.00212 1.43467 A26 1.97254 0.00020 0.00000 0.01214 0.01207 1.98462 A27 2.14855 0.00002 0.00000 -0.00194 -0.00197 2.14658 A28 2.12849 0.00007 0.00000 -0.00385 -0.00387 2.12461 A29 1.94700 -0.00007 0.00000 0.00165 0.00162 1.94862 D1 -0.01830 0.00029 0.00000 0.03510 0.03515 0.01685 D2 3.11086 0.00018 0.00000 0.01928 0.01928 3.13014 D3 3.11465 0.00045 0.00000 0.04703 0.04708 -3.12146 D4 -0.03938 0.00034 0.00000 0.03120 0.03121 -0.00817 D5 0.04395 -0.00037 0.00000 -0.06411 -0.06404 -0.02008 D6 -3.08122 -0.00052 0.00000 -0.08327 -0.08326 3.11871 D7 -3.08933 -0.00053 0.00000 -0.07557 -0.07551 3.11835 D8 0.06869 -0.00067 0.00000 -0.09472 -0.09473 -0.02605 D9 -0.02880 0.00007 0.00000 0.05543 0.05546 0.02666 D10 -3.03107 -0.00030 0.00000 0.02927 0.02913 -3.00194 D11 3.12470 0.00017 0.00000 0.07060 0.07070 -3.08778 D12 0.12244 -0.00020 0.00000 0.04445 0.04437 0.16680 D13 0.05058 -0.00035 0.00000 -0.11587 -0.11589 -0.06532 D14 -2.95703 -0.00042 0.00000 -0.11709 -0.11718 -3.07422 D15 3.05068 0.00001 0.00000 -0.08839 -0.08841 2.96227 D16 0.04308 -0.00007 0.00000 -0.08961 -0.08971 -0.04663 D17 -2.80075 0.00005 0.00000 0.05252 0.05243 -2.74831 D18 -0.05273 0.00007 0.00000 0.03963 0.03955 -0.01317 D19 0.48645 -0.00032 0.00000 0.02415 0.02422 0.51067 D20 -3.04872 -0.00030 0.00000 0.01126 0.01134 -3.03738 D21 -0.02719 0.00027 0.00000 0.09202 0.09187 0.06468 D22 3.09229 0.00042 0.00000 0.11361 0.11354 -3.07735 D23 2.98044 0.00048 0.00000 0.09419 0.09410 3.07454 D24 -0.18326 0.00063 0.00000 0.11578 0.11576 -0.06749 D25 1.06845 0.00051 0.00000 0.03216 0.03208 1.10053 D26 2.90057 0.00030 0.00000 0.00692 0.00688 2.90745 D27 -0.40429 0.00023 0.00000 0.02966 0.02961 -0.37468 D28 -1.93579 0.00038 0.00000 0.03046 0.03049 -1.90530 D29 -0.10366 0.00017 0.00000 0.00522 0.00529 -0.09838 D30 2.87466 0.00010 0.00000 0.02796 0.02802 2.90268 D31 -0.02008 0.00008 0.00000 -0.00184 -0.00185 -0.02193 D32 3.10442 0.00023 0.00000 0.01813 0.01815 3.12258 D33 -3.13860 -0.00007 0.00000 -0.02441 -0.02447 3.12012 D34 -0.01410 0.00008 0.00000 -0.00444 -0.00446 -0.01856 D35 -1.73382 -0.00044 0.00000 -0.13416 -0.13416 -1.86798 D36 -1.06434 0.00027 0.00000 0.11225 0.11225 -0.95209 D37 3.05088 0.00052 0.00000 0.12677 0.12680 -3.10551 D38 1.09311 0.00031 0.00000 0.11296 0.11293 1.20603 Item Value Threshold Converged? Maximum Force 0.004473 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.318112 0.001800 NO RMS Displacement 0.088613 0.001200 NO Predicted change in Energy=-5.557233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562198 0.378439 -0.185519 2 6 0 0.613269 -0.172312 0.207732 3 6 0 1.741825 0.653204 0.625239 4 6 0 1.552955 2.100338 0.638647 5 6 0 0.283714 2.630688 0.157185 6 6 0 -0.730482 1.814792 -0.223966 7 1 0 -1.410632 -0.239679 -0.479496 8 1 0 0.746725 -1.252585 0.250254 9 1 0 0.182855 3.715995 0.116379 10 1 0 -1.684721 2.208126 -0.567131 11 8 0 3.781174 2.419609 -0.679060 12 16 0 4.159064 1.046821 -0.960161 13 8 0 5.428521 0.414556 -0.795102 14 6 0 2.590514 2.948908 0.943603 15 1 0 2.531820 4.013917 0.753382 16 1 0 3.472895 2.653436 1.498858 17 6 0 2.976060 0.086438 0.863490 18 1 0 3.727708 0.550823 1.492980 19 1 0 3.142889 -0.978342 0.761538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356354 0.000000 3 C 2.457915 1.459256 0.000000 4 C 2.849221 2.496725 1.459468 0.000000 5 C 2.430152 2.822759 2.501121 1.457412 0.000000 6 C 1.446688 2.437337 2.860548 2.457585 1.356302 7 H 1.090107 2.138456 3.457696 3.938118 3.393402 8 H 2.136216 1.089316 2.182401 3.470296 3.911886 9 H 3.433005 3.913123 3.474192 2.181808 1.090747 10 H 2.180238 3.398184 3.947245 3.456597 2.139609 11 O 4.824400 4.188087 2.996719 2.608303 3.602233 12 S 4.830851 3.927203 2.917443 3.233866 4.333063 13 O 6.021762 4.953458 3.958036 4.462904 5.682177 14 C 4.221590 3.767362 2.468174 1.374626 2.457854 15 H 4.865304 4.637142 3.454693 2.152469 2.706059 16 H 4.928966 4.222477 2.785810 2.175327 3.459983 17 C 3.702021 2.465716 1.378885 2.476202 3.771048 18 H 4.609812 3.445942 2.169606 2.803647 4.239255 19 H 4.057763 2.712077 2.154879 3.467170 4.643837 6 7 8 9 10 6 C 0.000000 7 H 2.179163 0.000000 8 H 3.437415 2.492529 0.000000 9 H 2.136491 4.305999 5.002265 0.000000 10 H 1.087679 2.464661 4.307733 2.495735 0.000000 11 O 4.574708 5.836650 4.853506 3.906563 5.471129 12 S 5.003941 5.736518 4.289107 4.908530 5.971007 13 O 6.341938 6.877619 5.078519 6.264768 7.339420 14 C 3.698439 5.310505 4.640349 2.658861 4.594422 15 H 4.053884 5.929249 5.583525 2.451972 4.773244 16 H 4.619505 6.011059 4.924227 3.723526 5.573833 17 C 4.231811 4.599243 2.671887 4.640458 5.317059 18 H 4.941759 5.560404 3.699042 4.947659 6.023712 19 H 4.876045 4.777064 2.465405 5.587024 5.935045 11 12 13 14 15 11 O 0.000000 12 S 1.451332 0.000000 13 O 2.597587 1.427770 0.000000 14 C 2.081073 3.114900 4.183339 0.000000 15 H 2.480846 3.793127 4.872790 1.083454 0.000000 16 H 2.212021 3.016423 3.754904 1.083609 1.814461 17 C 2.910560 2.376455 2.978784 2.889429 3.954057 18 H 2.865830 2.539682 2.854234 2.710321 3.737670 19 H 3.745505 2.845724 3.096354 3.970084 5.029526 16 17 18 19 16 H 0.000000 17 C 2.690727 0.000000 18 H 2.118005 1.084843 0.000000 19 H 3.720532 1.082582 1.793145 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 -2.742838 -1.118241 -0.453482 2 6 0 -1.604666 -1.551493 0.143639 3 6 0 -0.603378 -0.617428 0.647992 4 6 0 -0.883325 0.809113 0.518926 5 6 0 -2.099954 1.208940 -0.176775 6 6 0 -2.994231 0.295463 -0.629970 7 1 0 -3.498647 -1.816583 -0.813210 8 1 0 -1.410773 -2.613269 0.290770 9 1 0 -2.262233 2.278257 -0.318040 10 1 0 -3.911312 0.592015 -1.134020 11 8 0 1.488244 1.199326 -0.494307 12 16 0 1.989073 -0.158031 -0.608838 13 8 0 3.258409 -0.681415 -0.217199 14 6 0 0.043041 1.751480 0.897591 15 1 0 -0.054578 2.793250 0.616416 16 1 0 0.852119 1.561830 1.593030 17 6 0 0.616388 -1.073130 1.101679 18 1 0 1.237531 -0.511360 1.791230 19 1 0 0.863278 -2.127153 1.109676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9908370 0.6869558 0.5895420 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 336.8088858354 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.009764 0.001897 0.007144 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.347474731188E-02 A.U. after 17 cycles NFock= 16 Conv=0.54D-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 0.001836202 -0.001506310 0.001111522 2 6 -0.002153278 0.000378697 -0.001008668 3 6 0.008858810 -0.002778817 0.002179340 4 6 0.004481020 0.002579872 0.001314221 5 6 -0.002007994 -0.000935157 -0.001171945 6 6 0.001592154 0.002006585 0.000320291 7 1 0.000091083 0.000015001 -0.000052347 8 1 0.000176031 0.000110240 -0.000485051 9 1 -0.000272382 -0.000101430 0.000594293 10 1 0.000074477 0.000000212 0.000015791 11 8 -0.000274892 0.000616941 -0.000553846 12 16 0.000590716 -0.001322724 0.001362952 13 8 -0.001088883 0.000146416 0.000100895 14 6 -0.003918485 -0.003306357 -0.001934259 15 1 0.000220034 0.000113442 0.000413409 16 1 -0.000381040 -0.000048604 0.000084224 17 6 -0.007458374 0.003111907 -0.000699487 18 1 -0.000163960 0.000295513 -0.001328850 19 1 -0.000201238 0.000624572 -0.000262485 ------------------------------------------------------------------- Cartesian Forces: Max 0.008858810 RMS 0.002095501 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 0.009055951 RMS 0.001591705 Search for a saddle point. Step number 35 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 10 12 13 14 15 17 18 19 20 21 23 24 25 26 28 29 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07706 0.00466 0.00709 0.00891 0.01242 Eigenvalues --- 0.01594 0.01945 0.02164 0.02316 0.02609 Eigenvalues --- 0.02772 0.02907 0.03034 0.03274 0.04790 Eigenvalues --- 0.06247 0.07569 0.08456 0.08990 0.09768 Eigenvalues --- 0.10918 0.11004 0.11059 0.11130 0.12718 Eigenvalues --- 0.13535 0.15216 0.15627 0.15925 0.17114 Eigenvalues --- 0.23599 0.24644 0.24809 0.25534 0.25978 Eigenvalues --- 0.26378 0.26638 0.27052 0.28119 0.28441 Eigenvalues --- 0.32315 0.42655 0.44948 0.49766 0.52061 Eigenvalues --- 0.52711 0.54145 0.61971 0.67127 0.71155 Eigenvalues --- 1.14020 Eigenvectors required to have negative eigenvalues: R14 D19 D17 R13 A20 1 -0.74661 0.28843 0.22855 0.21769 -0.16652 R7 D27 A19 D30 R6 1 0.16499 -0.16235 -0.15535 -0.13221 -0.12265 RFO step: Lambda0=1.377532040D-06 Lambda=-5.47811119D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03522706 RMS(Int)= 0.00040706 Iteration 2 RMS(Cart)= 0.00080082 RMS(Int)= 0.00004815 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00004815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56314 -0.00201 0.00000 -0.00565 -0.00563 2.55751 R2 2.73384 0.00101 0.00000 0.00371 0.00376 2.73761 R3 2.06000 -0.00007 0.00000 0.00009 0.00009 2.06009 R4 2.75759 0.00033 0.00000 0.00483 0.00480 2.76239 R5 2.05851 -0.00011 0.00000 -0.00009 -0.00009 2.05841 R6 2.75800 -0.00111 0.00000 -0.00010 -0.00015 2.75784 R7 2.60572 -0.00906 0.00000 -0.01599 -0.01599 2.58973 R8 2.75411 0.00041 0.00000 0.00406 0.00404 2.75815 R9 2.59767 -0.00613 0.00000 -0.00999 -0.00999 2.58767 R10 2.56304 -0.00211 0.00000 -0.00578 -0.00575 2.55729 R11 2.06121 -0.00010 0.00000 -0.00021 -0.00021 2.06101 R12 2.05542 -0.00007 0.00000 0.00004 0.00004 2.05546 R13 2.74262 0.00070 0.00000 0.00496 0.00496 2.74758 R14 3.93266 -0.00101 0.00000 -0.00049 -0.00049 3.93217 R15 2.69809 -0.00102 0.00000 -0.00037 -0.00037 2.69772 R16 2.04743 0.00003 0.00000 0.00085 0.00085 2.04828 R17 2.04772 -0.00025 0.00000 0.00038 0.00038 2.04810 R18 2.05006 -0.00076 0.00000 0.00029 0.00029 2.05034 R19 2.04578 -0.00062 0.00000 0.00016 0.00016 2.04594 A1 2.10792 0.00028 0.00000 0.00088 0.00083 2.10875 A2 2.12052 -0.00017 0.00000 0.00113 0.00115 2.12167 A3 2.05474 -0.00011 0.00000 -0.00199 -0.00197 2.05277 A4 2.12173 -0.00028 0.00000 0.00100 0.00086 2.12259 A5 2.11785 0.00017 0.00000 0.00126 0.00131 2.11916 A6 2.04328 0.00012 0.00000 -0.00206 -0.00201 2.04127 A7 2.05271 -0.00009 0.00000 -0.00153 -0.00175 2.05096 A8 2.10500 0.00053 0.00000 -0.00165 -0.00156 2.10345 A9 2.11976 -0.00052 0.00000 0.00220 0.00229 2.12205 A10 2.06064 0.00034 0.00000 0.00121 0.00101 2.06165 A11 2.11350 -0.00223 0.00000 -0.00141 -0.00131 2.11219 A12 2.10133 0.00184 0.00000 -0.00003 0.00006 2.10139 A13 2.12369 -0.00043 0.00000 0.00045 0.00032 2.12401 A14 2.04314 0.00027 0.00000 -0.00169 -0.00165 2.04149 A15 2.11636 0.00016 0.00000 0.00124 0.00127 2.11763 A16 2.09764 0.00015 0.00000 0.00021 0.00018 2.09782 A17 2.05950 -0.00005 0.00000 -0.00176 -0.00174 2.05775 A18 2.12604 -0.00010 0.00000 0.00155 0.00157 2.12761 A19 2.14191 -0.00564 0.00000 -0.01704 -0.01704 2.12487 A20 2.24975 0.00069 0.00000 -0.00079 -0.00079 2.24896 A21 1.67283 -0.00351 0.00000 0.00304 0.00301 1.67585 A22 2.12582 0.00088 0.00000 0.00481 0.00474 2.13056 A23 2.16516 -0.00063 0.00000 0.00061 0.00059 2.16575 A24 1.71541 0.00292 0.00000 0.01535 0.01530 1.73071 A25 1.43467 0.00009 0.00000 -0.00631 -0.00630 1.42837 A26 1.98462 -0.00016 0.00000 -0.00712 -0.00712 1.97749 A27 2.14658 0.00009 0.00000 0.00023 0.00023 2.14680 A28 2.12461 -0.00007 0.00000 0.00198 0.00197 2.12658 A29 1.94862 0.00032 0.00000 -0.00021 -0.00021 1.94841 D1 0.01685 0.00027 0.00000 0.00463 0.00464 0.02149 D2 3.13014 0.00055 0.00000 0.01319 0.01320 -3.13985 D3 -3.12146 -0.00004 0.00000 -0.00005 -0.00004 -3.12150 D4 -0.00817 0.00024 0.00000 0.00852 0.00852 0.00035 D5 -0.02008 -0.00011 0.00000 0.01293 0.01294 -0.00714 D6 3.11871 -0.00011 0.00000 0.01373 0.01373 3.13244 D7 3.11835 0.00018 0.00000 0.01744 0.01745 3.13580 D8 -0.02605 0.00018 0.00000 0.01824 0.01824 -0.00781 D9 0.02666 -0.00016 0.00000 -0.03299 -0.03299 -0.00634 D10 -3.00194 0.00058 0.00000 -0.02347 -0.02349 -3.02544 D11 -3.08778 -0.00043 0.00000 -0.04126 -0.04124 -3.12903 D12 0.16680 0.00031 0.00000 -0.03173 -0.03174 0.13506 D13 -0.06532 -0.00011 0.00000 0.04359 0.04357 -0.02175 D14 -3.07422 0.00012 0.00000 0.04562 0.04560 -3.02862 D15 2.96227 -0.00078 0.00000 0.03371 0.03370 2.99597 D16 -0.04663 -0.00055 0.00000 0.03574 0.03572 -0.01090 D17 -2.74831 -0.00130 0.00000 -0.02553 -0.02554 -2.77386 D18 -0.01317 -0.00017 0.00000 -0.01942 -0.01943 -0.03261 D19 0.51067 -0.00056 0.00000 -0.01538 -0.01537 0.49530 D20 -3.03738 0.00056 0.00000 -0.00927 -0.00926 -3.04664 D21 0.06468 0.00026 0.00000 -0.02804 -0.02807 0.03661 D22 -3.07735 -0.00009 0.00000 -0.03910 -0.03911 -3.11646 D23 3.07454 -0.00029 0.00000 -0.03017 -0.03020 3.04434 D24 -0.06749 -0.00065 0.00000 -0.04123 -0.04123 -0.10872 D25 1.10053 -0.00259 0.00000 -0.02209 -0.02212 1.07841 D26 2.90745 -0.00117 0.00000 -0.00037 -0.00036 2.90708 D27 -0.37468 -0.00033 0.00000 -0.01654 -0.01654 -0.39122 D28 -1.90530 -0.00223 0.00000 -0.02010 -0.02011 -1.92540 D29 -0.09838 -0.00080 0.00000 0.00162 0.00164 -0.09673 D30 2.90268 0.00003 0.00000 -0.01454 -0.01453 2.88815 D31 -0.02193 -0.00015 0.00000 -0.00055 -0.00056 -0.02249 D32 3.12258 -0.00014 0.00000 -0.00138 -0.00138 3.12120 D33 3.12012 0.00022 0.00000 0.01097 0.01095 3.13107 D34 -0.01856 0.00022 0.00000 0.01014 0.01014 -0.00843 D35 -1.86798 0.00069 0.00000 0.02748 0.02748 -1.84050 D36 -0.95209 0.00037 0.00000 -0.01674 -0.01670 -0.96879 D37 -3.10551 -0.00033 0.00000 -0.02581 -0.02586 -3.13137 D38 1.20603 0.00008 0.00000 -0.01662 -0.01660 1.18943 Item Value Threshold Converged? Maximum Force 0.009056 0.000450 NO RMS Force 0.001592 0.000300 NO Maximum Displacement 0.122989 0.001800 NO RMS Displacement 0.035108 0.001200 NO Predicted change in Energy=-2.795396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550905 0.379983 -0.198720 2 6 0 0.627715 -0.166758 0.180162 3 6 0 1.748490 0.660077 0.624065 4 6 0 1.555291 2.106558 0.637500 5 6 0 0.272321 2.633560 0.183031 6 6 0 -0.735472 1.816852 -0.202530 7 1 0 -1.392274 -0.238389 -0.512007 8 1 0 0.777649 -1.245644 0.185171 9 1 0 0.156872 3.718058 0.178080 10 1 0 -1.699204 2.205369 -0.524040 11 8 0 3.769789 2.394428 -0.709920 12 16 0 4.148906 1.009423 -0.937995 13 8 0 5.414383 0.381688 -0.731887 14 6 0 2.594381 2.954739 0.913117 15 1 0 2.533748 4.020065 0.722707 16 1 0 3.484727 2.666958 1.460026 17 6 0 2.972953 0.097143 0.872777 18 1 0 3.723123 0.567299 1.500003 19 1 0 3.141463 -0.968236 0.779308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353374 0.000000 3 C 2.458179 1.461795 0.000000 4 C 2.848927 2.497503 1.459389 0.000000 5 C 2.429412 2.822781 2.503641 1.459549 0.000000 6 C 1.448679 2.437096 2.862072 2.457066 1.353262 7 H 1.090153 2.136488 3.458656 3.938056 3.391467 8 H 2.134267 1.089266 2.183331 3.470820 3.911980 9 H 3.433026 3.913246 3.476119 2.182561 1.090637 10 H 2.180930 3.396681 3.948755 3.456975 2.137805 11 O 4.794551 4.150247 2.978782 2.608143 3.617572 12 S 4.799057 3.877172 2.885147 3.226876 4.349992 13 O 5.989068 4.903552 3.918531 4.443309 5.687601 14 C 4.214069 3.761482 2.462633 1.369337 2.455228 15 H 4.859456 4.632149 3.451939 2.150848 2.706972 16 H 4.926258 4.222620 2.782251 2.171018 3.457077 17 C 3.694006 2.459574 1.370424 2.470399 3.768630 18 H 4.603050 3.444180 2.162187 2.795126 4.232243 19 H 4.050657 2.705601 2.148460 3.462718 4.643324 6 7 8 9 10 6 C 0.000000 7 H 2.179720 0.000000 8 H 3.437838 2.491824 0.000000 9 H 2.134415 4.304596 5.002375 0.000000 10 H 1.087701 2.462988 4.306655 2.495239 0.000000 11 O 4.570385 5.798086 4.796271 3.948888 5.475417 12 S 5.004998 5.695892 4.208587 4.951633 5.983481 13 O 6.337242 6.838379 4.998851 6.292919 7.346574 14 C 3.691528 5.302873 4.633966 2.657891 4.589319 15 H 4.049446 5.922213 5.576785 2.457106 4.771308 16 H 4.614851 6.009583 4.925645 3.717904 5.569804 17 C 4.226831 4.591886 2.663689 4.639390 5.312699 18 H 4.933465 5.555593 3.700185 4.938918 6.015119 19 H 4.873535 4.770214 2.453074 5.588436 5.933174 11 12 13 14 15 11 O 0.000000 12 S 1.453956 0.000000 13 O 2.599287 1.427573 0.000000 14 C 2.080813 3.102809 4.156807 0.000000 15 H 2.494577 3.798768 4.863301 1.083905 0.000000 16 H 2.205492 2.989826 3.708169 1.083809 1.810773 17 C 2.901274 2.343931 2.935386 2.882846 3.950283 18 H 2.867810 2.514080 2.806447 2.705248 3.733684 19 H 3.730965 2.806279 3.045024 3.963199 5.025502 16 17 18 19 16 H 0.000000 17 C 2.685279 0.000000 18 H 2.113527 1.084996 0.000000 19 H 3.714276 1.082666 1.793209 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 -2.717023 -1.141738 -0.448041 2 6 0 -1.565438 -1.555812 0.129903 3 6 0 -0.583243 -0.605318 0.648264 4 6 0 -0.884510 0.816261 0.513479 5 6 0 -2.127039 1.196201 -0.151388 6 6 0 -3.006628 0.269766 -0.597885 7 1 0 -3.457331 -1.851493 -0.817671 8 1 0 -1.337081 -2.614520 0.246055 9 1 0 -2.321781 2.263455 -0.263344 10 1 0 -3.942216 0.549321 -1.077070 11 8 0 1.469044 1.193886 -0.545103 12 16 0 1.979329 -0.166369 -0.602584 13 8 0 3.246965 -0.666122 -0.176779 14 6 0 0.039024 1.768592 0.852944 15 1 0 -0.074165 2.807904 0.566816 16 1 0 0.863001 1.599353 1.536364 17 6 0 0.633062 -1.041088 1.105176 18 1 0 1.250463 -0.463410 1.785117 19 1 0 0.892548 -2.092003 1.125433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0060740 0.6923862 0.5926080 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 337.3500870065 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006077 -0.001256 -0.003485 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.371190753066E-02 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 -0.000695944 0.000523774 -0.000210085 2 6 0.000879776 -0.000180339 0.000272518 3 6 -0.001381291 0.000344018 -0.000299717 4 6 -0.000910696 -0.000093563 -0.000517021 5 6 0.000672615 0.000314403 0.000434165 6 6 -0.000597941 -0.000684854 -0.000229007 7 1 -0.000013318 -0.000009983 -0.000021469 8 1 -0.000020739 -0.000026841 0.000021213 9 1 -0.000012092 0.000026097 0.000046703 10 1 -0.000002582 0.000001258 -0.000040270 11 8 -0.000089863 -0.000450072 -0.000126736 12 16 0.000253802 0.000469117 -0.000647220 13 8 0.000250274 -0.000030929 0.000025800 14 6 0.000526311 0.000629118 0.000511721 15 1 0.000121531 0.000001000 -0.000065722 16 1 0.000039904 -0.000056201 0.000044848 17 6 0.000846197 -0.000625386 0.000412051 18 1 0.000094546 -0.000035996 0.000300714 19 1 0.000039511 -0.000114621 0.000087516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381291 RMS 0.000416454 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 0.002537448 RMS 0.000461678 Search for a saddle point. Step number 36 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 8 9 10 12 13 15 16 17 18 19 20 21 23 24 25 26 28 29 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07696 0.00149 0.00512 0.00821 0.01138 Eigenvalues --- 0.01693 0.01860 0.02187 0.02329 0.02609 Eigenvalues --- 0.02773 0.02938 0.03043 0.03360 0.04843 Eigenvalues --- 0.06256 0.07554 0.08613 0.09043 0.09873 Eigenvalues --- 0.10923 0.11036 0.11101 0.11159 0.12738 Eigenvalues --- 0.13582 0.15224 0.15625 0.15935 0.17107 Eigenvalues --- 0.23605 0.24680 0.24882 0.25600 0.25991 Eigenvalues --- 0.26382 0.26661 0.27223 0.28120 0.28752 Eigenvalues --- 0.32651 0.42920 0.45260 0.49803 0.52131 Eigenvalues --- 0.52739 0.54281 0.64357 0.67425 0.71243 Eigenvalues --- 1.14708 Eigenvectors required to have negative eigenvalues: R14 D19 D17 R13 D27 1 -0.75360 0.27492 0.21665 0.21359 -0.17693 A20 R7 A19 D30 R6 1 -0.16276 0.14997 -0.14169 -0.13365 -0.12215 RFO step: Lambda0=1.437201359D-05 Lambda=-6.68069979D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02800538 RMS(Int)= 0.00024310 Iteration 2 RMS(Cart)= 0.00044494 RMS(Int)= 0.00004388 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55751 0.00074 0.00000 0.00478 0.00480 