Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7744. 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 22-Nov-2016 ****************************************** %chk=H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.01194 0.74243 -0.00009 C 1.01192 -0.67686 -0.00001 C 2.21683 -1.37616 0.00004 C 3.42562 -0.66506 -0.00001 C 3.42562 0.73065 0. C 2.21682 1.44174 -0.00005 C -0.33428 1.38233 -0.00016 C -0.33427 -1.31669 -0.00008 H 2.22229 -2.46458 0.00009 H 4.36907 -1.20979 -0.0001 H 4.36906 1.2754 0.00004 H 2.22229 2.53017 -0.00006 H -0.46786 2.05158 0.87523 H -0.46809 -1.98628 0.87492 S -2.12076 -0.03277 0.00006 O -2.85629 -0.03289 -1.24537 O -2.8564 -0.03274 1.24547 H -0.46798 2.05178 -0.87522 H -0.46806 -1.98599 -0.87537 Add virtual bond connecting atoms S15 and C7 Dist= 4.31D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4024 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3957 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.279 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.2 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.11 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1313 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4226 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1293 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.422 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4487 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.403 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4173 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1797 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.467 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5315 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0015 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4666 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.0023 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.531 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4028 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4187 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1785 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5613 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 116.1935 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.5791 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 106.2581 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.101 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 106.2709 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.582 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 118.8744 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.5771 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 104.7215 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.0858 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 104.7191 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 74.0876 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 113.4898 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 113.4993 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 114.383 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 114.3968 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8652 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0033 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9989 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9987 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0029 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9968 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9992 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0011 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0013 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 0.0053 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0229 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9967 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -179.9927 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.9791 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0004 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9992 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9948 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.004 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0301 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -0.0105 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0013 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9744 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 179.9941 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.9941 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0045 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9924 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9968 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0064 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0048 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9955 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.992 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0077 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0011 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9992 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9993 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0005 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -0.008 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -110.1392 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 110.1371 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -124.7631 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 125.1056 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -14.6181 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 124.7809 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) 14.6497 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -125.074 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 0.0098 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 109.0259 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -109.0148 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 125.4042 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -125.5797 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 16.3796 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -125.3758 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) -16.3597 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 125.5995 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.011935 0.742429 -0.000086 2 6 0 1.011920 -0.676857 -0.000005 3 6 0 2.216826 -1.376157 0.000039 4 6 0 3.425621 -0.665057 -0.000007 5 6 0 3.425619 0.730650 -0.000002 6 6 0 2.216818 1.441738 -0.000053 7 6 0 -0.334285 1.382329 -0.000158 8 6 0 -0.334272 -1.316692 -0.000075 9 1 0 2.222286 -2.464583 0.000088 10 1 0 4.369073 -1.209791 -0.000099 11 1 0 4.369058 1.275398 0.000036 12 1 0 2.222290 2.530165 -0.000062 13 1 0 -0.467865 2.051575 0.875229 14 1 0 -0.468093 -1.986278 0.874924 15 16 0 -2.120761 -0.032769 0.000063 16 8 0 -2.856290 -0.032894 -1.245368 17 8 0 -2.856395 -0.032744 1.245465 18 1 0 -0.467982 2.051778 -0.875219 19 1 0 -0.468061 -1.985992 -0.875366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419286 0.000000 3 C 2.437246 1.393133 0.000000 4 C 2.794082 2.413730 1.402444 0.000000 5 C 2.413713 2.794104 2.428954 1.395707 0.000000 6 C 1.393117 2.437257 2.817895 2.428948 1.402443 7 C 1.490564 2.460186 3.757315 4.281201 3.815962 8 C 2.460133 1.490511 2.551791 3.815943 4.281167 9 H 3.427809 2.158923 1.088440 2.164788 3.414312 10 H 3.883496 3.399190 2.158667 1.089420 2.157641 11 H 3.399166 3.883513 3.415091 2.157647 1.089416 12 H 2.158925 3.427825 3.906326 3.414301 2.164776 13 H 2.160983 3.224925 4.441044 4.827563 4.203581 14 H 3.225208 2.161139 2.889024 4.203824 4.827855 15 S 3.227184 3.198209 4.540854 5.582306 5.598673 16 O 4.137030 4.114446 5.393691 6.435290 6.449521 17 O 4.137181 4.114601 5.393831 6.435429 6.449625 18 H 2.161112 3.225145 4.441285 4.827767 4.203750 19 H 3.225025 2.161119 2.889092 4.203794 4.827748 6 7 8 9 10 6 C 0.000000 7 C 2.551795 0.000000 8 C 3.757259 2.699021 0.000000 9 H 3.906325 4.618960 2.802435 0.000000 10 H 3.415085 5.370350 4.704560 2.486604 0.000000 11 H 2.158658 4.704558 5.370311 4.312318 2.485189 12 H 1.088441 2.802428 4.618909 4.994748 4.312302 13 H 2.888865 1.109971 3.482704 5.329021 5.899040 14 H 4.441354 3.482985 1.109899 2.869190 4.976623 15 S 4.581350 2.279035 2.200000 4.977527 6.595705 16 O 5.427870 3.148637 3.091838 5.766819 7.425742 17 O 5.427974 3.148817 3.092086 5.766958 7.425918 18 H 2.888982 1.109851 3.482865 5.329280 5.899218 19 H 4.441180 3.482739 1.109953 2.869396 4.976590 11 12 13 14 15 11 H 0.000000 12 H 2.486575 0.000000 13 H 4.976368 2.869167 0.000000 14 H 5.899321 5.329354 4.037853 0.000000 15 S 6.620352 5.042889 2.800442 2.704235 0.000000 16 O 7.447705 5.823404 3.813990 3.743638 1.446410 17 O 7.447785 5.823477 3.191636 3.107665 1.446438 18 H 4.976524 2.869202 1.750448 4.401011 2.800560 19 H 5.899213 5.329148 4.400742 1.750290 2.704232 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 3.191690 3.814060 0.000000 19 H 3.107270 3.743961 4.037770 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936979 0.720052 -0.000077 2 6 0 0.916504 -0.699086 0.000004 3 6 0 2.111204 -1.415683 0.000048 4 6 0 3.330124 -0.722082 0.000002 5 6 0 3.350242 0.673480 0.000007 6 6 0 2.151818 1.401919 -0.000044 7 6 0 -0.399877 1.379292 -0.000149 8 6 0 -0.438772 -1.319449 -0.000066 9 1 0 2.100973 -2.504075 0.000097 10 1 0 4.265626 -1.280360 -0.000090 11 1 0 4.301436 1.204571 0.000045 12 1 0 2.172979 2.490154 -0.000053 13 1 0 -0.523795 2.050394 0.875238 14 1 0 -0.582231 -1.987036 0.874933 15 16 0 -2.206567 -0.009907 0.000072 16 8 0 -2.942021 0.000571 -1.245359 17 8 0 -2.942124 0.000723 1.245474 18 1 0 -0.523909 2.050599 -0.875210 19 1 0 -0.582195 -1.986751 -0.875357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273268 0.5412580 0.4914868 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 328.5710504944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.274985050001E-01 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 1.0008 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=1.37D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.95D-03 Max=5.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.81D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.73D-06 Max=8.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.36D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 51 RMS=6.39D-07 Max=7.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.47D-07 Max=1.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.81D-08 Max=3.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.39D-09 Max=9.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.18044 -1.10093 -1.08655 -0.99402 -0.97464 Alpha occ. eigenvalues -- -0.87667 -0.85569 -0.77581 -0.74680 -0.72799 Alpha occ. eigenvalues -- -0.62584 -0.58328 -0.57851 -0.57201 -0.55042 Alpha occ. eigenvalues -- -0.54894 -0.54015 -0.51895 -0.51892 -0.51042 Alpha occ. eigenvalues -- -0.46463 -0.45686 -0.45406 -0.44885 -0.44564 Alpha occ. eigenvalues -- -0.41666 -0.35765 -0.34621 -0.34190 Alpha virt. eigenvalues -- -0.06457 0.00779 0.01080 0.01503 0.07805 Alpha virt. eigenvalues -- 0.08862 0.09336 0.13790 0.14333 0.17307 Alpha virt. eigenvalues -- 0.17470 0.17934 0.18188 0.18708 0.19015 Alpha virt. eigenvalues -- 0.19527 0.20460 0.21134 0.21697 0.22184 Alpha virt. eigenvalues -- 0.22409 0.22585 0.23059 0.24460 0.24785 Alpha virt. eigenvalues -- 0.25136 0.27099 0.29442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.940982 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.952599 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.182578 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.145567 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138258 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.189593 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.588100 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.577253 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848472 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853650 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854236 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847150 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834989 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832749 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.033379 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.756368 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.756367 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834982 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.832727 Mulliken charges: 1 1 C 0.059018 2 C 0.047401 3 C -0.182578 4 C -0.145567 5 C -0.138258 6 C -0.189593 7 C -0.588100 8 C -0.577253 9 H 0.151528 10 H 0.146350 11 H 0.145764 12 H 0.152850 13 H 0.165011 14 H 0.167251 15 S 1.966621 16 O -0.756368 17 O -0.756367 18 H 0.165018 19 H 0.167273 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059018 2 C 0.047401 3 C -0.031050 4 C 0.000783 5 C 0.007506 6 C -0.036743 7 C -0.258072 8 C -0.242729 15 S 1.966621 16 O -0.756368 17 O -0.756367 APT charges: 1 1 C 0.059018 2 C 0.047401 3 C -0.182578 4 C -0.145567 5 C -0.138258 6 C -0.189593 7 C -0.588100 8 C -0.577253 9 H 0.151528 10 H 0.146350 11 H 0.145764 12 H 0.152850 13 H 0.165011 14 H 0.167251 15 S 1.966621 16 O -0.756368 17 O -0.756367 18 H 0.165018 19 H 0.167273 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059018 2 C 0.047401 3 C -0.031050 4 C 0.000783 5 C 0.007506 6 C -0.036743 7 C -0.258072 8 C -0.242729 15 S 1.966621 16 O -0.756368 17 O -0.756367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9881 Y= -0.2569 Z= 0.0005 Tot= 2.9991 N-N= 3.285710504944D+02 E-N=-5.858670993205D+02 KE=-3.402106551312D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.280 1.919 95.018 -0.004 0.000 40.630 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 -0.030176189 -0.009370040 -0.000009509 2 6 -0.028878576 0.011159774 -0.000002629 3 6 -0.001514056 -0.001803328 -0.000000826 4 6 0.000277561 0.000348413 -0.000001450 5 6 0.000193948 -0.000365481 -0.000000884 6 6 -0.000816293 0.001464710 0.000001823 7 6 -0.036689467 0.007634903 0.000072784 8 6 -0.043002254 -0.012507905 -0.000010239 9 1 0.000250082 0.000509318 -0.000000427 10 1 -0.000482667 0.000213341 0.000004041 11 1 -0.000418398 -0.000210018 -0.000001306 12 1 0.000153593 -0.000515390 -0.000000885 13 1 -0.004357680 -0.012782081 -0.004324872 14 1 -0.002443819 0.010807613 -0.003278906 15 16 0.120798040 0.009615242 -0.000011297 16 8 0.016942202 -0.001122750 0.015993229 17 8 0.016965525 -0.001124401 -0.016008972 18 1 -0.004356637 -0.012771311 0.004280824 19 1 -0.002444916 0.010819389 0.003299500 ------------------------------------------------------------------- Cartesian Forces: Max 0.120798040 RMS 0.019565376 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080220873 RMS 0.013927651 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01832 -0.00072 0.00271 0.00675 0.01033 Eigenvalues --- 0.01176 0.01251 0.01307 0.01805 0.02061 Eigenvalues --- 0.02120 0.02527 0.02735 0.02740 0.02908 Eigenvalues --- 0.03009 0.03130 0.03966 0.04168 0.06162 Eigenvalues --- 0.06903 0.07294 0.07650 0.08231 0.08878 Eigenvalues --- 0.10767 0.10943 0.10971 0.13496 0.14142 Eigenvalues --- 0.15034 0.15433 0.15785 0.24020 0.24126 Eigenvalues --- 0.24315 0.25228 0.25477 0.26401 0.26461 Eigenvalues --- 0.27725 0.28111 0.35717 0.35934 0.44716 Eigenvalues --- 0.46744 0.47918 0.51652 0.53666 0.54267 Eigenvalues --- 0.68752 Eigenvectors required to have negative eigenvalues: R14 R17 A31 A28 A30 1 0.76701 0.49726 -0.16714 -0.10500 -0.10499 A22 A24 D11 D14 D12 1 -0.09842 -0.09838 0.08217 0.08217 -0.08216 RFO step: Lambda0=9.551475461D-02 Lambda=-6.08725802D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.03637865 RMS(Int)= 0.00289866 Iteration 2 RMS(Cart)= 0.00365734 RMS(Int)= 0.00086479 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00086478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 0.00701 0.00000 0.00042 0.00068 2.68274 R2 2.63261 0.00015 0.00000 0.00650 0.00652 2.63913 R3 2.81676 -0.02191 0.00000 -0.03269 -0.03240 2.78436 R4 2.63264 -0.00020 0.00000 0.00661 0.00660 2.63924 R5 2.81666 -0.02042 0.00000 -0.02092 -0.02097 2.79569 R6 2.65023 -0.00063 0.00000 -0.00371 -0.00373 2.64650 R7 2.05685 -0.00051 0.00000 0.00033 0.00033 2.05719 R8 2.63750 -0.00142 0.00000 0.00056 0.00056 2.63806 R9 2.05871 -0.00052 0.00000 -0.00055 -0.00055 2.05816 R10 2.65023 -0.00061 0.00000 -0.00386 -0.00385 2.64639 R11 2.05870 -0.00047 0.00000 -0.00042 -0.00042 2.05827 R12 2.05685 -0.00051 0.00000 0.00034 0.00034 2.05720 R13 2.09754 -0.01059 0.00000 -0.02258 -0.02258 2.07496 R14 4.30675 -0.08022 0.00000 0.22653 0.22650 4.53325 R15 2.09731 -0.01055 0.00000 -0.02212 -0.02212 2.07520 R16 2.09741 -0.00881 0.00000 -0.01396 -0.01396 2.08344 R17 4.15740 -0.07810 0.00000 0.04861 0.04833 4.20572 R18 2.09751 -0.00883 0.00000 -0.01339 -0.01339 2.08412 R19 2.73332 -0.02239 0.00000 -0.01466 -0.01466 2.71865 R20 2.73337 -0.02241 0.00000 -0.01540 -0.01540 2.71797 A1 2.09669 -0.00183 0.00000 -0.00495 -0.00506 2.09163 A2 2.01450 0.01078 0.00000 0.02857 0.02882 2.04333 A3 2.17199 -0.00894 0.00000 -0.02361 -0.02377 2.14823 A4 2.09665 -0.00148 0.00000 -0.00536 -0.00531 2.09134 A5 2.01449 0.01152 0.00000 0.04177 0.04169 2.05619 A6 2.17204 -0.01004 0.00000 -0.03641 -0.03639 2.13565 A7 2.08398 0.00130 0.00000 0.00807 0.00806 2.09203 A8 2.10168 -0.00039 0.00000 -0.00515 -0.00515 2.09653 A9 2.09753 -0.00091 0.00000 -0.00292 -0.00291 2.09462 A10 2.10255 0.00032 0.00000 -0.00281 -0.00281 2.09973 A11 2.08622 -0.00022 0.00000 0.00179 0.00180 2.08801 A12 2.09442 -0.00010 0.00000 0.00102 0.00102 2.09544 A13 2.10254 0.00033 0.00000 -0.00297 -0.00295 2.09959 A14 2.09444 -0.00014 0.00000 0.00094 0.00093 2.09537 A15 2.08621 -0.00020 0.00000 0.00202 0.00201 2.08822 A16 2.08397 0.00135 0.00000 0.00802 0.00806 2.09203 A17 2.10170 -0.00052 0.00000 -0.00666 -0.00668 2.09502 A18 2.09751 -0.00084 0.00000 -0.00136 -0.00138 2.09613 A19 1.94711 0.01254 0.00000 0.05305 0.05005 1.99716 A20 2.02796 -0.03066 0.00000 -0.05491 -0.05471 1.97325 A21 1.94742 0.01254 0.00000 0.05165 0.04739 1.99481 A22 1.85455 0.00371 0.00000 -0.04536 -0.04442 1.81014 A23 1.81691 0.00060 0.00000 0.06002 0.05607 1.87297 A24 1.85478 0.00371 0.00000 -0.05984 -0.05932 1.79545 A25 1.94747 0.01172 0.00000 0.03087 0.03045 1.97793 A26 2.07475 -0.03339 0.00000 -0.01169 -0.01223 2.06252 A27 1.94739 0.01172 0.00000 0.02898 0.02779 1.97518 A28 1.82773 0.00656 0.00000 -0.03796 -0.03813 1.78960 A29 1.81664 -0.00005 0.00000 0.04172 0.03971 1.85635 A30 1.82769 0.00655 0.00000 -0.05104 -0.05021 1.77748 A31 1.29307 0.04175 0.00000 -0.00376 -0.00480 1.28827 A32 1.98077 -0.01226 0.00000 -0.01322 -0.01287 1.96791 A33 1.98094 -0.01227 0.00000 -0.00445 -0.00454 1.97640 A34 1.99636 -0.01251 0.00000 -0.01991 -0.01952 1.97684 A35 1.99660 -0.01252 0.00000 -0.01035 -0.01041 1.98620 A36 2.07459 0.01437 0.00000 0.03376 0.03363 2.10822 D1 -0.00006 0.00000 0.00000 -0.00004 -0.00034 -0.00039 D2 -3.14157 0.00000 0.00000 -0.00233 -0.00265 3.13897 D3 3.14157 0.00000 0.00000 0.00272 0.00210 -3.13952 D4 0.00005 0.00000 0.00000 0.00043 -0.00021 -0.00016 D5 0.00005 0.00000 0.00000 0.00285 0.00297 0.00302 D6 -3.14154 0.00000 0.00000 0.00141 0.00137 -3.14017 D7 -3.14158 0.00000 0.00000 -0.00017 0.00039 -3.14119 D8 0.00002 0.00000 0.00000 -0.00161 -0.00121 -0.00120 D9 2.12932 -0.00831 0.00000 -0.02702 -0.02894 2.10038 D10 0.00009 -0.00001 0.00000 0.03310 0.03301 0.03310 D11 -2.12970 0.00831 0.00000 0.11407 0.11649 -2.01321 D12 -1.01223 -0.00831 0.00000 -0.02413 -0.02643 -1.03866 D13 -3.14147 0.00000 0.00000 0.03599 0.03552 -3.10594 D14 1.01193 0.00831 0.00000 0.11696 0.11901 1.13094 D15 -0.00001 0.00000 0.00000 -0.00280 -0.00253 -0.00254 D16 -3.14158 0.00000 0.00000 -0.00136 -0.00124 3.14036 D17 3.14150 0.00000 0.00000 -0.00029 -0.00010 3.14140 D18 -0.00007 0.00000 0.00000 0.00115 0.00118 0.00111 D19 -2.12983 0.00739 0.00000 -0.00089 -0.00053 -2.13035 D20 -0.00018 0.00000 0.00000 -0.03584 -0.03679 -0.03698 D21 2.12933 -0.00738 0.00000 -0.09081 -0.09207 2.03726 D22 1.01184 0.00738 0.00000 -0.00330 -0.00290 1.00894 D23 3.14149 0.00000 0.00000 -0.03824 -0.03917 3.10232 D24 -1.01219 -0.00738 0.00000 -0.09321 -0.09444 -1.10663 D25 0.00008 0.00000 0.00000 0.00284 0.00277 0.00285 D26 -3.14146 0.00000 0.00000 0.00249 0.00240 -3.13906 D27 -3.14154 0.00000 0.00000 0.00140 0.00149 -3.14005 D28 0.00011 0.00000 0.00000 0.00105 0.00111 0.00123 D29 -0.00008 0.00000 0.00000 -0.00002 -0.00012 -0.00021 D30 3.14151 0.00000 0.00000 -0.00034 -0.00032 3.14120 D31 3.14145 0.00000 0.00000 0.00033 0.00025 -3.14148 D32 -0.00013 0.00000 0.00000 0.00001 0.00006 -0.00007 D33 0.00002 0.00000 0.00000 -0.00284 -0.00275 -0.00273 D34 -3.14158 0.00000 0.00000 -0.00139 -0.00115 3.14045 D35 -3.14158 0.00000 0.00000 -0.00252 -0.00256 3.13904 D36 0.00001 0.00000 0.00000 -0.00107 -0.00096 -0.00095 D37 -0.00014 0.00000 0.00000 -0.03841 -0.03808 -0.03822 D38 -1.92229 -0.00297 0.00000 -0.01707 -0.01694 -1.93923 D39 1.92225 0.00297 0.00000 -0.05050 -0.05055 1.87171 D40 -2.17753 0.00190 0.00000 -0.03355 -0.03379 -2.21131 D41 2.18351 -0.00107 0.00000 -0.01222 -0.01265 2.17086 D42 -0.25513 0.00486 0.00000 -0.04564 -0.04625 -0.30139 D43 2.17784 -0.00190 0.00000 -0.05677 -0.05576 2.12208 D44 0.25569 -0.00487 0.00000 -0.03543 -0.03462 0.22107 D45 -2.18295 0.00107 0.00000 -0.06886 -0.06823 -2.25118 D46 0.00017 0.00000 0.00000 0.03959 0.03942 0.03959 D47 1.90286 0.00415 0.00000 0.02641 0.02647 1.92933 D48 -1.90267 -0.00415 0.00000 0.04445 0.04466 -1.85800 D49 2.18872 -0.00240 0.00000 0.04006 0.03950 2.22822 D50 -2.19178 0.00176 0.00000 0.02687 0.02654 -2.16524 D51 0.28588 -0.00655 0.00000 0.04491 0.04474 0.33062 D52 -2.18822 0.00240 0.00000 0.05296 0.05253 -2.13569 D53 -0.28553 0.00656 0.00000 0.03978 0.03957 -0.24596 D54 2.19213 -0.00175 0.00000 0.05781 0.05777 2.24990 Item Value Threshold Converged? Maximum Force 0.080221 0.000450 NO RMS Force 0.013928 0.000300 NO Maximum Displacement 0.123758 0.001800 NO RMS Displacement 0.038316 0.001200 NO Predicted change in Energy= 1.142415D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014499 0.763054 -0.009138 2 6 0 0.999141 -0.656508 -0.008900 3 6 0 2.203111 -1.364189 0.005351 4 6 0 3.419672 -0.670520 0.016258 5 6 0 3.434667 0.725400 0.016383 6 6 0 2.233245 1.444847 0.005352 7 6 0 -0.290070 1.447819 -0.021835 8 6 0 -0.316722 -1.332542 -0.021124 9 1 0 2.196970 -2.452787 0.006759 10 1 0 4.356360 -1.226165 0.024963 11 1 0 4.383168 1.260757 0.025258 12 1 0 2.248700 2.533358 0.006557 13 1 0 -0.465705 2.106275 0.839118 14 1 0 -0.467562 -2.009805 0.835668 15 16 0 -2.147876 -0.068805 0.033803 16 8 0 -2.888226 -0.087236 -1.199588 17 8 0 -2.827867 -0.086997 1.301064 18 1 0 -0.482283 2.036962 -0.928417 19 1 0 -0.485781 -1.936666 -0.928190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419645 0.000000 3 C 2.436837 1.396624 0.000000 4 C 2.800114 2.420702 1.400470 0.000000 5 C 2.420596 2.800374 2.425538 1.396001 0.000000 6 C 1.396565 2.436987 2.809197 2.425387 1.400407 7 C 1.473419 2.467879 3.758201 4.272118 3.794340 8 C 2.482703 1.479414 2.520170 3.794773 4.278954 9 H 3.426387 2.159087 1.088616 2.161380 3.410697 10 H 3.889241 3.405374 2.157758 1.089129 2.158286 11 H 3.405411 3.889564 3.412241 2.158295 1.089192 12 H 2.158118 3.425913 3.897814 3.411174 2.162251 13 H 2.171355 3.240043 4.456666 4.846014 4.218603 14 H 3.255603 2.167009 2.870320 4.192338 4.835284 15 S 3.270236 3.201708 4.539814 5.599996 5.638781 16 O 4.167904 4.105293 5.385554 6.450432 6.489834 17 O 4.147649 4.084892 5.349844 6.404918 6.444357 18 H 2.169855 3.208569 4.432955 4.842326 4.237374 19 H 3.222419 2.165385 2.903337 4.212798 4.832052 6 7 8 9 10 6 C 0.000000 7 C 2.523463 0.000000 8 C 3.770533 2.780489 0.000000 9 H 3.897802 4.626112 2.752158 0.000000 10 H 3.412082 5.361128 4.674520 2.483525 0.000000 11 H 2.157882 4.677218 5.368083 4.309316 2.487066 12 H 1.088622 2.761259 4.639756 4.986413 4.310056 13 H 2.901205 1.098023 3.547912 5.344877 5.917797 14 H 4.463004 3.566789 1.102511 2.825430 4.953944 15 S 4.635318 2.398893 2.225573 4.955985 6.606409 16 O 5.479838 3.239430 3.090663 5.736752 7.435100 17 O 5.444289 3.247482 3.099261 5.702734 7.385070 18 H 2.931999 1.098147 3.493444 5.311384 5.913493 19 H 4.438381 3.509205 1.102867 2.887502 4.985945 11 12 13 14 15 11 H 0.000000 12 H 2.485120 0.000000 13 H 4.988872 2.871159 0.000000 14 H 5.906176 5.357783 4.116083 0.000000 15 S 6.665009 5.108999 2.865171 2.689595 0.000000 16 O 7.496032 5.891545 3.851807 3.701102 1.438650 17 O 7.446016 5.857776 3.256324 3.079745 1.438287 18 H 5.018427 2.928967 1.768971 4.414583 2.852074 19 H 5.902477 5.322804 4.412386 1.765468 2.678972 16 17 18 19 16 O 0.000000 17 O 2.501381 0.000000 18 H 3.220918 3.870860 0.000000 19 H 3.043976 3.725079 3.973630 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950784 0.738461 -0.017055 2 6 0 0.897629 -0.680188 -0.018852 3 6 0 2.082256 -1.419703 -0.000609 4 6 0 3.316802 -0.758698 0.016288 5 6 0 3.368964 0.636326 0.018415 6 6 0 2.187183 1.387531 0.003419 7 6 0 -0.335023 1.457746 -0.034191 8 6 0 -0.435708 -1.320918 -0.037453 9 1 0 2.047123 -2.507752 -0.000740 10 1 0 4.238317 -1.339106 0.028092 11 1 0 4.331340 1.146217 0.031953 12 1 0 2.231614 2.475242 0.006200 13 1 0 -0.496648 2.119545 0.826943 14 1 0 -0.608099 -1.995018 0.817766 15 16 0 -2.232773 -0.008928 0.011663 16 8 0 -2.968204 -0.006055 -1.224802 17 8 0 -2.918283 -0.010622 1.276077 18 1 0 -0.507699 2.052959 -0.940740 19 1 0 -0.617013 -1.919164 -0.946048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4897152 0.5385335 0.4883248 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 328.0627211591 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000645 -0.001026 0.003431 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.387226036315E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0011 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 -0.022733065 -0.008155833 0.000297015 2 6 -0.022023571 0.008876420 0.000417513 3 6 -0.000827160 -0.001272900 0.000179837 4 6 0.000189324 0.000104401 0.000007012 5 6 0.000109952 -0.000108750 0.000004914 6 6 -0.000322880 0.001077680 0.000179935 7 6 -0.039314706 -0.001490716 0.000503422 8 6 -0.047250584 -0.004664390 0.000471228 9 1 0.000189039 0.000355797 -0.000011904 10 1 -0.000337514 0.000173197 -0.000015564 11 1 -0.000302241 -0.000161427 -0.000016274 12 1 0.000110484 -0.000361134 -0.000006445 13 1 -0.002757252 -0.009802005 -0.002425677 14 1 -0.000808996 0.008002369 -0.001816817 15 16 0.116070052 0.010939201 -0.002801061 16 8 0.012209179 -0.000852369 0.011207717 17 8 0.011649286 -0.000860291 -0.011760850 18 1 -0.002933975 -0.009756491 0.003143878 19 1 -0.000915373 0.007957239 0.002442121 ------------------------------------------------------------------- Cartesian Forces: Max 0.116070052 RMS 0.018479808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073856277 RMS 0.012136118 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.02342 -0.00015 0.00271 0.00656 0.01033 Eigenvalues --- 0.01176 0.01251 0.01306 0.01804 0.02059 Eigenvalues --- 0.02120 0.02525 0.02734 0.02740 0.02954 Eigenvalues --- 0.03009 0.03131 0.03963 0.04167 0.06152 Eigenvalues --- 0.06863 0.07289 0.07640 0.08236 0.08877 Eigenvalues --- 0.10767 0.10943 0.10971 0.13480 0.14108 Eigenvalues --- 0.15031 0.15427 0.15782 0.24020 0.24126 Eigenvalues --- 0.24308 0.25226 0.25476 0.26401 0.26461 Eigenvalues --- 0.27725 0.28111 0.35691 0.35930 0.44716 Eigenvalues --- 0.46733 0.47923 0.51651 0.53666 0.54266 Eigenvalues --- 0.68750 Eigenvectors required to have negative eigenvalues: R14 R17 A31 D14 D11 1 -0.78301 -0.46734 0.16278 -0.10744 -0.10645 A30 A28 A24 A22 A26 1 0.10405 0.10259 0.10240 0.09478 -0.07921 RFO step: Lambda0=8.469935928D-02 Lambda=-5.03176042D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.04275718 RMS(Int)= 0.00421920 Iteration 2 RMS(Cart)= 0.00565104 RMS(Int)= 0.00096041 Iteration 3 RMS(Cart)= 0.00001133 RMS(Int)= 0.00096038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68274 0.00548 0.00000 0.00015 0.00046 2.68320 R2 2.63913 0.00039 0.00000 0.00649 0.00650 2.64563 R3 2.78436 -0.01489 0.00000 -0.02760 -0.02727 2.75708 R4 2.63924 0.00015 0.00000 0.00691 0.00689 2.64613 R5 2.79569 -0.01443 0.00000 -0.01470 -0.01471 2.78098 R6 2.64650 -0.00052 0.00000 -0.00390 -0.00391 2.64259 R7 2.05719 -0.00036 0.00000 0.00052 0.00052 2.05771 R8 2.63806 -0.00103 0.00000 0.00100 0.00101 2.63907 R9 2.05816 -0.00038 0.00000 -0.00041 -0.00041 2.05775 R10 2.64639 -0.00053 0.00000 -0.00402 -0.00400 2.64238 R11 2.05827 -0.00034 0.00000 -0.00034 -0.00034 2.05793 R12 2.05720 -0.00036 0.00000 0.00048 0.00048 2.05768 R13 2.07496 -0.00734 0.00000 -0.01959 -0.01959 2.05537 R14 4.53325 -0.07386 0.00000 0.24270 0.24259 4.77584 R15 2.07520 -0.00732 0.00000 -0.01970 -0.01970 2.05549 R16 2.08344 -0.00622 0.00000 -0.00957 -0.00957 2.07388 R17 4.20572 -0.07267 0.00000 -0.00016 -0.00044 4.20528 R18 2.08412 -0.00623 0.00000 -0.00948 -0.00948 2.07463 R19 2.71865 -0.01588 0.00000 -0.01074 -0.01074 2.70791 R20 2.71797 -0.01586 0.00000 -0.01152 -0.01152 2.70645 A1 2.09163 -0.00150 0.00000 -0.00403 -0.00414 2.08749 A2 2.04333 0.00849 0.00000 0.02474 0.02493 2.06826 A3 2.14823 -0.00700 0.00000 -0.02072 -0.02081 2.12741 A4 2.09134 -0.00124 0.00000 -0.00593 -0.00587 2.08547 A5 2.05619 0.00882 0.00000 0.04085 0.04071 2.09690 A6 2.13565 -0.00759 0.00000 -0.03493 -0.03485 2.10080 A7 2.09203 0.00111 0.00000 0.00809 0.00807 2.10010 A8 2.09653 -0.00036 0.00000 -0.00502 -0.00501 2.09153 A9 2.09462 -0.00075 0.00000 -0.00308 -0.00306 2.09155 A10 2.09973 0.00022 0.00000 -0.00262 -0.00261 2.09712 A11 2.08801 -0.00014 0.00000 0.00183 0.00183 2.08984 A12 2.09544 -0.00009 0.00000 0.00079 0.00078 2.09622 A13 2.09959 0.00024 0.00000 -0.00307 -0.00303 2.09656 A14 2.09537 -0.00011 0.00000 0.00086 0.00084 2.09621 A15 2.08822 -0.00013 0.00000 0.00221 0.00219 2.09042 A16 2.09203 0.00116 0.00000 0.00753 0.00755 2.09959 A17 2.09502 -0.00046 0.00000 -0.00654 -0.00655 2.08847 A18 2.09613 -0.00070 0.00000 -0.00100 -0.00101 2.09512 A19 1.99716 0.00830 0.00000 0.04665 0.04304 2.04020 A20 1.97325 -0.02499 0.00000 -0.06200 -0.06170 1.91155 A21 1.99481 0.00841 0.00000 0.04725 0.04187 2.03668 A22 1.81014 0.00404 0.00000 -0.04019 -0.03897 1.77117 A23 1.87297 0.00026 0.00000 0.05568 0.05144 1.92441 A24 1.79545 0.00365 0.00000 -0.06219 -0.06168 1.73378 A25 1.97793 0.00790 0.00000 0.02000 0.02002 1.99794 A26 2.06252 -0.02758 0.00000 -0.00301 -0.00378 2.05874 A27 1.97518 0.00789 0.00000 0.02068 0.01993 1.99511 A28 1.78960 0.00683 0.00000 -0.03157 -0.03197 1.75763 A29 1.85635 -0.00010 0.00000 0.03400 0.03254 1.88889 A30 1.77748 0.00646 0.00000 -0.04523 -0.04415 1.73333 A31 1.28827 0.03523 0.00000 -0.00346 -0.00479 1.28349 A32 1.96791 -0.00966 0.00000 -0.01185 -0.01138 1.95652 A33 1.97640 -0.00966 0.00000 0.00027 0.00017 1.97657 A34 1.97684 -0.01025 0.00000 -0.02219 -0.02166 1.95518 A35 1.98620 -0.01015 0.00000 -0.01019 -0.01022 1.97597 A36 2.10822 0.01123 0.00000 0.03073 0.03047 2.13868 D1 -0.00039 0.00002 0.00000 -0.00082 -0.00124 -0.00164 D2 3.13897 -0.00003 0.00000 -0.00470 -0.00524 3.13373 D3 -3.13952 0.00011 0.00000 0.00342 0.00257 -3.13695 D4 -0.00016 0.00007 0.00000 -0.00047 -0.00142 -0.00158 D5 0.00302 0.00001 0.00000 0.00435 0.00454 0.00756 D6 -3.14017 0.00001 0.00000 0.00174 0.00170 -3.13846 D7 -3.14119 -0.00006 0.00000 -0.00009 0.00066 -3.14054 D8 -0.00120 -0.00007 0.00000 -0.00270 -0.00218 -0.00337 D9 2.10038 -0.00733 0.00000 -0.02754 -0.02936 2.07102 D10 0.03310 -0.00004 0.00000 0.03773 0.03738 0.07048 D11 -2.01321 0.00736 0.00000 0.13050 0.13283 -1.88038 D12 -1.03866 -0.00724 0.00000 -0.02318 -0.02548 -1.06414 D13 -3.10594 0.00005 0.00000 0.04208 0.04126 -3.06468 D14 1.13094 0.00745 0.00000 0.13485 0.13671 1.26765 D15 -0.00254 -0.00003 0.00000 -0.00326 -0.00288 -0.00542 D16 3.14036 0.00000 0.00000 -0.00121 -0.00106 3.13930 D17 3.14140 -0.00001 0.00000 0.00070 0.00102 -3.14077 D18 0.00111 0.00002 0.00000 0.00276 0.00285 0.00395 D19 -2.13035 0.00594 0.00000 -0.01559 -0.01561 -2.14596 D20 -0.03698 0.00006 0.00000 -0.04462 -0.04591 -0.08289 D21 2.03726 -0.00597 0.00000 -0.09181 -0.09287 1.94439 D22 1.00894 0.00590 0.00000 -0.01954 -0.01960 0.98935 D23 3.10232 0.00002 0.00000 -0.04857 -0.04990 3.05242 D24 -1.10663 -0.00600 0.00000 -0.09576 -0.09685 -1.20349 D25 0.00285 0.00003 0.00000 0.00383 0.00376 0.00660 D26 -3.13906 0.00003 0.00000 0.00355 0.00341 -3.13565 D27 -3.14005 0.00000 0.00000 0.00178 0.00193 -3.13812 D28 0.00123 0.00000 0.00000 0.00149 0.00159 0.00281 D29 -0.00021 0.00001 0.00000 -0.00029 -0.00045 -0.00065 D30 3.14120 0.00000 0.00000 -0.00027 -0.00025 3.14094 D31 -3.14148 0.00001 0.00000 0.00000 -0.00010 -3.14158 D32 -0.00007 -0.00001 0.00000 0.00002 0.00009 0.00001 D33 -0.00273 -0.00003 0.00000 -0.00382 -0.00372 -0.00645 D34 3.14045 -0.00003 0.00000 -0.00120 -0.00087 3.13959 D35 3.13904 -0.00002 0.00000 -0.00383 -0.00391 3.13514 D36 -0.00095 -0.00002 0.00000 -0.00122 -0.00106 -0.00201 D37 -0.03822 -0.00035 0.00000 -0.04396 -0.04358 -0.08180 D38 -1.93923 -0.00279 0.00000 -0.02037 -0.02019 -1.95942 D39 1.87171 0.00244 0.00000 -0.05642 -0.05655 1.81516 D40 -2.21131 0.00135 0.00000 -0.03761 -0.03780 -2.24911 D41 2.17086 -0.00110 0.00000 -0.01402 -0.01441 2.15645 D42 -0.30139 0.00413 0.00000 -0.05008 -0.05076 -0.35215 D43 2.12208 -0.00162 0.00000 -0.06224 -0.06107 2.06101 D44 0.22107 -0.00406 0.00000 -0.03865 -0.03768 0.18339 D45 -2.25118 0.00117 0.00000 -0.07471 -0.07404 -2.32521 D46 0.03959 0.00022 0.00000 0.04612 0.04585 0.08545 D47 1.92933 0.00385 0.00000 0.03547 0.03546 1.96478 D48 -1.85800 -0.00365 0.00000 0.04549 0.04573 -1.81227 D49 2.22822 -0.00189 0.00000 0.04461 0.04387 2.27209 D50 -2.16524 0.00173 0.00000 0.03396 0.03348 -2.13176 D51 0.33062 -0.00576 0.00000 0.04398 0.04375 0.37437 D52 -2.13569 0.00210 0.00000 0.05720 0.05675 -2.07894 D53 -0.24596 0.00572 0.00000 0.04655 0.04635 -0.19961 D54 2.24990 -0.00177 0.00000 0.05657 0.05663 2.30653 Item Value Threshold Converged? Maximum Force 0.073856 0.000450 NO RMS Force 0.012136 0.000300 NO Maximum Displacement 0.141543 0.001800 NO RMS Displacement 0.045872 0.001200 NO Predicted change in Energy= 1.029327D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019124 0.790236 -0.023204 2 6 0 0.982692 -0.629186 -0.022432 3 6 0 2.183030 -1.349490 0.010799 4 6 0 3.409195 -0.677642 0.036463 5 6 0 3.444331 0.718450 0.037072 6 6 0 2.253216 1.450424 0.011224 7 6 0 -0.244421 1.519109 -0.052191 8 6 0 -0.308205 -1.335312 -0.048411 9 1 0 2.161621 -2.438167 0.013729 10 1 0 4.336964 -1.247355 0.056604 11 1 0 4.399677 1.240787 0.057680 12 1 0 2.282141 2.538913 0.013623 13 1 0 -0.457121 2.168876 0.793713 14 1 0 -0.463728 -2.029273 0.787427 15 16 0 -2.166390 -0.117054 0.074567 16 8 0 -2.918897 -0.160269 -1.144141 17 8 0 -2.786489 -0.161899 1.364776 18 1 0 -0.499074 2.018650 -0.984256 19 1 0 -0.510223 -1.873547 -0.983700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419890 0.000000 3 C 2.436034 1.400269 0.000000 4 C 2.805471 2.427701 1.398399 0.000000 5 C 2.427018 2.807015 2.422385 1.396534 0.000000 6 C 1.400006 2.437241 2.800794 2.421898 1.398288 7 C 1.458986 2.474240 3.758370 4.264092 3.775701 8 C 2.506071 1.471633 2.491978 3.776082 4.278641 9 H 3.424799 2.159536 1.088891 2.157870 3.407362 10 H 3.894382 3.411674 2.156841 1.088914 2.159065 11 H 3.411404 3.896025 3.409584 2.159138 1.089012 12 H 2.157415 3.424430 3.889667 3.408372 2.159936 13 H 2.178830 3.250893 4.467913 4.860503 4.230552 14 H 3.287188 2.169849 2.840877 4.170178 4.835901 15 S 3.313643 3.191928 4.521108 5.603825 5.672712 16 O 4.203328 4.086625 5.364493 6.458037 6.531316 17 O 4.161218 4.043442 5.285806 6.357429 6.431246 18 H 2.176590 3.183044 4.419070 4.856585 4.275988 19 H 3.218260 2.168240 2.918437 4.222885 4.837243 6 7 8 9 10 6 C 0.000000 7 C 2.499385 0.000000 8 C 3.784806 2.855137 0.000000 9 H 3.889670 4.631783 2.705585 0.000000 10 H 3.409116 5.352966 4.647188 2.480320 0.000000 11 H 2.157174 4.653728 5.367653 4.306452 2.488932 12 H 1.088876 2.725407 4.660833 4.978539 4.308128 13 H 2.911080 1.087654 3.607033 5.356401 5.932724 14 H 4.482473 3.652953 1.097449 2.767356 4.918551 15 S 4.689767 2.527264 2.225338 4.911511 6.600872 16 O 5.538949 3.341480 3.065463 5.686928 7.434451 17 O 5.461713 3.360906 3.084784 5.611641 7.323463 18 H 2.981436 1.087719 3.487305 5.285687 5.927684 19 H 4.435679 3.528240 1.097850 2.907303 4.996956 11 12 13 14 15 11 H 0.000000 12 H 2.484156 0.000000 13 H 4.999158 2.872111 0.000000 14 H 5.905805 5.385805 4.198159 0.000000 15 S 6.705017 5.181438 2.943510 2.657782 0.000000 16 O 7.547772 5.973006 3.903913 3.640328 1.432964 17 O 7.437540 5.900085 3.344336 3.035727 1.432192 18 H 5.068379 3.000266 1.784797 4.418799 2.909000 19 H 5.906832 5.316179 4.416243 1.778568 2.635922 16 17 18 19 16 O 0.000000 17 O 2.512410 0.000000 18 H 3.260183 3.937640 0.000000 19 H 2.960198 3.691405 3.892213 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969641 0.762241 -0.037597 2 6 0 0.871706 -0.654246 -0.045458 3 6 0 2.039339 -1.426137 -0.005826 4 6 0 3.293191 -0.808289 0.034617 5 6 0 3.388808 0.584938 0.043711 6 6 0 2.230828 1.368048 0.011611 7 6 0 -0.260804 1.545413 -0.073495 8 6 0 -0.448298 -1.303529 -0.086990 9 1 0 1.970731 -2.512859 -0.009459 10 1 0 4.195170 -1.417832 0.059630 11 1 0 4.365672 1.065201 0.075826 12 1 0 2.306888 2.454227 0.020639 13 1 0 -0.452819 2.199167 0.774284 14 1 0 -0.641351 -1.994643 0.743363 15 16 0 -2.252966 -0.006463 0.026674 16 8 0 -2.995527 -0.010316 -1.198876 17 8 0 -2.886132 -0.031403 1.311062 18 1 0 -0.485077 2.060621 -1.004835 19 1 0 -0.664946 -1.827369 -1.027165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4519497 0.5369955 0.4862913 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 327.6946732412 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002313 -0.001237 0.004727 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.486588133060E-01 A.U. after 19 cycles NFock= 18 Conv=0.29D-08 -V/T= 1.0014 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 -0.016442489 -0.007098431 0.000305975 2 6 -0.016438873 0.006285436 0.000568062 3 6 -0.000047580 -0.000833382 0.000662714 4 6 0.000032224 -0.000175216 0.000028117 5 6 -0.000044292 0.000210519 0.000013781 6 6 0.000224657 0.000817686 0.000675043 7 6 -0.037984643 -0.007848148 0.001281933 8 6 -0.049201637 0.001380986 0.001466129 9 1 0.000155563 0.000226312 -0.000043201 10 1 -0.000208436 0.000137517 -0.000061070 11 1 -0.000208484 -0.000119248 -0.000051184 12 1 0.000109136 -0.000233288 -0.000021205 13 1 -0.001469298 -0.006706911 -0.000781557 14 1 0.000763959 0.005258338 -0.000922082 15 16 0.106858895 0.011969716 -0.005692130 16 8 0.008338730 -0.000754512 0.007427968 17 8 0.007514167 -0.000780024 -0.008179345 18 1 -0.002299031 -0.007303990 0.001753392 19 1 0.000347430 0.005566639 0.001568660 ------------------------------------------------------------------- Cartesian Forces: Max 0.106858895 RMS 0.017055304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065834534 RMS 0.010364106 Search for a saddle point. Step number 3 out of a maximum of 114 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 --- -0.03122 0.00049 0.00271 0.00637 0.01032 Eigenvalues --- 0.01175 0.01251 0.01304 0.01801 0.02051 Eigenvalues --- 0.02119 0.02522 0.02734 0.02740 0.03005 Eigenvalues --- 0.03011 0.03140 0.03951 0.04161 0.06118 Eigenvalues --- 0.06736 0.07269 0.07617 0.08232 0.08874 Eigenvalues --- 0.10767 0.10943 0.10971 0.13430 0.14035 Eigenvalues --- 0.15023 0.15418 0.15774 0.24019 0.24125 Eigenvalues --- 0.24291 0.25210 0.25467 0.26401 0.26459 Eigenvalues --- 0.27725 0.28110 0.35588 0.35912 0.44716 Eigenvalues --- 0.46696 0.47922 0.51648 0.53663 0.54263 Eigenvalues --- 0.68740 Eigenvectors required to have negative eigenvalues: R14 R17 A31 D14 D11 1 0.79792 0.42883 -0.15896 0.13630 0.13309 A24 A30 A28 A22 A26 1 -0.10821 -0.09997 -0.09733 -0.08430 0.08350 RFO step: Lambda0=6.983051284D-02 Lambda=-4.36503747D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.03551775 RMS(Int)= 0.00517246 Iteration 2 RMS(Cart)= 0.00723062 RMS(Int)= 0.00087402 Iteration 3 RMS(Cart)= 0.00001727 RMS(Int)= 0.00087396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68320 0.00429 0.00000 0.00041 0.00080 2.68400 R2 2.64563 0.00070 0.00000 0.00675 0.00677 2.65240 R3 2.75708 -0.00917 0.00000 -0.02173 -0.02141 2.73567 R4 2.64613 0.00059 0.00000 0.00753 0.00754 2.65366 R5 2.78098 -0.00992 0.00000 -0.00941 -0.00935 2.77163 R6 2.64259 -0.00047 0.00000 -0.00443 -0.00446 2.63813 R7 2.05771 -0.00023 0.00000 0.00070 0.00070 2.05841 R8 2.63907 -0.00060 0.00000 0.00168 0.00165 2.64072 R9 2.05775 -0.00025 0.00000 -0.00021 -0.00021 2.05754 R10 2.64238 -0.00057 0.00000 -0.00456 -0.00456 2.63782 R11 2.05793 -0.00024 0.00000 -0.00026 -0.00026 2.05768 R12 2.05768 -0.00023 0.00000 0.00057 0.00057 2.05825 R13 2.05537 -0.00433 0.00000 -0.01416 -0.01416 2.04120 R14 4.77584 -0.06511 0.00000 0.25448 0.25432 5.03016 R15 2.05549 -0.00432 0.00000 -0.01556 -0.01556 2.03993 R16 2.07388 -0.00414 0.00000 -0.00475 -0.00475 2.06913 R17 4.20528 -0.06583 0.00000 -0.04151 -0.04179 4.16349 R18 2.07463 -0.00413 0.00000 -0.00584 -0.00584 2.06879 R19 2.70791 -0.01067 0.00000 -0.00715 -0.00715 2.70076 R20 2.70645 -0.01060 0.00000 -0.00747 -0.00747 2.69898 A1 2.08749 -0.00113 0.00000 -0.00270 -0.00283 2.08466 A2 2.06826 0.00639 0.00000 0.02093 0.02133 2.08959 A3 2.12741 -0.00526 0.00000 -0.01825 -0.01853 2.10889 A4 2.08547 -0.00111 0.00000 -0.00695 -0.00695 2.07852 A5 2.09690 0.00636 0.00000 0.03829 0.03843 2.13533 A6 2.10080 -0.00526 0.00000 -0.03136 -0.03151 2.06929 A7 2.10010 0.00092 0.00000 0.00813 0.00817 2.10827 A8 2.09153 -0.00031 0.00000 -0.00496 -0.00498 2.08655 A9 2.09155 -0.00061 0.00000 -0.00318 -0.00320 2.08836 A10 2.09712 0.00020 0.00000 -0.00217 -0.00217 2.09495 A11 2.08984 -0.00009 0.00000 0.00191 0.00191 2.09175 A12 2.09622 -0.00011 0.00000 0.00026 0.00026 2.09649 A13 2.09656 0.00019 0.00000 -0.00306 -0.00304 2.09352 A14 2.09621 -0.00010 0.00000 0.00057 0.00056 2.09677 A15 2.09042 -0.00009 0.00000 0.00248 0.00247 2.09289 A16 2.09959 0.00093 0.00000 0.00671 0.00678 2.10637 A17 2.08847 -0.00035 0.00000 -0.00604 -0.00607 2.08240 A18 2.09512 -0.00058 0.00000 -0.00069 -0.00072 2.09439 A19 2.04020 0.00485 0.00000 0.03374 0.02973 2.06993 A20 1.91155 -0.01992 0.00000 -0.06464 -0.06403 1.84751 A21 2.03668 0.00535 0.00000 0.04219 0.03671 2.07339 A22 1.77117 0.00423 0.00000 -0.03531 -0.03459 1.73657 A23 1.92441 0.00018 0.00000 0.04659 0.04261 1.96702 A24 1.73378 0.00323 0.00000 -0.05928 -0.05853 1.67525 A25 1.99794 0.00471 0.00000 0.00620 0.00633 2.00427 A26 2.05874 -0.02201 0.00000 0.00741 0.00694 2.06567 A27 1.99511 0.00491 0.00000 0.01429 0.01409 2.00920 A28 1.75763 0.00687 0.00000 -0.02741 -0.02766 1.72998 A29 1.88889 -0.00002 0.00000 0.02579 0.02499 1.91387 A30 1.73333 0.00620 0.00000 -0.03287 -0.03226 1.70107 A31 1.28349 0.02907 0.00000 -0.00531 -0.00647 1.27702 A32 1.95652 -0.00734 0.00000 -0.00773 -0.00748 1.94904 A33 1.97657 -0.00724 0.00000 0.00412 0.00406 1.98063 A34 1.95518 -0.00834 0.00000 -0.02133 -0.02092 1.93426 A35 1.97597 -0.00810 0.00000 -0.01198 -0.01195 1.96402 A36 2.13868 0.00847 0.00000 0.02635 0.02600 2.16468 D1 -0.00164 0.00003 0.00000 -0.00139 -0.00159 -0.00323 D2 3.13373 -0.00006 0.00000 -0.00585 -0.00613 3.12760 D3 -3.13695 0.00024 0.00000 0.00353 0.00310 -3.13385 D4 -0.00158 0.00015 0.00000 -0.00093 -0.00143 -0.00302 D5 0.00756 0.00005 0.00000 0.00418 0.00425 0.01181 D6 -3.13846 0.00002 0.00000 0.00119 0.00115 -3.13731 D7 -3.14054 -0.00012 0.00000 -0.00077 -0.00035 -3.14088 D8 -0.00337 -0.00015 0.00000 -0.00376 -0.00344 -0.00682 D9 2.07102 -0.00591 0.00000 -0.05368 -0.05502 2.01600 D10 0.07048 0.00000 0.00000 0.01716 0.01692 0.08740 D11 -1.88038 0.00641 0.00000 0.11154 0.11341 -1.76697 D12 -1.06414 -0.00571 0.00000 -0.04871 -0.05032 -1.11446 D13 -3.06468 0.00020 0.00000 0.02214 0.02162 -3.04306 D14 1.26765 0.00661 0.00000 0.11652 0.11811 1.38576 D15 -0.00542 -0.00009 0.00000 -0.00230 -0.00209 -0.00751 D16 3.13930 0.00000 0.00000 -0.00004 0.00006 3.13936 D17 -3.14077 -0.00003 0.00000 0.00192 0.00202 -3.13875 D18 0.00395 0.00006 0.00000 0.00418 0.00417 0.00812 D19 -2.14596 0.00406 0.00000 -0.00015 -0.00024 -2.14620 D20 -0.08289 -0.00005 0.00000 -0.02699 -0.02771 -0.11060 D21 1.94439 -0.00441 0.00000 -0.05460 -0.05510 1.88929 D22 0.98935 0.00398 0.00000 -0.00457 -0.00467 0.98468 D23 3.05242 -0.00013 0.00000 -0.03140 -0.03214 3.02028 D24 -1.20349 -0.00449 0.00000 -0.05901 -0.05952 -1.26301 D25 0.00660 0.00007 0.00000 0.00326 0.00320 0.00980 D26 -3.13565 0.00009 0.00000 0.00347 0.00340 -3.13225 D27 -3.13812 -0.00002 0.00000 0.00100 0.00104 -3.13708 D28 0.00281 0.00000 0.00000 0.00121 0.00124 0.00406 D29 -0.00065 0.00001 0.00000 -0.00046 -0.00054 -0.00119 D30 3.14094 0.00000 0.00000 0.00012 0.00014 3.14109 D31 -3.14158 0.00000 0.00000 -0.00067 -0.00074 3.14087 D32 0.00001 -0.00002 0.00000 -0.00009 -0.00006 -0.00004 D33 -0.00645 -0.00008 0.00000 -0.00327 -0.00320 -0.00965 D34 3.13959 -0.00005 0.00000 -0.00026 -0.00007 3.13952 D35 3.13514 -0.00006 0.00000 -0.00385 -0.00387 3.13126 D36 -0.00201 -0.00004 0.00000 -0.00083 -0.00075 -0.00276 D37 -0.08180 -0.00077 0.00000 -0.02146 -0.02132 -0.10311 D38 -1.95942 -0.00264 0.00000 0.00225 0.00228 -1.95714 D39 1.81516 0.00179 0.00000 -0.03722 -0.03750 1.77766 D40 -2.24911 0.00085 0.00000 -0.00941 -0.00960 -2.25871 D41 2.15645 -0.00101 0.00000 0.01430 0.01400 2.17045 D42 -0.35215 0.00342 0.00000 -0.02516 -0.02578 -0.37793 D43 2.06101 -0.00140 0.00000 -0.03194 -0.03087 2.03014 D44 0.18339 -0.00326 0.00000 -0.00823 -0.00727 0.17612 D45 -2.32521 0.00116 0.00000 -0.04769 -0.04705 -2.37227 D46 0.08545 0.00050 0.00000 0.02387 0.02364 0.10909 D47 1.96478 0.00359 0.00000 0.01752 0.01740 1.98219 D48 -1.81227 -0.00313 0.00000 0.01921 0.01935 -1.79292 D49 2.27209 -0.00142 0.00000 0.01484 0.01435 2.28644 D50 -2.13176 0.00167 0.00000 0.00850 0.00811 -2.12365 D51 0.37437 -0.00505 0.00000 0.01018 0.01006 0.38443 D52 -2.07894 0.00190 0.00000 0.02641 0.02624 -2.05271 D53 -0.19961 0.00499 0.00000 0.02006 0.02000 -0.17961 D54 2.30653 -0.00174 0.00000 0.02175 0.02194 2.32847 Item Value Threshold Converged? Maximum Force 0.065835 0.000450 NO RMS Force 0.010364 0.000300 NO Maximum Displacement 0.175032 0.001800 NO RMS Displacement 0.040515 0.001200 NO Predicted change in Energy= 8.659039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025516 0.822082 -0.035353 2 6 0 0.963171 -0.596860 -0.032969 3 6 0 2.158288 -1.332685 0.013898 4 6 0 3.394958 -0.685876 0.048710 5 6 0 3.454230 0.710273 0.048980 6 6 0 2.275945 1.457813 0.012974 7 6 0 -0.198389 1.594281 -0.073664 8 6 0 -0.308762 -1.326490 -0.064487 9 1 0 2.119131 -2.421236 0.018166 10 1 0 4.312327 -1.271691 0.076061 11 1 0 4.417866 1.216528 0.076582 12 1 0 2.321139 2.546050 0.015112 13 1 0 -0.442899 2.218072 0.773591 14 1 0 -0.460738 -2.021982 0.767425 15 16 0 -2.180024 -0.174745 0.096901 16 8 0 -2.928185 -0.248018 -1.118598 17 8 0 -2.761156 -0.254521 1.399125 18 1 0 -0.512393 2.024856 -1.012435 19 1 0 -0.532581 -1.829601 -1.010679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420313 0.000000 3 C 2.434876 1.404258 0.000000 4 C 2.809850 2.434786 1.396040 0.000000 5 C 2.432748 2.814372 2.419582 1.397406 0.000000 6 C 1.403589 2.438682 2.792978 2.418444 1.395875 7 C 1.447655 2.480318 3.758820 4.257492 3.760072 8 C 2.529330 1.466685 2.468303 3.760418 4.280349 9 H 3.423151 2.160371 1.089263 2.154099 3.404378 10 H 3.898644 3.418206 2.155799 1.088804 2.159918 11 H 3.417039 3.903242 3.407068 2.160152 1.088876 12 H 2.157140 3.424072 3.882153 3.405812 2.157572 13 H 2.181611 3.248294 4.466676 4.866982 4.241007 14 H 3.307885 2.167745 2.811091 4.143443 4.827873 15 S 3.359560 3.174070 4.490954 5.598572 5.703540 16 O 4.236778 4.054988 5.322711 6.444879 6.558718 17 O 4.189950 4.004834 5.223238 6.317232 6.433097 18 H 2.183236 3.163864 4.411234 4.872524 4.311476 19 H 3.226507 2.170908 2.921893 4.225633 4.844430 6 7 8 9 10 6 C 0.000000 7 C 2.479609 0.000000 8 C 3.799876 2.922871 0.000000 9 H 3.882221 4.637209 2.664575 0.000000 10 H 3.406028 5.346287 4.623551 2.476877 0.000000 11 H 2.156406 4.634122 5.369158 4.303594 2.490456 12 H 1.089177 2.694767 4.681803 4.971392 4.306238 13 H 2.923807 1.080159 3.644762 5.353302 5.939459 14 H 4.490836 3.722045 1.094935 2.715974 4.880889 15 S 4.746362 2.661846 2.203222 4.851356 6.584402 16 O 5.592252 3.455103 3.022520 5.611640 7.409462 17 O 5.497807 3.486395 3.050494 5.515332 7.267688 18 H 3.024538 1.079483 3.488781 5.268281 5.943902 19 H 4.443284 3.565480 1.094757 2.905190 4.996540 11 12 13 14 15 11 H 0.000000 12 H 2.483479 0.000000 13 H 5.011582 2.884921 0.000000 14 H 5.896269 5.401086 4.240096 0.000000 15 S 6.743012 5.260217 3.033329 2.611098 0.000000 16 O 7.585368 6.053719 3.979777 3.576636 1.429179 17 O 7.446573 5.965602 3.446640 2.968987 1.428239 18 H 5.113394 3.058824 1.797791 4.421252 2.974872 19 H 5.913372 5.323747 4.424401 1.789923 2.584444 16 17 18 19 16 O 0.000000 17 O 2.523266 0.000000 18 H 3.318626 4.008506 0.000000 19 H 2.872624 3.640683 3.854510 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994331 0.789342 -0.048396 2 6 0 0.841559 -0.622635 -0.064814 3 6 0 1.986665 -1.433883 -0.014332 4 6 0 3.261591 -0.867938 0.042210 5 6 0 3.409811 0.521459 0.060957 6 6 0 2.282122 1.343190 0.021667 7 6 0 -0.177282 1.638626 -0.090174 8 6 0 -0.473878 -1.269010 -0.119505 9 1 0 1.878089 -2.517674 -0.024394 10 1 0 4.139333 -1.511499 0.072070 11 1 0 4.403395 0.964692 0.105520 12 1 0 2.396627 2.426205 0.038196 13 1 0 -0.391382 2.266520 0.762265 14 1 0 -0.679632 -1.963335 0.701752 15 16 0 -2.269604 -0.001999 0.036184 16 8 0 -3.006656 -0.012631 -1.188231 17 8 0 -2.869822 -0.060140 1.330874 18 1 0 -0.452181 2.099678 -1.026734 19 1 0 -0.718266 -1.745341 -1.074427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4158031 0.5359007 0.4846165 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 327.4026554744 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.003854 -0.000609 0.005836 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.571240090964E-01 A.U. after 19 