2.56231 R2 2.73761 -0.00030 0.00000 -0.00392 -0.00387 2.73373 R3 2.06009 0.00002 0.00000 0.00009 0.00009 2.06018 R4 2.76239 -0.00016 0.00000 -0.00393 -0.00395 2.75844 R5 2.05841 0.00002 0.00000 -0.00005 -0.00005 2.05836 R6 2.75784 0.00039 0.00000 -0.00133 -0.00137 2.75647 R7 2.58973 0.00134 0.00000 0.00652 0.00652 2.59625 R8 2.75815 -0.00011 0.00000 -0.00410 -0.00412 2.75402 R9 2.58767 0.00113 0.00000 0.00551 0.00551 2.59318 R10 2.55729 0.00078 0.00000 0.00483 0.00486 2.56215 R11 2.06101 0.00003 0.00000 -0.00003 -0.00003 2.06098 R12 2.05546 0.00001 0.00000 -0.00016 -0.00016 2.05530 R13 2.74758 -0.00019 0.00000 0.00324 0.00324 2.75082 R14 3.93217 0.00082 0.00000 -0.01914 -0.01914 3.91302 R15 2.69772 0.00024 0.00000 0.00223 0.00223 2.69995 R16 2.04828 0.00001 0.00000 -0.00007 -0.00007 2.04822 R17 2.04810 0.00007 0.00000 0.00093 0.00093 2.04904 R18 2.05034 0.00022 0.00000 0.00147 0.00147 2.05182 R19 2.04594 0.00011 0.00000 0.00054 0.00054 2.04648 A1 2.10875 -0.00006 0.00000 -0.00005 -0.00009 2.10865 A2 2.12167 0.00003 0.00000 -0.00173 -0.00170 2.11996 A3 2.05277 0.00003 0.00000 0.00178 0.00180 2.05456 A4 2.12259 0.00008 0.00000 -0.00021 -0.00033 2.12227 A5 2.11916 -0.00006 0.00000 -0.00190 -0.00185 2.11732 A6 2.04127 -0.00002 0.00000 0.00215 0.00220 2.04347 A7 2.05096 0.00002 0.00000 0.00029 0.00011 2.05107 A8 2.10345 -0.00028 0.00000 -0.00128 -0.00119 2.10225 A9 2.12205 0.00029 0.00000 0.00091 0.00101 2.12305 A10 2.06165 -0.00006 0.00000 0.00171 0.00153 2.06318 A11 2.11219 0.00048 0.00000 -0.00342 -0.00334 2.10884 A12 2.10139 -0.00039 0.00000 0.00252 0.00261 2.10399 A13 2.12401 0.00011 0.00000 -0.00021 -0.00031 2.12370 A14 2.04149 -0.00006 0.00000 0.00149 0.00154 2.04303 A15 2.11763 -0.00005 0.00000 -0.00130 -0.00126 2.11638 A16 2.09782 -0.00008 0.00000 -0.00088 -0.00092 2.09690 A17 2.05775 0.00004 0.00000 0.00202 0.00203 2.05979 A18 2.12761 0.00005 0.00000 -0.00114 -0.00113 2.12648 A19 2.12487 0.00254 0.00000 0.00924 0.00924 2.13410 A20 2.24896 -0.00021 0.00000 -0.00712 -0.00712 2.24184 A21 1.67585 0.00126 0.00000 0.00186 0.00185 1.67770 A22 2.13056 -0.00017 0.00000 -0.00108 -0.00111 2.12945 A23 2.16575 0.00012 0.00000 0.00000 -0.00001 2.16574 A24 1.73071 -0.00113 0.00000 0.01361 0.01361 1.74432 A25 1.42837 0.00005 0.00000 -0.00816 -0.00816 1.42022 A26 1.97749 0.00000 0.00000 0.00002 0.00003 1.97752 A27 2.14680 0.00000 0.00000 -0.00255 -0.00261 2.14419 A28 2.12658 0.00002 0.00000 -0.00079 -0.00085 2.12573 A29 1.94841 -0.00009 0.00000 -0.00380 -0.00387 1.94454 D1 0.02149 -0.00009 0.00000 0.00378 0.00378 0.02527 D2 -3.13985 -0.00018 0.00000 0.00585 0.00586 -3.13399 D3 -3.12150 0.00001 0.00000 0.00212 0.00212 -3.11938 D4 0.00035 -0.00008 0.00000 0.00419 0.00420 0.00454 D5 -0.00714 0.00008 0.00000 0.01161 0.01160 0.00446 D6 3.13244 0.00007 0.00000 0.00761 0.00760 3.14004 D7 3.13580 -0.00002 0.00000 0.01321 0.01320 -3.13418 D8 -0.00781 -0.00003 0.00000 0.00921 0.00920 0.00140 D9 -0.00634 -0.00007 0.00000 -0.02999 -0.02997 -0.03630 D10 -3.02544 -0.00033 0.00000 -0.02936 -0.02934 -3.05478 D11 -3.12903 0.00002 0.00000 -0.03193 -0.03192 3.12224 D12 0.13506 -0.00025 0.00000 -0.03130 -0.03130 0.10376 D13 -0.02175 0.00023 0.00000 0.04051 0.04053 0.01878 D14 -3.02862 0.00008 0.00000 0.03347 0.03348 -2.99514 D15 2.99597 0.00046 0.00000 0.03972 0.03973 3.03570 D16 -0.01090 0.00030 0.00000 0.03267 0.03268 0.02178 D17 -2.77386 0.00031 0.00000 0.00610 0.00608 -2.76778 D18 -0.03261 0.00006 0.00000 -0.01704 -0.01704 -0.04965 D19 0.49530 0.00005 0.00000 0.00680 0.00680 0.50210 D20 -3.04664 -0.00019 0.00000 -0.01634 -0.01632 -3.06296 D21 0.03661 -0.00026 0.00000 -0.02712 -0.02712 0.00949 D22 -3.11646 -0.00016 0.00000 -0.02918 -0.02919 3.13753 D23 3.04434 -0.00003 0.00000 -0.02059 -0.02057 3.02377 D24 -0.10872 0.00007 0.00000 -0.02265 -0.02264 -0.13136 D25 1.07841 0.00102 0.00000 -0.02058 -0.02059 1.05782 D26 2.90708 0.00046 0.00000 -0.00314 -0.00315 2.90394 D27 -0.39122 0.00011 0.00000 -0.01197 -0.01198 -0.40320 D28 -1.92540 0.00083 0.00000 -0.02771 -0.02771 -1.95311 D29 -0.09673 0.00027 0.00000 -0.01027 -0.01026 -0.10699 D30 2.88815 -0.00008 0.00000 -0.01910 -0.01909 2.86905 D31 -0.02249 0.00010 0.00000 0.00069 0.00068 -0.02181 D32 3.12120 0.00011 0.00000 0.00484 0.00483 3.12603 D33 3.13107 0.00000 0.00000 0.00282 0.00282 3.13389 D34 -0.00843 0.00000 0.00000 0.00697 0.00697 -0.00145 D35 -1.84050 -0.00007 0.00000 0.01749 0.01749 -1.82300 D36 -0.96879 -0.00020 0.00000 -0.01785 -0.01782 -0.98662 D37 -3.13137 -0.00010 0.00000 -0.02042 -0.02046 3.13136 D38 1.18943 -0.00020 0.00000 -0.01829 -0.01827 1.17116 Item Value Threshold Converged? Maximum Force 0.002537 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.100322 0.001800 NO RMS Displacement 0.027939 0.001200 NO Predicted change in Energy=-2.669733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549926 0.384057 -0.209121 2 6 0 0.636853 -0.160864 0.155742 3 6 0 1.748115 0.665407 0.617378 4 6 0 1.553519 2.110980 0.629404 5 6 0 0.261769 2.635797 0.205295 6 6 0 -0.746898 1.816968 -0.182514 7 1 0 -1.385174 -0.236649 -0.534119 8 1 0 0.796272 -1.238113 0.132083 9 1 0 0.135528 3.718903 0.225353 10 1 0 -1.716549 2.205094 -0.485904 11 8 0 3.762268 2.367893 -0.724329 12 16 0 4.158940 0.982340 -0.928971 13 8 0 5.434701 0.380628 -0.701577 14 6 0 2.601277 2.959489 0.884968 15 1 0 2.539349 4.023844 0.689807 16 1 0 3.496336 2.674011 1.426341 17 6 0 2.971793 0.100638 0.884182 18 1 0 3.708972 0.569555 1.528845 19 1 0 3.136811 -0.966805 0.805989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355916 0.000000 3 C 2.458302 1.459704 0.000000 4 C 2.847783 2.495177 1.458661 0.000000 5 C 2.429182 2.822138 2.502294 1.457367 0.000000 6 C 1.446630 2.437417 2.861993 2.457147 1.355834 7 H 1.090201 2.137813 3.457911 3.937139 3.392655 8 H 2.135440 1.089238 2.182867 3.469464 3.911296 9 H 3.432173 3.912642 3.475335 2.181598 1.090622 10 H 2.180320 3.398231 3.948641 3.456315 2.139394 11 O 4.774523 4.115502 2.958960 2.603300 3.631731 12 S 4.800995 3.858577 2.881618 3.238917 4.382742 13 O 6.004855 4.903830 3.925768 4.452999 5.715543 14 C 4.214257 3.758635 2.462174 1.372252 2.457647 15 H 4.857957 4.627797 3.451144 2.152803 2.710867 16 H 4.928577 4.222273 2.783018 2.174086 3.457577 17 C 3.698398 2.459869 1.373877 2.473436 3.772552 18 H 4.603602 3.443377 2.164468 2.798386 4.231354 19 H 4.055527 2.705947 2.151317 3.465653 4.648165 6 7 8 9 10 6 C 0.000000 7 H 2.179075 0.000000 8 H 3.437130 2.491076 0.000000 9 H 2.135975 4.305314 5.001729 0.000000 10 H 1.087618 2.464599 4.307187 2.495535 0.000000 11 O 4.574894 5.772000 4.746984 3.985018 5.486419 12 S 5.032002 5.690259 4.166988 5.000909 6.017709 13 O 6.367468 6.849800 4.983005 6.331233 7.383466 14 C 3.695286 5.302914 4.630847 2.663028 4.592605 15 H 4.053476 5.920446 5.571137 2.467197 4.775230 16 H 4.618222 6.012029 4.926476 3.718764 5.572319 17 C 4.232291 4.594399 2.662856 4.644383 5.318499 18 H 4.933514 5.554828 3.701680 4.938318 6.014191 19 H 4.879520 4.772563 2.450689 5.594702 5.940121 11 12 13 14 15 11 O 0.000000 12 S 1.455673 0.000000 13 O 2.597454 1.428751 0.000000 14 C 2.070682 3.102549 4.146799 0.000000 15 H 2.497496 3.807133 4.857163 1.083871 0.000000 16 H 2.188563 2.974607 3.680339 1.084303 1.811175 17 C 2.890087 2.339710 2.942608 2.882761 3.951751 18 H 2.883341 2.532533 2.826414 2.711706 3.742208 19 H 3.721999 2.802499 3.060822 3.963435 5.027627 16 17 18 19 16 H 0.000000 17 C 2.681665 0.000000 18 H 2.117654 1.085774 0.000000 19 H 3.710746 1.082949 1.791728 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 -2.711265 -1.152977 -0.448094 2 6 0 -1.545507 -1.555778 0.115172 3 6 0 -0.579752 -0.596967 0.643125 4 6 0 -0.891706 0.820943 0.502022 5 6 0 -2.151275 1.189504 -0.131674 6 6 0 -3.026536 0.253257 -0.573991 7 1 0 -3.440201 -1.871625 -0.823241 8 1 0 -1.296793 -2.612198 0.207690 9 1 0 -2.367221 2.254544 -0.223935 10 1 0 -3.973616 0.525276 -1.034380 11 8 0 1.453978 1.177718 -0.569261 12 16 0 1.987022 -0.176558 -0.597297 13 8 0 3.264191 -0.637979 -0.153160 14 6 0 0.037931 1.780175 0.816227 15 1 0 -0.083355 2.816124 0.521481 16 1 0 0.870207 1.621322 1.492833 17 6 0 0.637558 -1.023540 1.116124 18 1 0 1.238073 -0.440252 1.807545 19 1 0 0.898508 -2.073873 1.154653 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0235791 0.6896699 0.5905310 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 337.3208694850 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004081 -0.000273 -0.002275 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.367871510110E-02 A.U. after 15 cycles NFock= 14 Conv=0.86D-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 0.001204536 -0.000823039 0.000177385 2 6 -0.001428349 0.000277940 -0.000356165 3 6 0.000879270 0.000141538 0.000007236 4 6 0.000639153 -0.000298413 0.000547721 5 6 -0.001151399 -0.000587001 -0.000610609 6 6 0.001026399 0.001097929 0.000286964 7 1 0.000025774 0.000021767 0.000009982 8 1 -0.000107493 0.000007607 0.000261849 9 1 0.000044009 -0.000023529 -0.000193690 10 1 -0.000022206 -0.000002427 0.000148842 11 8 -0.000529536 0.000490832 -0.000032252 12 16 -0.000022400 -0.000184902 0.000868260 13 8 -0.000347663 0.000025227 0.000072587 14 6 0.000161904 -0.000620326 -0.000058911 15 1 0.000121151 -0.000086271 -0.000291913 16 1 -0.000241219 -0.000000440 0.000200419 17 6 -0.000094035 0.000296447 -0.000208901 18 1 -0.000132961 0.000061083 -0.000495248 19 1 -0.000024936 0.000205978 -0.000333556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428349 RMS 0.000480178 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 0.003073303 RMS 0.000545431 Search for a saddle point. Step number 37 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 8 9 10 12 13 15 16 17 18 19 20 21 23 24 25 26 28 29 30 31 32 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07050 0.00446 0.00658 0.00848 0.01123 Eigenvalues --- 0.01725 0.02045 0.02189 0.02455 0.02612 Eigenvalues --- 0.02770 0.02952 0.03057 0.03401 0.04887 Eigenvalues --- 0.06247 0.07541 0.08595 0.09056 0.09919 Eigenvalues --- 0.10923 0.11038 0.11083 0.11143 0.12821 Eigenvalues --- 0.13622 0.15249 0.15640 0.15930 0.17112 Eigenvalues --- 0.23605 0.24689 0.24937 0.25634 0.25998 Eigenvalues --- 0.26384 0.26695 0.27336 0.28120 0.29101 Eigenvalues --- 0.32693 0.42994 0.45381 0.49829 0.52150 Eigenvalues --- 0.52761 0.54349 0.65679 0.67607 0.71362 Eigenvalues --- 1.15137 Eigenvectors required to have negative eigenvalues: R14 D19 R13 D17 D27 1 -0.76828 0.25510 0.21050 0.19695 -0.18506 A20 R7 D30 D18 R6 1 -0.16733 0.16296 -0.14026 -0.12120 -0.12035 RFO step: Lambda0=2.927332381D-05 Lambda=-1.29742796D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02392457 RMS(Int)= 0.00016690 Iteration 2 RMS(Cart)= 0.00031625 RMS(Int)= 0.00003411 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56231 -0.00125 0.00000 -0.00229 -0.00228 2.56003 R2 2.73373 0.00043 0.00000 0.00196 0.00199 2.73573 R3 2.06018 -0.00004 0.00000 -0.00008 -0.00008 2.06010 R4 2.75844 0.00028 0.00000 0.00208 0.00206 2.76050 R5 2.05836 -0.00003 0.00000 -0.00001 -0.00001 2.05835 R6 2.75647 -0.00056 0.00000 0.00149 0.00146 2.75793 R7 2.59625 -0.00066 0.00000 -0.00323 -0.00323 2.59302 R8 2.75402 0.00019 0.00000 0.00199 0.00198 2.75600 R9 2.59318 -0.00075 0.00000 -0.00294 -0.00294 2.59024 R10 2.56215 -0.00130 0.00000 -0.00232 -0.00229 2.55986 R11 2.06098 -0.00003 0.00000 0.00001 0.00001 2.06099 R12 2.05530 -0.00002 0.00000 0.00007 0.00007 2.05537 R13 2.75082 -0.00008 0.00000 -0.00285 -0.00285 2.74797 R14 3.91302 -0.00131 0.00000 0.01107 0.01107 3.92409 R15 2.69995 -0.00031 0.00000 -0.00141 -0.00141 2.69854 R16 2.04822 -0.00004 0.00000 -0.00012 -0.00012 2.04810 R17 2.04904 -0.00010 0.00000 -0.00066 -0.00066 2.04838 R18 2.05182 -0.00036 0.00000 -0.00113 -0.00113 2.05068 R19 2.04648 -0.00018 0.00000 -0.00056 -0.00056 2.04592 A1 2.10865 0.00009 0.00000 0.00013 0.00010 2.10875 A2 2.11996 -0.00004 0.00000 0.00087 0.00089 2.12085 A3 2.05456 -0.00005 0.00000 -0.00100 -0.00098 2.05358 A4 2.12227 -0.00012 0.00000 0.00028 0.00019 2.12245 A5 2.11732 0.00005 0.00000 0.00092 0.00097 2.11828 A6 2.04347 0.00007 0.00000 -0.00125 -0.00120 2.04227 A7 2.05107 -0.00001 0.00000 0.00013 -0.00001 2.05105 A8 2.10225 0.00033 0.00000 0.00074 0.00081 2.10306 A9 2.12305 -0.00035 0.00000 -0.00074 -0.00066 2.12239 A10 2.06318 0.00001 0.00000 -0.00069 -0.00082 2.06236 A11 2.10884 -0.00053 0.00000 0.00082 0.00088 2.10973 A12 2.10399 0.00050 0.00000 -0.00074 -0.00068 2.10331 A13 2.12370 -0.00011 0.00000 0.00018 0.00011 2.12381 A14 2.04303 0.00008 0.00000 -0.00080 -0.00076 2.04227 A15 2.11638 0.00003 0.00000 0.00064 0.00067 2.11705 A16 2.09690 0.00015 0.00000 0.00065 0.00062 2.09753 A17 2.05979 -0.00006 0.00000 -0.00111 -0.00110 2.05869 A18 2.12648 -0.00009 0.00000 0.00048 0.00049 2.12697 A19 2.13410 -0.00307 0.00000 -0.00474 -0.00474 2.12936 A20 2.24184 0.00022 0.00000 0.00442 0.00442 2.24626 A21 1.67770 -0.00140 0.00000 -0.00484 -0.00485 1.67285 A22 2.12945 0.00020 0.00000 0.00174 0.00169 2.13113 A23 2.16574 -0.00017 0.00000 -0.00126 -0.00127 2.16447 A24 1.74432 0.00092 0.00000 -0.01505 -0.01506 1.72926 A25 1.42022 0.00017 0.00000 0.01300 0.01301 1.43322 A26 1.97752 0.00003 0.00000 0.00062 0.00065 1.97817 A27 2.14419 0.00004 0.00000 0.00223 0.00219 2.14638 A28 2.12573 -0.00003 0.00000 0.00037 0.00033 2.12606 A29 1.94454 0.00016 0.00000 0.00304 0.00300 1.94754 D1 0.02527 0.00005 0.00000 -0.00656 -0.00656 0.01870 D2 -3.13399 0.00014 0.00000 -0.00985 -0.00985 3.13935 D3 -3.11938 -0.00005 0.00000 -0.00408 -0.00409 -3.12347 D4 0.00454 0.00004 0.00000 -0.00737 -0.00737 -0.00283 D5 0.00446 -0.00015 0.00000 -0.00928 -0.00929 -0.00483 D6 3.14004 -0.00005 0.00000 -0.00515 -0.00516 3.13489 D7 -3.13418 -0.00005 0.00000 -0.01167 -0.01167 3.13733 D8 0.00140 0.00004 0.00000 -0.00754 -0.00754 -0.00614 D9 -0.03630 0.00027 0.00000 0.02865 0.02866 -0.00765 D10 -3.05478 0.00060 0.00000 0.02751 0.02751 -3.02727 D11 3.12224 0.00018 0.00000 0.03179 0.03179 -3.12916 D12 0.10376 0.00052 0.00000 0.03064 0.03064 0.13441 D13 0.01878 -0.00048 0.00000 -0.03485 -0.03484 -0.01606 D14 -2.99514 -0.00028 0.00000 -0.02943 -0.02943 -3.02457 D15 3.03570 -0.00077 0.00000 -0.03358 -0.03357 3.00212 D16 0.02178 -0.00057 0.00000 -0.02816 -0.02816 -0.00638 D17 -2.76778 -0.00045 0.00000 0.00007 0.00006 -2.76772 D18 -0.04965 0.00011 0.00000 0.01735 0.01734 -0.03230 D19 0.50210 -0.00013 0.00000 -0.00119 -0.00119 0.50091 D20 -3.06296 0.00043 0.00000 0.01609 0.01610 -3.04686 D21 0.00949 0.00040 0.00000 0.02075 0.02075 0.03024 D22 3.13753 0.00029 0.00000 0.02311 0.02311 -3.12254 D23 3.02377 0.00013 0.00000 0.01547 0.01548 3.03925 D24 -0.13136 0.00002 0.00000 0.01783 0.01783 -0.11353 D25 1.05782 -0.00101 0.00000 0.02149 0.02148 1.07931 D26 2.90394 -0.00078 0.00000 0.00042 0.00041 2.90435 D27 -0.40320 -0.00028 0.00000 0.00907 0.00907 -0.39413 D28 -1.95311 -0.00077 0.00000 0.02702 0.02703 -1.92608 D29 -0.10699 -0.00055 0.00000 0.00596 0.00596 -0.10103 D30 2.86905 -0.00005 0.00000 0.01461 0.01461 2.88367 D31 -0.02181 -0.00009 0.00000 0.00172 0.00172 -0.02009 D32 3.12603 -0.00019 0.00000 -0.00257 -0.00258 3.12345 D33 3.13389 0.00003 0.00000 -0.00073 -0.00073 3.13316 D34 -0.00145 -0.00007 0.00000 -0.00502 -0.00503 -0.00648 D35 -1.82300 0.00033 0.00000 0.00156 0.00156 -1.82144 D36 -0.98662 -0.00002 0.00000 -0.00050 -0.00045 -0.98707 D37 3.13136 -0.00006 0.00000 0.00280 0.00272 3.13408 D38 1.17116 -0.00003 0.00000 -0.00087 -0.00084 1.17032 Item Value Threshold Converged? Maximum Force 0.003073 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.097244 0.001800 NO RMS Displacement 0.023971 0.001200 NO Predicted change in Energy=-5.098973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551817 0.381422 -0.200905 2 6 0 0.627932 -0.165856 0.178454 3 6 0 1.747467 0.660526 0.623033 4 6 0 1.554445 2.107084 0.635749 5 6 0 0.270826 2.634258 0.186998 6 6 0 -0.737690 1.817126 -0.200541 7 1 0 -1.391847 -0.237578 -0.516548 8 1 0 0.776834 -1.244850 0.183543 9 1 0 0.153351 3.718540 0.186907 10 1 0 -1.701726 2.206504 -0.519929 11 8 0 3.759091 2.388256 -0.717490 12 16 0 4.153363 1.006292 -0.939563 13 8 0 5.425267 0.394662 -0.721908 14 6 0 2.597496 2.953594 0.908275 15 1 0 2.540447 4.018613 0.715615 16 1 0 3.487204 2.663134 1.455094 17 6 0 2.972821 0.096347 0.874141 18 1 0 3.720112 0.564318 1.506725 19 1 0 3.140380 -0.969218 0.781202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354708 0.000000 3 C 2.458349 1.460793 0.000000 4 C 2.848550 2.496758 1.459434 0.000000 5 C 2.429501 2.822806 2.503240 1.458413 0.000000 6 C 1.447685 2.437371 2.862167 2.457100 1.354620 7 H 1.090157 2.137212 3.458399 3.937748 3.392182 8 H 2.134919 1.089232 2.183057 3.470538 3.911973 9 H 3.432785 3.913289 3.476041 2.182044 1.090628 10 H 2.180594 3.397519 3.948841 3.456606 2.138616 11 O 4.783112 4.138884 2.971310 2.602071 3.612009 12 S 4.803624 3.879763 2.889567 3.232295 4.358154 13 O 5.999762 4.913172 3.925018 4.445097 5.692992 14 C 4.214798 3.760690 2.462128 1.370695 2.456748 15 H 4.861199 4.632066 3.451685 2.152329 2.710545 16 H 4.925671 4.220004 2.780188 2.171653 3.457454 17 C 3.695953 2.459926 1.372169 2.472182 3.770137 18 H 4.604219 3.443695 2.163677 2.798006 4.233663 19 H 4.052294 2.705752 2.149719 3.464099 4.644616 6 7 8 9 10 6 C 0.000000 7 H 2.179355 0.000000 8 H 3.437587 2.491566 0.000000 9 H 2.135286 4.305038 5.002398 0.000000 10 H 1.087653 2.463650 4.306969 2.495432 0.000000 11 O 4.562287 5.785113 4.785935 3.948284 5.467411 12 S 5.012585 5.698729 4.210695 4.962391 5.991551 13 O 6.346437 6.849448 5.011563 6.298191 7.356466 14 C 3.693847 5.303636 4.633247 2.660707 4.591429 15 H 4.053649 5.924214 5.576511 2.463291 4.775598 16 H 4.615906 6.008880 4.922935 3.719779 5.570837 17 C 4.228938 4.593022 2.664225 4.641335 5.314846 18 H 4.935209 5.555969 3.699566 4.940933 6.016680 19 H 4.875137 4.770800 2.453471 5.590224 5.934994 11 12 13 14 15 11 O 0.000000 12 S 1.454164 0.000000 13 O 2.598188 1.428007 0.000000 14 C 2.076541 3.102775 4.147520 0.000000 15 H 2.489367 3.796734 4.849915 1.083807 0.000000 16 H 2.206717 2.987185 3.693425 1.083955 1.811216 17 C 2.899026 2.347595 2.941233 2.881995 3.949209 18 H 2.876699 2.523365 2.811252 2.706852 3.734919 19 H 3.728473 2.808880 3.056176 3.962238 5.024209 16 17 18 19 16 H 0.000000 17 C 2.681509 0.000000 18 H 2.112330 1.085174 0.000000 19 H 3.710579 1.082655 1.792821 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 -2.718712 -1.139613 -0.450730 2 6 0 -1.565832 -1.555163 0.126695 3 6 0 -0.584543 -0.606135 0.646632 4 6 0 -0.885396 0.815737 0.513530 5 6 0 -2.129632 1.197427 -0.144619 6 6 0 -3.009967 0.271197 -0.594178 7 1 0 -3.457596 -1.849358 -0.823228 8 1 0 -1.338595 -2.614275 0.241027 9 1 0 -2.326932 2.264845 -0.250260 10 1 0 -3.946398 0.552621 -1.070505 11 8 0 1.459308 1.186768 -0.552056 12 16 0 1.983267 -0.168717 -0.604214 13 8 0 3.254551 -0.651938 -0.168855 14 6 0 0.042900 1.765857 0.851677 15 1 0 -0.066394 2.805474 0.565516 16 1 0 0.866754 1.592702 1.534495 17 6 0 0.632549 -1.043786 1.104884 18 1 0 1.246922 -0.469300 1.790534 19 1 0 0.890892 -2.094997 1.123781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110702 0.6910247 0.5920715 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 337.3249660117 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004385 0.000195 0.002093 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372681417906E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.000356005 -0.000234731 0.000135916 2 6 -0.000400687 0.000126947 -0.000152822 3 6 0.000080994 0.000129770 0.000035778 4 6 0.000080287 -0.000219794 0.000078438 5 6 -0.000356095 -0.000208257 -0.000116341 6 6 0.000305918 0.000312927 0.000080005 7 1 -0.000000415 -0.000001339 0.000022487 8 1 0.000008924 0.000002630 -0.000054519 9 1 -0.000005113 -0.000005340 -0.000000932 10 1 0.000005182 0.000005584 0.000005257 11 8 -0.000087356 0.000115817 0.000032249 12 16 -0.000009479 -0.000069098 0.000203814 13 8 -0.000029569 0.000008435 -0.000011774 14 6 0.000124152 0.000001530 -0.000136349 15 1 0.000005222 -0.000009185 -0.000023264 16 1 -0.000027415 -0.000010099 0.000026639 17 6 -0.000031863 0.000008335 -0.000014344 18 1 0.000003304 0.000034556 -0.000132238 19 1 -0.000021996 0.000011311 0.000022001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400687 RMS 0.000132329 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 0.000531622 RMS 0.000106280 Search for a saddle point. Step number 38 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 8 9 10 12 13 15 16 17 18 19 20 21 23 24 25 26 28 29 30 31 32 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07402 0.00238 0.00692 0.00858 0.01085 Eigenvalues --- 0.01758 0.01996 0.02209 0.02501 0.02603 Eigenvalues --- 0.02789 0.02950 0.03066 0.03472 0.04916 Eigenvalues --- 0.06240 0.07451 0.08561 0.09088 0.10006 Eigenvalues --- 0.10925 0.11041 0.11107 0.11179 0.12871 Eigenvalues --- 0.13628 0.15239 0.15643 0.15934 0.17116 Eigenvalues --- 0.23606 0.24698 0.25013 0.25678 0.26014 Eigenvalues --- 0.26385 0.26724 0.27417 0.28121 0.29521 Eigenvalues --- 0.33073 0.43146 0.45572 0.49882 0.52153 Eigenvalues --- 0.52781 0.54476 0.67063 0.67942 0.71438 Eigenvalues --- 1.15610 Eigenvectors required to have negative eigenvalues: R14 D19 D17 R13 A20 1 -0.75517 0.28862 0.22911 0.20215 -0.16524 D27 R7 D35 D30 R6 1 -0.16460 0.15505 0.12508 -0.12376 -0.12103 RFO step: Lambda0=1.022890834D-06 Lambda=-4.18107793D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00383845 RMS(Int)= 0.00001129 Iteration 2 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56003 -0.00041 0.00000 -0.00158 -0.00158 2.55845 R2 2.73573 0.00009 0.00000 0.00111 0.00111 2.73684 R3 2.06010 -0.00001 0.00000 0.00002 0.00002 2.06012 R4 2.76050 0.00006 0.00000 0.00107 0.00107 2.76157 R5 2.05835 0.00000 0.00000 0.00007 0.00007 2.05842 R6 2.75793 -0.00016 0.00000 -0.00019 -0.00019 2.75774 R7 2.59302 -0.00009 0.00000 -0.00070 -0.00070 2.59232 R8 2.75600 0.00005 0.00000 0.00102 0.00102 2.75702 R9 2.59024 0.00002 0.00000 -0.00033 -0.00033 2.58991 R10 2.55986 -0.00040 0.00000 -0.00158 -0.00158 2.55828 R11 2.06099 0.00000 0.00000 0.00003 0.00003 2.06102 R12 2.05537 0.00000 0.00000 0.00005 0.00005 2.05542 R13 2.74797 0.00002 0.00000 -0.00086 -0.00086 2.74711 R14 3.92409 -0.00026 0.00000 0.00350 0.00350 3.92759 R15 2.69854 -0.00003 0.00000 -0.00022 -0.00022 2.69832 R16 2.04810 -0.00001 0.00000 -0.00012 -0.00012 2.04797 R17 2.04838 -0.00001 0.00000 -0.00015 -0.00015 2.04823 R18 2.05068 -0.00006 0.00000 -0.00024 -0.00024 2.05044 R19 2.04592 -0.00002 0.00000 -0.00012 -0.00012 2.04580 A1 2.10875 0.00002 0.00000 0.00006 0.00006 2.10881 A2 2.12085 -0.00002 0.00000 0.00044 0.00044 2.12129 A3 2.05358 -0.00001 0.00000 -0.00050 -0.00050 2.05308 A4 2.12245 -0.00001 0.00000 0.00006 0.00006 2.12252 A5 2.11828 0.00000 0.00000 0.00033 0.00033 2.11861 A6 2.04227 0.00001 0.00000 -0.00039 -0.00039 2.04188 A7 2.05105 -0.00001 0.00000 -0.00015 -0.00015 2.05090 A8 2.10306 0.00003 0.00000 -0.00008 -0.00008 2.10299 A9 2.12239 -0.00002 0.00000 0.00026 0.00026 2.12265 A10 2.06236 -0.00004 0.00000 -0.00017 -0.00017 2.06219 A11 2.10973 0.00002 0.00000 0.00026 0.00026 2.10998 A12 2.10331 0.00001 0.00000 -0.00010 -0.00010 2.10321 A13 2.12381 0.00000 0.00000 0.00009 0.00008 2.12389 A14 2.04227 0.00000 0.00000 -0.00049 -0.00049 2.04177 A15 2.11705 -0.00001 0.00000 0.00041 0.00041 2.11747 A16 2.09753 0.00003 0.00000 0.00013 0.00013 2.09766 A17 2.05869 -0.00001 0.00000 -0.00049 -0.00049 2.05819 A18 2.12697 -0.00002 0.00000 0.00036 0.00036 2.12733 A19 2.12936 -0.00053 0.00000 -0.00222 -0.00222 2.12714 A20 2.24626 0.00002 0.00000 0.00039 0.00039 2.24666 A21 1.67285 -0.00014 0.00000 -0.00108 -0.00108 1.67178 A22 2.13113 -0.00001 0.00000 0.00028 0.00028 2.13141 A23 2.16447 0.00000 0.00000 -0.00034 -0.00034 2.16413 A24 1.72926 0.00017 0.00000 0.00002 0.00002 1.72928 A25 1.43322 -0.00005 0.00000 0.00008 0.00008 1.43330 A26 1.97817 0.00001 0.00000 0.00021 0.00021 1.97838 A27 2.14638 0.00001 0.00000 0.00026 0.00026 2.14664 A28 2.12606 -0.00001 0.00000 0.00026 0.00026 2.12632 A29 1.94754 0.00002 0.00000 0.00052 0.00052 1.94806 D1 0.01870 0.00003 0.00000 0.00189 0.00189 0.02060 D2 3.13935 0.00006 0.00000 0.00237 0.00237 -3.14147 D3 -3.12347 0.00001 0.00000 0.00167 0.00167 -3.12180 D4 -0.00283 0.00004 0.00000 0.00215 0.00215 -0.00068 D5 -0.00483 -0.00003 0.00000 -0.00001 -0.00001 -0.00484 D6 3.13489 -0.00002 0.00000 -0.00003 -0.00003 3.13485 D7 3.13733 0.00000 0.00000 0.00020 0.00020 3.13753 D8 -0.00614 0.00001 0.00000 0.00018 0.00018 -0.00596 D9 -0.00765 0.00000 0.00000 -0.00386 -0.00386 -0.01150 D10 -3.02727 0.00007 0.00000 -0.00416 -0.00416 -3.03142 D11 -3.12916 -0.00003 0.00000 -0.00432 -0.00432 -3.13348 D12 0.13441 0.00003 0.00000 -0.00462 -0.00462 0.12978 D13 -0.01606 -0.00004 0.00000 0.00394 0.00394 -0.01212 D14 -3.02457 -0.00001 0.00000 0.00404 0.00404 -3.02052 D15 3.00212 -0.00010 0.00000 0.00422 0.00422 3.00634 D16 -0.00638 -0.00007 0.00000 0.00432 0.00432 -0.00206 D17 -2.76772 -0.00013 0.00000 -0.00462 -0.00462 -2.77234 D18 -0.03230 -0.00006 0.00000 -0.00129 -0.00129 -0.03359 D19 0.50091 -0.00007 0.00000 -0.00490 -0.00490 0.49601 D20 -3.04686 0.00001 0.00000 -0.00157 -0.00157 -3.04843 D21 0.03024 0.00004 0.00000 -0.00228 -0.00228 0.02796 D22 -3.12254 0.00002 0.00000 -0.00193 -0.00193 -3.12447 D23 3.03925 0.00002 0.00000 -0.00235 -0.00235 3.03690 D24 -0.11353 -0.00001 0.00000 -0.00200 -0.00200 -0.11553 D25 1.07931 -0.00022 0.00000 -0.00023 -0.00023 1.07907 D26 2.90435 -0.00011 0.00000 -0.00086 -0.00086 2.90350 D27 -0.39413 -0.00007 0.00000 0.00040 0.00040 -0.39374 D28 -1.92608 -0.00019 0.00000 -0.00013 -0.00013 -1.92621 D29 -0.10103 -0.00008 0.00000 -0.00075 -0.00075 -0.10178 D30 2.88367 -0.00004 0.00000 0.00050 0.00051 2.88417 D31 -0.02009 -0.00001 0.00000 0.00024 0.00024 -0.01986 D32 3.12345 -0.00002 0.00000 0.00026 0.00026 3.12371 D33 3.13316 0.00001 0.00000 -0.00012 -0.00012 3.13304 D34 -0.00648 0.00000 0.00000 -0.00010 -0.00010 -0.00658 D35 -1.82144 -0.00001 0.00000 0.00893 0.00893 -1.81251 D36 -0.98707 -0.00005 0.00000 -0.00848 -0.00848 -0.99555 D37 3.13408 -0.00005 0.00000 -0.00849 -0.00849 3.12558 D38 1.17032 -0.00004 0.00000 -0.00872 -0.00871 1.16160 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.017072 0.001800 NO RMS Displacement 0.003839 0.001200 NO Predicted change in Energy=-1.579174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551692 0.381602 -0.201277 2 6 0 0.627957 -0.165607 0.175502 3 6 0 1.747429 0.660467 0.622673 4 6 0 1.554707 2.106959 0.635703 5 6 0 0.269680 2.634299 0.189424 6 6 0 -0.738221 1.817808 -0.198144 7 1 0 -1.392074 -0.236730 -0.517327 8 1 0 0.778293 -1.244450 0.176513 9 1 0 0.152088 3.718583 0.191392 10 1 0 -1.702971 2.206875 -0.515848 11 8 0 3.755869 2.385704 -0.724268 12 16 0 4.155722 1.004511 -0.938020 13 8 0 5.428662 0.398042 -0.712874 14 6 0 2.598160 2.953474 0.905781 15 1 0 2.541172 4.018316 0.712493 16 1 0 3.489050 2.662740 1.450368 17 6 0 2.971665 0.095722 0.875923 18 1 0 3.719661 0.564808 1.506627 19 1 0 3.138798 -0.969950 0.784210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353872 0.000000 3 C 2.458173 1.461362 0.000000 4 C 2.848562 2.497039 1.459332 0.000000 5 C 2.429391 2.822769 2.503489 1.458954 0.000000 6 C 1.448272 2.437209 2.862103 2.456914 1.353784 7 H 1.090167 2.136725 3.458473 3.937750 3.391715 8 H 2.134392 1.089268 2.183344 3.470679 3.911974 9 H 3.432920 3.913264 3.476088 2.182221 1.090644 10 H 2.180830 3.397037 3.948780 3.456663 2.138095 11 O 4.779647 4.135530 2.970611 2.602372 3.612499 12 S 4.805262 3.879978 2.890329 3.233771 4.362185 13 O 6.002219 4.914639 3.924797 4.443712 5.694741 14 C 4.214460 3.760808 2.462067 1.370520 2.457002 15 H 4.860706 4.631842 3.451556 2.152277 2.710863 16 H 4.925354 4.220270 2.779823 2.171233 3.457619 17 C 3.695420 2.460050 1.371797 2.471952 3.770460 18 H 4.603798 3.444421 2.163383 2.797099 4.233224 19 H 4.051863 2.705886 2.149480 3.463924 4.645021 6 7 8 9 10 6 C 0.000000 7 H 2.179571 0.000000 8 H 3.437674 2.491466 0.000000 9 H 2.134791 4.304791 5.002405 0.000000 10 H 1.087682 2.463304 4.306701 2.495334 0.000000 11 O 4.560281 5.781116 4.780731 3.949968 5.465744 12 S 5.015928 5.700499 4.207972 4.966975 5.995680 13 O 6.349104 6.853000 5.011459 6.299676 7.360086 14 C 3.693213 5.303264 4.633175 2.660642 4.591096 15 H 4.052889 5.923537 5.575995 2.463556 4.775237 16 H 4.615335 6.008670 4.923113 3.719562 5.570538 17 C 4.228765 4.592808 2.663853 4.641521 5.314716 18 H 4.934467 5.555959 3.700576 4.940012 6.015956 19 H 4.875232 4.770787 2.452882 5.590547 5.935073 11 12 13 14 15 11 O 0.000000 12 S 1.453708 0.000000 13 O 2.597915 1.427890 0.000000 14 C 2.078393 3.102267 4.142706 0.000000 15 H 2.491023 3.796575 4.845168 1.083741 0.000000 16 H 2.208389 2.983047 3.683825 1.083875 1.811220 17 C 2.901656 2.349101 2.941515 2.882212 3.949528 18 H 2.879907 2.521861 2.806186 2.706383 3.734462 19 H 3.730509 2.810463 3.058781 3.962364 5.024450 16 17 18 19 16 H 0.000000 17 C 2.680906 0.000000 18 H 2.111318 1.085047 0.000000 19 H 3.709836 1.082591 1.792978 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 -2.718908 -1.139117 -0.451463 2 6 0 -1.565415 -1.555298 0.122311 3 6 0 -0.584370 -0.606864 0.645381 4 6 0 -0.885213 0.815102 0.514405 5 6 0 -2.131592 1.197600 -0.140410 6 6 0 -3.011487 0.272458 -0.590551 7 1 0 -3.458242 -1.847926 -0.824878 8 1 0 -1.336014 -2.614525 0.231473 9 1 0 -2.329485 2.265250 -0.242719 10 1 0 -3.949121 0.554052 -1.064470 11 8 0 1.456559 1.184449 -0.558918 12 16 0 1.984953 -0.169078 -0.603991 13 8 0 3.256121 -0.646884 -0.162740 14 6 0 0.043881 1.764821 0.850771 15 1 0 -0.065535 2.804533 0.565249 16 1 0 0.869616 1.590668 1.530931 17 6 0 0.631660 -1.045389 1.104504 18 1 0 1.247199 -0.470568 1.788624 19 1 0 0.889562 -2.096644 1.123236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131400 0.6906411 0.5918793 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 337.3248393573 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000208 -0.000027 -0.000097 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372662043657E-02 A.U. after 15 cycles NFock= 14 Conv=0.21D-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 -0.000336552 0.000245887 -0.000115382 2 6 0.000411144 -0.000096480 0.000150774 3 6 -0.000069984 -0.000104034 -0.000038133 4 6 -0.000053125 0.000108595 0.000017129 5 6 0.000401506 0.000204859 0.000109514 6 6 -0.000279570 -0.000318441 -0.000087018 7 1 -0.000002992 0.000000869 -0.000012866 8 1 0.000002403 -0.000004591 0.000012592 9 1 0.000004484 0.000006676 -0.000003259 10 1 -0.000009655 -0.000003065 0.000003794 11 8 0.000046250 0.000132895 0.000068972 12 16 -0.000018715 -0.000125047 -0.000070407 13 8 0.000032698 -0.000008453 -0.000020624 14 6 -0.000114524 -0.000042496 -0.000052421 15 1 -0.000016403 0.000005641 0.000014959 16 1 0.000016194 0.000027943 0.000002370 17 6 -0.000032628 -0.000030702 0.000000496 18 1 0.000012332 0.000003716 0.000010447 19 1 0.000007136 -0.000003771 0.000009063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411144 RMS 0.000125083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376951 RMS 0.000070863 Search for a saddle point. Step number 39 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 8 9 10 12 13 15 16 17 18 19 20 21 23 24 25 26 28 29 30 31 32 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06643 0.00325 0.00693 0.00875 0.01075 Eigenvalues --- 0.01708 0.02043 0.02213 0.02537 0.02605 Eigenvalues --- 0.02798 0.02943 0.03082 0.03518 0.04956 Eigenvalues --- 0.06241 0.07388 0.08547 0.09080 0.10115 Eigenvalues --- 0.10925 0.11041 0.11108 0.11195 0.12890 Eigenvalues --- 0.13649 0.15245 0.15648 0.15937 0.17116 Eigenvalues --- 0.23607 0.24701 0.25063 0.25730 0.26038 Eigenvalues --- 0.26387 0.26794 0.27461 0.28121 0.29925 Eigenvalues --- 0.33440 0.43262 0.45699 0.49935 0.52169 Eigenvalues --- 0.52814 0.54692 0.67619 0.68723 0.71569 Eigenvalues --- 1.16064 Eigenvectors required to have negative eigenvalues: R14 D19 D17 R13 D27 1 0.75461 -0.29237 -0.23767 -0.19542 0.18023 A20 R7 D30 R6 R9 1 0.16561 -0.15509 0.14095 0.11979 -0.11563 RFO step: Lambda0=3.028325173D-08 Lambda=-2.42811858D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00296054 RMS(Int)= 0.00000936 Iteration 2 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55845 0.00038 0.00000 0.00055 0.00055 2.55900 R2 2.73684 -0.00011 0.00000 -0.00040 -0.00040 2.73644 R3 2.06012 0.00001 0.00000 0.00000 0.00000 2.06011 R4 2.76157 -0.00010 0.00000 -0.00039 -0.00040 2.76118 R5 2.05842 0.00000 0.00000 -0.00002 -0.00002 2.05840 R6 2.75774 0.00010 0.00000 -0.00001 -0.00001 2.75773 R7 2.59232 0.00000 0.00000 0.00017 0.00017 2.59249 R8 2.75702 -0.00010 0.00000 -0.00036 -0.00036 2.75666 R9 2.58991 -0.00006 0.00000 0.00013 0.00013 2.59004 R10 2.55828 0.00038 0.00000 0.00057 0.00057 2.55885 R11 2.06102 0.00001 0.00000 -0.00001 -0.00001 2.06101 R12 2.05542 0.00001 0.00000 -0.00002 -0.00002 2.05540 R13 2.74711 0.00014 0.00000 0.00042 0.00042 2.74753 R14 3.92759 0.00005 0.00000 -0.00192 -0.00192 3.92568 R15 2.69832 0.00003 0.00000 -0.00002 -0.00002 2.69830 R16 2.04797 0.00000 0.00000 0.00010 0.00010 2.04808 R17 2.04823 0.00001 0.00000 0.00007 0.00007 2.04830 R18 2.05044 0.00002 0.00000 0.00007 0.00007 2.05052 R19 2.04580 0.00000 0.00000 0.00002 0.00002 2.04581 A1 2.10881 -0.00003 0.00000 -0.00002 -0.00002 2.10879 A2 2.12129 0.00002 0.00000 -0.00015 -0.00015 2.12114 A3 2.05308 0.00001 0.00000 0.00017 0.00017 2.05326 A4 2.12252 0.00000 0.00000 -0.00006 -0.00006 2.12245 A5 2.11861 0.00000 0.00000 -0.00010 -0.00010 2.11851 A6 2.04188 -0.00001 0.00000 0.00016 0.00016 2.04205 A7 2.05090 0.00002 0.00000 0.00012 0.00012 2.05102 A8 2.10299 -0.00004 0.00000 0.00009 0.00009 2.10308 A9 2.12265 0.00002 0.00000 -0.00024 -0.00023 2.12242 A10 2.06219 0.00003 0.00000 0.00002 0.00002 2.06221 A11 2.10998 0.00005 0.00000 0.00018 0.00018 2.11016 A12 2.10321 -0.00008 0.00000 -0.00017 -0.00017 2.10304 A13 2.12389 0.00000 0.00000 -0.00002 -0.00002 2.12387 A14 2.04177 0.00000 0.00000 0.00020 0.00020 2.04197 A15 2.11747 0.00000 0.00000 -0.00018 -0.00018 2.11729 A16 2.09766 -0.00003 0.00000 -0.00005 -0.00005 2.09761 A17 2.05819 0.00001 0.00000 0.00018 0.00018 2.05838 A18 2.12733 0.00002 0.00000 -0.00013 -0.00013 2.12720 A19 2.12714 0.00017 0.00000 0.00132 0.00132 2.12846 A20 2.24666 0.00001 0.00000 0.00021 0.00021 2.24687 A21 1.67178 0.00009 0.00000 0.00149 0.00149 1.67327 A22 2.13141 -0.00001 0.00000 -0.00035 -0.00035 2.13106 A23 2.16413 0.00001 0.00000 0.00044 0.00044 2.16457 A24 1.72928 -0.00006 0.00000 -0.00042 -0.00042 1.72887 A25 1.43330 0.00000 0.00000 -0.00046 -0.00046 1.43284 A26 1.97838 -0.00001 0.00000 -0.00020 -0.00020 1.97818 A27 2.14664 0.00000 0.00000 -0.00009 -0.00009 2.14656 A28 2.12632 0.00001 0.00000 0.00011 0.00011 2.12642 A29 1.94806 -0.00001 0.00000 -0.00019 -0.00019 1.94787 D1 0.02060 -0.00001 0.00000 -0.00055 -0.00055 0.02004 D2 -3.14147 -0.00001 0.00000 -0.00056 -0.00056 3.14116 D3 -3.12180 0.00000 0.00000 -0.00070 -0.00070 -3.12250 D4 -0.00068 -0.00001 0.00000 -0.00070 -0.00070 -0.00139 D5 -0.00484 0.00001 0.00000 0.00012 0.00012 -0.00472 D6 3.13485 0.00001 0.00000 0.00008 0.00008 3.13494 D7 3.13753 0.00000 0.00000 0.00026 0.00026 3.13779 D8 -0.00596 0.00000 0.00000 0.00022 0.00022 -0.00574 D9 -0.01150 0.00000 0.00000 0.00151 0.00151 -0.00999 D10 -3.03142 -0.00001 0.00000 0.00173 0.00173 -3.02970 D11 -3.13348 0.00001 0.00000 0.00152 0.00152 -3.13196 D12 0.12978 -0.00001 0.00000 0.00174 0.00174 0.13152 D13 -0.01212 0.00000 0.00000 -0.00201 -0.00201 -0.01413 D14 -3.02052 0.00000 0.00000 -0.00221 -0.00221 -3.02273 D15 3.00634 0.00001 0.00000 -0.00220 -0.00220 3.00414 D16 -0.00206 0.00001 0.00000 -0.00240 -0.00240 -0.00446 D17 -2.77234 0.00001 0.00000 0.00043 0.00043 -2.77192 D18 -0.03359 0.00000 0.00000 -0.00016 -0.00016 -0.03375 D19 0.49601 -0.00001 0.00000 0.00063 0.00063 0.49663 D20 -3.04843 -0.00001 0.00000 0.00004 0.00004 -3.04839 D21 0.02796 0.00000 0.00000 0.00168 0.00168 0.02964 D22 -3.12447 0.00000 0.00000 0.00143 0.00143 -3.12304 D23 3.03690 0.00001 0.00000 0.00190 0.00190 3.03880 D24 -0.11553 0.00001 0.00000 0.00166 0.00166 -0.11387 D25 1.07907 0.00007 0.00000 -0.00041 -0.00041 1.07866 D26 2.90350 0.00005 0.00000 0.00000 0.00000 2.90350 D27 -0.39374 0.00001 0.00000 -0.00087 -0.00087 -0.39460 D28 -1.92621 0.00005 0.00000 -0.00063 -0.00063 -1.92683 D29 -0.10178 0.00004 0.00000 -0.00021 -0.00021 -0.10200 D30 2.88417 -0.00001 0.00000 -0.00108 -0.00108 2.88309 D31 -0.01986 0.00000 0.00000 -0.00071 -0.00071 -0.02057 D32 3.12371 0.00000 0.00000 -0.00067 -0.00067 3.12305 D33 3.13304 0.00000 0.00000 -0.00045 -0.00045 3.13259 D34 -0.00658 0.00000 0.00000 -0.00041 -0.00041 -0.00699 D35 -1.81251 -0.00006 0.00000 -0.00913 -0.00913 -1.82164 D36 -0.99555 0.00004 0.00000 0.00857 0.00857 -0.98698 D37 3.12558 0.00004 0.00000 0.00864 0.00864 3.13422 D38 1.16160 0.00004 0.00000 0.00885 0.00885 1.17046 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.014912 0.001800 NO RMS Displacement 0.002962 0.001200 NO Predicted change in Energy=-1.198913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551617 0.381309 -0.201073 2 6 0 0.628023 -0.165849 0.176863 3 6 0 1.747440 0.660469 0.623037 4 6 0 1.554600 2.106944 0.635800 5 6 0 0.270329 2.634147 0.187816 6 6 0 -0.737855 1.817343 -0.199402 7 1 0 -1.391816 -0.237320 -0.517021 8 1 0 0.777910 -1.244741 0.179438 9 1 0 0.152951 3.718453 0.188247 10 1 0 -1.702338 2.206459 -0.517819 11 8 0 3.759886 2.387933 -0.718555 12 16 0 4.153959 1.005884 -0.938913 13 8 0 5.425360 0.393687 -0.720766 14 6 0 2.597474 2.953758 0.907528 15 1 0 2.540182 4.018595 0.713997 16 1 0 3.487436 2.663884 1.454163 17 6 0 2.972137 0.096164 0.875518 18 1 0 3.720239 0.565529 1.505957 19 1 0 3.139655 -0.969475 0.784033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354166 0.000000 3 C 2.458200 1.461153 0.000000 4 C 2.848565 2.496949 1.459328 0.000000 5 C 2.429426 2.822771 2.503333 1.458761 0.000000 6 C 1.448061 2.437261 2.862071 2.456985 1.354083 7 H 1.090165 2.136897 3.458422 3.937758 3.391879 8 H 2.134588 1.089257 2.183252 3.470634 3.911966 9 H 3.432859 3.913263 3.476018 2.182175 1.090642 10 H 2.180748 3.397206 3.948747 3.456643 2.138283 11 O 4.783658 4.139099 2.972195 2.603176 3.613743 12 S 4.803847 3.879451 2.889694 3.232448 4.359282 13 O 5.999541 4.912562 3.924803 4.445032 5.693815 14 C 4.214649 3.760925 2.462248 1.370590 2.456774 15 H 4.860702 4.631894 3.451626 2.152185 2.710313 16 H 4.925841 4.220797 2.780653 2.171580 3.457499 17 C 3.695564 2.460008 1.371886 2.471864 3.770153 18 H 4.603981 3.444300 2.163446 2.796985 4.233031 19 H 4.052227 2.706062 2.149629 3.463918 4.644847 6 7 8 9 10 6 C 0.000000 7 H 2.179492 0.000000 8 H 3.437647 2.491518 0.000000 9 H 2.134954 4.304864 5.002394 0.000000 10 H 1.087672 2.463429 4.306806 2.495346 0.000000 11 O 4.563416 5.785551 4.784861 