cycles NFock= 18 Conv=0.42D-08 -V/T= 1.0017 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 -0.011584367 -0.006407258 -0.000092869 2 6 -0.011784251 0.004089620 0.000120660 3 6 0.000361999 -0.000548793 0.001142752 4 6 -0.000030728 -0.000348128 0.000051257 5 6 -0.000104316 0.000434192 0.000020447 6 6 0.000459330 0.000660845 0.001236348 7 6 -0.034332861 -0.011554132 0.001987176 8 6 -0.049244988 0.005507137 0.002542624 9 1 0.000130883 0.000125916 -0.000060963 10 1 -0.000109520 0.000103937 -0.000097744 11 1 -0.000138997 -0.000084285 -0.000081941 12 1 0.000113352 -0.000134634 -0.000031863 13 1 -0.000529530 -0.003813293 0.000117027 14 1 0.002086940 0.002717332 -0.000732509 15 16 0.095228723 0.012761773 -0.006577052 16 8 0.005266992 -0.000746870 0.004832334 17 8 0.004743991 -0.000827073 -0.005388315 18 1 -0.002066976 -0.005638900 0.000364434 19 1 0.001534325 0.003702615 0.000648197 ------------------------------------------------------------------- Cartesian Forces: Max 0.095228723 RMS 0.015430430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058241789 RMS 0.008733062 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03794 0.00072 0.00270 0.00674 0.01031 Eigenvalues --- 0.01175 0.01251 0.01299 0.01796 0.02038 Eigenvalues --- 0.02118 0.02516 0.02734 0.02740 0.03009 Eigenvalues --- 0.03048 0.03198 0.03934 0.04151 0.06051 Eigenvalues --- 0.06534 0.07242 0.07602 0.08251 0.08870 Eigenvalues --- 0.10766 0.10943 0.10970 0.13360 0.13937 Eigenvalues --- 0.15013 0.15406 0.15765 0.24017 0.24125 Eigenvalues --- 0.24266 0.25184 0.25455 0.26400 0.26456 Eigenvalues --- 0.27725 0.28110 0.35461 0.35895 0.44716 Eigenvalues --- 0.46651 0.47919 0.51644 0.53661 0.54259 Eigenvalues --- 0.68729 Eigenvectors required to have negative eigenvalues: R14 R17 A31 D14 D11 1 0.80763 0.41012 -0.15766 0.15182 0.14761 A24 A30 A28 A26 D24 1 -0.11285 -0.09331 -0.09142 0.08642 -0.08057 RFO step: Lambda0=5.599797175D-02 Lambda=-3.65556307D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.03968782 RMS(Int)= 0.00539169 Iteration 2 RMS(Cart)= 0.00754112 RMS(Int)= 0.00081106 Iteration 3 RMS(Cart)= 0.00001861 RMS(Int)= 0.00081098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68400 0.00315 0.00000 0.00041 0.00085 2.68485 R2 2.65240 0.00084 0.00000 0.00709 0.00712 2.65951 R3 2.73567 -0.00501 0.00000 -0.01557 -0.01527 2.72040 R4 2.65366 0.00082 0.00000 0.00822 0.00823 2.66190 R5 2.77163 -0.00672 0.00000 -0.00510 -0.00495 2.76668 R6 2.63813 -0.00035 0.00000 -0.00480 -0.00483 2.63331 R7 2.05841 -0.00013 0.00000 0.00087 0.00087 2.05927 R8 2.64072 -0.00025 0.00000 0.00250 0.00247 2.64319 R9 2.05754 -0.00015 0.00000 -0.00001 -0.00001 2.05753 R10 2.63782 -0.00053 0.00000 -0.00502 -0.00503 2.63280 R11 2.05768 -0.00016 0.00000 -0.00022 -0.00022 2.05745 R12 2.05825 -0.00013 0.00000 0.00062 0.00062 2.05886 R13 2.04120 -0.00199 0.00000 -0.00750 -0.00750 2.03370 R14 5.03016 -0.05568 0.00000 0.25760 0.25735 5.28751 R15 2.03993 -0.00196 0.00000 -0.00930 -0.00930 2.03063 R16 2.06913 -0.00257 0.00000 -0.00066 -0.00066 2.06847 R17 4.16349 -0.05824 0.00000 -0.07534 -0.07558 4.08791 R18 2.06879 -0.00258 0.00000 -0.00207 -0.00207 2.06672 R19 2.70076 -0.00683 0.00000 -0.00367 -0.00367 2.69709 R20 2.69898 -0.00680 0.00000 -0.00427 -0.00427 2.69471 A1 2.08466 -0.00079 0.00000 -0.00096 -0.00108 2.08358 A2 2.08959 0.00476 0.00000 0.01833 0.01870 2.10829 A3 2.10889 -0.00397 0.00000 -0.01745 -0.01771 2.09118 A4 2.07852 -0.00092 0.00000 -0.00816 -0.00818 2.07034 A5 2.13533 0.00432 0.00000 0.03468 0.03489 2.17022 A6 2.06929 -0.00340 0.00000 -0.02659 -0.02678 2.04251 A7 2.10827 0.00071 0.00000 0.00813 0.00817 2.11644 A8 2.08655 -0.00023 0.00000 -0.00482 -0.00485 2.08170 A9 2.08836 -0.00048 0.00000 -0.00332 -0.00335 2.08501 A10 2.09495 0.00016 0.00000 -0.00164 -0.00164 2.09331 A11 2.09175 -0.00005 0.00000 0.00193 0.00193 2.09368 A12 2.09649 -0.00011 0.00000 -0.00029 -0.00029 2.09620 A13 2.09352 0.00014 0.00000 -0.00309 -0.00307 2.09046 A14 2.09677 -0.00008 0.00000 0.00034 0.00033 2.09711 A15 2.09289 -0.00006 0.00000 0.00274 0.00273 2.09562 A16 2.10637 0.00070 0.00000 0.00563 0.00569 2.11206 A17 2.08240 -0.00023 0.00000 -0.00508 -0.00512 2.07728 A18 2.09439 -0.00047 0.00000 -0.00057 -0.00061 2.09378 A19 2.06993 0.00249 0.00000 0.02317 0.01999 2.08992 A20 1.84751 -0.01567 0.00000 -0.06606 -0.06548 1.78204 A21 2.07339 0.00313 0.00000 0.03487 0.02912 2.10252 A22 1.73657 0.00419 0.00000 -0.01987 -0.01930 1.71727 A23 1.96702 0.00025 0.00000 0.03285 0.02958 1.99661 A24 1.67525 0.00275 0.00000 -0.06152 -0.06083 1.61442 A25 2.00427 0.00237 0.00000 -0.00466 -0.00432 1.99995 A26 2.06567 -0.01716 0.00000 0.01566 0.01517 2.08085 A27 2.00920 0.00263 0.00000 0.00588 0.00588 2.01507 A28 1.72998 0.00668 0.00000 -0.01544 -0.01574 1.71424 A29 1.91387 0.00006 0.00000 0.01621 0.01595 1.92982 A30 1.70107 0.00608 0.00000 -0.02105 -0.02040 1.68067 A31 1.27702 0.02359 0.00000 -0.00733 -0.00859 1.26843 A32 1.94904 -0.00541 0.00000 -0.00726 -0.00709 1.94195 A33 1.98063 -0.00518 0.00000 0.01172 0.01162 1.99225 A34 1.93426 -0.00671 0.00000 -0.02356 -0.02304 1.91122 A35 1.96402 -0.00649 0.00000 -0.01118 -0.01119 1.95283 A36 2.16468 0.00619 0.00000 0.02175 0.02120 2.18588 D1 -0.00323 0.00004 0.00000 -0.00184 -0.00207 -0.00530 D2 3.12760 -0.00009 0.00000 -0.00855 -0.00889 3.11871 D3 -3.13385 0.00032 0.00000 0.00543 0.00493 -3.12892 D4 -0.00302 0.00018 0.00000 -0.00128 -0.00189 -0.00491 D5 0.01181 0.00007 0.00000 0.00578 0.00585 0.01766 D6 -3.13731 0.00002 0.00000 0.00157 0.00152 -3.13579 D7 -3.14088 -0.00015 0.00000 -0.00135 -0.00085 3.14145 D8 -0.00682 -0.00020 0.00000 -0.00556 -0.00518 -0.01199 D9 2.01600 -0.00423 0.00000 -0.04107 -0.04181 1.97419 D10 0.08740 0.00008 0.00000 0.01743 0.01711 0.10451 D11 -1.76697 0.00554 0.00000 0.12041 0.12185 -1.64512 D12 -1.11446 -0.00397 0.00000 -0.03380 -0.03489 -1.14935 D13 -3.04306 0.00033 0.00000 0.02469 0.02403 -3.01903 D14 1.38576 0.00579 0.00000 0.12768 0.12877 1.51453 D15 -0.00751 -0.00013 0.00000 -0.00324 -0.00300 -0.01051 D16 3.13936 0.00000 0.00000 0.00000 0.00012 3.13948 D17 -3.13875 -0.00004 0.00000 0.00283 0.00295 -3.13581 D18 0.00812 0.00009 0.00000 0.00608 0.00606 0.01418 D19 -2.14620 0.00207 0.00000 -0.01916 -0.01940 -2.16560 D20 -0.11060 -0.00023 0.00000 -0.03206 -0.03292 -0.14352 D21 1.88929 -0.00288 0.00000 -0.04417 -0.04454 1.84475 D22 0.98468 0.00195 0.00000 -0.02573 -0.02602 0.95866 D23 3.02028 -0.00035 0.00000 -0.03863 -0.03954 2.98075 D24 -1.26301 -0.00300 0.00000 -0.05074 -0.05116 -1.31417 D25 0.00980 0.00010 0.00000 0.00450 0.00443 0.01423 D26 -3.13225 0.00013 0.00000 0.00494 0.00486 -3.12739 D27 -3.13708 -0.00003 0.00000 0.00125 0.00130 -3.13577 D28 0.00406 0.00000 0.00000 0.00169 0.00174 0.00579 D29 -0.00119 0.00002 0.00000 -0.00055 -0.00064 -0.00183 D30 3.14109 0.00001 0.00000 0.00028 0.00031 3.14140 D31 3.14087 -0.00001 0.00000 -0.00099 -0.00107 3.13979 D32 -0.00004 -0.00002 0.00000 -0.00016 -0.00012 -0.00017 D33 -0.00965 -0.00011 0.00000 -0.00459 -0.00449 -0.01414 D34 3.13952 -0.00006 0.00000 -0.00033 -0.00011 3.13941 D35 3.13126 -0.00010 0.00000 -0.00541 -0.00544 3.12582 D36 -0.00276 -0.00005 0.00000 -0.00116 -0.00105 -0.00381 D37 -0.10311 -0.00097 0.00000 -0.02321 -0.02312 -0.12624 D38 -1.95714 -0.00239 0.00000 0.00351 0.00339 -1.95375 D39 1.77766 0.00126 0.00000 -0.04029 -0.04083 1.73683 D40 -2.25871 0.00047 0.00000 -0.01428 -0.01415 -2.27286 D41 2.17045 -0.00095 0.00000 0.01244 0.01236 2.18281 D42 -0.37793 0.00270 0.00000 -0.03136 -0.03186 -0.40979 D43 2.03014 -0.00122 0.00000 -0.03019 -0.02887 2.00127 D44 0.17612 -0.00264 0.00000 -0.00347 -0.00236 0.17376 D45 -2.37227 0.00101 0.00000 -0.04727 -0.04658 -2.41885 D46 0.10909 0.00064 0.00000 0.02653 0.02633 0.13542 D47 1.98219 0.00326 0.00000 0.02108 0.02094 2.00313 D48 -1.79292 -0.00272 0.00000 0.01415 0.01435 -1.77857 D49 2.28644 -0.00099 0.00000 0.01768 0.01723 2.30367 D50 -2.12365 0.00162 0.00000 0.01222 0.01184 -2.11181 D51 0.38443 -0.00435 0.00000 0.00529 0.00525 0.38968 D52 -2.05271 0.00180 0.00000 0.02657 0.02633 -2.02638 D53 -0.17961 0.00441 0.00000 0.02112 0.02094 -0.15867 D54 2.32847 -0.00157 0.00000 0.01419 0.01435 2.34282 Item Value Threshold Converged? Maximum Force 0.058242 0.000450 NO RMS Force 0.008733 0.000300 NO Maximum Displacement 0.203444 0.001800 NO RMS Displacement 0.044973 0.001200 NO Predicted change in Energy= 6.272790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032436 0.855864 -0.050470 2 6 0 0.940663 -0.561923 -0.045889 3 6 0 2.129465 -1.314843 0.017807 4 6 0 3.376608 -0.694847 0.063020 5 6 0 3.462544 0.701224 0.062659 6 6 0 2.298977 1.465995 0.014814 7 6 0 -0.153117 1.671037 -0.098715 8 6 0 -0.318373 -1.308247 -0.082133 9 1 0 2.071326 -2.402994 0.023946 10 1 0 4.282557 -1.297734 0.098597 11 1 0 4.435110 1.189336 0.098090 12 1 0 2.362222 2.553659 0.016447 13 1 0 -0.416830 2.280510 0.748151 14 1 0 -0.452272 -2.015873 0.742155 15 16 0 -2.186959 -0.237738 0.122698 16 8 0 -2.932055 -0.343309 -1.090024 17 8 0 -2.729794 -0.362179 1.435431 18 1 0 -0.528874 2.031047 -1.038866 19 1 0 -0.556191 -1.782732 -1.038378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420762 0.000000 3 C 2.433126 1.408615 0.000000 4 C 2.812957 2.441999 1.393486 0.000000 5 C 2.437649 2.822624 2.417361 1.398714 0.000000 6 C 1.407355 2.441547 2.786001 2.415130 1.393216 7 C 1.439573 2.487018 3.760218 4.252356 3.746943 8 C 2.551287 1.464065 2.449887 3.748362 4.284188 9 H 3.421256 2.161670 1.089721 2.150129 3.401935 10 H 3.901730 3.424989 2.154675 1.088798 2.160914 11 H 3.422202 3.911368 3.404901 2.161435 1.088758 12 H 2.157618 3.425137 3.875498 3.403519 2.155077 13 H 2.183525 3.248494 4.465824 4.869531 4.244241 14 H 3.328587 2.162234 2.771551 4.106904 4.813535 15 S 3.404476 3.148895 4.450020 5.582633 5.727315 16 O 4.270349 4.016959 5.271637 6.422797 6.581080 17 O 4.224442 3.963138 5.150692 6.267562 6.431204 18 H 2.189902 3.141503 4.402080 4.888502 4.348931 19 H 3.234485 2.171631 2.923559 4.226521 4.851036 6 7 8 9 10 6 C 0.000000 7 C 2.463270 0.000000 8 C 3.815277 2.983910 0.000000 9 H 3.875692 4.643374 2.630662 0.000000 10 H 3.402912 5.341137 4.604490 2.473200 0.000000 11 H 2.155583 4.617640 5.372709 4.300908 2.491745 12 H 1.089503 2.668186 4.702087 4.965188 4.304378 13 H 2.928622 1.076190 3.684866 5.352626 5.942221 14 H 4.496866 3.793398 1.094585 2.652213 4.832029 15 S 4.799788 2.798027 2.163229 4.778187 6.555823 16 O 5.644284 3.572503 2.962817 5.524224 7.373898 17 O 5.536146 3.623098 3.002165 5.404439 7.199685 18 H 3.070223 1.074562 3.480019 5.248936 5.960242 19 H 4.451452 3.601938 1.093663 2.901224 4.994138 11 12 13 14 15 11 H 0.000000 12 H 2.482924 0.000000 13 H 5.015433 2.886716 0.000000 14 H 5.880025 5.415594 4.296533 0.000000 15 S 6.774138 5.338374 3.141038 2.560201 0.000000 16 O 7.618119 6.135639 4.073041 3.507660 1.427238 17 O 7.451949 6.036908 3.578542 2.898696 1.425982 18 H 5.161617 3.121737 1.807821 4.422157 3.040701 19 H 5.919276 5.332361 4.440838 1.798737 2.528737 16 17 18 19 16 O 0.000000 17 O 2.533612 0.000000 18 H 3.378677 4.085796 0.000000 19 H 2.778369 3.586398 3.813877 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 1.022858 0.817273 -0.058896 2 6 0 0.808258 -0.586871 -0.088787 3 6 0 1.926125 -1.441763 -0.027747 4 6 0 3.221599 -0.933980 0.047808 5 6 0 3.428437 0.448950 0.081333 6 6 0 2.336503 1.313093 0.036737 7 6 0 -0.086594 1.733538 -0.102987 8 6 0 -0.510165 -1.219634 -0.158495 9 1 0 1.773629 -2.520573 -0.047910 10 1 0 4.071152 -1.614170 0.080681 11 1 0 4.439092 0.849532 0.140534 12 1 0 2.493928 2.390799 0.064722 13 1 0 -0.308772 2.344636 0.754557 14 1 0 -0.717076 -1.931105 0.647181 15 16 0 -2.281533 0.004816 0.047750 16 8 0 -3.015123 -0.008345 -1.176456 17 8 0 -2.852309 -0.101089 1.350218 18 1 0 -0.415847 2.145803 -1.039104 19 1 0 -0.774244 -1.650143 -1.128557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3792506 0.5356900 0.4836611 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 327.2066391702 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.006067 -0.000659 0.006651 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.633953013872E-01 A.U. after 19 cycles NFock= 18 Conv=0.66D-08 -V/T= 1.0019 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 -0.008964963 -0.005405855 -0.000564999 2 6 -0.008039471 0.002476316 -0.000508722 3 6 0.000692222 -0.000441313 0.001756789 4 6 -0.000226187 -0.000684247 0.000072480 5 6 -0.000284436 0.000829118 0.000016700 6 6 0.000871627 0.000515629 0.002025558 7 6 -0.029991277 -0.013729045 0.002573570 8 6 -0.047046453 0.007905487 0.003565445 9 1 0.000109856 0.000062532 -0.000075447 10 1 -0.000045001 0.000080444 -0.000141584 11 1 -0.000080986 -0.000065388 -0.000118456 12 1 0.000087068 -0.000066874 -0.000040727 13 1 0.000716483 -0.001395465 0.000158054 14 1 0.003153893 0.000548054 -0.000899227 15 16 0.082813182 0.013390417 -0.007131857 16 8 0.002938567 -0.000655579 0.003106423 17 8 0.002834591 -0.000858432 -0.003403647 18 1 -0.001969736 -0.004891349 -0.000247035 19 1 0.002431019 0.002385549 -0.000143317 ------------------------------------------------------------------- Cartesian Forces: Max 0.082813182 RMS 0.013736022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050125846 RMS 0.007287992 Search for a saddle point. Step number 5 out of a maximum of 114 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 --- -0.03971 0.00013 0.00268 0.00824 0.01030 Eigenvalues --- 0.01175 0.01250 0.01294 0.01789 0.02021 Eigenvalues --- 0.02118 0.02510 0.02734 0.02740 0.03009 Eigenvalues --- 0.03045 0.03250 0.03915 0.04141 0.05953 Eigenvalues --- 0.06286 0.07213 0.07605 0.08294 0.08860 Eigenvalues --- 0.10766 0.10943 0.10970 0.13270 0.13827 Eigenvalues --- 0.15003 0.15396 0.15756 0.24014 0.24124 Eigenvalues --- 0.24242 0.25178 0.25453 0.26400 0.26456 Eigenvalues --- 0.27724 0.28110 0.35340 0.35870 0.44716 Eigenvalues --- 0.46594 0.47925 0.51640 0.53659 0.54254 Eigenvalues --- 0.68719 Eigenvectors required to have negative eigenvalues: R14 R17 D14 D11 A31 1 0.79728 0.42139 0.16867 0.16367 -0.15805 A24 A30 A28 D24 A26 1 -0.11871 -0.08822 -0.08712 -0.08555 0.08332 RFO step: Lambda0=4.497309840D-02 Lambda=-3.04701529D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.04492435 RMS(Int)= 0.00540220 Iteration 2 RMS(Cart)= 0.00748214 RMS(Int)= 0.00083952 Iteration 3 RMS(Cart)= 0.00001851 RMS(Int)= 0.00083944 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68485 0.00204 0.00000 -0.00113 -0.00069 2.68416 R2 2.65951 0.00105 0.00000 0.00961 0.00961 2.66913 R3 2.72040 -0.00297 0.00000 -0.01313 -0.01288 2.70752 R4 2.66190 0.00095 0.00000 0.01029 0.01029 2.67218 R5 2.76668 -0.00475 0.00000 -0.00401 -0.00377 2.76291 R6 2.63331 -0.00042 0.00000 -0.00667 -0.00668 2.62662 R7 2.05927 -0.00007 0.00000 0.00098 0.00098 2.06026 R8 2.64319 0.00020 0.00000 0.00485 0.00484 2.64803 R9 2.05753 -0.00009 0.00000 0.00011 0.00011 2.05764 R10 2.63280 -0.00063 0.00000 -0.00714 -0.00714 2.62566 R11 2.05745 -0.00011 0.00000 -0.00017 -0.00017 2.05729 R12 2.05886 -0.00006 0.00000 0.00071 0.00071 2.05957 R13 2.03370 -0.00084 0.00000 -0.00302 -0.00302 2.03068 R14 5.28751 -0.04694 0.00000 0.25773 0.25738 5.54488 R15 2.03063 -0.00073 0.00000 -0.00504 -0.00504 2.02559 R16 2.06847 -0.00142 0.00000 0.00176 0.00176 2.07023 R17 4.08791 -0.05013 0.00000 -0.07780 -0.07794 4.00997 R18 2.06672 -0.00144 0.00000 -0.00006 -0.00006 2.06666 R19 2.69709 -0.00413 0.00000 -0.00090 -0.00090 2.69619 R20 2.69471 -0.00414 0.00000 -0.00202 -0.00202 2.69270 A1 2.08358 -0.00064 0.00000 -0.00058 -0.00066 2.08292 A2 2.10829 0.00367 0.00000 0.02013 0.02028 2.12857 A3 2.09118 -0.00303 0.00000 -0.01973 -0.01983 2.07135 A4 2.07034 -0.00056 0.00000 -0.00829 -0.00831 2.06203 A5 2.17022 0.00264 0.00000 0.03138 0.03152 2.20173 A6 2.04251 -0.00208 0.00000 -0.02324 -0.02340 2.01911 A7 2.11644 0.00045 0.00000 0.00794 0.00796 2.12440 A8 2.08170 -0.00012 0.00000 -0.00528 -0.00530 2.07641 A9 2.08501 -0.00033 0.00000 -0.00269 -0.00271 2.08230 A10 2.09331 0.00011 0.00000 -0.00141 -0.00140 2.09191 A11 2.09368 -0.00002 0.00000 0.00268 0.00268 2.09636 A12 2.09620 -0.00010 0.00000 -0.00128 -0.00128 2.09492 A13 2.09046 0.00012 0.00000 -0.00302 -0.00300 2.08746 A14 2.09711 -0.00008 0.00000 -0.00056 -0.00058 2.09653 A15 2.09562 -0.00004 0.00000 0.00358 0.00357 2.09919 A16 2.11206 0.00052 0.00000 0.00518 0.00520 2.11726 A17 2.07728 -0.00017 0.00000 -0.00526 -0.00528 2.07201 A18 2.09378 -0.00035 0.00000 0.00002 -0.00001 2.09377 A19 2.08992 0.00086 0.00000 0.01356 0.01162 2.10154 A20 1.78204 -0.01207 0.00000 -0.06560 -0.06511 1.71693 A21 2.10252 0.00163 0.00000 0.02752 0.02096 2.12348 A22 1.71727 0.00426 0.00000 0.00101 0.00148 1.71875 A23 1.99661 0.00044 0.00000 0.02268 0.02020 2.01681 A24 1.61442 0.00209 0.00000 -0.07313 -0.07256 1.54185 A25 