3.950007 5.468923 12 S 5.013500 5.699049 4.208767 4.963526 5.992905 13 O 6.346954 6.849348 5.009352 6.299101 7.357405 14 C 3.693393 5.303466 4.633391 2.660417 4.591128 15 H 4.052818 5.923582 5.576205 2.462798 4.774954 16 H 4.615625 6.009131 4.923799 3.719335 5.570611 17 C 4.228705 4.592870 2.664054 4.641242 5.314645 18 H 4.934560 5.556088 3.700544 4.939923 6.016034 19 H 4.875303 4.771061 2.453395 5.590353 5.935173 11 12 13 14 15 11 O 0.000000 12 S 1.453929 0.000000 13 O 2.598235 1.427878 0.000000 14 C 2.077379 3.102612 4.147558 0.000000 15 H 2.489768 3.796421 4.850026 1.083796 0.000000 16 H 2.207053 2.986642 3.693191 1.083914 1.811181 17 C 2.900659 2.348713 2.941929 2.882228 3.949448 18 H 2.875966 2.521788 2.809851 2.705985 3.734086 19 H 3.730235 2.810587 3.057299 3.962445 5.024452 16 17 18 19 16 H 0.000000 17 C 2.682079 0.000000 18 H 2.111865 1.085087 0.000000 19 H 3.710974 1.082599 1.792900 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 -2.718459 -1.139945 -0.450869 2 6 0 -1.565399 -1.555322 0.125049 3 6 0 -0.584544 -0.606113 0.646482 4 6 0 -0.885428 0.815652 0.513475 5 6 0 -2.130515 1.197193 -0.143921 6 6 0 -3.010491 0.271215 -0.593084 7 1 0 -3.457420 -1.849462 -0.823670 8 1 0 -1.336689 -2.614396 0.237008 9 1 0 -2.327953 2.264652 -0.249025 10 1 0 -3.947551 0.552276 -1.068428 11 8 0 1.459953 1.186806 -0.553273 12 16 0 1.983670 -0.168583 -0.603789 13 8 0 3.254530 -0.652194 -0.168050 14 6 0 0.042671 1.766134 0.850719 15 1 0 -0.066894 2.805471 0.563687 16 1 0 0.866828 1.593688 1.533286 17 6 0 0.631810 -1.043674 1.105931 18 1 0 1.247144 -0.467800 1.789412 19 1 0 0.890066 -2.094822 1.126250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111046 0.6909309 0.5919697 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 337.3176763425 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000254 0.000052 0.000068 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372770873207E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 -0.000091377 0.000067464 -0.000030241 2 6 0.000112031 -0.000020662 0.000043782 3 6 0.000000174 -0.000028989 0.000000148 4 6 -0.000006190 0.000031937 0.000013124 5 6 0.000115248 0.000055645 0.000028758 6 6 -0.000069737 -0.000087964 -0.000031555 7 1 -0.000003353 0.000000062 0.000004839 8 1 0.000004001 -0.000000727 -0.000005245 9 1 -0.000001729 0.000001176 0.000006462 10 1 -0.000001140 -0.000000406 -0.000003038 11 8 -0.000041428 0.000047534 0.000000304 12 16 0.000023670 -0.000032703 0.000020547 13 8 0.000007741 -0.000005564 -0.000003789 14 6 -0.000019011 -0.000004459 -0.000037533 15 1 0.000000874 -0.000000730 0.000007225 16 1 -0.000007481 -0.000015751 -0.000001837 17 6 -0.000018171 -0.000008972 0.000000432 18 1 0.000002096 0.000003104 -0.000007888 19 1 -0.000006218 0.000000006 -0.000004495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115248 RMS 0.000035181 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 0.000098769 RMS 0.000020032 Search for a saddle point. Step number 40 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 8 9 10 12 13 15 16 17 18 19 20 21 23 24 25 26 28 29 30 31 32 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06369 0.00403 0.00655 0.00863 0.01009 Eigenvalues --- 0.01662 0.02030 0.02213 0.02485 0.02591 Eigenvalues --- 0.02797 0.02934 0.03092 0.03572 0.04978 Eigenvalues --- 0.06266 0.07328 0.08555 0.09102 0.10216 Eigenvalues --- 0.10926 0.11042 0.11123 0.11226 0.12895 Eigenvalues --- 0.13656 0.15251 0.15652 0.15941 0.17115 Eigenvalues --- 0.23619 0.24705 0.25131 0.25798 0.26074 Eigenvalues --- 0.26387 0.26943 0.27525 0.28121 0.30389 Eigenvalues --- 0.33792 0.43380 0.45824 0.50015 0.52244 Eigenvalues --- 0.52862 0.55144 0.67863 0.69711 0.71702 Eigenvalues --- 1.16461 Eigenvectors required to have negative eigenvalues: R14 D19 D17 R13 D27 1 -0.75331 0.29873 0.24082 0.18726 -0.18713 A20 R7 D30 R6 R9 1 -0.16469 0.15376 -0.14734 -0.12160 0.11987 RFO step: Lambda0=4.287983690D-09 Lambda=-2.22218139D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075651 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55900 0.00010 0.00000 0.00036 0.00036 2.55936 R2 2.73644 -0.00004 0.00000 -0.00022 -0.00022 2.73622 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R4 2.76118 -0.00003 0.00000 -0.00019 -0.00019 2.76099 R5 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05838 R6 2.75773 0.00002 0.00000 0.00018 0.00018 2.75791 R7 2.59249 -0.00002 0.00000 -0.00008 -0.00008 2.59241 R8 2.75666 -0.00003 0.00000 -0.00019 -0.00019 2.75647 R9 2.59004 -0.00004 0.00000 -0.00014 -0.00014 2.58990 R10 2.55885 0.00010 0.00000 0.00036 0.00036 2.55921 R11 2.06101 0.00000 0.00000 -0.00001 -0.00001 2.06100 R12 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05539 R13 2.74753 0.00004 0.00000 0.00009 0.00009 2.74762 R14 3.92568 -0.00002 0.00000 -0.00006 -0.00006 3.92562 R15 2.69830 0.00001 0.00000 0.00000 0.00000 2.69829 R16 2.04808 0.00000 0.00000 -0.00004 -0.00004 2.04804 R17 2.04830 0.00000 0.00000 0.00002 0.00002 2.04832 R18 2.05052 0.00000 0.00000 -0.00004 -0.00004 2.05047 R19 2.04581 0.00000 0.00000 -0.00004 -0.00004 2.04578 A1 2.10879 -0.00001 0.00000 -0.00001 -0.00001 2.10878 A2 2.12114 0.00001 0.00000 -0.00008 -0.00008 2.12106 A3 2.05326 0.00000 0.00000 0.00009 0.00009 2.05335 A4 2.12245 0.00000 0.00000 0.00001 0.00001 2.12246 A5 2.11851 0.00000 0.00000 -0.00008 -0.00008 2.11844 A6 2.04205 0.00000 0.00000 0.00007 0.00007 2.04212 A7 2.05102 0.00000 0.00000 -0.00003 -0.00003 2.05099 A8 2.10308 -0.00003 0.00000 -0.00002 -0.00002 2.10306 A9 2.12242 0.00002 0.00000 0.00005 0.00005 2.12246 A10 2.06221 0.00001 0.00000 0.00007 0.00007 2.06228 A11 2.11016 0.00003 0.00000 0.00001 0.00001 2.11017 A12 2.10304 -0.00004 0.00000 -0.00010 -0.00010 2.10294 A13 2.12387 0.00000 0.00000 -0.00003 -0.00003 2.12384 A14 2.04197 0.00000 0.00000 0.00011 0.00011 2.04208 A15 2.11729 0.00000 0.00000 -0.00008 -0.00008 2.11721 A16 2.09761 -0.00001 0.00000 -0.00002 -0.00002 2.09759 A17 2.05838 0.00000 0.00000 0.00009 0.00009 2.05847 A18 2.12720 0.00001 0.00000 -0.00008 -0.00008 2.12713 A19 2.12846 -0.00002 0.00000 -0.00015 -0.00015 2.12831 A20 2.24687 0.00001 0.00000 0.00005 0.00005 2.24692 A21 1.67327 0.00002 0.00000 -0.00020 -0.00020 1.67307 A22 2.13106 -0.00001 0.00000 0.00019 0.00019 2.13126 A23 2.16457 0.00000 0.00000 -0.00024 -0.00024 2.16434 A24 1.72887 0.00000 0.00000 0.00021 0.00021 1.72908 A25 1.43284 -0.00001 0.00000 0.00004 0.00004 1.43288 A26 1.97818 0.00001 0.00000 0.00003 0.00003 1.97822 A27 2.14656 0.00001 0.00000 0.00008 0.00008 2.14663 A28 2.12642 -0.00001 0.00000 0.00001 0.00001 2.12643 A29 1.94787 0.00001 0.00000 0.00017 0.00017 1.94803 D1 0.02004 0.00000 0.00000 0.00047 0.00047 0.02052 D2 3.14116 0.00001 0.00000 0.00069 0.00069 -3.14134 D3 -3.12250 0.00000 0.00000 0.00051 0.00051 -3.12200 D4 -0.00139 0.00000 0.00000 0.00072 0.00072 -0.00067 D5 -0.00472 0.00000 0.00000 -0.00002 -0.00002 -0.00474 D6 3.13494 0.00000 0.00000 -0.00007 -0.00007 3.13486 D7 3.13779 0.00000 0.00000 -0.00005 -0.00005 3.13774 D8 -0.00574 0.00000 0.00000 -0.00010 -0.00010 -0.00584 D9 -0.00999 0.00000 0.00000 -0.00085 -0.00085 -0.01084 D10 -3.02970 0.00000 0.00000 -0.00088 -0.00088 -3.03057 D11 -3.13196 0.00000 0.00000 -0.00105 -0.00105 -3.13302 D12 0.13152 0.00000 0.00000 -0.00108 -0.00108 0.13044 D13 -0.01413 0.00000 0.00000 0.00078 0.00078 -0.01335 D14 -3.02273 0.00000 0.00000 0.00100 0.00100 -3.02173 D15 3.00414 -0.00001 0.00000 0.00080 0.00080 3.00494 D16 -0.00446 0.00000 0.00000 0.00102 0.00102 -0.00344 D17 -2.77192 -0.00001 0.00000 -0.00084 -0.00084 -2.77275 D18 -0.03375 0.00000 0.00000 -0.00002 -0.00002 -0.03377 D19 0.49663 0.00000 0.00000 -0.00086 -0.00086 0.49577 D20 -3.04839 0.00000 0.00000 -0.00004 -0.00004 -3.04843 D21 0.02964 0.00000 0.00000 -0.00037 -0.00037 0.02927 D22 -3.12304 0.00000 0.00000 -0.00055 -0.00055 -3.12359 D23 3.03880 0.00000 0.00000 -0.00058 -0.00058 3.03822 D24 -0.11387 0.00000 0.00000 -0.00076 -0.00076 -0.11464 D25 1.07866 -0.00001 0.00000 -0.00014 -0.00014 1.07852 D26 2.90350 0.00000 0.00000 0.00003 0.00003 2.90353 D27 -0.39460 0.00000 0.00000 -0.00005 -0.00005 -0.39465 D28 -1.92683 -0.00001 0.00000 0.00007 0.00007 -1.92676 D29 -0.10200 0.00000 0.00000 0.00025 0.00025 -0.10175 D30 2.88309 0.00000 0.00000 0.00017 0.00017 2.88326 D31 -0.02057 0.00000 0.00000 -0.00002 -0.00002 -0.02059 D32 3.12305 0.00000 0.00000 0.00003 0.00003 3.12308 D33 3.13259 0.00001 0.00000 0.00016 0.00016 3.13275 D34 -0.00699 0.00000 0.00000 0.00022 0.00022 -0.00677 D35 -1.82164 -0.00001 0.00000 0.00170 0.00170 -1.81994 D36 -0.98698 -0.00002 0.00000 -0.00168 -0.00168 -0.98866 D37 3.13422 -0.00002 0.00000 -0.00188 -0.00188 3.13234 D38 1.17046 -0.00003 0.00000 -0.00190 -0.00190 1.16855 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002871 0.001800 NO RMS Displacement 0.000756 0.001200 YES Predicted change in Energy=-1.089655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551689 0.381470 -0.201198 2 6 0 0.628253 -0.165772 0.176350 3 6 0 1.747433 0.660408 0.623045 4 6 0 1.554604 2.106979 0.635818 5 6 0 0.270315 2.634240 0.188283 6 6 0 -0.738034 1.817372 -0.199037 7 1 0 -1.391861 -0.237207 -0.517100 8 1 0 0.778366 -1.244626 0.177924 9 1 0 0.152730 3.718516 0.189199 10 1 0 -1.702566 2.206599 -0.517158 11 8 0 3.758917 2.387354 -0.719703 12 16 0 4.154289 1.005399 -0.938638 13 8 0 5.426046 0.394392 -0.719246 14 6 0 2.597576 2.953763 0.906902 15 1 0 2.540367 4.018596 0.713435 16 1 0 3.487732 2.663695 1.453136 17 6 0 2.971937 0.096021 0.876040 18 1 0 3.720111 0.565579 1.506209 19 1 0 3.139426 -0.969606 0.784589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354355 0.000000 3 C 2.458280 1.461052 0.000000 4 C 2.848586 2.496925 1.459423 0.000000 5 C 2.429477 2.822823 2.503380 1.458660 0.000000 6 C 1.447945 2.437317 2.862155 2.457039 1.354274 7 H 1.090159 2.137016 3.458441 3.937777 3.391991 8 H 2.134706 1.089249 2.183204 3.470658 3.912011 9 H 3.432855 3.913308 3.476108 2.182149 1.090634 10 H 2.180698 3.397325 3.948831 3.456650 2.138407 11 O 4.782650 4.137924 2.971764 2.602892 3.613272 12 S 4.804095 3.879145 2.889780 3.232762 4.359854 13 O 6.000155 4.912707 3.924883 4.444909 5.694040 14 C 4.214551 3.760776 2.462274 1.370518 2.456553 15 H 4.860663 4.631801 3.451716 2.152216 2.710233 16 H 4.925676 4.220507 2.780440 2.171388 3.457237 17 C 3.695655 2.459869 1.371842 2.471941 3.770189 18 H 4.604064 3.444268 2.163430 2.796948 4.232892 19 H 4.052346 2.705937 2.149578 3.463981 4.644899 6 7 8 9 10 6 C 0.000000 7 H 2.179438 0.000000 8 H 3.437645 2.491554 0.000000 9 H 2.135073 4.304924 5.002433 0.000000 10 H 1.087667 2.463479 4.306869 2.495387 0.000000 11 O 4.562734 5.784452 4.783377 3.950023 5.468226 12 S 5.014093 5.699258 4.207871 4.964423 5.993603 13 O 6.347549 6.850084 5.009214 6.299440 7.358128 14 C 3.693343 5.303365 4.633293 2.660305 4.591016 15 H 4.052889 5.923555 5.576104 2.462861 4.774953 16 H 4.615521 6.008951 4.923596 3.719197 5.570474 17 C 4.228797 4.592888 2.663917 4.641353 5.314746 18 H 4.934562 5.556123 3.700682 4.939812 6.016011 19 H 4.875394 4.771097 2.453219 5.590468 5.935293 11 12 13 14 15 11 O 0.000000 12 S 1.453978 0.000000 13 O 2.598310 1.427876 0.000000 14 C 2.077348 3.102498 4.146683 0.000000 15 H 2.489920 3.796505 4.849183 1.083777 0.000000 16 H 2.207065 2.985771 3.691347 1.083922 1.811192 17 C 2.901024 2.349039 2.942213 2.882323 3.949594 18 H 2.876640 2.521752 2.809301 2.706044 3.734115 19 H 3.730394 2.810712 3.057882 3.962497 5.024549 16 17 18 19 16 H 0.000000 17 C 2.681797 0.000000 18 H 2.111613 1.085063 0.000000 19 H 3.710680 1.082578 1.792965 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 -2.718508 -1.139849 -0.451059 2 6 0 -1.565000 -1.555347 0.124318 3 6 0 -0.584456 -0.606295 0.646340 4 6 0 -0.885453 0.815573 0.513658 5 6 0 -2.130719 1.197248 -0.143096 6 6 0 -3.010820 0.271215 -0.592475 7 1 0 -3.457434 -1.849385 -0.823876 8 1 0 -1.335844 -2.614443 0.235076 9 1 0 -2.328515 2.264702 -0.247507 10 1 0 -3.948047 0.552433 -1.067389 11 8 0 1.459040 1.186335 -0.554486 12 16 0 1.983925 -0.168699 -0.603763 13 8 0 3.254953 -0.651006 -0.167075 14 6 0 0.042802 1.765984 0.850381 15 1 0 -0.066794 2.805381 0.563647 16 1 0 0.867303 1.593253 1.532473 17 6 0 0.631720 -1.043925 1.106063 18 1 0 1.247177 -0.467968 1.789325 19 1 0 0.890018 -2.095045 1.126168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114814 0.6908807 0.5919568 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 337.3187850964 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000012 -0.000039 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372772440602E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-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 0.000091054 -0.000054408 0.000024659 2 6 -0.000102150 0.000032181 -0.000028254 3 6 -0.000001001 0.000044717 0.000004414 4 6 -0.000025049 -0.000048592 -0.000009793 5 6 -0.000097740 -0.000063236 -0.000034081 6 6 0.000069667 0.000077016 0.000033844 7 1 0.000004296 -0.000001273 -0.000005226 8 1 -0.000008007 0.000000173 0.000012626 9 1 -0.000000162 -0.000001450 -0.000004229 10 1 0.000002416 0.000001383 0.000000554 11 8 0.000004916 -0.000007292 -0.000003174 12 16 -0.000007793 0.000013056 0.000011274 13 8 0.000002488 0.000002072 -0.000003198 14 6 0.000048464 0.000008679 0.000008931 15 1 -0.000003632 0.000002034 0.000001195 16 1 0.000002828 0.000002840 0.000002926 17 6 0.000024062 0.000004779 -0.000035176 18 1 -0.000002520 -0.000005770 0.000016855 19 1 -0.000002137 -0.000006908 0.000005852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102150 RMS 0.000032831 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 0.000103362 RMS 0.000018301 Search for a saddle point. Step number 41 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 8 9 10 12 13 15 16 17 18 19 20 21 23 24 25 26 28 29 30 31 32 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06189 0.00248 0.00729 0.00865 0.01035 Eigenvalues --- 0.01723 0.02051 0.02206 0.02497 0.02586 Eigenvalues --- 0.02804 0.02931 0.03097 0.03605 0.04990 Eigenvalues --- 0.06285 0.07303 0.08584 0.09140 0.10304 Eigenvalues --- 0.10926 0.11042 0.11138 0.11237 0.12920 Eigenvalues --- 0.13666 0.15257 0.15657 0.15947 0.17118 Eigenvalues --- 0.23630 0.24709 0.25170 0.25855 0.26106 Eigenvalues --- 0.26388 0.27092 0.27616 0.28122 0.31006 Eigenvalues --- 0.34064 0.43498 0.45908 0.50063 0.52300 Eigenvalues --- 0.52900 0.55666 0.67997 0.70462 0.71898 Eigenvalues --- 1.16846 Eigenvectors required to have negative eigenvalues: R14 D19 D17 D27 R13 1 -0.75756 0.29592 0.23497 -0.18921 0.18662 A20 R7 D30 R9 R6 1 -0.16203 0.15056 -0.14505 0.11671 -0.11651 RFO step: Lambda0=1.718418789D-09 Lambda=-1.13158380D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041215 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55936 -0.00010 0.00000 -0.00021 -0.00021 2.55915 R2 2.73622 0.00002 0.00000 0.00012 0.00012 2.73634 R3 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R4 2.76099 0.00002 0.00000 0.00011 0.00011 2.76110 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75791 -0.00003 0.00000 -0.00007 -0.00007 2.75784 R7 2.59241 0.00002 0.00000 0.00001 0.00001 2.59241 R8 2.75647 0.00002 0.00000 0.00011 0.00011 2.75658 R9 2.58990 0.00005 0.00000 0.00003 0.00003 2.58994 R10 2.55921 -0.00010 0.00000 -0.00021 -0.00021 2.55899 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74762 -0.00002 0.00000 -0.00007 -0.00007 2.74754 R14 3.92562 -0.00001 0.00000 0.00034 0.00034 3.92596 R15 2.69829 0.00000 0.00000 0.00000 0.00000 2.69829 R16 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R17 2.04832 0.00000 0.00000 -0.00001 -0.00001 2.04830 R18 2.05047 0.00001 0.00000 0.00003 0.00003 2.05050 R19 2.04578 0.00001 0.00000 0.00003 0.00003 2.04580 A1 2.10878 0.00001 0.00000 0.00001 0.00001 2.10879 A2 2.12106 -0.00001 0.00000 0.00004 0.00004 2.12109 A3 2.05335 0.00000 0.00000 -0.00004 -0.00004 2.05330 A4 2.12246 0.00000 0.00000 0.00002 0.00002 2.12248 A5 2.11844 -0.00001 0.00000 0.00002 0.00002 2.11846 A6 2.04212 0.00000 0.00000 -0.00004 -0.00004 2.04207 A7 2.05099 -0.00001 0.00000 -0.00002 -0.00002 2.05097 A8 2.10306 0.00000 0.00000 -0.00001 -0.00001 2.10304 A9 2.12246 0.00001 0.00000 0.00004 0.00004 2.12251 A10 2.06228 -0.00001 0.00000 -0.00003 -0.00003 2.06225 A11 2.11017 0.00000 0.00000 -0.00003 -0.00003 2.11014 A12 2.10294 0.00001 0.00000 0.00006 0.00006 2.10300 A13 2.12384 0.00001 0.00000 0.00003 0.00003 2.12386 A14 2.04208 0.00000 0.00000 -0.00006 -0.00006 2.04202 A15 2.11721 0.00000 0.00000 0.00004 0.00004 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05847 0.00000 0.00000 -0.00004 -0.00004 2.05842 A18 2.12713 0.00000 0.00000 0.00004 0.00004 2.12717 A19 2.12831 -0.00001 0.00000 -0.00004 -0.00004 2.12827 A20 2.24692 0.00000 0.00000 -0.00002 -0.00002 2.24690 A21 1.67307 0.00001 0.00000 -0.00004 -0.00004 1.67303 A22 2.13126 -0.00001 0.00000 -0.00004 -0.00004 2.13122 A23 2.16434 0.00001 0.00000 0.00006 0.00006 2.16439 A24 1.72908 0.00000 0.00000 0.00001 0.00001 1.72909 A25 1.43288 0.00000 0.00000 -0.00001 -0.00001 1.43287 A26 1.97822 0.00000 0.00000 -0.00001 -0.00001 1.97821 A27 2.14663 0.00000 0.00000 -0.00001 -0.00001 2.14662 A28 2.12643 0.00000 0.00000 -0.00004 -0.00004 2.12639 A29 1.94803 0.00000 0.00000 -0.00007 -0.00007 1.94796 D1 0.02052 -0.00001 0.00000 -0.00035 -0.00035 0.02017 D2 -3.14134 -0.00001 0.00000 -0.00049 -0.00049 3.14135 D3 -3.12200 0.00000 0.00000 -0.00031 -0.00031 -3.12231 D4 -0.00067 -0.00001 0.00000 -0.00046 -0.00046 -0.00112 D5 -0.00474 0.00000 0.00000 -0.00007 -0.00007 -0.00481 D6 3.13486 0.00000 0.00000 -0.00005 -0.00005 3.13482 D7 3.13774 0.00000 0.00000 -0.00010 -0.00010 3.13764 D8 -0.00584 0.00000 0.00000 -0.00008 -0.00008 -0.00593 D9 -0.01084 0.00001 0.00000 0.00068 0.00068 -0.01016 D10 -3.03057 0.00000 0.00000 0.00060 0.00060 -3.02997 D11 -3.13302 0.00001 0.00000 0.00082 0.00082 -3.13220 D12 0.13044 0.00001 0.00000 0.00074 0.00074 0.13117 D13 -0.01335 0.00000 0.00000 -0.00060 -0.00060 -0.01395 D14 -3.02173 -0.00001 0.00000 -0.00060 -0.00060 -3.02233 D15 3.00494 0.00000 0.00000 -0.00052 -0.00052 3.00441 D16 -0.00344 -0.00001 0.00000 -0.00052 -0.00052 -0.00396 D17 -2.77275 0.00002 0.00000 0.00052 0.00052 -2.77223 D18 -0.03377 0.00000 0.00000 0.00013 0.00013 -0.03364 D19 0.49577 0.00001 0.00000 0.00044 0.00044 0.49622 D20 -3.04843 -0.00001 0.00000 0.00005 0.00005 -3.04838 D21 0.02927 0.00000 0.00000 0.00022 0.00022 0.02949 D22 -3.12359 0.00000 0.00000 0.00034 0.00034 -3.12325 D23 3.03822 0.00000 0.00000 0.00021 0.00021 3.03843 D24 -0.11464 0.00000 0.00000 0.00033 0.00033 -0.11431 D25 1.07852 0.00000 0.00000 0.00026 0.00026 1.07878 D26 2.90353 0.00000 0.00000 0.00023 0.00023 2.90377 D27 -0.39465 0.00000 0.00000 0.00029 0.00029 -0.39435 D28 -1.92676 0.00000 0.00000 0.00027 0.00027 -1.92649 D29 -0.10175 0.00000 0.00000 0.00024 0.00024 -0.10151 D30 2.88326 0.00000 0.00000 0.00030 0.00030 2.88356 D31 -0.02059 0.00000 0.00000 0.00013 0.00013 -0.02046 D32 3.12308 0.00000 0.00000 0.00010 0.00010 3.12318 D33 3.13275 0.00000 0.00000 0.00001 0.00001 3.13275 D34 -0.00677 0.00000 0.00000 -0.00002 -0.00002 -0.00679 D35 -1.81994 -0.00001 0.00000 -0.00013 -0.00013 -1.82008 D36 -0.98866 -0.00001 0.00000 0.00004 0.00004 -0.98862 D37 3.13234 0.00000 0.00000 0.00009 0.00009 3.13243 D38 1.16855 0.00000 0.00000 0.00010 0.00010 1.16865 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002159 0.001800 NO RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-5.571991D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551695 0.381412 -0.201079 2 6 0 0.628033 -0.165813 0.176764 3 6 0 1.747429 0.660400 0.623055 4 6 0 1.554594 2.106933 0.635860 5 6 0 0.270341 2.634193 0.188028 6 6 0 -0.737911 1.817397 -0.199302 7 1 0 -1.391914 -0.237228 -0.516943 8 1 0 0.777913 -1.244705 0.179067 9 1 0 0.152898 3.718490 0.188678 10 1 0 -1.702357 2.206596 -0.517727 11 8 0 3.759045 2.387625 -0.719599 12 16 0 4.154355 1.005740 -0.938824 13 8 0 5.426124 0.394688 -0.719632 14 6 0 2.597536 2.953688 0.907238 15 1 0 2.540277 4.018564 0.714002 16 1 0 3.487693 2.663553 1.453423 17 6 0 2.971990 0.095973 0.875703 18 1 0 3.720209 0.565337 1.505987 19 1 0 3.139392 -0.969673 0.784154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354245 0.000000 3 C 2.458252 1.461113 0.000000 4 C 2.848568 2.496930 1.459387 0.000000 5 C 2.429438 2.822783 2.503378 1.458719 0.000000 6 C 1.448010 2.437284 2.862138 2.457011 1.354161 7 H 1.090162 2.136941 3.458440 3.937760 3.391922 8 H 2.134625 1.089255 2.183234 3.470644 3.911976 9 H 3.432849 3.913273 3.476080 2.182164 1.090639 10 H 2.180731 3.397258 3.948814 3.456649 2.138333 11 O 4.782910 4.138447 2.971973 2.603010 3.613259 12 S 4.804264 3.879692 2.889985 3.232803 4.359727 13 O 6.000283 4.913182 3.925074 4.444985 5.693973 14 C 4.214573 3.760827 2.462237 1.370536 2.456660 15 H 4.860714 4.631880 3.451688 2.152211 2.710303 16 H 4.925667 4.220524 2.780405 2.171430 3.457375 17 C 3.695577 2.459915 1.371845 2.471942 3.770194 18 H 4.604027 3.444265 2.163438 2.797057 4.233057 19 H 4.052189 2.705926 2.149570 3.463970 4.644854 6 7 8 9 10 6 C 0.000000 7 H 2.179473 0.000000 8 H 3.437638 2.491503 0.000000 9 H 2.135000 4.304887 5.002403 0.000000 10 H 1.087670 2.463464 4.306825 2.495356 0.000000 11 O 4.562728 5.784747 4.784200 3.949743 5.468129 12 S 5.013975 5.699478 4.208864 4.964064 5.993367 13 O 6.347455 6.850258 5.010103 6.299175 7.357922 14 C 3.693345 5.303390 4.633332 2.660359 4.591051 15 H 4.052873 5.923607 5.576207 2.462842 4.774969 16 H 4.615540 6.008946 4.923553 3.719318 5.570535 17 C 4.228748 4.592836 2.663962 4.641327 5.314687 18 H 4.934623 5.556092 3.700550 4.939978 6.016093 19 H 4.875288 4.770960 2.453234 5.590404 5.935159 11 12 13 14 15 11 O 0.000000 12 S 1.453938 0.000000 13 O 2.598259 1.427875 0.000000 14 C 2.077530 3.102601 4.146818 0.000000 15 H 2.490095 3.796603 4.849320 1.083781 0.000000 16 H 2.207214 2.985905 3.691536 1.083916 1.811186 17 C 2.901054 2.349079 2.942295 2.882316 3.949588 18 H 2.876712 2.521812 2.809385 2.706125 3.734201 19 H 3.730509 2.810883 3.058104 3.962514 5.024577 16 17 18 19 16 H 0.000000 17 C 2.681824 0.000000 18 H 2.111715 1.085077 0.000000 19 H 3.710737 1.082592 1.792944 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 -2.718648 -1.139660 -0.451104 2 6 0 -1.565468 -1.555303 0.124564 3 6 0 -0.584581 -0.606371 0.646330 4 6 0 -0.885428 0.815504 0.513769 5 6 0 -2.130543 1.197339 -0.143310 6 6 0 -3.010628 0.271510 -0.592804 7 1 0 -3.457685 -1.849055 -0.823982 8 1 0 -1.336759 -2.614436 0.235949 9 1 0 -2.328043 2.264835 -0.247900 10 1 0 -3.947671 0.552821 -1.068031 11 8 0 1.459263 1.186423 -0.554175 12 16 0 1.983980 -0.168621 -0.603822 13 8 0 3.254977 -0.651153 -0.167296 14 6 0 0.042843 1.765781 0.850896 15 1 0 -0.066713 2.805264 0.564449 16 1 0 0.867303 1.592844 1.532975 17 6 0 0.631632 -1.044223 1.105753 18 1 0 1.247158 -0.468560 1.789223 19 1 0 0.889746 -2.095406 1.125689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113779 0.6908492 0.5919403 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 337.3159669183 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000062 0.000010 0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777892284E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 -0.000011486 0.000008063 -0.000003973 2 6 0.000013478 -0.000003254 0.000006908 3 6 -0.000004458 0.000000502 0.000002577 4 6 -0.000002444 -0.000000524 -0.000005054 5 6 0.000014415 0.000006123 0.000004499 6 6 -0.000008387 -0.000010970 -0.000004540 7 1 -0.000000293 0.000000319 -0.000000266 8 1 0.000000525 -0.000000118 0.000000258 9 1 0.000000038 0.000000229 0.000000819 10 1 -0.000000418 -0.000000223 0.000000191 11 8 -0.000000630 0.000006754 -0.000001277 12 16 -0.000001374 -0.000002395 0.000009446 13 8 0.000000732 -0.000000518 -0.000003001 14 6 0.000000524 0.000000815 -0.000001132 15 1 -0.000000553 -0.000000451 -0.000001072 16 1 -0.000000471 -0.000000829 0.000000991 17 6 0.000001965 -0.000003077 -0.000002702 18 1 -0.000000258 -0.000000521 -0.000002052 19 1 -0.000000905 0.000000073 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014415 RMS 0.000004542 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 0.000013735 RMS 0.000003260 Search for a saddle point. Step number 42 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 8 9 10 12 13 15 16 17 18 19 20 21 23 24 25 26 28 29 30 31 32 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05894 0.00114 0.00673 0.00854 0.01029 Eigenvalues --- 0.01736 0.02049 0.02208 0.02521 0.02612 Eigenvalues --- 0.02804 0.02938 0.03109 0.03619 0.05006 Eigenvalues --- 0.06286 0.07272 0.08567 0.09139 0.10378 Eigenvalues --- 0.10927 0.11043 0.11143 0.11226 0.12939 Eigenvalues --- 0.13679 0.15263 0.15667 0.15956 0.17126 Eigenvalues --- 0.23632 0.24710 0.25190 0.25884 0.26128 Eigenvalues --- 0.26389 0.27181 0.27664 0.28123 0.31407 Eigenvalues --- 0.34476 0.43566 0.46049 0.50094 0.52339 Eigenvalues --- 0.52927 0.56151 0.68098 0.71021 0.72113 Eigenvalues --- 1.17188 Eigenvectors required to have negative eigenvalues: R14 D19 D17 D27 R13 1 -0.75188 0.30388 0.24368 -0.18826 0.18233 A20 R7 D30 R9 R6 1 -0.16376 0.14905 -0.13956 0.11790 -0.11622 RFO step: Lambda0=5.030927723D-10 Lambda=-1.85228688D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076515 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55915 0.00001 0.00000 0.00013 0.00013 2.55928 R2 2.73634 0.00000 0.00000 -0.00007 -0.00007 2.73628 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R4 2.76110 0.00000 0.00000 -0.00006 -0.00006 2.76104 R5 2.05839 0.00000 0.00000 -0.00001 -0.00001 2.05839 R6 2.75784 0.00000 0.00000 0.00004 0.00004 2.75788 R7 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59240 R8 2.75658 0.00000 0.00000 -0.00005 -0.00005 2.75653 R9 2.58994 0.00000 0.00000 -0.00004 -0.00004 2.58990 R10 2.55899 0.00001 0.00000 0.00013 0.00013 2.55913 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 2.74754 0.00000 0.00000 0.00001 0.00001 2.74756 R14 3.92596 -0.00001 0.00000 -0.00004 -0.00004 3.92593 R15 2.69829 0.00000 0.00000 -0.00002 -0.00002 2.69827 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.05050 0.00000 0.00000 -0.00003 -0.00003 2.05047 R19 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04580 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12110 A3 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 A4 2.12248 0.00000 0.00000 -0.00002 -0.00002 2.12247 A5 2.11846 0.00000 0.00000 0.00002 0.00002 2.11848 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00004 0.00004 2.05102 A8 2.10304 -0.00001 0.00000 -0.00001 -0.00001 2.10304 A9 2.12251 0.00001 0.00000 -0.00006 -0.00006 2.12245 A10 2.06225 0.00000 0.00000 -0.00002 -0.00002 2.06223 A11 2.11014 0.00001 0.00000 0.00008 0.00008 2.11022 A12 2.10300 -0.00001 0.00000 -0.00007 -0.00007 2.10293 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A14 2.04202 0.00000 0.00000 0.00002 0.00002 2.04203 A15 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11724 A16 2.09759 0.00000 0.00000 0.00001 0.00001 2.09760 A17 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 A18 2.12717 0.00000 0.00000 -0.00002 -0.00002 2.12715 A19 2.12827 -0.00001 0.00000 0.00007 0.00007 2.12834 A20 2.24690 0.00000 0.00000 0.00010 0.00010 2.24700 A21 1.67303 0.00000 0.00000 0.00006 0.00006 1.67309 A22 2.13122 0.00000 0.00000 -0.00003 -0.00003 2.13118 A23 2.16439 0.00000 0.00000 -0.00002 -0.00002 2.16437 A24 1.72909 0.00000 0.00000 -0.00024 -0.00024 1.72885 A25 1.43287 0.00000 0.00000 0.00006 0.00006 1.43293 A26 1.97821 0.00000 0.00000 0.00007 0.00007 1.97828 A27 2.14662 0.00000 0.00000 0.00003 0.00003 2.14665 A28 2.12639 0.00000 0.00000 -0.00002 -0.00002 2.12638 A29 1.94796 0.00000 0.00000 0.00002 0.00002 1.94798 D1 0.02017 0.00000 0.00000 -0.00024 -0.00024 0.01993 D2 3.14135 0.00000 0.00000 -0.00034 -0.00034 3.14101 D3 -3.12231 0.00000 0.00000 -0.00020 -0.00020 -3.12251 D4 -0.00112 0.00000 0.00000 -0.00031 -0.00031 -0.00143 D5 -0.00481 0.00000 0.00000 -0.00026 -0.00026 -0.00507 D6 3.13482 0.00000 0.00000 -0.00017 -0.00017 3.13465 D7 3.13764 0.00000 0.00000 -0.00030 -0.00030 3.13733 D8 -0.00593 0.00000 0.00000 -0.00020 -0.00020 -0.00613 D9 -0.01016 0.00000 0.00000 0.00079 0.00079 -0.00937 D10 -3.02997 0.00000 0.00000 0.00099 0.00099 -3.02899 D11 -3.13220 0.00000 0.00000 0.00089 0.00089 -3.13131 D12 0.13117 0.00000 0.00000 0.00109 0.00109 0.13226 D13 -0.01395 0.00000 0.00000 -0.00085 -0.00085 -0.01480 D14 -3.02233 0.00000 0.00000 -0.00077 -0.00077 -3.02310 D15 3.00441 0.00000 0.00000 -0.00104 -0.00104 3.00337 D16 -0.00396 0.00000 0.00000 -0.00097 -0.00097 -0.00493 D17 -2.77223 0.00000 0.00000 0.00009 0.00009 -2.77214 D18 -0.03364 0.00000 0.00000 0.00020 0.00020 -0.03344 D19 0.49622 0.00000 0.00000 0.00028 0.00028 0.49650 D20 -3.04838 0.00000 0.00000 0.00040 0.00040 -3.04798 D21 0.02949 0.00000 0.00000 0.00039 0.00039 0.02988 D22 -3.12325 0.00000 0.00000 0.00046 0.00046 -3.12279 D23 3.03843 0.00000 0.00000 0.00033 0.00033 3.03876 D24 -0.11431 0.00000 0.00000 0.00040 0.00040 -0.11391 D25 1.07878 0.00000 0.00000 0.00036 0.00036 1.07914 D26 2.90377 0.00000 0.00000 0.00010 0.00010 2.90386 D27 -0.39435 0.00000 0.00000 0.00025 0.00025 -0.39410 D28 -1.92649 0.00000 0.00000 0.00043 0.00043 -1.92606 D29 -0.10151 0.00000 0.00000 0.00017 0.00017 -0.10134 D30 2.88356 0.00000 0.00000 0.00032 0.00032 2.88388 D31 -0.02046 0.00000 0.00000 0.00018 0.00018 -0.02028 D32 3.12318 0.00000 0.00000 0.00008 0.00008 3.12326 D33 3.13275 0.00000 0.00000 0.00011 0.00011 3.13286 D34 -0.00679 0.00000 0.00000 0.00001 0.00001 -0.00678 D35 -1.82008 -0.00001 0.00000 -0.00119 -0.00119 -1.82127 D36 -0.98862 0.00000 0.00000 0.00111 0.00111 -0.98751 D37 3.13243 0.00000 0.00000 0.00118 0.00118 3.13361 D38 1.16865 0.00000 0.00000 0.00108 0.00108 1.16974 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002954 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-9.009843D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551695 0.381336 -0.200947 2 6 0 0.627909 -0.165937 0.177458 3 6 0 1.747404 0.660317 0.623315 4 6 0 1.554603 2.106877 0.636062 5 6 0 0.270619 2.634155 0.187571 6 6 0 -0.737640 1.817322 -0.199909 7 1 0 -1.391958 -0.237310 -0.516671 8 1 0 0.777514 -1.244861 0.180630 9 1 0 0.153323 3.718467 0.187761 10 1 0 -1.701882 2.206563 -0.518897 11 8 0 3.759400 2.388265 -0.718752 12 16 0 4.153894 1.006319 -0.939101 13 8 0 5.425418 0.394364 -0.721071 14 6 0 2.597366 2.953664 0.907917 15 1 0 2.540084 4.018547 0.714728 16 1 0 3.487377 2.663489 1.454316 17 6 0 2.972107 0.095964 0.875418 18 1 0 3.720540 0.565275 1.505463 19 1 0 3.139574 -0.969642 0.783558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354313 0.000000 3 C 2.458270 1.461079 0.000000 4 C 2.848608 2.496950 1.459407 0.000000 5 C 2.429473 2.822813 2.503358 1.458692 0.000000 6 C 1.447975 2.437303 2.862132 2.457045 1.354231 7 H 1.090159 2.137001 3.458453 3.937795 3.391966 8 H 2.134693 1.089252 2.183200 3.470653 3.912001 9 H 3.432868 3.913302 3.476072 2.182151 1.090638 10 H 2.180705 3.397292 3.948809 3.456669 2.138385 11 O 4.783453 4.139248 2.972386 2.603042 3.612959 12 S 4.803961 3.879878 2.889992 3.232441 4.358791 13 O 5.999715 4.912981 3.925035 4.444966 5.693351 14 C 4.214622 3.760883 2.462290 1.370514 2.456570 15 H 4.860747 4.631952 3.451725 2.152172 2.710149 16 H 4.925670 4.220495 2.780426 2.171399 3.457317 17 C 3.695562 2.459879 1.371841 2.471918 3.770090 18 H 4.604092 3.444217 2.163443 2.797084 4.233091 19 H 4.052143 2.705875 2.149554 3.463936 4.644723 6 7 8 9 10 6 C 0.000000 7 H 2.179446 0.000000 8 H 3.437655 2.491585 0.000000 9 H 2.135053 4.304915 5.002428 0.000000 10 H 1.087669 2.463448 4.306863 2.495396 0.000000 11 O 4.562734 5.785411 4.785409 3.949049 5.467957 12 S 5.013107 5.699257 4.209697 4.962875 5.992267 13 O 6.346630 6.849629 5.010303 6.298462 7.356857 14 C 3.693348 5.303440 4.633403 2.660243 4.591023 15 H 4.052830 5.923650 5.576324 2.462594 4.774871 16 H 4.615543 6.008939 4.923499 3.719282 5.570526 17 C 4.228667 4.592826 2.663979 4.641221 5.314594 18 H 4.934702 5.556150 3.700430 4.940040 6.016188 19 H 4.875158 4.770922 2.453283 5.590262 5.935012 11 12 13 14 15 11 O 0.000000 12 S 1.453945 0.000000 13 O 2.598319 1.427865 0.000000 14 C 2.077510 3.102645 4.147469 0.000000 15 H 2.489863 3.796453 4.849884 1.083780 0.000000 16 H 2.207254 2.986453 3.692864 1.083916 1.811226 17 C 2.901008 2.349009 2.942202 2.882348 3.949572 18 H 2.876097 2.521549 2.809498 2.706101 3.734144 19 H 3.730503 2.810839 3.057696 3.962547 5.024555 16 17 18 19 16 H 0.000000 17 C 2.681941 0.000000 18 H 2.111749 1.085063 0.000000 19 H 3.710865 1.082589 1.792941 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 -2.718649 -1.139554 -0.451106 2 6 0 -1.565769 -1.555300 0.125251 3 6 0 -0.584684 -0.606420 0.646644 4 6 0 -0.885328 0.815502 0.513909 5 6 0 -2.129978 1.197421 -0.143940 6 6 0 -3.010096 0.271610 -0.593615 7 1 0 -3.457783 -1.848895 -0.823885 8 1 0 -1.337574 -2.614444 0.237549 9 1 0 -2.327147 2.264926 -0.249052 10 1 0 -3.946782 0.553007 -1.069491 11 8 0 1.459713 1.186880 -0.553185 12 16 0 1.983650 -0.168433 -0.603909 13 8 0 3.254539 -0.652072 -0.168326 14 6 0 0.042761 1.765754 0.851521 15 1 0 -0.066686 2.805240 0.565042 16 1 0 0.866961 1.592736 1.533893 17 6 0 0.631647 -1.044324 1.105695 18 1 0 1.247410 -0.468736 1.788993 19 1 0 0.889754 -2.095510 1.125421 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108345 0.6909436 0.5920057 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 337.3167465608 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000007 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372773914683E-02 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 0.000054284 -0.000030198 0.000017910 2 6 -0.000062940 0.000022604 -0.000012539 3 6 0.000003800 0.000023424 -0.000006023 4 6 -0.000018593 -0.000025233 -0.000004302 5 6 -0.000057219 -0.000038206 -0.000019779 6 6 0.000043701 0.000044512 0.000017794 7 1 0.000001695 -0.000002396 0.000003006 8 1 -0.000000263 0.000000971 -0.000011450 9 1 -0.000003668 -0.000001684 0.000002300 10 1 0.000002209 0.000002010 0.000000464 11 8 -0.000007215 -0.000005248 -0.000006670 12 16 0.000005895 0.000007157 0.000004079 13 8 0.000003591 0.000000401 -0.000001551 14 6 0.000027396 0.000007004 -0.000005556 15 1 0.000004069 0.000002433 0.000002681 16 1 -0.000000238 0.000001201 0.000005100 17 6 0.000002481 -0.000005384 0.000001990 18 1 0.000003010 0.000001734 0.000006753 19 1 -0.000001995 -0.000005101 0.000005793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062940 RMS 0.000019291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064930 RMS 0.000011965 Search for a saddle point. Step number 43 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 8 9 10 12 13 15 16 17 18 19 20 21 23 24 25 26 28 29 30 31 32 34 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05730 0.00448 0.00595 0.00864 0.01041 Eigenvalues --- 0.01720 0.02036 0.02212 0.02488 0.02591 Eigenvalues --- 0.02797 0.02946 0.03125 0.03636 0.05022 Eigenvalues --- 0.06295 0.07254 0.08561 0.09136 0.10399 Eigenvalues --- 0.10927 0.11043 0.11148 0.11214 0.12963 Eigenvalues --- 0.13690 0.15270 0.15676 0.15970 0.17127 Eigenvalues --- 0.23633 0.24711 0.25197 0.25899 0.26144 Eigenvalues --- 0.26390 0.27236 0.27694 0.28125 0.31682 Eigenvalues --- 0.34777 0.43627 0.46165 0.50118 0.52363 Eigenvalues --- 0.52948 0.56594 0.68173 0.71498 0.72323 Eigenvalues --- 1.17443 Eigenvectors required to have negative eigenvalues: R14 D19 D17 D27 R13 1 0.75296 -0.29706 -0.23239 0.19947 -0.18000 A20 D30 R7 R9 R6 1 0.16379 0.14886 -0.14754 -0.11770 0.11404 RFO step: Lambda0=5.140939029D-10 Lambda=-8.37893128D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062549 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55928 -0.00006 0.00000 -0.00011 -0.00011 2.55917 R2 2.73628 0.00001 0.00000 0.00005 0.00005 2.73633 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76104 0.00001 0.00000 0.00005 0.00005 2.76109 R5 2.05839 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75788 -0.00001 0.00000 -0.00004 -0.00004 2.75784 R7 2.59240 0.00001 0.00000 0.00000 0.00000 2.59241 R8 2.75653 0.00001 0.00000 0.00004 0.00004 2.75657 R9 2.58990 0.00003 0.00000 0.00004 0.00004 2.58993 R10 2.55913 -0.00006 0.00000 -0.00011 -0.00011 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 2.74756 0.00000 0.00000 -0.00002 -0.00002 2.74754 R14 3.92593 0.00000 0.00000 0.00005 0.00005 3.92598 R15 2.69827 0.00000 0.00000 0.00001 0.00001 2.69828 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04831 R18 2.05047 0.00001 0.00000 0.00002 0.00002 2.05049 R19 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.10878 0.00000 0.00000 0.00001 0.00001 2.10879 A2 2.12110 -0.00001 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12247 0.00000 0.00000 0.00002 0.00002 2.12248 A5 2.11848 -0.00001 0.00000 -0.00002 -0.00002 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05102 -0.00001 0.00000 -0.00004 -0.00004 2.05098 A8 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A9 2.12245 0.00001 0.00000 0.00006 0.00006 2.12251 A10 2.06223 -0.00001 0.00000 0.00002 0.00002 2.06225 A11 2.11022 0.00001 0.00000 -0.00007 -0.00007 2.11015 A12 2.10293 0.00000 0.00000 0.00006 0.00006 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11725 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12715 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.12834 0.00002 0.00000 -0.00008 -0.00008 2.12825 A20 2.24700 0.00000 0.00000 -0.00006 -0.00006 2.24693 A21 1.67309 0.00002 0.00000 -0.00005 -0.00005 1.67303 A22 2.13118 0.00000 0.00000 0.00003 0.00003 2.13122 A23 2.16437 0.00001 0.00000 0.00001 0.00001 2.16438 A24 1.72885 -0.00001 0.00000 0.00019 0.00019 1.72904 A25 1.43293 0.00000 0.00000 -0.00004 -0.00004 1.43289 A26 1.97828 0.00000 0.00000 -0.00006 -0.00006 1.97822 A27 2.14665 0.00000 0.00000 -0.00002 -0.00002 2.14664 A28 2.12638 0.00000 0.00000 0.00001 0.00001 2.12639 A29 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94797 D1 0.01993 0.00000 0.00000 0.00021 0.00021 0.02014 D2 3.14101 0.00000 0.00000 0.00032 0.00032 3.14133 D3 -3.12251 0.00000 0.00000 0.00020 0.00020 -3.12231 D4 -0.00143 0.00000 0.00000 0.00031 0.00031 -0.00112 D5 -0.00507 0.00000 0.00000 0.00020 0.00020 -0.00487 D6 3.13465 0.00000 0.00000 0.00012 0.00012 3.13477 D7 3.13733 0.00000 0.00000 0.00021 0.00021 3.13755 D8 -0.00613 0.00000 0.00000 0.00013 0.00013 -0.00600 D9 -0.00937 0.00000 0.00000 -0.00066 -0.00066 -0.01004 D10 -3.02899 -0.00001 0.00000 -0.00083 -0.00083 -3.02982 D11 -3.13131 0.00000 0.00000 -0.00077 -0.00077 -3.13208 D12 0.13226 -0.00001 0.00000 -0.00094 -0.00094 0.13132 D13 -0.01480 0.00000 0.00000 0.00071 0.00071 -0.01409 D14 -3.02310 0.00000 0.00000 0.00061 0.00061 -3.02249 D15 3.00337 0.00001 0.00000 0.00088 0.00088 3.00425 D16 -0.00493 0.00001 0.00000 0.00078 0.00078 -0.00415 D17 -2.77214 0.00001 0.00000 -0.00010 -0.00010 -2.77224 D18 -0.03344 0.00000 0.00000 -0.00014 -0.00014 -0.03358 D19 0.49650 0.00000 0.00000 -0.00027 -0.00027 0.49623 D20 -3.04798 -0.00001 0.00000 -0.00031 -0.00031 -3.04830 D21 0.02988 0.00000 0.00000 -0.00034 -0.00034 0.02954 D22 -3.12279 0.00000 0.00000 -0.00041 -0.00041 -3.12320 D23 3.03876 0.00000 0.00000 -0.00025 -0.00025 3.03851 D24 -0.11391 0.00000 0.00000 -0.00032 -0.00032 -0.11423 D25 1.07914 0.00001 0.00000 -0.00025 -0.00025 1.07889 D26 2.90386 0.00001 0.00000 -0.00005 -0.00005 2.90381 D27 -0.39410 0.00000 0.00000 -0.00017 -0.00017 -0.39427 D28 -1.92606 0.00000 0.00000 -0.00035 -0.00035 -1.92641 D29 -0.10134 0.00000 0.00000 -0.00014 -0.00014 -0.10148 D30 2.88388 -0.00001 0.00000 -0.00027 -0.00027 2.88361 D31 -0.02028 0.00000 0.00000 -0.00013 -0.00013 -0.02041 D32 3.12326 0.00000 0.00000 -0.00004 -0.00004 3.12322 D33 3.13286 0.00000 0.00000 -0.00005 -0.00005 3.13281 D34 -0.00678 0.00000 0.00000 0.00003 0.00003 -0.00675 D35 -1.82127 -0.00001 0.00000 0.00094 0.00094 -1.82033 D36 -0.98751 -0.00001 0.00000 -0.00094 -0.00094 -0.98846 D37 3.13361 -0.00001 0.00000 -0.00101 -0.00101 3.13260 D38 1.16974 -0.00001 0.00000 -0.00093 -0.00093 1.16881 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002453 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-4.163759D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551698 0.381398 -0.201047 2 6 0 0.628007 -0.165834 0.176894 3 6 0 1.747425 0.660385 0.623104 4 6 0 1.554599 2.106922 0.635878 5 6 0 0.270394 2.634184 0.187932 6 6 0 -0.737859 1.817384 -0.199423 7 1 0 -1.391934 -0.237247 -0.516854 8 1 0 0.777841 -1.244732 0.179332 9 1 0 0.152970 3.718483 0.188515 10 1 0 -1.702262 2.206593 -0.517964 11 8 0 3.759110 2.387761 -0.719470 12 16 0 4.154285 1.005868 -0.938864 13 8 0 5.426018 0.394658 -0.719927 14 6 0 2.597507 2.953680 0.907361 15 1 0 2.540253 4.018560 0.714150 16 1 0 3.487634 2.663526 1.453586 17 6 0 2.971998 0.095956 0.875677 18 1 0 3.720270 0.565311 1.505898 19 1 0 3.139397 -0.969685 0.784073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458256 1.461108 0.000000 4 C 2.848572 2.496930 1.459389 0.000000 5 C 2.429442 2.822785 2.503374 1.458714 0.000000 6 C 1.448004 2.437285 2.862138 2.457015 1.354171 7 H 1.090162 2.136948 3.458442 3.937763 3.391928 8 H 2.134633 1.089255 2.183230 3.470644 3.911977 9 H 3.432850 3.913275 3.476078 2.182161 1.090639 10 H 2.180728 3.397263 3.948814 3.456650 2.138339 11 O 4.783024 4.138613 2.972071 2.603018 3.613204 12 S 4.804228 3.879747 2.889996 3.232723 4.359552 13 O 6.000208 4.913181 3.925098 4.444990 5.693869 14 C 4.214581 3.760835 2.462244 1.370532 2.456647 15 H 4.860729 4.631898 3.451696 2.152208 2.710288 16 H 4.925659 4.220508 2.780396 2.171423 3.457366 17 C 3.695571 2.459904 1.371843 2.471944 3.770181 18 H 4.604041 3.444259 2.163443 2.797075 4.233075 19 H 4.052168 2.705905 2.149564 3.463966 4.644829 6 7 8 9 10 6 C 0.000000 7 H 2.179470 0.000000 8 H 3.437638 2.491510 0.000000 9 H 2.135006 4.304890 5.002405 0.000000 10 H 1.087670 2.463465 4.306829 2.495358 0.000000 11 O 4.562730 5.784892 4.784434 3.949621 5.468090 12 S 5.013821 5.699471 4.209030 4.963849 5.993166 13 O 6.347319 6.850183 5.010171 6.299057 7.357736 14 C 3.693346 5.303400 4.633343 2.660344 4.591047 15 H 4.052876 5.923627 5.576232 2.462815 4.774962 16 H 4.615537 6.008935 4.923533 3.719318 5.570531 17 C 4.228734 4.592828 2.663957 4.641316 5.314671 18 H 4.934645 5.556101 3.700530 4.940003 6.016118 19 H 4.875257 4.770937 2.453224 5.590381 5.935125 11 12 13 14 15 11 O 0.000000 12 S 1.453934 0.000000 13 O 2.598276 1.427871 0.000000 14 C 2.077538 3.102592 4.146942 0.000000 15 H 2.490057 3.796560 4.849421 1.083780 0.000000 16 H 2.207242 2.985979 3.691782 1.083917 1.811191 17 C 2.901104 2.349106 2.942344 2.882331 3.949597 18 H 2.876646 2.521769 2.809447 2.706131 3.734198 19 H 3.730566 2.810928 3.058117 3.962529 5.024585 16 17 18 19 16 H 0.000000 17 C 2.681842 0.000000 18 H 2.111720 1.085073 0.000000 19 H 3.710760 1.082592 1.792947 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 -2.718664 -1.139620 -0.451117 2 6 0 -1.565543 -1.555298 0.124668 3 6 0 -0.584610 -0.606392 0.646382 4 6 0 -0.885402 0.815494 0.513790 5 6 0 -2.130430 1.197363 -0.143420 6 6 0 -3.010527 0.271554 -0.592961 7 1 0 -3.457736 -1.848995 -0.823960 8 1 0 -1.336928 -2.614437 0.236181 9 1 0 -2.327872 2.264864 -0.248073 10 1 0 -3.947495 0.552897 -1.068317 11 8 0 1.459354 1.186514 -0.553997 12 16 0 1.983927 -0.168575 -0.603823 13 8 0 3.254914 -0.651321 -0.167516 14 6 0 0.042838 1.765752 0.851041 15 1 0 -0.066683 2.805246 0.564620 16 1 0 0.867246 1.592771 1.533173 17 6 0 0.631605 -1.044284 1.105755 18 1 0 1.247194 -0.468650 1.789187 19 1 0 0.889695 -2.095474 1.125637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112730 0.6908623 0.5919498 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 337.3156942842 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000005 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778091941E-02 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 -0.000001742 0.000001248 -0.000000256 2 6 0.000001534 -0.000000139 0.000001909 3 6 -0.000000528 0.000000322 0.000000719 4 6 -0.000002074 -0.000000877 -0.000000524 5 6 0.000002383 0.000000579 0.000000662 6 6 -0.000001126 -0.000001852 -0.000000868 7 1 0.000000186 0.000000099 -0.000000716 8 1 0.000000247 -0.000000011 -0.000000374 9 1 0.000000083 0.000000032 0.000000129 10 1 -0.000000302 -0.000000090 0.000000681 11 8 -0.000000679 0.000002648 -0.000001343 12 16 0.000000710 -0.000000806 0.000004842 13 8 0.000000439 -0.000000187 -0.000001686 14 6 0.000002164 0.000001133 -0.000001441 15 1 -0.000000165 -0.000000041 -0.000000585 16 1 -0.000000628 -0.000000254 0.000000995 17 6 0.000000176 -0.000001109 -0.000002461 18 1 -0.000000009 -0.000000270 -0.000000325 19 1 -0.000000667 -0.000000426 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004842 RMS 0.000001225 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 0.000004921 RMS 0.000001414 Search for a saddle point. Step number 44 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 8 9 10 12 13 15 16 17 18 19 20 21 23 24 25 26 28 29 30 31 32 34 35 36 37 38 39 40 41 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05577 0.00501 0.00695 0.00876 0.01047 Eigenvalues --- 0.01741 0.02046 0.02203 0.02471 0.02597 Eigenvalues --- 0.02796 0.02956 0.03142 0.03658 0.05045 Eigenvalues --- 0.06272 0.07242 0.08557 0.09143 0.10392 Eigenvalues --- 0.10927 0.11043 0.11151 0.11212 0.12956 Eigenvalues --- 0.13678 0.15273 0.15678 0.15979 0.17134 Eigenvalues --- 0.23636 0.24712 0.25202 0.25911 0.26158 Eigenvalues --- 0.26391 0.27280 0.27737 0.28126 0.32066 Eigenvalues --- 0.34944 0.43696 0.46235 0.50139 0.52385 Eigenvalues --- 0.52969 0.57133 0.68246 0.71829 0.72518 Eigenvalues --- 1.17522 Eigenvectors required to have negative eigenvalues: R14 D19 D17 D27 R13 1 -0.75023 0.30570 0.24387 -0.19389 0.17764 A20 R7 D30 R9 D35 1 -0.16374 0.14608 -0.14242 0.11786 0.11751 RFO step: Lambda0=2.568297311D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001660 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 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.59241 0.00000 0.00000 0.00000 0.00000 2.59241 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 0.00000 0.00000 0.00000 0.00000 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74754 0.00000 0.00000 0.00000 0.00000 2.74754 R14 3.92598 0.00000 0.00000 0.00001 0.00001 3.92599 R15 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R18 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R19 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.10879 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 2.12248 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 2.05098 A8 2.10304 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12251 0.00000 0.00000 0.00000 0.00000 2.12251 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A12 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 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 2.12825 0.00000 0.00000 -0.00001 -0.00001 2.12824 A20 2.24693 0.00000 0.00000 0.00001 0.00001 2.24694 A21 1.67303 0.00000 0.00000 0.00001 0.00001 1.67304 A22 2.13122 0.00000 0.00000 0.00000 0.00000 2.13121 A23 2.16438 0.00000 0.00000 0.00000 0.00000 2.16439 A24 1.72904 0.00000 0.00000 0.00000 0.00000 1.72905 A25 1.43289 0.00000 0.00000 0.00000 0.00000 1.43289 A26 1.97822 0.00000 0.00000 0.00000 0.00000 1.97822 A27 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A29 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 D1 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02014 D2 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D3 -3.12231 0.00000 0.00000 -0.00002 -0.00002 -3.12233 D4 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D5 -0.00487 0.00000 0.00000 0.00002 0.00002 -0.00485 D6 3.13477 0.00000 0.00000 0.00002 0.00002 3.13479 D7 3.13755 0.00000 0.00000 0.00003 0.00003 3.13758 D8 -0.00600 0.00000 0.00000 0.00003 0.00003 -0.00596 D9 -0.01004 0.00000 0.00000 -0.00001 -0.00001 -0.01005 D10 -3.02982 0.00000 0.00000 -0.00001 -0.00001 -3.02983 D11 -3.13208 0.00000 0.00000 -0.00002 -0.00002 -3.13210 D12 0.13132 0.00000 0.00000 -0.00002 -0.00002 0.13130 D13 -0.01409 0.00000 0.00000 0.00002 0.00002 -0.01407 D14 -3.02249 0.00000 0.00000 0.00002 0.00002 -3.02247 D15 3.00425 0.00000 0.00000 0.00002 0.00002 3.00427 D16 -0.00415 0.00000 0.00000 0.00002 0.00002 -0.00413 D17 -2.77224 0.00000 0.00000 -0.00002 -0.00002 -2.77225 D18 -0.03358 0.00000 0.00000 -0.00001 -0.00001 -0.03359 D19 0.49623 0.00000 0.00000 -0.00001 -0.00001 0.49622 D20 -3.04830 0.00000 0.00000 -0.00001 -0.00001 -3.04830 D21 0.02954 0.00000 0.00000 -0.00001 -0.00001 0.02953 D22 -3.12320 0.00000 0.00000 -0.00001 -0.00001 -3.12321 D23 3.03851 0.00000 0.00000 0.00000 0.00000 3.03850 D24 -0.11423 0.00000 0.00000 0.00000 0.00000 -0.11424 D25 1.07889 0.00000 0.00000 -0.00001 -0.00001 1.07888 D26 2.90381 0.00000 0.00000 0.00000 0.00000 2.90381 D27 -0.39427 0.00000 0.00000 -0.00001 -0.00001 -0.39428 D28 -1.92641 0.00000 0.00000 -0.00001 -0.00001 -1.92642 D29 -0.10148 0.00000 0.00000 0.00000 0.00000 -0.10149 D30 2.88361 0.00000 0.00000 -0.00001 -0.00001 2.88360 D31 -0.02041 0.00000 0.00000 -0.00001 -0.00001 -0.02042 D32 3.12322 0.00000 0.00000 -0.00002 -0.00002 3.12320 D33 3.13281 0.00000 0.00000 -0.00001 -0.00001 3.13280 D34 -0.00675 0.00000 0.00000 -0.00001 -0.00001 -0.00677 D35 -1.82033 0.00000 0.00000 -0.00001 -0.00001 -1.82034 D36 -0.98846 0.00000 0.00000 -0.00001 -0.00001 -0.98847 D37 3.13260 0.00000 0.00000 -0.00001 -0.00001 3.13259 D38 1.16881 0.00000 0.00000 -0.00001 -0.00001 1.16880 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.380775D-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(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0775 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6093 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4951 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6108 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1582 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.9027 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4926 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6884 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9991 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3093 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8777 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.94 -DE/DX = 0.0 ! ! A20 A(11,12,13) 128.7399 -DE/DX = 0.0 ! ! A21 A(4,14,11) 95.8576 -DE/DX = 0.0 ! ! A22 A(4,14,15) 122.1097 -DE/DX = 0.0 ! ! A23 A(4,14,16) 124.0101 -DE/DX = 0.0 ! ! A24 A(11,14,15) 99.0668 -DE/DX = 0.0 ! ! A25 A(11,14,16) 82.0986 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3436 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.9932 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.833 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6106 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1541 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9851 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8953 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0642 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2793 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6089 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7682 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3436 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.575 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.596 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4549 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.5241 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8074 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.176 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.1309 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.2377 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -158.8375 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.9241 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 28.4321 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.6545 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6924 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.9463 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.0936 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -6.5451 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 61.8157 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.3762 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -22.5902 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -110.3752 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -5.8146 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.219 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1693 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.947 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.4968 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3869 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -104.2972 -DE/DX = 0.0 ! ! D36 D(12,11,14,4) -56.6345 -DE/DX = 0.0 ! ! D37 D(12,11,14,15) 179.4848 -DE/DX = 0.0 ! ! D38 D(12,11,14,16) 66.9678 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551698 0.381398 -0.201047 2 6 0 0.628007 -0.165834 0.176894 3 6 0 1.747425 0.660385 0.623104 4 6 0 1.554599 2.106922 0.635878 5 6 0 0.270394 2.634184 0.187932 6 6 0 -0.737859 1.817384 -0.199423 7 1 0 -1.391934 -0.237247 -0.516854 8 1 0 0.777841 -1.244732 0.179332 9 1 0 0.152970 3.718483 0.188515 10 1 0 -1.702262 2.206593 -0.517964 11 8 0 3.759110 2.387761 -0.719470 12 16 0 4.154285 1.005868 -0.938864 13 8 0 5.426018 0.394658 -0.719927 14 6 0 2.597507 2.953680 0.907361 15 1 0 2.540253 4.018560 0.714150 16 1 0 3.487634 2.663526 1.453586 17 6 0 2.971998 0.095956 0.875677 18 1 0 3.720270 0.565311 1.505898 19 1 0 3.139397 -0.969685 0.784073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458256 1.461108 0.000000 4 C 2.848572 2.496930 1.459389 0.000000 5 C 2.429442 2.822785 2.503374 1.458714 0.000000 6 C 1.448004 2.437285 2.862138 2.457015 1.354171 7 H 1.090162 2.136948 3.458442 3.937763 3.391928 8 H 2.134633 1.089255 2.183230 3.470644 3.911977 9 H 3.432850 3.913275 3.476078 2.182161 1.090639 10 H 2.180728 3.397263 3.948814 3.456650 2.138339 11 O 4.783024 4.138613 2.972071 2.603018 3.613204 12 S 4.804228 3.879747 2.889996 3.232723 4.359552 13 O 6.000208 4.913181 3.925098 4.444990 5.693869 14 C 4.214581 3.760835 2.462244 1.370532 2.456647 15 H 4.860729 4.631898 3.451696 2.152208 2.710288 16 H 4.925659 4.220508 2.780396 2.171423 3.457366 17 C 3.695571 2.459904 1.371843 2.471944 3.770181 18 H 4.604041 3.444259 2.163443 2.797075 4.233075 19 H 4.052168 2.705905 2.149564 3.463966 4.644829 6 7 8 9 10 6 C 0.000000 7 H 2.179470 0.000000 8 H 3.437638 2.491510 0.000000 9 H 2.135006 4.304890 5.002405 0.000000 10 H 1.087670 2.463465 4.306829 2.495358 0.000000 11 O 4.562730 5.784892 4.784434 3.949621 5.468090 12 S 5.013821 5.699471 4.209030 4.963849 5.993166 13 O 6.347319 6.850183 5.010171 6.299057 7.357736 14 C 3.693346 5.303400 4.633343 2.660344 4.591047 15 H 4.052876 5.923627 5.576232 2.462815 4.774962 16 H 4.615537 6.008935 4.923533 3.719318 5.570531 17 C 4.228734 4.592828 2.663957 4.641316 5.314671 18 H 4.934645 5.556101 3.700530 4.940003 6.016118 19 H 4.875257 4.770937 2.453224 5.590381 5.935125 11 12 13 14 15 11 O 0.000000 12 S 1.453934 0.000000 13 O 2.598276 1.427871 0.000000 14 C 2.077538 3.102592 4.146942 0.000000 15 H 2.490057 3.796560 4.849421 1.083780 0.000000 16 H 2.207242 2.985979 3.691782 1.083917 1.811191 17 C 2.901104 2.349106 2.942344 2.882331 3.949597 18 H 2.876646 2.521769 2.809447 2.706131 3.734198 19 H 3.730566 2.810928 3.058117 3.962529 5.024585 16 17 18 19 16 H 0.000000 17 C 2.681842 0.000000 18 H 2.111720 1.085073 0.000000 19 H 3.710760 1.082592 1.792947 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 -2.718664 -1.139620 -0.451117 2 6 0 -1.565543 -1.555298 0.124668 3 6 0 -0.584610 -0.606392 0.646382 4 6 0 -0.885402 0.815494 0.513790 5 6 0 -2.130430 1.197363 -0.143420 6 6 0 -3.010527 0.271554 -0.592961 7 1 0 -3.457736 -1.848995 -0.823960 8 1 0 -1.336928 -2.614437 0.236181 9 1 0 -2.327872 2.264864 -0.248073 10 1 0 -3.947495 0.552897 -1.068317 11 8 0 1.459354 1.186514 -0.553997 12 16 0 1.983927 -0.168575 -0.603823 13 8 0 3.254914 -0.651321 -0.167516 14 6 0 0.042838 1.765752 0.851041 15 1 0 -0.066683 2.805246 0.564620 16 1 0 0.867246 1.592771 1.533173 17 6 0 0.631605 -1.044284 1.105755 18 1 0 1.247194 -0.468650 1.789187 19 1 0 0.889695 -2.095474 1.125637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112730 0.6908623 0.5919498 ********************************************************************** 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 -1.10167 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -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 -0.43621 -0.42761 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 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795496 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142535 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069782 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221138 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.858727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856677 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845514 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638809 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801856 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633176 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089178 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852237 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852401 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543441 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821416 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823307 Mulliken charges: 1 1 C -0.055103 2 C -0.259793 3 C 0.204504 4 C -0.142535 5 C -0.069782 6 C -0.221138 7 H 0.141273 8 H 0.160587 9 H 0.143323 10 H 0.154486 11 O -0.638809 12 S 1.198144 13 O -0.633176 14 C -0.089178 15 H 0.147763 16 H 0.147599 17 C -0.543441 18 H 0.178584 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086170 2 C -0.099206 3 C 0.204504 4 C -0.142535 5 C 0.073541 6 C -0.066651 11 O -0.638809 12 S 1.198144 13 O -0.633176 14 C 0.206183 17 C -0.188165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8205 Y= 0.5583 Z= -0.3806 Tot= 2.9003 N-N= 3.373156942842D+02 E-N=-6.031481901081D+02 KE=-3.430470479971D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|SJ1815|06-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.5516975668,0.3813976003,-0. 