1.99995 0.00074 0.00000 -0.01219 -0.01181 1.98814 A26 2.08085 -0.01323 0.00000 0.01759 0.01701 2.09785 A27 2.01507 0.00103 0.00000 0.00074 0.00068 2.01575 A28 1.71424 0.00646 0.00000 -0.00508 -0.00551 1.70872 A29 1.92982 0.00006 0.00000 0.01188 0.01179 1.94161 A30 1.68067 0.00594 0.00000 -0.01210 -0.01120 1.66947 A31 1.26843 0.01876 0.00000 -0.01165 -0.01297 1.25546 A32 1.94195 -0.00392 0.00000 -0.01107 -0.01098 1.93098 A33 1.99225 -0.00346 0.00000 0.02051 0.02029 2.01253 A34 1.91122 -0.00526 0.00000 -0.02545 -0.02478 1.88644 A35 1.95283 -0.00514 0.00000 -0.00857 -0.00869 1.94414 A36 2.18588 0.00429 0.00000 0.01804 0.01738 2.20327 D1 -0.00530 0.00006 0.00000 -0.00223 -0.00256 -0.00786 D2 3.11871 -0.00012 0.00000 -0.01277 -0.01328 3.10542 D3 -3.12892 0.00041 0.00000 0.00889 0.00817 -3.12075 D4 -0.00491 0.00022 0.00000 -0.00165 -0.00255 -0.00746 D5 0.01766 0.00010 0.00000 0.00834 0.00845 0.02610 D6 -3.13579 0.00002 0.00000 0.00225 0.00218 -3.13361 D7 3.14145 -0.00017 0.00000 -0.00226 -0.00152 3.13994 D8 -0.01199 -0.00025 0.00000 -0.00835 -0.00778 -0.01978 D9 1.97419 -0.00227 0.00000 -0.01315 -0.01337 1.96082 D10 0.10451 0.00020 0.00000 0.02374 0.02337 0.12788 D11 -1.64512 0.00483 0.00000 0.14467 0.14576 -1.49936 D12 -1.14935 -0.00195 0.00000 -0.00218 -0.00290 -1.15225 D13 -3.01903 0.00052 0.00000 0.03471 0.03383 -2.98519 D14 1.51453 0.00515 0.00000 0.15564 0.15623 1.67075 D15 -0.01051 -0.00018 0.00000 -0.00522 -0.00488 -0.01539 D16 3.13948 0.00000 0.00000 -0.00031 -0.00015 3.13932 D17 -3.13581 -0.00005 0.00000 0.00400 0.00419 -3.13162 D18 0.01418 0.00012 0.00000 0.00892 0.00891 0.02309 D19 -2.16560 0.00024 0.00000 -0.04202 -0.04235 -2.20795 D20 -0.14352 -0.00051 0.00000 -0.04564 -0.04686 -0.19038 D21 1.84475 -0.00163 0.00000 -0.04819 -0.04868 1.79607 D22 0.95866 0.00007 0.00000 -0.05229 -0.05272 0.90594 D23 2.98075 -0.00068 0.00000 -0.05590 -0.05723 2.92351 D24 -1.31417 -0.00180 0.00000 -0.05845 -0.05905 -1.37322 D25 0.01423 0.00014 0.00000 0.00675 0.00665 0.02088 D26 -3.12739 0.00019 0.00000 0.00749 0.00737 -3.12002 D27 -3.13577 -0.00003 0.00000 0.00181 0.00190 -3.13388 D28 0.00579 0.00001 0.00000 0.00255 0.00262 0.00841 D29 -0.00183 0.00003 0.00000 -0.00059 -0.00072 -0.00255 D30 3.14140 0.00002 0.00000 0.00048 0.00052 -3.14126 D31 3.13979 -0.00002 0.00000 -0.00133 -0.00144 3.13835 D32 -0.00017 -0.00003 0.00000 -0.00027 -0.00020 -0.00037 D33 -0.01414 -0.00015 0.00000 -0.00693 -0.00680 -0.02094 D34 3.13941 -0.00008 0.00000 -0.00075 -0.00042 3.13899 D35 3.12582 -0.00014 0.00000 -0.00800 -0.00804 3.11777 D36 -0.00381 -0.00007 0.00000 -0.00182 -0.00167 -0.00548 D37 -0.12624 -0.00120 0.00000 -0.03210 -0.03204 -0.15827 D38 -1.95375 -0.00231 0.00000 -0.00293 -0.00335 -1.95710 D39 1.73683 0.00077 0.00000 -0.04991 -0.05080 1.68604 D40 -2.27286 0.00018 0.00000 -0.02630 -0.02572 -2.29857 D41 2.18281 -0.00093 0.00000 0.00288 0.00297 2.18579 D42 -0.40979 0.00215 0.00000 -0.04411 -0.04448 -0.45426 D43 2.00127 -0.00114 0.00000 -0.03609 -0.03416 1.96711 D44 0.17376 -0.00226 0.00000 -0.00691 -0.00547 0.16828 D45 -2.41885 0.00082 0.00000 -0.05390 -0.05292 -2.47177 D46 0.13542 0.00083 0.00000 0.03683 0.03661 0.17203 D47 2.00313 0.00290 0.00000 0.02719 0.02709 2.03022 D48 -1.77857 -0.00226 0.00000 0.01646 0.01671 -1.76186 D49 2.30367 -0.00057 0.00000 0.02714 0.02663 2.33030 D50 -2.11181 0.00150 0.00000 0.01749 0.01712 -2.09469 D51 0.38968 -0.00366 0.00000 0.00676 0.00673 0.39641 D52 -2.02638 0.00183 0.00000 0.03600 0.03558 -1.99080 D53 -0.15867 0.00389 0.00000 0.02636 0.02606 -0.13261 D54 2.34282 -0.00127 0.00000 0.01563 0.01568 2.35850 Item Value Threshold Converged? Maximum Force 0.050126 0.000450 NO RMS Force 0.007288 0.000300 NO Maximum Displacement 0.218195 0.001800 NO RMS Displacement 0.049810 0.001200 NO Predicted change in Energy= 4.794490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037555 0.887558 -0.071726 2 6 0 0.916945 -0.527692 -0.064693 3 6 0 2.099827 -1.297515 0.023178 4 6 0 3.355248 -0.703977 0.083101 5 6 0 3.467298 0.692812 0.082111 6 6 0 2.319639 1.473392 0.018011 7 6 0 -0.107943 1.745997 -0.132631 8 6 0 -0.331710 -1.287102 -0.107126 9 1 0 2.022702 -2.384990 0.031799 10 1 0 4.250206 -1.322408 0.130074 11 1 0 4.448460 1.162239 0.128607 12 1 0 2.399807 2.560319 0.019328 13 1 0 -0.371595 2.361636 0.707739 14 1 0 -0.433268 -2.020175 0.700618 15 16 0 -2.191001 -0.299789 0.159451 16 8 0 -2.939462 -0.431325 -1.048091 17 8 0 -2.688872 -0.477643 1.482655 18 1 0 -0.554584 2.022901 -1.066867 19 1 0 -0.581811 -1.727988 -1.076194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420397 0.000000 3 C 2.431455 1.414058 0.000000 4 C 2.815786 2.449131 1.389950 0.000000 5 C 2.442384 2.831163 2.415543 1.401276 0.000000 6 C 1.412442 2.445144 2.779617 2.411982 1.389437 7 C 1.432757 2.494929 3.763176 4.247659 3.733318 8 C 2.570075 1.462068 2.435049 3.737631 4.288162 9 H 3.419181 2.163693 1.090241 2.145721 3.400331 10 H 3.904587 3.432221 2.153178 1.088859 2.162488 11 H 3.427806 3.919800 3.402584 2.163318 1.088670 12 H 2.159201 3.426624 3.869481 3.401847 2.151990 13 H 2.183158 3.256563 4.468326 4.865955 4.232433 14 H 3.348843 2.153203 2.719878 4.057901 4.791374 15 S 3.447725 3.124341 4.407407 5.561482 5.745223 16 O 4.302256 3.980984 5.224207 6.401352 6.602092 17 O 4.262175 3.924119 5.072860 6.208170 6.421053 18 H 2.194133 3.110511 4.388538 4.903578 4.389172 19 H 3.236107 2.170279 2.930036 4.230011 4.857698 6 7 8 9 10 6 C 0.000000 7 C 2.447480 0.000000 8 C 3.829574 3.041449 0.000000 9 H 3.869816 4.650993 2.601521 0.000000 10 H 3.399433 5.336439 4.588188 2.469922 0.000000 11 H 2.154281 4.601068 5.376325 4.298431 2.492544 12 H 1.089880 2.641026 4.720151 4.959682 4.302535 13 H 2.916752 1.074591 3.738835 5.359105 5.938596 14 H 4.499940 3.870942 1.095518 2.571419 4.769416 15 S 4.848716 2.934226 2.121983 4.703153 6.521945 16 O 5.694090 3.687316 2.901403 5.441143 7.339852 17 O 5.571078 3.770269 2.956153 5.286008 7.119966 18 H 3.120910 1.071896 3.453534 5.222928 5.975766 19 H 4.456965 3.630901 1.093629 2.905647 4.996795 11 12 13 14 15 11 H 0.000000 12 H 2.482650 0.000000 13 H 5.000688 2.862525 0.000000 14 H 5.855444 5.428756 4.382251 0.000000 15 S 6.798597 5.410671 3.270174 2.518376 0.000000 16 O 7.648886 6.212657 4.180611 3.444334 1.426763 17 O 7.447427 6.104522 3.745901 2.842312 1.424913 18 H 5.215396 3.193284 1.815890 4.414203 3.094609 19 H 5.925250 5.336646 4.466726 1.806793 2.481142 16 17 18 19 16 O 0.000000 17 O 2.543544 0.000000 18 H 3.422166 4.160285 0.000000 19 H 2.690845 3.542708 3.751000 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 1.051795 0.843067 -0.072023 2 6 0 0.775937 -0.549349 -0.123094 3 6 0 1.864966 -1.448260 -0.048709 4 6 0 3.176763 -1.000167 0.053084 5 6 0 3.441967 0.374634 0.109333 6 6 0 2.388676 1.279424 0.059639 7 6 0 0.009167 1.824820 -0.115395 8 6 0 -0.547735 -1.163586 -0.213918 9 1 0 1.668390 -2.520035 -0.084511 10 1 0 3.997117 -1.715277 0.088439 11 1 0 4.467807 0.730364 0.188774 12 1 0 2.588027 2.349940 0.105392 13 1 0 -0.200900 2.433536 0.744886 14 1 0 -0.744648 -1.911020 0.562437 15 16 0 -2.291677 0.012805 0.064626 16 8 0 -3.027134 0.010927 -1.157974 17 8 0 -2.831005 -0.158889 1.372305 18 1 0 -0.386539 2.184760 -1.044277 19 1 0 -0.826527 -1.536950 -1.203311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3400094 0.5358044 0.4829653 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 327.0386470516 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.009271 -0.000914 0.006834 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.682305687739E-01 A.U. after 19 cycles NFock= 18 Conv=0.52D-08 -V/T= 1.0020 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 -0.008326902 -0.003275385 -0.001141250 2 6 -0.005689456 0.000708795 -0.001468168 3 6 0.001527930 -0.000537288 0.002759776 4 6 -0.000741254 -0.001528589 0.000083869 5 6 -0.000715131 0.001819860 -0.000018189 6 6 0.002136416 0.000424180 0.003349729 7 6 -0.025304540 -0.015645737 0.003111476 8 6 -0.041402208 0.008998768 0.004428300 9 1 0.000100952 0.000017565 -0.000091446 10 1 0.000009254 0.000062601 -0.000208316 11 1 -0.000021085 -0.000060466 -0.000173566 12 1 0.000054850 -0.000011163 -0.000048648 13 1 0.002444644 0.001178741 -0.000610794 14 1 0.003703246 -0.001298110 -0.001464628 15 16 0.069375506 0.013543731 -0.007584141 16 8 0.001101061 -0.000480834 0.001984553 17 8 0.001531641 -0.000917962 -0.001965923 18 1 -0.002331550 -0.004793597 -0.000191600 19 1 0.002546626 0.001794890 -0.000751035 ------------------------------------------------------------------- Cartesian Forces: Max 0.069375506 RMS 0.011839050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041132423 RMS 0.005942172 Search for a saddle point. Step number 6 out of a maximum of 114 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 --- -0.04016 -0.00170 0.00265 0.01007 0.01061 Eigenvalues --- 0.01178 0.01251 0.01322 0.01781 0.01998 Eigenvalues --- 0.02117 0.02502 0.02734 0.02740 0.03008 Eigenvalues --- 0.03032 0.03304 0.03900 0.04128 0.05781 Eigenvalues --- 0.06066 0.07183 0.07599 0.08316 0.08848 Eigenvalues --- 0.10765 0.10943 0.10969 0.13150 0.13723 Eigenvalues --- 0.14991 0.15385 0.15744 0.24010 0.24123 Eigenvalues --- 0.24223 0.25168 0.25452 0.26400 0.26455 Eigenvalues --- 0.27724 0.28110 0.35192 0.35849 0.44716 Eigenvalues --- 0.46519 0.47929 0.51633 0.53656 0.54249 Eigenvalues --- 0.68708 Eigenvectors required to have negative eigenvalues: R14 R17 D14 D11 A31 1 -0.77030 -0.44892 -0.18841 -0.18240 0.15835 A24 D24 D21 A30 A28 1 0.12819 0.09905 0.09244 0.08835 0.08609 RFO step: Lambda0=3.411048314D-02 Lambda=-2.70612080D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.06161830 RMS(Int)= 0.00483392 Iteration 2 RMS(Cart)= 0.00553737 RMS(Int)= 0.00116117 Iteration 3 RMS(Cart)= 0.00002898 RMS(Int)= 0.00116085 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00116085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68416 0.00160 0.00000 -0.00334 -0.00294 2.68122 R2 2.66913 0.00191 0.00000 0.01756 0.01752 2.68665 R3 2.70752 -0.00263 0.00000 -0.01653 -0.01639 2.69113 R4 2.67218 0.00146 0.00000 0.01632 0.01629 2.68847 R5 2.76291 -0.00382 0.00000 -0.00852 -0.00811 2.75480 R6 2.62662 -0.00077 0.00000 -0.01231 -0.01228 2.61434 R7 2.06026 -0.00003 0.00000 0.00117 0.00117 2.06142 R8 2.64803 0.00108 0.00000 0.01152 0.01160 2.65963 R9 2.05764 -0.00004 0.00000 0.00027 0.00027 2.05791 R10 2.62566 -0.00106 0.00000 -0.01353 -0.01348 2.61217 R11 2.05729 -0.00005 0.00000 -0.00001 -0.00001 2.05728 R12 2.05957 -0.00001 0.00000 0.00091 0.00091 2.06049 R13 2.03068 -0.00040 0.00000 0.00165 0.00165 2.03233 R14 5.54488 -0.03880 0.00000 0.24268 0.24214 5.78702 R15 2.02559 -0.00010 0.00000 -0.00039 -0.00039 2.02520 R16 2.07023 -0.00055 0.00000 0.00348 0.00348 2.07371 R17 4.00997 -0.04113 0.00000 -0.05814 -0.05806 3.95191 R18 2.06666 -0.00064 0.00000 0.00035 0.00035 2.06701 R19 2.69619 -0.00221 0.00000 0.00204 0.00204 2.69823 R20 2.69270 -0.00225 0.00000 -0.00018 -0.00018 2.69252 A1 2.08292 -0.00070 0.00000 -0.00176 -0.00173 2.08119 A2 2.12857 0.00285 0.00000 0.02503 0.02435 2.15292 A3 2.07135 -0.00216 0.00000 -0.02374 -0.02322 2.04813 A4 2.06203 -0.00023 0.00000 -0.00804 -0.00802 2.05400 A5 2.20173 0.00120 0.00000 0.02597 0.02565 2.22738 A6 2.01911 -0.00098 0.00000 -0.01839 -0.01824 2.00087 A7 2.12440 0.00018 0.00000 0.00782 0.00772 2.13213 A8 2.07641 0.00000 0.00000 -0.00722 -0.00719 2.06922 A9 2.08230 -0.00019 0.00000 -0.00070 -0.00066 2.08165 A10 2.09191 0.00018 0.00000 -0.00114 -0.00113 2.09078 A11 2.09636 -0.00004 0.00000 0.00496 0.00495 2.10131 A12 2.09492 -0.00014 0.00000 -0.00382 -0.00382 2.09109 A13 2.08746 0.00022 0.00000 -0.00267 -0.00263 2.08483 A14 2.09653 -0.00015 0.00000 -0.00324 -0.00326 2.09327 A15 2.09919 -0.00007 0.00000 0.00591 0.00589 2.10508 A16 2.11726 0.00034 0.00000 0.00534 0.00520 2.12246 A17 2.07201 -0.00012 0.00000 -0.00736 -0.00731 2.06470 A18 2.09377 -0.00022 0.00000 0.00186 0.00189 2.09566 A19 2.10154 -0.00024 0.00000 0.00596 0.00606 2.10760 A20 1.71693 -0.00882 0.00000 -0.06434 -0.06396 1.65296 A21 2.12348 0.00079 0.00000 0.02201 0.01302 2.13649 A22 1.71875 0.00462 0.00000 0.04311 0.04358 1.76233 A23 2.01681 0.00058 0.00000 0.01150 0.01086 2.02766 A24 1.54185 0.00108 0.00000 -0.10561 -0.10494 1.43691 A25 1.98814 -0.00027 0.00000 -0.01659 -0.01597 1.97217 A26 2.09785 -0.00991 0.00000 0.01157 0.01040 2.10826 A27 2.01575 0.00015 0.00000 0.00320 0.00306 2.01881 A28 1.70872 0.00593 0.00000 0.00481 0.00409 1.71282 A29 1.94161 -0.00009 0.00000 0.00967 0.00956 1.95117 A30 1.66947 0.00536 0.00000 -0.00998 -0.00842 1.66105 A31 1.25546 0.01430 0.00000 -0.01634 -0.01807 1.23739 A32 1.93098 -0.00280 0.00000 -0.02379 -0.02365 1.90732 A33 2.01253 -0.00196 0.00000 0.03620 0.03577 2.04831 A34 1.88644 -0.00385 0.00000 -0.03017 -0.02921 1.85723 A35 1.94414 -0.00391 0.00000 -0.00282 -0.00311 1.94104 A36 2.20327 0.00266 0.00000 0.01493 0.01421 2.21748 D1 -0.00786 0.00010 0.00000 -0.00288 -0.00345 -0.01131 D2 3.10542 -0.00017 0.00000 -0.02352 -0.02441 3.08101 D3 -3.12075 0.00052 0.00000 0.01709 0.01589 -3.10486 D4 -0.00746 0.00025 0.00000 -0.00354 -0.00508 -0.01254 D5 0.02610 0.00014 0.00000 0.01441 0.01459 0.04070 D6 -3.13361 0.00002 0.00000 0.00403 0.00392 -3.12969 D7 3.13994 -0.00019 0.00000 -0.00411 -0.00282 3.13711 D8 -0.01978 -0.00031 0.00000 -0.01449 -0.01350 -0.03328 D9 1.96082 0.00018 0.00000 0.05523 0.05546 2.01628 D10 0.12788 0.00042 0.00000 0.04328 0.04289 0.17077 D11 -1.49936 0.00452 0.00000 0.20511 0.20590 -1.29346 D12 -1.15225 0.00057 0.00000 0.07473 0.07414 -1.07812 D13 -2.98519 0.00082 0.00000 0.06279 0.06156 -2.92363 D14 1.67075 0.00492 0.00000 0.22462 0.22457 1.89533 D15 -0.01539 -0.00027 0.00000 -0.01032 -0.00972 -0.02511 D16 3.13932 -0.00002 0.00000 -0.00158 -0.00133 3.13800 D17 -3.13162 -0.00006 0.00000 0.00747 0.00785 -3.12377 D18 0.02309 0.00019 0.00000 0.01621 0.01624 0.03934 D19 -2.20795 -0.00131 0.00000 -0.07965 -0.08017 -2.28812 D20 -0.19038 -0.00093 0.00000 -0.07829 -0.08030 -0.27068 D21 1.79607 -0.00104 0.00000 -0.08049 -0.08132 1.71475 D22 0.90594 -0.00156 0.00000 -0.09972 -0.10048 0.80547 D23 2.92351 -0.00119 0.00000 -0.09835 -0.10060 2.82291 D24 -1.37322 -0.00130 0.00000 -0.10055 -0.10162 -1.47484 D25 0.02088 0.00021 0.00000 0.01235 0.01219 0.03307 D26 -3.12002 0.00028 0.00000 0.01356 0.01337 -3.10665 D27 -3.13388 -0.00004 0.00000 0.00353 0.00369 -3.13019 D28 0.00841 0.00003 0.00000 0.00474 0.00486 0.01328 D29 -0.00255 0.00004 0.00000 -0.00069 -0.00092 -0.00347 D30 -3.14126 0.00003 0.00000 0.00070 0.00078 -3.14048 D31 3.13835 -0.00003 0.00000 -0.00190 -0.00208 3.13627 D32 -0.00037 -0.00004 0.00000 -0.00050 -0.00038 -0.00075 D33 -0.02094 -0.00022 0.00000 -0.01264 -0.01240 -0.03334 D34 3.13899 -0.00010 0.00000 -0.00203 -0.00144 3.13755 D35 3.11777 -0.00021 0.00000 -0.01405 -0.01413 3.10364 D36 -0.00548 -0.00009 0.00000 -0.00345 -0.00317 -0.00865 D37 -0.15827 -0.00152 0.00000 -0.05661 -0.05659 -0.21486 D38 -1.95710 -0.00244 0.00000 -0.02433 -0.02544 -1.98253 D39 1.68604 0.00020 0.00000 -0.07378 -0.07541 1.61062 D40 -2.29857 -0.00013 0.00000 -0.05705 -0.05591 -2.35448 D41 2.18579 -0.00104 0.00000 -0.02477 -0.02476 2.16103 D42 -0.45426 0.00159 0.00000 -0.07422 -0.07474 -0.52900 D43 1.96711 -0.00105 0.00000 -0.05439 -0.05070 1.91641 D44 0.16828 -0.00197 0.00000 -0.02211 -0.01955 0.14873 D45 -2.47177 0.00067 0.00000 -0.07156 -0.06952 -2.54130 D46 0.17203 0.00115 0.00000 0.06373 0.06334 0.23537 D47 2.03022 0.00255 0.00000 0.04140 0.04134 2.07156 D48 -1.76186 -0.00171 0.00000 0.02844 0.02876 -1.73310 D49 2.33030 0.00000 0.00000 0.05266 0.05184 2.38214 D50 -2.09469 0.00140 0.00000 0.03033 0.02983 -2.06486 D51 0.39641 -0.00286 0.00000 0.01737 0.01725 0.41367 D52 -1.99080 0.00190 0.00000 0.06143 0.06066 -1.93014 D53 -0.13261 0.00331 0.00000 0.03911 0.03865 -0.09395 D54 2.35850 -0.00096 0.00000 0.02614 0.02607 2.38457 Item Value Threshold Converged? Maximum Force 0.041132 0.000450 NO RMS Force 0.005942 0.000300 NO Maximum Displacement 0.232736 0.001800 NO RMS Displacement 0.065233 0.001200 NO Predicted change in Energy= 1.557474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038021 0.912614 -0.108000 2 6 0 0.893473 -0.498819 -0.099524 3 6 0 2.073111 -1.283319 0.030945 4 6 0 3.330714 -0.713361 0.117661 5 6 0 3.465060 0.687627 0.117572 6 6 0 2.335208 1.478753 0.026387 7 6 0 -0.063190 1.811977 -0.188598 8 6 0 -0.344377 -1.266890 -0.153449 9 1 0 1.978078 -2.369968 0.042557 10 1 0 4.217283 -1.342238 0.184224 11 1 0 4.453653 1.138591 0.184669 12 1 0 2.427266 2.565219 0.029226 13 1 0 -0.289660 2.478408 0.624546 14 1 0 -0.397682 -2.048627 0.614824 15 16 0 -2.187812 -0.354496 0.224236 16 8 0 -2.958492 -0.492692 -0.969788 17 8 0 -2.621107 -0.600802 1.559039 18 1 0 -0.608956 1.971897 -1.096943 19 1 0 -0.623150 -1.647621 -1.140243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418840 0.000000 3 C 2.431632 1.422676 0.000000 4 C 2.819780 2.456286 1.383451 0.000000 5 C 2.447860 2.840395 2.414467 1.407414 0.000000 6 C 1.421713 2.450560 2.774483 2.409300 1.382303 7 C 1.424085 2.502582 3.767339 4.241429 3.715704 8 C 2.581342 1.457778 2.424566 3.726418 4.290152 9 H 3.417852 2.167430 1.090858 2.140003 3.400827 10 H 3.908639 3.440869 2.150451 1.089000 2.165787 11 H 3.435588 3.928964 3.399450 2.166843 1.088663 12 H 2.163316 3.428910 3.864799 3.401929 2.147131 13 H 2.179696 3.284504 4.481701 4.852982 4.190686 14 H 3.369371 2.139925 2.651684 3.991371 4.759739 15 S 3.481659 3.101608 4.365265 5.531210 5.749119 16 O 4.323157 3.949055 5.190722 6.386342 6.620991 17 O 4.296355 3.887609 4.983631 6.124901 6.385867 18 H 2.193769 3.058851 4.366010 4.920048 4.440946 19 H 3.221772 2.168637 2.962131 4.253023 4.873288 6 7 8 9 10 6 C 0.000000 7 C 2.430961 0.000000 8 C 3.840713 3.091880 0.000000 9 H 3.865288 4.659278 2.578565 0.000000 10 H 3.394865 5.330152 4.574762 2.467861 0.000000 11 H 2.151412 4.581993 5.377896 4.296353 2.492064 12 H 1.090363 2.610976 4.732910 4.955604 4.300744 13 H 2.871766 1.075464 3.825641 5.384060 5.924843 14 H 4.500817 3.957478 1.097360 2.464749 4.688529 15 S 4.884430 3.062361 2.091258 4.631391 6.480932 16 O 5.736046 3.782133 2.845942 5.377614 7.317460 17 O 5.589152 3.926662 2.925711 5.155790 7.014515 18 H 3.189539 1.071692 3.383773 5.181022 5.993118 19 H 4.459497 3.631528 1.093815 2.947404 5.027650 11 12 13 14 15 11 H 0.000000 12 H 2.483077 0.000000 13 H 4.948497 2.782738 0.000000 14 H 5.820554 5.441583 4.528334 0.000000 15 S 6.807345 5.464587 3.433450 2.495437 0.000000 16 O 7.676833 6.273375 4.300233 3.389643 1.427844 17 O 7.413947 6.152242 3.973720 2.816267 1.424820 18 H 5.288378 3.292253 1.822643 4.374859 3.106510 19 H 5.940732 5.331108 4.499979 1.814360 2.445842 16 17 18 19 16 O 0.000000 17 O 2.553524 0.000000 18 H 3.407446 4.209723 0.000000 19 H 2.610889 3.517639 3.619804 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 1.074963 0.865458 -0.094973 2 6 0 0.745751 -0.511800 -0.183792 3 6 0 1.808061 -1.453016 -0.085717 4 6 0 3.127028 -1.062199 0.060998 5 6 0 3.444536 0.305547 0.157304 6 6 0 2.431405 1.244169 0.099733 7 6 0 0.104180 1.906639 -0.134216 8 6 0 -0.580573 -1.103290 -0.310750 9 1 0 1.570577 -2.515843 -0.148741 10 1 0 3.921074 -1.806404 0.100653 11 1 0 4.481780 0.615726 0.271765 12 1 0 2.665539 2.306283 0.177108 13 1 0 -0.053833 2.543661 0.717757 14 1 0 -0.756396 -1.918702 0.402263 15 16 0 -2.297155 0.020093 0.095109 16 8 0 -3.047780 0.062639 -1.118765 17 8 0 -2.793904 -0.251595 1.402601 18 1 0 -0.391814 2.195757 -1.039161 19 1 0 -0.881086 -1.379373 -1.325590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2938831 0.5371341 0.4833967 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 326.9349434325 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.015478 -0.001636 0.006387 Ang= -1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.695290804395E-01 A.U. after 20 cycles NFock= 19 Conv=0.39D-08 -V/T= 1.0020 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 -0.012006251 0.003150585 -0.002122028 2 6 -0.006958390 -0.003418055 -0.003155960 3 6 0.004071989 -0.001115336 0.004804029 4 6 -0.002185140 -0.004033666 0.000041117 5 6 -0.001794490 0.004766365 -0.000165531 6 6 0.005900135 0.000450600 0.005842513 7 6 -0.017657075 -0.018467934 0.003502786 8 6 -0.028411753 0.008987538 0.004756209 9 1 0.000062325 -0.000016274 -0.000117527 10 1 0.000089221 0.000054221 -0.000312096 11 1 0.000061885 -0.000082969 -0.000238974 12 1 0.000008058 0.000045823 -0.000040693 13 1 0.004923019 0.004067075 -0.002943465 14 1 0.003430799 -0.002831268 -0.002726316 15 16 0.052442919 0.012752858 -0.007789714 16 8 -0.000307823 -0.000172692 0.001463954 17 8 0.000837154 -0.001052797 -0.001017981 18 1 -0.003678757 -0.005586483 0.001224146 19 1 0.001172176 0.002502408 -0.001004469 ------------------------------------------------------------------- Cartesian Forces: Max 0.052442919 RMS 0.009432931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030216014 RMS 0.004644464 Search for a saddle point. Step number 7 out of a maximum of 114 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 --- -0.04246 -0.00480 0.00265 0.01014 0.01126 Eigenvalues --- 0.01190 0.01251 0.01486 0.01772 0.01971 Eigenvalues --- 0.02116 0.02494 0.02734 0.02739 0.03007 Eigenvalues --- 0.03014 0.03366 0.03887 0.04110 0.05483 Eigenvalues --- 0.05917 0.07148 0.07583 0.08299 0.08832 Eigenvalues --- 0.10762 0.10942 0.10968 0.12972 0.13574 Eigenvalues --- 0.14966 0.15371 0.15723 0.24004 0.24122 Eigenvalues --- 0.24179 0.25150 0.25444 0.26400 0.26454 Eigenvalues --- 0.27721 0.28109 0.34943 0.35750 0.44716 Eigenvalues --- 0.46416 0.47928 0.51619 0.53648 0.54239 Eigenvalues --- 0.68675 Eigenvectors required to have negative eigenvalues: R14 R17 D14 D11 A31 1 -0.72564 -0.47320 -0.21557 -0.20842 0.15608 A24 D24 D21 A30 A28 1 0.14189 0.12378 0.11470 0.09407 0.08714 RFO step: Lambda0=1.919171489D-02 Lambda=-2.92722084D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.08961023 RMS(Int)= 0.01484436 Iteration 2 RMS(Cart)= 0.01504248 RMS(Int)= 0.00199233 Iteration 3 RMS(Cart)= 0.00044856 RMS(Int)= 0.00193111 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00193111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68122 0.00355 0.00000 0.00079 0.00101 2.68223 R2 2.68665 0.00469 0.00000 0.04132 0.04114 2.72779 R3 2.69113 -0.00612 0.00000 -0.04400 -0.04409 2.64704 R4 2.68847 0.00323 0.00000 0.03330 0.03316 2.72163 R5 2.75480 -0.00536 0.00000 -0.03314 -0.03241 2.72239 R6 2.61434 -0.00181 0.00000 -0.02877 -0.02862 2.58573 R7 2.06142 0.00001 0.00000 0.00141 0.00141 2.06283 R8 2.65963 0.00354 0.00000 0.03147 0.03179 2.69142 R9 2.05791 0.00002 0.00000 0.00054 0.00054 2.05845 R10 2.61217 -0.00237 0.00000 -0.03225 -0.03208 2.58009 R11 2.05728 0.00001 0.00000 0.00043 0.00043 2.05771 R12 2.06049 0.00005 0.00000 0.00122 0.00122 2.06171 R13 2.03233 -0.00074 0.00000 0.00696 0.00696 2.03930 R14 5.78702 -0.03022 0.00000 0.13549 0.13466 5.92169 R15 2.02520 0.00000 0.00000 0.00561 0.00561 2.03081 R16 2.07371 -0.00006 0.00000 0.00426 0.00426 2.07796 R17 3.95191 -0.02975 0.00000 -0.01562 -0.01519 3.93671 R18 2.06701 -0.00026 0.00000 -0.00157 -0.00157 2.06544 R19 2.69823 -0.00104 0.00000 0.00499 0.00499 2.70322 R20 2.69252 -0.00103 0.00000 0.00118 0.00118 2.69370 A1 2.08119 -0.00118 0.00000 -0.00854 -0.00817 2.07302 A2 2.15292 0.00228 0.00000 0.03153 0.02866 2.18158 A3 2.04813 -0.00112 0.00000 -0.02434 -0.02225 2.02588 A4 2.05400 -0.00012 0.00000 -0.00667 -0.00653 2.04747 A5 2.22738 0.00000 0.00000 0.01081 0.00898 2.23636 A6 2.00087 0.00011 0.00000 -0.00557 -0.00443 1.99644 A7 2.13213 -0.00008 0.00000 0.00735 0.00694 2.13906 A8 2.06922 0.00009 0.00000 -0.01354 -0.01338 2.05583 A9 2.08165 -0.00002 0.00000 0.00590 0.00606 2.08771 A10 2.09078 0.00060 0.00000 0.00011 0.00015 2.09094 A11 2.10131 -0.00022 0.00000 0.01106 0.01104 2.11235 A12 2.09109 -0.00039 0.00000 -0.01117 -0.01120 2.07990 A13 2.08483 0.00063 0.00000 -0.00046 -0.00040 2.08443 A14 2.09327 -0.00041 0.00000 -0.01144 -0.01147 2.08180 A15 2.10508 -0.00022 0.00000 0.01190 0.01187 2.11695 A16 2.12246 0.00014 0.00000 0.00702 0.00648 2.12894 A17 2.06470 -0.00008 0.00000 -0.01490 -0.01465 2.05004 A18 2.09566 -0.00007 0.00000 0.00749 0.00768 2.10334 A19 2.10760 -0.00106 0.00000 -0.00383 -0.00227 2.10533 A20 1.65296 -0.00560 0.00000 -0.05462 -0.05455 1.59842 A21 2.13649 0.00066 0.00000 0.02163 0.00870 2.14520 A22 1.76233 0.00542 0.00000 0.12102 0.12065 1.88298 A23 2.02766 0.00062 0.00000 -0.00158 0.00399 2.03165 A24 1.43691 -0.00067 0.00000 -0.16227 -0.15938 1.27753 A25 1.97217 -0.00057 0.00000 -0.01056 -0.00944 1.96274 A26 2.10826 -0.00710 0.00000 -0.01620 -0.01858 2.08968 A27 2.01881 0.00026 0.00000 0.02433 0.02386 2.04267 A28 1.71282 0.00484 0.00000 0.01542 0.01482 1.72763 A29 1.95117 -0.00036 0.00000 0.00694 0.00674 1.95791 A30 1.66105 0.00379 0.00000 -0.02249 -0.02015 1.64090 A31 1.23739 0.00965 0.00000 -0.01306 -0.01622 1.22117 A32 1.90732 -0.00202 0.00000 -0.04919 -0.04857 1.85876 A33 2.04831 -0.00050 0.00000 0.06094 0.06046 2.10877 A34 1.85723 -0.00238 0.00000 -0.03702 -0.03586 1.82137 A35 1.94104 -0.00264 0.00000 0.00661 0.00639 1.94743 A36 2.21748 0.00123 0.00000 0.01016 0.00946 2.22694 D1 -0.01131 0.00021 0.00000 -0.00015 -0.00073 -0.01204 D2 3.08101 -0.00020 0.00000 -0.03799 -0.03865 3.04236 D3 -3.10486 0.00072 0.00000 0.03466 0.03337 -3.07149 D4 -0.01254 0.00031 0.00000 -0.00317 -0.00456 -0.01710 D5 0.04070 0.00016 0.00000 0.02114 0.02123 0.06193 D6 -3.12969 0.00000 0.00000 0.00596 0.00578 -3.12391 D7 3.13711 -0.00022 0.00000 -0.01009 -0.00849 3.12863 D8 -0.03328 -0.00039 0.00000 -0.02527 -0.02394 -0.05721 D9 2.01628 0.00347 0.00000 0.18105 0.18137 2.19765 D10 0.17077 0.00087 0.00000 0.07293 0.07339 0.24416 D11 -1.29346 0.00518 0.00000 0.29923 0.29952 -0.99394 D12 -1.07812 0.00397 0.00000 0.21488 0.21432 -0.86380 D13 -2.92363 0.00138 0.00000 0.10676 0.10635 -2.81728 D14 1.89533 0.00568 0.00000 0.33307 0.33248 2.22780 D15 -0.02511 -0.00043 0.00000 -0.02069 -0.02001 -0.04512 D16 3.13800 -0.00007 0.00000 -0.00497 -0.00476 3.13324 D17 -3.12377 -0.00007 0.00000 0.01180 0.01234 -3.11143 D18 0.03934 0.00030 0.00000 0.02752 0.02759 0.06693 D19 -2.28812 -0.00257 0.00000 -0.12849 -0.12914 -2.41726 D20 -0.27068 -0.00170 0.00000 -0.12845 -0.13055 -0.40122 D21 1.71475 -0.00173 0.00000 -0.15183 -0.15322 1.56153 D22 0.80547 -0.00298 0.00000 -0.16538 -0.16620 0.63927 D23 2.82291 -0.00211 0.00000 -0.16535 -0.16761 2.65531 D24 -1.47484 -0.00214 0.00000 -0.18873 -0.19028 -1.66512 D25 0.03307 0.00032 0.00000 0.02120 0.02104 0.05410 D26 -3.10665 0.00042 0.00000 0.02349 0.02331 -3.08335 D27 -3.13019 -0.00005 0.00000 0.00514 0.00529 -3.12490 D28 0.01328 0.00006 0.00000 0.00743 0.00756 0.02083 D29 -0.00347 0.00008 0.00000 0.00024 -0.00003 -0.00349 D30 -3.14048 0.00004 0.00000 0.00099 0.00109 -3.13939 D31 3.13627 -0.00003 0.00000 -0.00202 -0.00223 3.13404 D32 -0.00075 -0.00006 0.00000 -0.00127 -0.00111 -0.00186 D33 -0.03334 -0.00033 0.00000 -0.02138 -0.02109 -0.05443 D34 3.13755 -0.00017 0.00000 -0.00557 -0.00482 3.13273 D35 3.10364 -0.00030 0.00000 -0.02220 -0.02230 3.08134 D36 -0.00865 -0.00014 0.00000 -0.00639 -0.00602 -0.01467 D37 -0.21486 -0.00209 0.00000 -0.09382 -0.09433 -0.30919 D38 -1.98253 -0.00283 0.00000 -0.06340 -0.06551 -2.04804 D39 1.61062 -0.00072 0.00000 -0.10564 -0.10839 1.50224 D40 -2.35448 -0.00061 0.00000 -0.10121 -0.10121 -2.45570 D41 2.16103 -0.00135 0.00000 -0.07080 -0.07239 2.08863 D42 -0.52900 0.00076 0.00000 -0.11304 -0.11527 -0.64427 D43 1.91641 -0.00083 0.00000 -0.06819 -0.06109 1.85532 D44 0.14873 -0.00157 0.00000 -0.03778 -0.03227 0.11646 D45 -2.54130 0.00054 0.00000 -0.08001 -0.07515 -2.61644 D46 0.23537 0.00170 0.00000 0.10395 0.10310 0.33847 D47 2.07156 0.00221 0.00000 0.05844 0.05820 2.12975 D48 -1.73310 -0.00098 0.00000 0.04231 0.04263 -1.69048 D49 2.38214 0.00090 0.00000 0.09368 0.09242 2.47456 D50 -2.06486 0.00141 0.00000 0.04817 0.04751 -2.01735 D51 0.41367 -0.00178 0.00000 0.03204 0.03194 0.44561 D52 -1.93014 0.00204 0.00000 0.09887 0.09757 -1.83258 D53 -0.09395 0.00255 0.00000 0.05336 0.05266 -0.04129 D54 2.38457 -0.00064 0.00000 0.03723 0.03709 2.42166 Item Value Threshold Converged? Maximum Force 0.030216 0.000450 NO RMS Force 0.004644 0.000300 NO Maximum Displacement 0.317309 0.001800 NO RMS Displacement 0.097821 0.001200 NO Predicted change in Energy=-1.043939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023426 0.921743 -0.169641 2 6 0 0.871817 -0.489491 -0.162278 3 6 0 2.057606 -1.280430 0.044054 4 6 0 3.300391 -0.723513 0.176698 5 6 0 3.444638 0.693399 0.178065 6 6 0 2.337355 1.480563 0.042391 7 6 0 -0.027220 1.842040 -0.275950 8 6 0 -0.347000 -1.253674 -0.239219 9 1 0 1.948724 -2.366483 0.059133 10 1 0 4.187419 -1.347566 0.278080 11 1 0 4.437845 1.127461 0.282079 12 1 0 2.426464 2.567906 0.049341 13 1 0 -0.148654 2.624832 0.456889 14 1 0 -0.348028 -2.112958 0.446911 15 16 0 -2.151136 -0.381033 0.329458 16 8 0 -2.976496 -0.482119 -0.834519 17 8 0 -2.495535 -0.716071 1.671483 18 1 0 -0.721207 1.843706 -1.096484 19 1 0 -0.702965 -1.522061 -1.237151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419374 0.000000 3 C 2.442286 1.440226 0.000000 4 C 2.830439 2.463258 1.368307 0.000000 5 C 2.456686 2.852099 2.416158 1.424236 0.000000 6 C 1.443484 2.463901 2.775130 2.409030 1.365324 7 C 1.400752 2.501446 3.768119 4.226103 3.685011 8 C 2.572031 1.440628 2.421381 3.709112 4.282725 9 H 3.423587 2.175282 1.091602 2.130769 3.408047 10 H 3.919320 3.453031 2.143684 1.089285 2.174228 11 H 3.450308 3.940627 3.394132 2.175089 1.088893 12 H 2.174010 3.436478 3.865976 3.407844 2.137059 13 H 2.160283 3.335227 4.504341 4.815167 4.089000 14 H 3.386803 2.120089 2.577299 3.913379 4.725699 15 S 3.467588 3.064606 4.313221 5.464409 5.700001 16 O 4.290952 3.906594 5.172172 6.362400 6.605916 17 O 4.295959 3.840974 4.868071 5.985582 6.285106 18 H 2.180091 2.975613 4.333919 4.938102 4.505768 19 H 3.176820 2.168293 3.052970 4.320128 4.910572 6 7 8 9 10 6 C 0.000000 7 C 2.413136 0.000000 8 C 3.842020 3.112403 0.000000 9 H 3.866663 4.661364 2.568600 0.000000 10 H 3.387714 5.314483 4.564797 2.469389 0.000000 11 H 2.143406 4.556186 5.369943 4.295704 2.487668 12 H 1.091009 2.579392 4.730733 4.957471 4.299326 13 H 2.767924 1.079149 3.945467 5.428668 5.883320 14 H 4.504255 4.033294 1.099611 2.343015 4.602675 15 S 4.867699 3.133623 2.083219 4.563326 6.412028 16 O 5.732199 3.796306 2.804270 5.348573 7.301271 17 O 5.553015 4.053271 2.925065 5.007492 6.855818 18 H 3.283856 1.074661 3.235536 5.117585 6.014005 19 H 4.460553 3.563386 1.092983 3.069993 5.122717 11 12 13 14 15 11 H 0.000000 12 H 2.484894 0.000000 13 H 4.827903 2.607790 0.000000 14 H 5.782047 5.455855 4.741994 0.000000 15 S 6.759620 5.452442 3.614055 2.502910 0.000000 16 O 7.668767 6.267043 4.395176 3.348214 1.430482 17 O 7.307586 6.135301 4.259662 2.839481 1.425445 18 H 5.387881 3.427129 1.830558 4.263393 3.004575 19 H 5.979629 5.308128 4.513730 1.819672 2.419382 16 17 18 19 16 O 0.000000 17 O 2.562441 0.000000 18 H 3.250295 4.166814 0.000000 19 H 2.532298 3.510424 3.368755 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 1.068859 0.884501 -0.135911 2 6 0 0.714129 -0.481356 -0.288300 3 6 0 1.764178 -1.456695 -0.145598 4 6 0 3.068709 -1.107407 0.074540 5 6 0 3.416657 0.264194 0.236075 6 6 0 2.441034 1.216662 0.164841 7 6 0 0.167432 1.956348 -0.161996 8 6 0 -0.598834 -1.043914 -0.475558 9 1 0 1.498538 -2.509984 -0.253354 10 1 0 3.851487 -1.863215 0.125070 11 1 0 4.457688 0.532720 0.408804 12 1 0 2.686485 2.271802 0.294205 13 1 0 0.133370 2.665929 0.650344 14 1 0 -0.750112 -1.961701 0.110896 15 16 0 -2.277459 0.020828 0.147617 16 8 0 -3.064554 0.167718 -1.037788 17 8 0 -2.716827 -0.400501 1.436544 18 1 0 -0.487746 2.148216 -0.991950 19 1 0 -0.952297 -1.148754 -1.504482 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2376792 0.5453982 0.4899162 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 327.3583957007 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 -0.024589 -0.002860 0.003920 Ang= -2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587327707168E-01 A.U. after 19 cycles NFock= 18 Conv=0.77D-08 -V/T= 1.0017 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 -0.014289574 0.016893115 -0.003147020 2 6 -0.011890040 -0.014442408 -0.004618156 3 6 0.004717958 -0.002495380 0.007288465 4 6 -0.001767312 -0.005516810 0.000004502 5 6 -0.000653038 0.005960010 -0.000167067 6 6 0.007243791 0.001715820 0.007795684 7 6 -0.007435625 -0.019960164 0.003291364 8 6 -0.003462355 0.006178414 0.002491463 9 1 -0.000118424 -0.000048482 -0.000090363 10 1 0.000214627 0.000128327 -0.000271912 11 1 0.000177392 -0.000200102 -0.000086517 12 1 -0.000079340 0.000093381 -0.000000586 13 1 0.005793694 0.006118768 -0.007582998 14 1 0.001692481 -0.003848902 -0.004682249 15 16 0.027416841 0.010886347 -0.005365131 16 8 -0.001064804 0.000437432 0.001548771 17 8 0.000943016 -0.001171287 -0.000527032 18 1 -0.005292432 -0.005518448 0.004675238 19 1 -0.002146854 0.004790371 -0.000556454 ------------------------------------------------------------------- Cartesian Forces: Max 0.027416841 RMS 0.007059623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019464896 RMS 0.003630138 Search for a saddle point. Step number 8 out of a maximum of 114 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 --- -0.04722 -0.00419 0.00276 0.01010 0.01150 Eigenvalues --- 0.01210 0.01253 0.01717 0.01767 0.01952 Eigenvalues --- 0.02119 0.02485 0.02733 0.02738 0.02989 Eigenvalues --- 0.03009 0.03440 0.03897 0.04086 0.05157 Eigenvalues --- 