2010467892|C,0.6280070781,-0.1658342158,0.1768938436|C,1.7474245869,0. 6603849784,0.6231039588|C,1.5545991311,2.1069222584,0.6358779043|C,0.2 703936074,2.6341844208,0.187931504|C,-0.7378589145,1.8173842932,-0.199 4230948|H,-1.3919338977,-0.2372473356,-0.516854068|H,0.7778413817,-1.2 447315726,0.1793318451|H,0.1529696463,3.7184834664,0.1885149068|H,-1.7 0226217,2.2065930327,-0.5179641189|O,3.7591098176,2.3877605733,-0.7194 695958|S,4.1542851517,1.0058676938,-0.9388639177|O,5.4260181595,0.3946 583355,-0.719926559|C,2.5975074544,2.9536797605,0.9073613086|H,2.54025 25211,4.01856001,0.7141495363|H,3.4876338774,2.6635263283,1.453585905| C,2.971998121,0.0959563345,0.875677305|H,3.7202703669,0.5653112925,1.5 058976891|H,3.1393971379,-0.9696849346,0.7840728369||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.0037278|RMSD=8.701e-009|RMSF=1.225e-006|Dipole =-1.0967676,0.3139878,0.0227491|PG=C01 [X(C8H8O2S1)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 7 minutes 44.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:29:24 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5516975668,0.3813976003,-0.2010467892 C,0,0.6280070781,-0.1658342158,0.1768938436 C,0,1.7474245869,0.6603849784,0.6231039588 C,0,1.5545991311,2.1069222584,0.6358779043 C,0,0.2703936074,2.6341844208,0.187931504 C,0,-0.7378589145,1.8173842932,-0.1994230948 H,0,-1.3919338977,-0.2372473356,-0.516854068 H,0,0.7778413817,-1.2447315726,0.1793318451 H,0,0.1529696463,3.7184834664,0.1885149068 H,0,-1.70226217,2.2065930327,-0.5179641189 O,0,3.7591098176,2.3877605733,-0.7194695958 S,0,4.1542851517,1.0058676938,-0.9388639177 O,0,5.4260181595,0.3946583355,-0.719926559 C,0,2.5975074544,2.9536797605,0.9073613086 H,0,2.5402525211,4.01856001,0.7141495363 H,0,3.4876338774,2.6635263283,1.453585905 C,0,2.971998121,0.0959563345,0.875677305 H,0,3.7202703669,0.5653112925,1.5058976891 H,0,3.1393971379,-0.9696849346,0.7840728369 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4539 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0775 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4279 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6093 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0023 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4951 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6108 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1582 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.9027 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4926 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6884 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9991 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3093 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9391 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.94 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 128.7399 calculate D2E/DX2 analytically ! ! A21 A(4,14,11) 95.8576 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 122.1097 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 124.0101 calculate D2E/DX2 analytically ! ! A24 A(11,14,15) 99.0668 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 82.0986 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3436 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.9932 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.833 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.6106 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1541 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9851 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8953 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0642 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2793 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6089 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7682 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3436 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.575 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.596 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.4549 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.5241 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8074 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.176 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 172.1309 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.2377 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -158.8375 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -1.9241 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 28.4321 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -174.6545 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6924 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.9463 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.0936 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -6.5451 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 61.8157 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.3762 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -22.5902 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -110.3752 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.8146 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 165.219 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1693 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.947 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.4968 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3869 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -104.2972 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,4) -56.6345 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,15) 179.4848 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 66.9678 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551698 0.381398 -0.201047 2 6 0 0.628007 -0.165834 0.176894 3 6 0 1.747425 0.660385 0.623104 4 6 0 1.554599 2.106922 0.635878 5 6 0 0.270394 2.634184 0.187932 6 6 0 -0.737859 1.817384 -0.199423 7 1 0 -1.391934 -0.237247 -0.516854 8 1 0 0.777841 -1.244732 0.179332 9 1 0 0.152970 3.718483 0.188515 10 1 0 -1.702262 2.206593 -0.517964 11 8 0 3.759110 2.387761 -0.719470 12 16 0 4.154285 1.005868 -0.938864 13 8 0 5.426018 0.394658 -0.719927 14 6 0 2.597507 2.953680 0.907361 15 1 0 2.540253 4.018560 0.714150 16 1 0 3.487634 2.663526 1.453586 17 6 0 2.971998 0.095956 0.875677 18 1 0 3.720270 0.565311 1.505898 19 1 0 3.139397 -0.969685 0.784073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458256 1.461108 0.000000 4 C 2.848572 2.496930 1.459389 0.000000 5 C 2.429442 2.822785 2.503374 1.458714 0.000000 6 C 1.448004 2.437285 2.862138 2.457015 1.354171 7 H 1.090162 2.136948 3.458442 3.937763 3.391928 8 H 2.134633 1.089255 2.183230 3.470644 3.911977 9 H 3.432850 3.913275 3.476078 2.182161 1.090639 10 H 2.180728 3.397263 3.948814 3.456650 2.138339 11 O 4.783024 4.138613 2.972071 2.603018 3.613204 12 S 4.804228 3.879747 2.889996 3.232723 4.359552 13 O 6.000208 4.913181 3.925098 4.444990 5.693869 14 C 4.214581 3.760835 2.462244 1.370532 2.456647 15 H 4.860729 4.631898 3.451696 2.152208 2.710288 16 H 4.925659 4.220508 2.780396 2.171423 3.457366 17 C 3.695571 2.459904 1.371843 2.471944 3.770181 18 H 4.604041 3.444259 2.163443 2.797075 4.233075 19 H 4.052168 2.705905 2.149564 3.463966 4.644829 6 7 8 9 10 6 C 0.000000 7 H 2.179470 0.000000 8 H 3.437638 2.491510 0.000000 9 H 2.135006 4.304890 5.002405 0.000000 10 H 1.087670 2.463465 4.306829 2.495358 0.000000 11 O 4.562730 5.784892 4.784434 3.949621 5.468090 12 S 5.013821 5.699471 4.209030 4.963849 5.993166 13 O 6.347319 6.850183 5.010171 6.299057 7.357736 14 C 3.693346 5.303400 4.633343 2.660344 4.591047 15 H 4.052876 5.923627 5.576232 2.462815 4.774962 16 H 4.615537 6.008935 4.923533 3.719318 5.570531 17 C 4.228734 4.592828 2.663957 4.641316 5.314671 18 H 4.934645 5.556101 3.700530 4.940003 6.016118 19 H 4.875257 4.770937 2.453224 5.590381 5.935125 11 12 13 14 15 11 O 0.000000 12 S 1.453934 0.000000 13 O 2.598276 1.427871 0.000000 14 C 2.077538 3.102592 4.146942 0.000000 15 H 2.490057 3.796560 4.849421 1.083780 0.000000 16 H 2.207242 2.985979 3.691782 1.083917 1.811191 17 C 2.901104 2.349106 2.942344 2.882331 3.949597 18 H 2.876646 2.521769 2.809447 2.706131 3.734198 19 H 3.730566 2.810928 3.058117 3.962529 5.024585 16 17 18 19 16 H 0.000000 17 C 2.681842 0.000000 18 H 2.111720 1.085073 0.000000 19 H 3.710760 1.082592 1.792947 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 -2.718664 -1.139620 -0.451117 2 6 0 -1.565543 -1.555298 0.124668 3 6 0 -0.584610 -0.606392 0.646382 4 6 0 -0.885402 0.815494 0.513790 5 6 0 -2.130430 1.197363 -0.143420 6 6 0 -3.010527 0.271554 -0.592961 7 1 0 -3.457736 -1.848995 -0.823960 8 1 0 -1.336928 -2.614437 0.236181 9 1 0 -2.327872 2.264864 -0.248073 10 1 0 -3.947495 0.552897 -1.068317 11 8 0 1.459354 1.186514 -0.553997 12 16 0 1.983927 -0.168575 -0.603823 13 8 0 3.254914 -0.651321 -0.167516 14 6 0 0.042838 1.765752 0.851041 15 1 0 -0.066683 2.805246 0.564620 16 1 0 0.867246 1.592771 1.533173 17 6 0 0.631605 -1.044284 1.105755 18 1 0 1.247194 -0.468650 1.789187 19 1 0 0.889695 -2.095474 1.125637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112730 0.6908623 0.5919498 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 337.3156942842 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: "H:\Exercise 3 TS comp\SJ1815_SO2_DA_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778092009E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-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 -1.10167 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -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 -0.43621 -0.42761 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 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795496 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142535 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069782 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221138 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.858727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856677 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845514 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638809 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801856 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633176 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089178 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852237 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852401 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543441 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821416 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823307 Mulliken charges: 1 1 C -0.055103 2 C -0.259793 3 C 0.204504 4 C -0.142535 5 C -0.069782 6 C -0.221138 7 H 0.141273 8 H 0.160587 9 H 0.143323 10 H 0.154486 11 O -0.638809 12 S 1.198144 13 O -0.633176 14 C -0.089178 15 H 0.147763 16 H 0.147599 17 C -0.543441 18 H 0.178584 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086170 2 C -0.099206 3 C 0.204504 4 C -0.142535 5 C 0.073541 6 C -0.066651 11 O -0.638809 12 S 1.198144 13 O -0.633176 14 C 0.206183 17 C -0.188165 APT charges: 1 1 C 0.118579 2 C -0.407792 3 C 0.488892 4 C -0.430098 5 C 0.039166 6 C -0.438969 7 H 0.172898 8 H 0.183926 9 H 0.161258 10 H 0.201002 11 O -0.536338 12 S 1.399851 13 O -0.835873 14 C 0.039317 15 H 0.185743 16 H 0.129426 17 C -0.885550 18 H 0.186819 19 H 0.227726 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291477 2 C -0.223866 3 C 0.488892 4 C -0.430098 5 C 0.200424 6 C -0.237967 11 O -0.536338 12 S 1.399851 13 O -0.835873 14 C 0.354486 17 C -0.471005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8205 Y= 0.5583 Z= -0.3806 Tot= 2.9003 N-N= 3.373156942842D+02 E-N=-6.031481900902D+02 KE=-3.430470480142D+01 Exact polarizability: 159.961 -11.122 117.257 17.460 0.060 47.190 Approx polarizability: 127.253 -14.940 106.598 18.816 -1.835 37.927 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 --- -351.5452 -1.6062 -0.6841 -0.4007 0.0746 0.4657 Low frequencies --- 1.2462 66.1080 95.9981 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2663271 37.4152849 41.2783631 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 -- -351.5452 66.1080 95.9981 Red. masses -- 7.2537 7.5117 5.8494 Frc consts -- 0.5282 0.0193 0.0318 IR Inten -- 33.3494 3.0363 0.9183 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 -0.02 -0.02 -0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 -0.02 0.06 0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 -0.05 0.01 -0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 -0.01 0.01 -0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.00 0.00 -0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 8 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 9 1 -0.05 0.01 -0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 10 1 0.00 -0.03 -0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 11 8 0.23 -0.06 -0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 12 16 0.12 0.04 -0.11 0.13 -0.06 0.00 0.13 0.10 0.00 13 8 0.02 -0.05 -0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 14 6 -0.31 0.10 0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 15 1 -0.39 0.14 0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 16 1 0.02 0.04 -0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 17 6 -0.20 -0.08 0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 18 1 0.04 0.06 -0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 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 -- 107.7693 158.3412 218.2883 Red. masses -- 4.9987 13.1336 5.5482 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9417 6.9539 38.8182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 -0.02 0.01 -0.06 2 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 -0.03 -0.05 -0.09 3 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 -0.05 -0.10 0.06 4 6 0.06 -0.06 0.06 -0.11 0.03 0.01 0.09 -0.09 -0.07 5 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.06 -0.03 0.03 6 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 -0.03 0.02 0.10 7 1 -0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 0.05 -0.16 8 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 -0.03 -0.06 -0.21 9 1 0.29 0.02 -0.22 -0.12 0.04 0.06 0.09 -0.02 0.07 10 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 -0.08 0.08 0.25 11 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 0.04 0.13 -0.09 12 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.13 0.06 13 8 0.03 0.25 0.04 0.47 0.23 -0.49 -0.04 0.00 -0.08 14 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 15 1 0.11 -0.09 0.17 -0.04 0.01 -0.13 0.22 -0.13 -0.33 16 1 0.06 -0.16 0.12 -0.11 0.06 0.00 0.12 -0.06 -0.13 17 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 -0.18 -0.13 0.32 18 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 -0.15 -0.08 0.22 19 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 -0.18 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2755 291.8141 303.9893 Red. masses -- 3.7026 10.5485 10.8928 Frc consts -- 0.1249 0.5292 0.5931 IR Inten -- 8.2876 42.1495 109.5677 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 8 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 9 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 10 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 11 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 12 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 13 8 0.02 -0.06 0.03 0.00 0.31 0.11 0.01 0.22 -0.09 14 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 15 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 16 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 17 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 18 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 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 -- 348.0485 419.6447 436.5515 Red. masses -- 2.7376 2.6536 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5965 4.4516 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 0.03 0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 0.05 0.01 0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 5 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 0.02 0.01 0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 8 1 0.04 0.03 -0.03 0.12 0.06 0.14 0.23 0.04 -0.29 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 10 1 0.01 0.01 0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 11 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 12 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 13 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 14 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 15 1 -0.29 0.14 -0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 16 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 17 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 18 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 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 -- 448.2596 489.3927 558.2125 Red. masses -- 2.8238 4.8022 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6066 0.5123 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 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 8 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 10 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 11 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 12 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 13 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 15 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 16 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 17 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 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 -- 707.5371 712.6771 747.4829 Red. masses -- 1.4198 1.7296 1.1259 Frc consts -- 0.4188 0.5176 0.3706 IR Inten -- 21.3671 0.6954 7.5414 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 0.08 -0.01 -0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 8 1 -0.05 0.01 0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 9 1 0.17 0.00 -0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 10 1 0.02 -0.01 -0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 11 8 -0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.02 -0.07 0.01 0.01 -0.02 0.00 0.00 0.01 15 1 -0.31 0.08 0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 16 1 0.41 -0.08 -0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 17 6 -0.01 -0.01 0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 18 1 -0.02 0.03 -0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 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 -- 813.7892 822.3769 855.4589 Red. masses -- 1.2855 5.2305 2.8850 Frc consts -- 0.5016 2.0842 1.2439 IR Inten -- 51.7171 5.3855 28.5810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 8 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 10 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 11 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 12 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 14 