0.05823 0.07110 0.07553 0.08262 0.08822 Eigenvalues --- 0.10756 0.10941 0.10964 0.12651 0.13277 Eigenvalues --- 0.14911 0.15354 0.15676 0.23997 0.24120 Eigenvalues --- 0.24129 0.25116 0.25440 0.26399 0.26450 Eigenvalues --- 0.27719 0.28108 0.34524 0.35725 0.44716 Eigenvalues --- 0.46304 0.47926 0.51587 0.53637 0.54219 Eigenvalues --- 0.68652 Eigenvectors required to have negative eigenvalues: R14 R17 D14 D11 D24 1 -0.67042 -0.49615 -0.23593 -0.22916 0.15279 A31 A24 D21 A30 D42 1 0.15180 0.14836 0.14320 0.09957 0.09690 RFO step: Lambda0=2.699455597D-03 Lambda=-3.00685217D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.08786984 RMS(Int)= 0.00624337 Iteration 2 RMS(Cart)= 0.00656141 RMS(Int)= 0.00112187 Iteration 3 RMS(Cart)= 0.00005799 RMS(Int)= 0.00112048 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00112048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68223 0.01159 0.00000 0.03213 0.03170 2.71393 R2 2.72779 0.00726 0.00000 0.03227 0.03217 2.75996 R3 2.64704 -0.00996 0.00000 -0.04937 -0.04946 2.59758 R4 2.72163 0.00506 0.00000 0.02287 0.02279 2.74442 R5 2.72239 -0.00970 0.00000 -0.05429 -0.05446 2.66793 R6 2.58573 -0.00063 0.00000 -0.01656 -0.01644 2.56929 R7 2.06283 0.00006 0.00000 0.00039 0.00039 2.06322 R8 2.69142 0.00602 0.00000 0.02604 0.02625 2.71766 R9 2.05845 0.00008 0.00000 0.00023 0.00023 2.05868 R10 2.58009 -0.00078 0.00000 -0.01825 -0.01817 2.56192 R11 2.05771 0.00007 0.00000 0.00023 0.00023 2.05794 R12 2.06171 0.00009 0.00000 0.00025 0.00025 2.06196 R13 2.03930 -0.00136 0.00000 0.00778 0.00778 2.04707 R14 5.92169 -0.01946 0.00000 -0.18450 -0.18409 5.73760 R15 2.03081 -0.00016 0.00000 0.00869 0.00869 2.03950 R16 2.07796 0.00008 0.00000 0.00191 0.00191 2.07988 R17 3.93671 -0.01233 0.00000 0.01853 0.01825 3.95497 R18 2.06544 0.00003 0.00000 -0.00103 -0.00103 2.06440 R19 2.70322 -0.00068 0.00000 0.00337 0.00337 2.70659 R20 2.69370 -0.00045 0.00000 0.00070 0.00070 2.69440 A1 2.07302 -0.00208 0.00000 -0.01292 -0.01260 2.06043 A2 2.18158 0.00138 0.00000 0.00899 0.00729 2.18887 A3 2.02588 0.00067 0.00000 0.00212 0.00315 2.02903 A4 2.04747 -0.00033 0.00000 -0.00151 -0.00138 2.04609 A5 2.23636 -0.00097 0.00000 -0.02272 -0.02456 2.21180 A6 1.99644 0.00126 0.00000 0.02229 0.02367 2.02011 A7 2.13906 -0.00031 0.00000 0.00205 0.00172 2.14078 A8 2.05583 0.00002 0.00000 -0.00972 -0.00959 2.04625 A9 2.08771 0.00028 0.00000 0.00731 0.00744 2.09515 A10 2.09094 0.00142 0.00000 0.00274 0.00276 2.09370 A11 2.11235 -0.00049 0.00000 0.00717 0.00716 2.11950 A12 2.07990 -0.00093 0.00000 -0.00991 -0.00992 2.06997 A13 2.08443 0.00139 0.00000 0.00373 0.00370 2.08813 A14 2.08180 -0.00095 0.00000 -0.01069 -0.01068 2.07111 A15 2.11695 -0.00044 0.00000 0.00698 0.00699 2.12395 A16 2.12894 -0.00011 0.00000 0.00480 0.00450 2.13344 A17 2.05004 -0.00004 0.00000 -0.01003 -0.00989 2.04015 A18 2.10334 0.00016 0.00000 0.00507 0.00523 2.10858 A19 2.10533 -0.00135 0.00000 -0.01172 -0.01401 2.09132 A20 1.59842 -0.00234 0.00000 -0.00365 -0.00525 1.59317 A21 2.14520 0.00119 0.00000 0.01982 0.01678 2.16198 A22 1.88298 0.00578 0.00000 0.12557 0.12512 2.00810 A23 2.03165 0.00015 0.00000 -0.00856 -0.00323 2.02842 A24 1.27753 -0.00245 0.00000 -0.10463 -0.10112 1.17641 A25 1.96274 0.00021 0.00000 0.01328 0.01339 1.97612 A26 2.08968 -0.00502 0.00000 -0.05843 -0.05967 2.03001 A27 2.04267 0.00149 0.00000 0.03847 0.03725 2.07992 A28 1.72763 0.00304 0.00000 0.02719 0.02897 1.75661 A29 1.95791 -0.00063 0.00000 -0.00493 -0.00534 1.95257 A30 1.64090 0.00093 0.00000 -0.02648 -0.02629 1.61461 A31 1.22117 0.00535 0.00000 0.02100 0.01857 1.23973 A32 1.85876 -0.00189 0.00000 -0.05109 -0.05093 1.80783 A33 2.10877 0.00086 0.00000 0.05099 0.05144 2.16020 A34 1.82137 -0.00112 0.00000 -0.02328 -0.02293 1.79845 A35 1.94743 -0.00144 0.00000 0.00800 0.00800 1.95542 A36 2.22694 0.00031 0.00000 -0.00057 -0.00074 2.22620 D1 -0.01204 0.00050 0.00000 0.00928 0.00972 -0.00231 D2 3.04236 0.00005 0.00000 -0.01856 -0.01760 3.02476 D3 -3.07149 0.00100 0.00000 0.03684 0.03762 -3.03387 D4 -0.01710 0.00055 0.00000 0.00899 0.01030 -0.00680 D5 0.06193 -0.00011 0.00000 0.00632 0.00608 0.06801 D6 -3.12391 -0.00007 0.00000 0.00225 0.00221 -3.12170 D7 3.12863 -0.00052 0.00000 -0.01840 -0.01898 3.10964 D8 -0.05721 -0.00047 0.00000 -0.02247 -0.02285 -0.08006 D9 2.19765 0.00660 0.00000 0.20967 0.20868 2.40633 D10 0.24416 0.00158 0.00000 0.06542 0.06650 0.31066 D11 -0.99394 0.00635 0.00000 0.19801 0.19820 -0.79574 D12 -0.86380 0.00721 0.00000 0.23721 0.23681 -0.62699 D13 -2.81728 0.00219 0.00000 0.09296 0.09463 -2.72266 D14 2.22780 0.00696 0.00000 0.22555 0.22632 2.45413 D15 -0.04512 -0.00058 0.00000 -0.01942 -0.01985 -0.06497 D16 3.13324 -0.00019 0.00000 -0.00814 -0.00844 3.12480 D17 -3.11143 -0.00009 0.00000 0.00671 0.00673 -3.10470 D18 0.06693 0.00030 0.00000 0.01799 0.01813 0.08506 D19 -2.41726 -0.00332 0.00000 -0.11163 -0.11069 -2.52795 D20 -0.40122 -0.00267 0.00000 -0.10621 -0.10430 -0.50553 D21 1.56153 -0.00410 0.00000 -0.15734 -0.15787 1.40366 D22 0.63927 -0.00383 0.00000 -0.13971 -0.13867 0.50060 D23 2.65531 -0.00317 0.00000 -0.13430 -0.13228 2.52303 D24 -1.66512 -0.00460 0.00000 -0.18542 -0.18585 -1.85097 D25 0.05410 0.00034 0.00000 0.01407 0.01422 0.06833 D26 -3.08335 0.00043 0.00000 0.01496 0.01514 -3.06820 D27 -3.12490 -0.00006 0.00000 0.00225 0.00216 -3.12274 D28 0.02083 0.00002 0.00000 0.00314 0.00308 0.02391 D29 -0.00349 0.00014 0.00000 0.00241 0.00257 -0.00092 D30 -3.13939 -0.00003 0.00000 -0.00115 -0.00115 -3.14054 D31 3.13404 0.00005 0.00000 0.00157 0.00171 3.13575 D32 -0.00186 -0.00012 0.00000 -0.00199 -0.00201 -0.00387 D33 -0.05443 -0.00032 0.00000 -0.01286 -0.01298 -0.06741 D34 3.13273 -0.00036 0.00000 -0.00829 -0.00859 3.12414 D35 3.08134 -0.00015 0.00000 -0.00929 -0.00920 3.07214 D36 -0.01467 -0.00018 0.00000 -0.00472 -0.00481 -0.01949 D37 -0.30919 -0.00272 0.00000 -0.08463 -0.08561 -0.39480 D38 -2.04804 -0.00337 0.00000 -0.08058 -0.08076 -2.12880 D39 1.50224 -0.00182 0.00000 -0.07579 -0.07619 1.42605 D40 -2.45570 -0.00172 0.00000 -0.10096 -0.10379 -2.55949 D41 2.08863 -0.00238 0.00000 -0.09691 -0.09894 1.98970 D42 -0.64427 -0.00082 0.00000 -0.09212 -0.09437 -0.73864 D43 1.85532 -0.00023 0.00000 -0.04456 -0.04264 1.81268 D44 0.11646 -0.00089 0.00000 -0.04050 -0.03779 0.07868 D45 -2.61644 0.00067 0.00000 -0.03571 -0.03322 -2.64966 D46 0.33847 0.00251 0.00000 0.09130 0.09179 0.43026 D47 2.12975 0.00179 0.00000 0.04729 0.04747 2.17722 D48 -1.69048 -0.00013 0.00000 0.03162 0.03213 -1.65835 D49 2.47456 0.00238 0.00000 0.09724 0.09759 2.57214 D50 -2.01735 0.00167 0.00000 0.05323 0.05326 -1.96409 D51 0.44561 -0.00025 0.00000 0.03757 0.03792 0.48353 D52 -1.83258 0.00236 0.00000 0.09077 0.09047 -1.74211 D53 -0.04129 0.00165 0.00000 0.04676 0.04614 0.00485 D54 2.42166 -0.00028 0.00000 0.03110 0.03080 2.45246 Item Value Threshold Converged? Maximum Force 0.019465 0.000450 NO RMS Force 0.003630 0.000300 NO Maximum Displacement 0.332431 0.001800 NO RMS Displacement 0.090893 0.001200 NO Predicted change in Energy=-1.945051D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995167 0.907264 -0.217319 2 6 0 0.864617 -0.522939 -0.215617 3 6 0 2.061596 -1.299201 0.056021 4 6 0 3.283089 -0.727748 0.229021 5 6 0 3.412395 0.704552 0.229144 6 6 0 2.312026 1.477117 0.055129 7 6 0 -0.042097 1.801641 -0.334111 8 6 0 -0.333740 -1.261454 -0.323980 9 1 0 1.959187 -2.386059 0.073305 10 1 0 4.179149 -1.332279 0.364747 11 1 0 4.400863 1.139829 0.368481 12 1 0 2.385651 2.565696 0.068087 13 1 0 -0.061781 2.688079 0.288225 14 1 0 -0.328218 -2.187383 0.270996 15 16 0 -2.061821 -0.338828 0.412657 16 8 0 -2.949269 -0.370558 -0.711093 17 8 0 -2.345083 -0.727496 1.754910 18 1 0 -0.836518 1.710140 -1.058903 19 1 0 -0.777771 -1.414122 -1.310360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436150 0.000000 3 C 2.465861 1.452284 0.000000 4 C 2.847292 2.467520 1.359608 0.000000 5 C 2.466457 2.862817 2.422737 1.438125 0.000000 6 C 1.460506 2.483650 2.787589 2.415498 1.355710 7 C 1.374579 2.497968 3.767353 4.215660 3.668021 8 C 2.545724 1.411810 2.425585 3.697581 4.266692 9 H 3.443802 2.180086 1.091809 2.127665 3.418769 10 H 3.936000 3.460921 2.140196 1.089405 2.180592 11 H 3.463526 3.951076 3.393916 2.180989 1.089013 12 H 2.182956 3.454518 3.878477 3.417319 2.131666 13 H 2.131670 3.379749 4.523389 4.781165 4.000971 14 H 3.400977 2.104762 2.558572 3.895361 4.728343 15 S 3.360772 2.998777 4.248772 5.362186 5.575783 16 O 4.175550 3.848954 5.153601 6.312978 6.520021 17 O 4.209441 3.771869 4.757298 5.831351 6.125951 18 H 2.169779 2.931149 4.324147 4.957137 4.552311 19 H 3.118795 2.165666 3.153126 4.396747 4.941290 6 7 8 9 10 6 C 0.000000 7 C 2.408054 0.000000 8 C 3.826693 3.076965 0.000000 9 H 3.879298 4.659180 2.584586 0.000000 10 H 3.387434 5.303657 4.565691 2.474596 0.000000 11 H 2.138970 4.546595 5.353703 4.298930 2.482033 12 H 1.091143 2.576723 4.711250 4.970088 4.301028 13 H 2.675019 1.083265 4.005942 5.466021 5.844195 14 H 4.521731 4.044791 1.100623 2.304512 4.588720 15 S 4.749318 3.036207 2.092877 4.524911 6.319726 16 O 5.628697 3.648590 2.790079 5.363811 7.273011 17 O 5.425702 4.008028 2.941496 4.909722 6.698053 18 H 3.347939 1.079259 3.102140 5.086915 6.036556 19 H 4.446422 3.440263 1.092436 3.217161 5.232947 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 4.724269 2.460358 0.000000 14 H 5.783083 5.477044 4.882767 0.000000 15 S 6.629831 5.323062 3.630125 2.538228 0.000000 16 O 7.580976 6.139224 4.323365 3.336954 1.432266 17 O 7.135606 6.005857 4.362428 2.898451 1.425813 18 H 5.458282 3.519155 1.836120 4.149420 2.804484 19 H 6.013271 5.267476 4.460513 1.816788 2.402880 16 17 18 19 16 O 0.000000 17 O 2.563907 0.000000 18 H 2.985632 4.016887 0.000000 19 H 2.482650 3.510528 3.134916 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 1.010401 0.891893 -0.178283 2 6 0 0.689063 -0.493564 -0.377724 3 6 0 1.757465 -1.458070 -0.184404 4 6 0 3.035545 -1.090386 0.098178 5 6 0 3.355850 0.297060 0.299683 6 6 0 2.378175 1.231482 0.205060 7 6 0 0.108962 1.929437 -0.197747 8 6 0 -0.591467 -1.037014 -0.618791 9 1 0 1.509380 -2.512611 -0.320219 10 1 0 3.835264 -1.826386 0.172711 11 1 0 4.386493 0.568038 0.523951 12 1 0 2.596630 2.287687 0.370293 13 1 0 0.180364 2.719066 0.540392 14 1 0 -0.737215 -2.025649 -0.157563 15 16 0 -2.211537 0.010663 0.192307 16 8 0 -3.043500 0.252797 -0.948129 17 8 0 -2.604799 -0.510173 1.459990 18 1 0 -0.656969 2.046806 -0.948994 19 1 0 -1.006931 -0.993572 -1.628205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2000860 0.5652918 0.5067554 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 328.7452409313 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.014852 -0.003095 -0.003747 Ang= -1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.410914250912E-01 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0012 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 -0.003246499 0.009817748 -0.001452821 2 6 -0.004011019 -0.007661716 -0.002356576 3 6 0.001960980 -0.001456331 0.006474063 4 6 -0.000535268 -0.002254368 -0.000088164 5 6 0.000323620 0.002021767 0.000197001 6 6 0.002965852 0.000968346 0.005662872 7 6 -0.008564260 -0.011961806 0.001458179 8 6 0.003241372 -0.002348154 -0.001083786 9 1 -0.000214208 0.000033852 0.000017618 10 1 0.000136694 0.000197078 -0.000023866 11 1 0.000120803 -0.000242348 0.000147628 12 1 -0.000072359 0.000009390 -0.000140176 13 1 0.002027068 0.004695488 -0.009072470 14 1 -0.000191398 -0.003514353 -0.005319548 15 16 0.012961935 0.009276455 -0.002059585 16 8 -0.001124471 0.001125805 0.001816971 17 8 0.001239346 -0.000906360 -0.000410100 18 1 -0.003594867 -0.003485239 0.006285860 19 1 -0.003423323 0.005684745 -0.000053102 ------------------------------------------------------------------- Cartesian Forces: Max 0.012961935 RMS 0.004290108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013245203 RMS 0.002524222 Search for a saddle point. Step number 9 out of a maximum of 114 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 --- -0.04773 -0.00010 0.00345 0.01008 0.01166 Eigenvalues --- 0.01244 0.01293 0.01757 0.01896 0.02038 Eigenvalues --- 0.02174 0.02490 0.02732 0.02738 0.02980 Eigenvalues --- 0.03013 0.03454 0.03956 0.04101 0.05041 Eigenvalues --- 0.05861 0.07074 0.07513 0.08238 0.08819 Eigenvalues --- 0.10751 0.10939 0.10962 0.12321 0.13031 Eigenvalues --- 0.14857 0.15344 0.15632 0.23993 0.24120 Eigenvalues --- 0.24153 0.25130 0.25452 0.26399 0.26448 Eigenvalues --- 0.27717 0.28106 0.34160 0.35755 0.44717 Eigenvalues --- 0.46360 0.47929 0.51558 0.53631 0.54202 Eigenvalues --- 0.68694 Eigenvectors required to have negative eigenvalues: R14 R17 D14 D11 D24 1 -0.65170 -0.50147 -0.24124 -0.23544 0.16419 D21 A31 A24 D42 D23 1 0.15615 0.15382 0.14410 0.10445 0.10086 RFO step: Lambda0=1.276895226D-04 Lambda=-2.24451980D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.06628309 RMS(Int)= 0.00587217 Iteration 2 RMS(Cart)= 0.00775175 RMS(Int)= 0.00075345 Iteration 3 RMS(Cart)= 0.00001682 RMS(Int)= 0.00075337 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71393 0.00790 0.00000 0.01856 0.01830 2.73223 R2 2.75996 0.00396 0.00000 0.00884 0.00876 2.76872 R3 2.59758 -0.00063 0.00000 -0.00618 -0.00629 2.59129 R4 2.74442 0.00288 0.00000 0.00548 0.00545 2.74987 R5 2.66793 -0.00240 0.00000 -0.02231 -0.02235 2.64559 R6 2.56929 0.00007 0.00000 -0.00211 -0.00200 2.56729 R7 2.06322 -0.00001 0.00000 -0.00036 -0.00036 2.06286 R8 2.71766 0.00270 0.00000 0.00860 0.00872 2.72638 R9 2.05868 0.00000 0.00000 0.00006 0.00006 2.05873 R10 2.56192 0.00076 0.00000 -0.00092 -0.00092 2.56100 R11 2.05794 0.00003 0.00000 0.00001 0.00001 2.05795 R12 2.06196 0.00000 0.00000 -0.00034 -0.00034 2.06163 R13 2.04707 -0.00141 0.00000 0.00381 0.00381 2.05088 R14 5.73760 -0.01325 0.00000 -0.25412 -0.25357 5.48403 R15 2.03950 -0.00128 0.00000 -0.00004 -0.00004 2.03946 R16 2.07988 0.00008 0.00000 -0.00437 -0.00437 2.07551 R17 3.95497 -0.00194 0.00000 0.06964 0.06909 4.02406 R18 2.06440 0.00064 0.00000 -0.00200 -0.00200 2.06241 R19 2.70659 -0.00075 0.00000 0.00097 0.00097 2.70756 R20 2.69440 -0.00039 0.00000 -0.00001 -0.00001 2.69438 A1 2.06043 -0.00159 0.00000 -0.00563 -0.00537 2.05506 A2 2.18887 0.00005 0.00000 -0.00790 -0.00861 2.18026 A3 2.02903 0.00149 0.00000 0.01239 0.01269 2.04173 A4 2.04609 0.00004 0.00000 0.00334 0.00325 2.04933 A5 2.21180 -0.00104 0.00000 -0.02673 -0.02751 2.18430 A6 2.02011 0.00098 0.00000 0.02301 0.02388 2.04399 A7 2.14078 -0.00029 0.00000 -0.00304 -0.00318 2.13760 A8 2.04625 -0.00007 0.00000 -0.00250 -0.00243 2.04382 A9 2.09515 0.00035 0.00000 0.00539 0.00543 2.10059 A10 2.09370 0.00092 0.00000 0.00219 0.00226 2.09596 A11 2.11950 -0.00022 0.00000 0.00179 0.00176 2.12126 A12 2.06997 -0.00071 0.00000 -0.00398 -0.00402 2.06596 A13 2.08813 0.00097 0.00000 0.00343 0.00338 2.09151 A14 2.07111 -0.00077 0.00000 -0.00438 -0.00436 2.06675 A15 2.12395 -0.00020 0.00000 0.00095 0.00097 2.12492 A16 2.13344 -0.00006 0.00000 -0.00026 -0.00043 2.13301 A17 2.04015 -0.00008 0.00000 -0.00099 -0.00092 2.03923 A18 2.10858 0.00015 0.00000 0.00149 0.00159 2.11017 A19 2.09132 -0.00090 0.00000 -0.01818 -0.01940 2.07192 A20 1.59317 -0.00079 0.00000 0.02125 0.01949 1.61267 A21 2.16198 0.00161 0.00000 0.03146 0.03134 2.19333 A22 2.00810 0.00376 0.00000 0.05550 0.05562 2.06372 A23 2.02842 -0.00071 0.00000 -0.01548 -0.01487 2.01355 A24 1.17641 -0.00206 0.00000 -0.02792 -0.02608 1.15033 A25 1.97612 0.00112 0.00000 0.02557 0.02513 2.00126 A26 2.03001 -0.00460 0.00000 -0.06857 -0.06891 1.96109 A27 2.07992 0.00183 0.00000 0.02525 0.02370 2.10362 A28 1.75661 0.00200 0.00000 0.02402 0.02627 1.78288 A29 1.95257 -0.00080 0.00000 -0.00109 -0.00153 1.95104 A30 1.61461 -0.00013 0.00000 -0.01934 -0.02038 1.59423 A31 1.23973 0.00401 0.00000 0.02634 0.02421 1.26395 A32 1.80783 -0.00230 0.00000 -0.03923 -0.03951 1.76831 A33 2.16020 0.00129 0.00000 0.03005 0.03065 2.19085 A34 1.79845 -0.00078 0.00000 -0.00782 -0.00756 1.79089 A35 1.95542 -0.00089 0.00000 0.00622 0.00666 1.96209 A36 2.22620 0.00026 0.00000 -0.00145 -0.00169 2.22451 D1 -0.00231 0.00067 0.00000 0.01556 0.01628 0.01397 D2 3.02476 0.00047 0.00000 0.01303 0.01396 3.03872 D3 -3.03387 0.00105 0.00000 0.02773 0.02908 -3.00479 D4 -0.00680 0.00085 0.00000 0.02519 0.02676 0.01996 D5 0.06801 -0.00049 0.00000 -0.01137 -0.01171 0.05630 D6 -3.12170 -0.00016 0.00000 -0.00566 -0.00564 -3.12734 D7 3.10964 -0.00090 0.00000 -0.02359 -0.02473 3.08491 D8 -0.08006 -0.00058 0.00000 -0.01789 -0.01866 -0.09872 D9 2.40633 0.00566 0.00000 0.12336 0.12266 2.52899 D10 0.31066 0.00198 0.00000 0.04854 0.04956 0.36022 D11 -0.79574 0.00563 0.00000 0.07735 0.07764 -0.71810 D12 -0.62699 0.00620 0.00000 0.13632 0.13637 -0.49062 D13 -2.72266 0.00252 0.00000 0.06150 0.06327 -2.65939 D14 2.45413 