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 15 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 16 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 17 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 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 -- 893.3759 897.8448 945.4756 Red. masses -- 4.4470 1.6017 1.5383 Frc consts -- 2.0911 0.7607 0.8102 IR Inten -- 84.2388 16.4451 6.3019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 8 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 9 1 -0.25 0.07 0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 10 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 11 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 12 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 13 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 14 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 15 1 -0.05 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 16 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 17 6 0.10 -0.07 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 18 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 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 -- 955.6364 962.5816 985.6935 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0097 1.4702 3.7753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 8 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 9 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.28 10 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 11 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 14 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 15 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 16 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 17 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 19 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5438 1058.0230 1106.3661 Red. masses -- 1.3832 1.2669 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5330 19.8522 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 0.02 0.00 -0.04 0.00 0.00 0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.03 -0.01 5 6 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.06 0.00 6 6 0.00 0.01 0.00 0.01 0.00 0.00 0.10 -0.13 0.05 7 1 0.01 -0.02 0.03 0.00 0.01 0.00 -0.07 0.29 -0.03 8 1 0.07 0.02 -0.07 -0.01 0.00 -0.01 -0.53 -0.07 -0.28 9 1 0.04 -0.01 -0.01 0.03 -0.01 -0.02 -0.49 -0.18 -0.27 10 1 0.01 0.02 0.00 0.01 0.04 0.02 0.04 -0.34 0.02 11 8 -0.03 0.05 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 12 16 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 8 0.07 -0.03 0.02 0.04 -0.02 0.01 -0.01 0.00 0.00 14 6 -0.01 -0.02 0.01 -0.08 0.01 0.09 0.01 -0.01 0.01 15 1 0.06 -0.04 -0.11 0.38 -0.10 -0.47 -0.05 -0.02 -0.02 16 1 0.07 -0.02 -0.10 0.43 -0.16 -0.56 0.02 0.05 0.01 17 6 -0.08 -0.01 0.09 0.02 0.01 -0.03 0.00 0.02 0.01 18 1 0.43 0.20 -0.55 -0.11 -0.06 0.15 0.06 -0.02 -0.02 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 -- 1166.9194 1178.5390 1194.4463 Red. masses -- 1.3700 11.5527 1.0587 Frc consts -- 1.0991 9.4541 0.8900 IR Inten -- 11.9816 266.7408 1.8183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 8 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 9 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 10 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 11 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 12 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 13 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 14 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 15 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 16 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 17 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 18 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 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 -- 1271.4417 1301.9226 1322.5852 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0057 27.1085 23.0314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 7 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 8 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 9 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 10 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 15 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 16 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 17 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 18 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 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 -- 1359.6735 1382.1744 1448.0922 Red. masses -- 1.9048 1.9546 6.5212 Frc consts -- 2.0748 2.2001 8.0570 IR Inten -- 7.2011 14.5281 16.7526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 8 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 9 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 10 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 15 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 16 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 17 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 18 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 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 -- 1572.7282 1651.0943 1658.8161 Red. masses -- 8.3361 9.6259 9.8552 Frc consts -- 12.1484 15.4610 15.9776 IR Inten -- 140.3439 98.4539 18.0740 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 8 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 11 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 12 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 15 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 16 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 17 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 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 -- 1734.2791 2707.7531 2709.9299 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0372 4.7355 4.7331 IR Inten -- 48.6810 34.8022 63.6266 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.04 0.18 0.02 0.00 -0.01 0.00 -0.01 0.05 -0.01 9 1 -0.11 0.14 -0.05 0.01 -0.05 0.00 0.00 0.00 0.00 10 1 -0.09 0.25 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.02 0.01 0.05 -0.05 0.05 0.01 -0.01 0.01 15 1 -0.01 0.02 0.00 -0.03 0.59 -0.14 0.00 0.09 -0.02 16 1 0.01 0.01 -0.01 -0.59 0.08 -0.49 -0.08 0.01 -0.07 17 6 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 0.07 0.04 18 1 -0.02 0.01 0.01 0.07 0.06 0.07 -0.49 -0.40 -0.53 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 -- 2743.8975 2746.8368 2756.4950 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5694 50.2031 71.8401 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 8 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 16 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 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 -- 2761.2224 2765.5648 2776.0079 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1415 209.4527 111.9915 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 0.01 0.00 0.00 7 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 -0.08 -0.08 -0.04 8 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 0.04 -0.17 0.02 9 1 -0.01 0.04 0.00 0.05 -0.30 0.03 -0.01 0.08 -0.01 10 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 -0.11 0.03 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.05 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 0.07 -0.69 0.19 0.02 -0.21 0.06 -0.02 0.17 -0.05 16 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 0.10 -0.02 0.09 17 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 18 1 0.03 0.03 0.04 0.09 0.09 0.10 0.29 0.28 0.33 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 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 897.312882612.302463048.80784 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): 2.01127 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.8 (Joules/Mol) 82.76788 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.12 155.06 227.82 314.07 (Kelvin) 344.26 419.85 437.37 500.76 603.77 628.10 644.94 704.13 803.14 1017.99 1025.38 1075.46 1170.86 1183.22 1230.81 1285.37 1291.80 1360.33 1374.95 1384.94 1418.19 1497.11 1522.26 1591.81 1678.93 1695.65 1718.54 1829.32 1873.17 1902.90 1956.26 1988.64 2083.48 2262.80 2375.55 2386.66 2495.24 3895.85 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 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 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 0.856895D-44 -44.067072 -101.468184 Total V=0 0.400068D+17 16.602134 38.227825 Vib (Bot) 0.104597D-57 -57.980482 -133.504992 Vib (Bot) 1 0.312139D+01 0.494348 1.138277 Vib (Bot) 2 0.213945D+01 0.330303 0.760550 Vib (Bot) 3 0.190136D+01 0.279064 0.642568 Vib (Bot) 4 0.127742D+01 0.106334 0.244843 Vib (Bot) 5 0.906806D+00 -0.042486 -0.097827 Vib (Bot) 6 0.819748D+00 -0.086320 -0.198759 Vib (Bot) 7 0.654676D+00 -0.183974 -0.423615 Vib (Bot) 8 0.624192D+00 -0.204682 -0.471297 Vib (Bot) 9 0.530767D+00 -0.275096 -0.633431 Vib (Bot) 10 0.418538D+00 -0.378266 -0.870989 Vib (Bot) 11 0.397077D+00 -0.401125 -0.923625 Vib (Bot) 12 0.383102D+00 -0.416685 -0.959453 Vib (Bot) 13 0.338979D+00 -0.469827 -1.081817 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276854 Vib (V=0) 0.488342D+03 2.688724 6.191017 Vib (V=0) 1 0.366118D+01 0.563621 1.297785 Vib (V=0) 2 0.269710D+01 0.430898 0.992178 Vib (V=0) 3 0.246600D+01 0.391993 0.902598 Vib (V=0) 4 0.187179D+01 0.272257 0.626894 Vib (V=0) 5 0.153552D+01 0.186255 0.428868 Vib (V=0) 6 0.146020D+01 0.164413 0.378574 Vib (V=0) 7 0.132377D+01 0.121813 0.280485 Vib (V=0) 8 0.129976D+01 0.113863 0.262179 Vib (V=0) 9 0.122919D+01 0.089618 0.206353 Vib (V=0) 10 0.115205D+01 0.061473 0.141546 Vib (V=0) 11 0.113849D+01 0.056329 0.129703 Vib (V=0) 12 0.112989D+01 0.053038 0.122124 Vib (V=0) 13 0.110408D+01 0.042999 0.099008 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956963D+06 5.980895 13.771520 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001744 0.000001250 -0.000000256 2 6 0.000001536 -0.000000138 0.000001909 3 6 -0.000000532 0.000000325 0.000000718 4 6 -0.000002077 -0.000000881 -0.000000525 5 6 0.000002385 0.000000580 0.000000662 6 6 -0.000001127 -0.000001855 -0.000000868 7 1 0.000000186 0.000000099 -0.000000717 8 1 0.000000247 -0.000000011 -0.000000375 9 1 0.000000083 0.000000032 0.000000130 10 1 -0.000000302 -0.000000090 0.000000681 11 8 -0.000000680 0.000002650 -0.000001341 12 16 0.000000707 -0.000000807 0.000004843 13 8 0.000000440 -0.000000188 -0.000001685 14 6 0.000002168 0.000001133 -0.000001442 15 1 -0.000000165 -0.000000041 -0.000000585 16 1 -0.000000628 -0.000000254 0.000000995 17 6 0.000000180 -0.000001109 -0.000002463 18 1 -0.000000009 -0.000000270 -0.000000324 19 1 -0.000000667 -0.000000426 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004843 RMS 0.000001226 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 0.000004916 RMS 0.000001414 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 --- -0.04913 0.00557 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 --- 0.11379 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20325 0.24757 0.26095 0.26240 0.26410 Eigenvalues --- 0.26899 0.27406 0.27553 0.27991 0.28044 Eigenvalues --- 0.31126 0.40350 0.41657 0.43523 0.45663 Eigenvalues --- 0.49730 0.64046 0.64521 0.67274 0.71105 Eigenvalues --- 0.96925 Eigenvectors required to have negative eigenvalues: R14 D19 D17 D27 R13 1 -0.74605 0.32286 0.27504 -0.21028 0.16777 D30 A20 R7 R6 R9 1 -0.16637 -0.15391 0.12887 -0.11364 0.11282 Angle between quadratic step and forces= 69.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002655 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 0.00000 0.00000 2.75785 R7 2.59241 0.00000 0.00000 0.00000 0.00000 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 0.00000 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 2.74754 0.00000 0.00000 -0.00001 -0.00001 2.74753 R14 3.92598 0.00000 0.00000 0.00004 0.00004 3.92602 R15 2.69828 0.00000 0.00000 -0.00001 -0.00001 2.69828 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R19 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.10879 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 2.10304 0.00000 0.00000 -0.00001 -0.00001 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 2.11015 0.00000 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 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 2.12825 0.00000 0.00000 -0.00002 -0.00002 2.12823 A20 2.24693 0.00000 0.00000 0.00003 0.00003 2.24697 A21 1.67303 0.00000 0.00000 0.00002 0.00002 1.67305 A22 2.13122 0.00000 0.00000 0.00000 0.00000 2.13122 A23 2.16438 0.00000 0.00000 -0.00001 -0.00001 2.16438 A24 1.72904 0.00000 0.00000 -0.00002 -0.00002 1.72903 A25 1.43289 0.00000 0.00000 0.00000 0.00000 1.43289 A26 1.97822 0.00000 0.00000 0.00001 0.00001 1.97823 A27 2.14664 0.00000 0.00000 0.00001 0.00001 2.14664 A28 2.12639 0.00000 0.00000 -0.00001 -0.00001 2.12638 A29 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 D1 0.02014 0.00000 0.00000 -0.00002 -0.00002 0.02013 D2 3.14133 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12231 0.00000 0.00000 -0.00003 -0.00003 -3.12234 D4 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D5 -0.00487 0.00000 0.00000 0.00003 0.00003 -0.00484 D6 3.13477 0.00000 0.00000 0.00004 0.00004 3.13481 D7 3.13755 0.00000 0.00000 0.00004 0.00004 3.13759 D8 -0.00600 0.00000 0.00000 0.00005 0.00005 -0.00595 D9 -0.01004 0.00000 0.00000 -0.00001 -0.00001 -0.01004 D10 -3.02982 0.00000 0.00000 -0.00001 -0.00001 -3.02983 D11 -3.13208 0.00000 0.00000 -0.00003 -0.00003 -3.13211 D12 0.13132 0.00000 0.00000 -0.00002 -0.00002 0.13130 D13 -0.01409 0.00000 0.00000 0.00002 0.00002 -0.01407 D14 -3.02249 0.00000 0.00000 0.00000 0.00000 -3.02249 D15 3.00425 0.00000 0.00000 0.00001 0.00001 3.00427 D16 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D17 -2.77224 0.00000 0.00000 -0.00002 -0.00002 -2.77225 D18 -0.03358 0.00000 0.00000 -0.00001 -0.00001 -0.03359 D19 0.49623 0.00000 0.00000 -0.00001 -0.00001 0.49622 D20 -3.04830 0.00000 0.00000 0.00000 0.00000 -3.04830 D21 0.02954 0.00000 0.00000 -0.00001 -0.00001 0.02953 D22 -3.12320 0.00000 0.00000 -0.00002 -0.00002 -3.12322 D23 3.03851 0.00000 0.00000 0.00001 0.00001 3.03852 D24 -0.11423 0.00000 0.00000 0.00000 0.00000 -0.11423 D25 1.07889 0.00000 0.00000 0.00000 0.00000 1.07889 D26 2.90381 0.00000 0.00000 -0.00001 -0.00001 2.90380 D27 -0.39427 0.00000 0.00000 -0.00001 -0.00001 -0.39428 D28 -1.92641 0.00000 0.00000 -0.00002 -0.00002 -1.92643 D29 -0.10148 0.00000 0.00000 -0.00003 -0.00003 -0.10151 D30 2.88361 0.00000 0.00000 -0.00003 -0.00003 2.88359 D31 -0.02041 0.00000 0.00000 -0.00002 -0.00002 -0.02043 D32 3.12322 0.00000 0.00000 -0.00003 -0.00003 3.12319 D33 3.13281 0.00000 0.00000 -0.00001 -0.00001 3.13280 D34 -0.00675 0.00000 0.00000 -0.00002 -0.00002 -0.00677 D35 -1.82033 0.00000 0.00000 -0.00008 -0.00008 -1.82042 D36 -0.98846 0.00000 0.00000 0.00000 0.00000 -0.98845 D37 3.13260 0.00000 0.00000 0.00001 0.00001 3.13261 D38 1.16881 0.00000 0.00000 0.00000 0.00000 1.16881 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000088 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-3.799213D-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(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0775 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6093 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4951 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6108 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1582 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.9027 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4926 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6884 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9991 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3093 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8777 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.94 -DE/DX = 0.0 ! ! A20 A(11,12,13) 128.7399 -DE/DX = 0.0 ! ! A21 A(4,14,11) 95.8576 -DE/DX = 0.0 ! ! A22 A(4,14,15) 122.1097 -DE/DX = 0.0 ! ! A23 A(4,14,16) 124.0101 -DE/DX = 0.0 ! ! A24 A(11,14,15) 99.0668 -DE/DX = 0.0 ! ! A25 A(11,14,16) 82.0986 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3436 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.9932 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.833 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6106 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1541 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9851 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8953 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0642 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2793 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6089 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7682 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3436 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.575 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.596 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4549 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.5241 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8074 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.176 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.1309 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.2377 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -158.8375 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.9241 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 28.4321 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.6545 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6924 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.9463 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.0936 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -6.5451 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 61.8157 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.3762 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -22.5902 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -110.3752 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -5.8146 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.219 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1693 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.947 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.4968 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3869 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -104.2972 -DE/DX = 0.0 ! ! D36 D(12,11,14,4) -56.6345 -DE/DX = 0.0 ! ! D37 D(12,11,14,15) 179.4848 -DE/DX = 0.0 ! ! D38 D(12,11,14,16) 66.9678 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C8H8O2S1|SJ1815|06-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.5516975668,0.3813976003,-0.2010467892|C,0 .6280070781,-0.1658342158,0.1768938436|C,1.7474245869,0.6603849784,0.6 231039588|C,1.5545991311,2.1069222584,0.6358779043|C,0.2703936074,2.63 41844208,0.187931504|C,-0.7378589145,1.8173842932,-0.1994230948|H,-1.3 919338977,-0.2372473356,-0.516854068|H,0.7778413817,-1.2447315726,0.17 93318451|H,0.1529696463,3.7184834664,0.1885149068|H,-1.70226217,2.2065 930327,-0.5179641189|O,3.7591098176,2.3877605733,-0.7194695958|S,4.154 2851517,1.0058676938,-0.9388639177|O,5.4260181595,0.3946583355,-0.7199 26559|C,2.5975074544,2.9536797605,0.9073613086|H,2.5402525211,4.018560 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:29:29 2018.