0.00618 0.00000 0.09031 0.09135 2.54548 D15 -0.06497 -0.00048 0.00000 -0.01098 -0.01159 -0.07656 D16 3.12480 -0.00029 0.00000 -0.00756 -0.00781 3.11699 D17 -3.10470 -0.00018 0.00000 -0.00555 -0.00616 -3.11086 D18 0.08506 0.00002 0.00000 -0.00214 -0.00237 0.08268 D19 -2.52795 -0.00291 0.00000 -0.07784 -0.07653 -2.60449 D20 -0.50553 -0.00271 0.00000 -0.07576 -0.07327 -0.57880 D21 1.40366 -0.00509 0.00000 -0.13624 -0.13617 1.26749 D22 0.50060 -0.00316 0.00000 -0.08141 -0.08002 0.42059 D23 2.52303 -0.00296 0.00000 -0.07933 -0.07675 2.44628 D24 -1.85097 -0.00534 0.00000 -0.13981 -0.13965 -1.99062 D25 0.06833 0.00011 0.00000 0.00111 0.00120 0.06953 D26 -3.06820 0.00015 0.00000 0.00097 0.00120 -3.06701 D27 -3.12274 -0.00010 0.00000 -0.00261 -0.00292 -3.12566 D28 0.02391 -0.00006 0.00000 -0.00276 -0.00292 0.02099 D29 -0.00092 0.00016 0.00000 0.00393 0.00423 0.00331 D30 -3.14054 -0.00006 0.00000 -0.00043 -0.00038 -3.14092 D31 3.13575 0.00012 0.00000 0.00409 0.00425 3.14000 D32 -0.00387 -0.00010 0.00000 -0.00027 -0.00037 -0.00423 D33 -0.06741 -0.00002 0.00000 0.00110 0.00099 -0.06642 D34 3.12414 -0.00036 0.00000 -0.00475 -0.00525 3.11889 D35 3.07214 0.00020 0.00000 0.00559 0.00576 3.07790 D36 -0.01949 -0.00013 0.00000 -0.00027 -0.00048 -0.01997 D37 -0.39480 -0.00301 0.00000 -0.06543 -0.06626 -0.46106 D38 -2.12880 -0.00364 0.00000 -0.07410 -0.07403 -2.20283 D39 1.42605 -0.00191 0.00000 -0.04752 -0.04775 1.37830 D40 -2.55949 -0.00281 0.00000 -0.07574 -0.07682 -2.63631 D41 1.98970 -0.00343 0.00000 -0.08440 -0.08459 1.90510 D42 -0.73864 -0.00171 0.00000 -0.05783 -0.05831 -0.79695 D43 1.81268 -0.00024 0.00000 -0.03307 -0.03349 1.77919 D44 0.07868 -0.00087 0.00000 -0.04173 -0.04126 0.03742 D45 -2.64966 0.00086 0.00000 -0.01516 -0.01498 -2.66464 D46 0.43026 0.00299 0.00000 0.07153 0.07249 0.50275 D47 2.17722 0.00147 0.00000 0.03649 0.03684 2.21406 D48 -1.65835 0.00035 0.00000 0.03265 0.03327 -1.62508 D49 2.57214 0.00330 0.00000 0.08315 0.08394 2.65609 D50 -1.96409 0.00178 0.00000 0.04810 0.04830 -1.91579 D51 0.48353 0.00067 0.00000 0.04427 0.04473 0.52826 D52 -1.74211 0.00271 0.00000 0.08077 0.08080 -1.66131 D53 0.00485 0.00119 0.00000 0.04572 0.04516 0.05001 D54 2.45246 0.00007 0.00000 0.04189 0.04159 2.49405 Item Value Threshold Converged? Maximum Force 0.013245 0.000450 NO RMS Force 0.002524 0.000300 NO Maximum Displacement 0.277224 0.001800 NO RMS Displacement 0.069979 0.001200 NO Predicted change in Energy=-1.176999D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978408 0.881555 -0.242659 2 6 0 0.874021 -0.560504 -0.246088 3 6 0 2.075214 -1.320030 0.066590 4 6 0 3.280928 -0.727537 0.268738 5 6 0 3.390185 0.711041 0.261743 6 6 0 2.286310 1.470058 0.056833 7 6 0 -0.079682 1.745427 -0.363066 8 6 0 -0.316365 -1.282107 -0.395163 9 1 0 1.984927 -2.407738 0.085761 10 1 0 4.183712 -1.314464 0.434160 11 1 0 4.369960 1.157159 0.426003 12 1 0 2.345163 2.559367 0.068968 13 1 0 -0.053377 2.681666 0.185203 14 1 0 -0.333910 -2.249653 0.124296 15 16 0 -1.985008 -0.279599 0.468038 16 8 0 -2.922967 -0.244292 -0.614475 17 8 0 -2.227801 -0.686568 1.812787 18 1 0 -0.916406 1.625952 -1.034162 19 1 0 -0.815869 -1.333480 -1.364164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445836 0.000000 3 C 2.479031 1.455168 0.000000 4 C 2.855223 2.467011 1.358550 0.000000 5 C 2.469852 2.864577 2.427444 1.442738 0.000000 6 C 1.465142 2.491887 2.798079 2.421485 1.355225 7 C 1.371250 2.498110 3.771632 4.220003 3.674278 8 C 2.526089 1.399983 2.436043 3.699841 4.259422 9 H 3.455486 2.180942 1.091616 2.129829 3.425274 10 H 3.943926 3.461971 2.140304 1.089434 2.182219 11 H 3.467808 3.952677 3.395807 2.182384 1.089019 12 H 2.186363 3.463685 3.888779 3.423346 2.132028 13 H 2.118501 3.399669 4.534153 4.769406 3.968292 14 H 3.414864 2.109385 2.582907 3.924889 4.759568 15 S 3.261165 2.960225 4.210589 5.288709 5.469609 16 O 4.077561 3.827901 5.157798 6.285054 6.444867 17 O 4.118694 3.725072 4.686835 5.721177 5.993398 18 H 2.184245 2.933817 4.340537 4.985386 4.589462 19 H 3.063263 2.168713 3.225771 4.451660 4.951215 6 7 8 9 10 6 C 0.000000 7 C 2.418690 0.000000 8 C 3.814791 3.036941 0.000000 9 H 3.889597 4.659703 2.606583 0.000000 10 H 3.390585 5.308015 4.575971 2.480178 0.000000 11 H 2.139109 4.557192 5.346585 4.302631 2.478643 12 H 1.090965 2.594036 4.696389 4.980179 4.303509 13 H 2.637918 1.085280 4.014659 5.483302 5.829576 14 H 4.550424 4.032719 1.098312 2.324539 4.623797 15 S 4.634063 2.902021 2.129439 4.520563 6.255013 16 O 5.525054 3.479434 2.814167 5.409090 7.262905 17 O 5.302038 3.906834 2.980487 4.867455 6.588047 18 H 3.387029 1.079237 3.037298 5.093389 6.067390 19 H 4.416172 3.320217 1.091378 3.331782 5.313204 11 12 13 14 15 11 H 0.000000 12 H 2.488667 0.000000 13 H 4.684871 2.404466 0.000000 14 H 5.815822 5.505194 4.939668 0.000000 15 S 6.515493 5.193203 3.546869 2.593337 0.000000 16 O 7.498896 6.006729 4.175556 3.357153 1.432777 17 O 6.989489 5.872733 4.326911 2.980111 1.425806 18 H 5.504318 3.567351 1.829263 4.086764 2.651346 19 H 6.025015 5.215386 4.370736 1.813055 2.415475 16 17 18 19 16 O 0.000000 17 O 2.563291 0.000000 18 H 2.774930 3.895205 0.000000 19 H 2.487615 3.536250 2.979471 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954009 0.884788 -0.212188 2 6 0 0.686694 -0.518940 -0.432487 3 6 0 1.776649 -1.453719 -0.196482 4 6 0 3.030284 -1.044952 0.130579 5 6 0 3.302557 0.356265 0.340219 6 6 0 2.303727 1.263461 0.213851 7 6 0 0.008308 1.877416 -0.238006 8 6 0 -0.569057 -1.063981 -0.725700 9 1 0 1.562472 -2.514246 -0.341520 10 1 0 3.851111 -1.753349 0.236800 11 1 0 4.317255 0.653707 0.600751 12 1 0 2.485331 2.324844 0.389040 13 1 0 0.113444 2.715557 0.443390 14 1 0 -0.722382 -2.086796 -0.356061 15 16 0 -2.153951 -0.002869 0.221222 16 8 0 -3.026581 0.299114 -0.874302 17 8 0 -2.508281 -0.566145 1.482211 18 1 0 -0.802008 1.956312 -0.946466 19 1 0 -1.022144 -0.915907 -1.707480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1766870 0.5817346 0.5215784 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 329.8019610806 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.004244 -0.002418 -0.006992 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.299778200945E-01 A.U. after 17 cycles NFock= 16 Conv=0.97D-08 -V/T= 1.0009 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 -0.003063897 0.006447540 -0.001387468 2 6 -0.002446275 -0.002968683 -0.001529673 3 6 0.001903336 -0.000209067 0.005609114 4 6 -0.001599889 -0.001371850 -0.000381420 5 6 -0.001321440 0.001382138 0.000190535 6 6 0.002017745 -0.000779746 0.004398386 7 6 -0.003426882 -0.009429226 0.002068702 8 6 0.004475078 -0.004151925 -0.002336027 9 1 -0.000179085 0.000133772 0.000141849 10 1 0.000008407 0.000193672 0.000067228 11 1 0.000033755 -0.000203554 0.000111087 12 1 -0.000065113 -0.000123893 -0.000318091 13 1 -0.000623832 0.003424386 -0.007889475 14 1 -0.000748498 -0.002309204 -0.004890953 15 16 0.008805886 0.006503321 -0.001150329 16 8 -0.000301690 0.001264556 0.002189708 17 8 0.001590445 -0.000429072 -0.000792658 18 1 -0.001498325 -0.003234022 0.004879793 19 1 -0.003559726 0.005860857 0.001019692 ------------------------------------------------------------------- Cartesian Forces: Max 0.009429226 RMS 0.003258282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010330165 RMS 0.002029714 Search for a saddle point. Step number 10 out of a maximum of 114 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 --- -0.04768 0.00228 0.00537 0.01008 0.01167 Eigenvalues --- 0.01247 0.01331 0.01767 0.01898 0.02033 Eigenvalues --- 0.02173 0.02491 0.02732 0.02738 0.02981 Eigenvalues --- 0.03015 0.03428 0.03952 0.04110 0.05045 Eigenvalues --- 0.05976 0.07019 0.07486 0.08236 0.08828 Eigenvalues --- 0.10750 0.10937 0.10962 0.12085 0.12973 Eigenvalues --- 0.14829 0.15339 0.15611 0.23998 0.24119 Eigenvalues --- 0.24156 0.25105 0.25448 0.26400 0.26446 Eigenvalues --- 0.27717 0.28106 0.33929 0.35774 0.44718 Eigenvalues --- 0.46335 0.47950 0.51546 0.53626 0.54205 Eigenvalues --- 0.68788 Eigenvectors required to have negative eigenvalues: R14 R17 D14 D11 D24 1 -0.64493 -0.50128 -0.24370 -0.23851 0.17035 D21 A31 A24 D42 D23 1 0.16410 0.15698 0.13912 0.10790 0.10291 RFO step: Lambda0=1.065177140D-05 Lambda=-1.68964293D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07016038 RMS(Int)= 0.00660797 Iteration 2 RMS(Cart)= 0.00878988 RMS(Int)= 0.00080468 Iteration 3 RMS(Cart)= 0.00002017 RMS(Int)= 0.00080458 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00080458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73223 0.00376 0.00000 0.01151 0.01103 2.74326 R2 2.76872 0.00131 0.00000 0.00879 0.00866 2.77737 R3 2.59129 -0.00238 0.00000 -0.01475 -0.01504 2.57625 R4 2.74987 0.00139 0.00000 0.00734 0.00730 2.75716 R5 2.64559 -0.00181 0.00000 -0.02077 -0.02076 2.62482 R6 2.56729 -0.00164 0.00000 -0.00816 -0.00800 2.55929 R7 2.06286 -0.00012 0.00000 -0.00064 -0.00064 2.06222 R8 2.72638 0.00090 0.00000 0.00937 0.00956 2.73594 R9 2.05873 -0.00009 0.00000 0.00008 0.00008 2.05881 R10 2.56100 -0.00109 0.00000 -0.00706 -0.00704 2.55397 R11 2.05795 -0.00004 0.00000 0.00038 0.00038 2.05833 R12 2.06163 -0.00013 0.00000 -0.00030 -0.00030 2.06132 R13 2.05088 -0.00105 0.00000 0.00180 0.00180 2.05268 R14 5.48403 -0.01033 0.00000 -0.26102 -0.26030 5.22373 R15 2.03946 -0.00151 0.00000 -0.00283 -0.00283 2.03663 R16 2.07551 -0.00027 0.00000 -0.00535 -0.00535 2.07015 R17 4.02406 -0.00135 0.00000 0.03897 0.03842 4.06248 R18 2.06241 0.00045 0.00000 -0.00154 -0.00154 2.06086 R19 2.70756 -0.00143 0.00000 -0.00171 -0.00171 2.70584 R20 2.69438 -0.00090 0.00000 -0.00173 -0.00173 2.69265 A1 2.05506 -0.00119 0.00000 -0.00691 -0.00651 2.04855 A2 2.18026 0.00043 0.00000 -0.00698 -0.00823 2.17202 A3 2.04173 0.00072 0.00000 0.01312 0.01387 2.05560 A4 2.04933 0.00014 0.00000 0.00524 0.00512 2.05445 A5 2.18430 -0.00035 0.00000 -0.02239 -0.02347 2.16082 A6 2.04399 0.00018 0.00000 0.01658 0.01777 2.06175 A7 2.13760 -0.00035 0.00000 -0.00436 -0.00456 2.13304 A8 2.04382 0.00002 0.00000 -0.00289 -0.00278 2.04104 A9 2.10059 0.00033 0.00000 0.00728 0.00736 2.10795 A10 2.09596 0.00054 0.00000 0.00185 0.00195 2.09790 A11 2.12126 -0.00009 0.00000 0.00317 0.00312 2.12438 A12 2.06596 -0.00045 0.00000 -0.00501 -0.00506 2.06090 A13 2.09151 0.00077 0.00000 0.00418 0.00413 2.09564 A14 2.06675 -0.00060 0.00000 -0.00601 -0.00598 2.06077 A15 2.12492 -0.00017 0.00000 0.00182 0.00185 2.12676 A16 2.13301 0.00008 0.00000 0.00031 -0.00001 2.13300 A17 2.03923 -0.00017 0.00000 -0.00300 -0.00286 2.03637 A18 2.11017 0.00010 0.00000 0.00298 0.00315 2.11332 A19 2.07192 0.00008 0.00000 -0.00517 -0.00526 2.06665 A20 1.61267 -0.00111 0.00000 0.00734 0.00532 1.61799 A21 2.19333 0.00077 0.00000 0.02349 0.02321 2.21654 A22 2.06372 0.00216 0.00000 0.03810 0.03814 2.10186 A23 2.01355 -0.00081 0.00000 -0.02079 -0.02065 1.99290 A24 1.15033 -0.00097 0.00000 -0.01262 -0.01079 1.13954 A25 2.00126 0.00134 0.00000 0.02602 0.02552 2.02677 A26 1.96109 -0.00435 0.00000 -0.07924 -0.07951 1.88159 A27 2.10362 0.00167 0.00000 0.02741 0.02506 2.12867 A28 1.78288 0.00153 0.00000 0.02937 0.03179 1.81467 A29 1.95104 -0.00062 0.00000 -0.00030 -0.00083 1.95021 A30 1.59423 -0.00049 0.00000 -0.02345 -0.02435 1.56988 A31 1.26395 0.00267 0.00000 0.02902 0.02675 1.29070 A32 1.76831 -0.00211 0.00000 -0.04742 -0.04762 1.72069 A33 2.19085 0.00105 0.00000 0.03041 0.03074 2.22159 A34 1.79089 -0.00091 0.00000 -0.01121 -0.01075 1.78014 A35 1.96209 -0.00016 0.00000 0.01146 0.01166 1.97374 A36 2.22451 0.00038 0.00000 0.00176 0.00152 2.22603 D1 0.01397 0.00059 0.00000 0.01936 0.02011 0.03408 D2 3.03872 0.00036 0.00000 0.01454 0.01549 3.05421 D3 -3.00479 0.00093 0.00000 0.02610 0.02747 -2.97732 D4 0.01996 0.00069 0.00000 0.02128 0.02285 0.04281 D5 0.05630 -0.00054 0.00000 -0.01878 -0.01912 0.03718 D6 -3.12734 -0.00024 0.00000 -0.01085 -0.01083 -3.13816 D7 3.08491 -0.00085 0.00000 -0.02629 -0.02744 3.05747 D8 -0.09872 -0.00056 0.00000 -0.01836 -0.01915 -0.11787 D9 2.52899 0.00403 0.00000 0.10737 0.10695 2.63594 D10 0.36022 0.00214 0.00000 0.05814 0.05893 0.41915 D11 -0.71810 0.00452 0.00000 0.07636 0.07670 -0.64140 D12 -0.49062 0.00448 0.00000 0.11533 0.11564 -0.37498 D13 -2.65939 0.00259 0.00000 0.06610 0.06762 -2.59176 D14 2.54548 0.00497 0.00000 0.08432 0.08539 2.63087 D15 -0.07656 -0.00033 0.00000 -0.00950 -0.01016 -0.08672 D16 3.11699 -0.00032 0.00000 -0.01044 -0.01072 3.10627 D17 -3.11086 -0.00008 0.00000 -0.00247 -0.00304 -3.11390 D18 0.08268 -0.00006 0.00000 -0.00340 -0.00359 0.07909 D19 -2.60449 -0.00229 0.00000 -0.07193 -0.07058 -2.67507 D20 -0.57880 -0.00249 0.00000 -0.07259 -0.06987 -0.64867 D21 1.26749 -0.00531 0.00000 -0.14466 -0.14473 1.12276 D22 0.42059 -0.00253 0.00000 -0.07742 -0.07600 0.34459 D23 2.44628 -0.00273 0.00000 -0.07808 -0.07529 2.37099 D24 -1.99062 -0.00555 0.00000 -0.15014 -0.15015 -2.14076 D25 0.06953 -0.00001 0.00000 -0.00249 -0.00240 0.06712 D26 -3.06701 0.00000 0.00000 -0.00329 -0.00305 -3.07006 D27 -3.12566 -0.00003 0.00000 -0.00184 -0.00214 -3.12780 D28 0.02099 -0.00002 0.00000 -0.00263 -0.00279 0.01820 D29 0.00331 0.00012 0.00000 0.00384 0.00416 0.00747 D30 -3.14092 0.00001 0.00000 0.00114 0.00120 -3.13972 D31 3.14000 0.00011 0.00000 0.00464 0.00481 -3.13838 D32 -0.00423 0.00000 0.00000 0.00194 0.00184 -0.00239 D33 -0.06642 0.00012 0.00000 0.00676 0.00666 -0.05976 D34 3.11889 -0.00018 0.00000 -0.00134 -0.00185 3.11704 D35 3.07790 0.00024 0.00000 0.00957 0.00975 3.08765 D36 -0.01997 -0.00006 0.00000 0.00146 0.00124 -0.01873 D37 -0.46106 -0.00297 0.00000 -0.07518 -0.07610 -0.53716 D38 -2.20283 -0.00300 0.00000 -0.08122 -0.08129 -2.28412 D39 1.37830 -0.00156 0.00000 -0.04608 -0.04644 1.33186 D40 -2.63631 -0.00323 0.00000 -0.09000 -0.09054 -2.72685 D41 1.90510 -0.00326 0.00000 -0.09604 -0.09573 1.80938 D42 -0.79695 -0.00182 0.00000 -0.06090 -0.06088 -0.85784 D43 1.77919 -0.00121 0.00000 -0.04866 -0.04916 1.73003 D44 0.03742 -0.00124 0.00000 -0.05470 -0.05435 -0.01693 D45 -2.66464 0.00020 0.00000 -0.01956 -0.01950 -2.68414 D46 0.50275 0.00263 0.00000 0.07569 0.07688 0.57963 D47 2.21406 0.00113 0.00000 0.03370 0.03426 2.24832 D48 -1.62508 0.00069 0.00000 0.03556 0.03632 -1.58875 D49 2.65609 0.00291 0.00000 0.08374 0.08453 2.74062 D50 -1.91579 0.00141 0.00000 0.04175 0.04191 -1.87387 D51 0.52826 0.00097 0.00000 0.04360 0.04398 0.57224 D52 -1.66131 0.00233 0.00000 0.08112 0.08089 -1.58041 D53 0.05001 0.00083 0.00000 0.03913 0.03828 0.08828 D54 2.49405 0.00039 0.00000 0.04098 0.04034 2.53439 Item Value Threshold Converged? Maximum Force 0.010330 0.000450 NO RMS Force 0.002030 0.000300 NO Maximum Displacement 0.291369 0.001800 NO RMS Displacement 0.074413 0.001200 NO Predicted change in Energy=-9.494964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957880 0.859090 -0.268464 2 6 0 0.878346 -0.590354 -0.280217 3 6 0 2.079578 -1.338664 0.074517 4 6 0 3.265967 -0.729776 0.310967 5 6 0 3.358433 0.715007 0.297977 6 6 0 2.257909 1.461900 0.058077 7 6 0 -0.114497 1.691297 -0.394980 8 6 0 -0.301396 -1.298066 -0.471687 9 1 0 1.996481 -2.426588 0.094675 10 1 0 4.172604 -1.299904 0.510765 11 1 0 4.329938 1.168224 0.490786 12 1 0 2.303989 2.551696 0.066879 13 1 0 -0.069276 2.668101 0.077999 14 1 0 -0.340521 -2.299361 -0.029022 15 16 0 -1.878523 -0.228567 0.523482 16 8 0 -2.864919 -0.124131 -0.509168 17 8 0 -2.073615 -0.647369 1.871388 18 1 0 -0.981663 1.541749 -1.017215 19 1 0 -0.859275 -1.248032 -1.407419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451672 0.000000 3 C 2.491178 1.459029 0.000000 4 C 2.861381 2.463671 1.354317 0.000000 5 C 2.470682 2.861662 2.429603 1.447797 0.000000 6 C 1.469723 2.495874 2.806285 2.425609 1.351500 7 C 1.363293 2.490951 3.770286 4.217522 3.673496 8 C 2.506072 1.388995 2.443159 3.696158 4.247257 9 H 3.465002 2.182321 1.091279 2.130152 3.430141 10 H 3.950050 3.461394 2.138357 1.089474 2.183579 11 H 3.470273 3.949751 3.394391 2.183294 1.089221 12 H 2.188465 3.467767 3.896835 3.428271 2.130418 13 H 2.108935 3.412306 4.546620 4.766937 3.951222 14 H 3.423300 2.114104 2.605866 3.947904 4.782844 15 S 3.139325 2.894330 4.135269 5.173215 5.326058 16 O 3.954549 3.779129 5.124825 6.215078 6.331331 17 O 4.004791 3.653317 4.577735 5.563528 5.817116 18 H 2.188260 2.923809 4.342794 4.996625 4.609736 19 H 3.006532 2.173120 3.292598 4.498785 4.954892 6 7 8 9 10 6 C 0.000000 7 C 2.426148 0.000000 8 C 3.801067 2.996182 0.000000 9 H 3.897438 4.653274 2.621939 0.000000 10 H 3.390950 5.305363 4.580599 2.485570 0.000000 11 H 2.137004 4.561928 5.334622 4.304021 2.473218 12 H 1.090805 2.608194 4.679610 4.987850 4.303902 13 H 2.621280 1.086232 4.010799 5.497589 5.824593 14 H 4.572363 4.013771 1.095479 2.343729 4.653877 15 S 4.492700 2.764279 2.149772 4.475581 6.145247 16 O 5.392647 3.297521 2.819784 5.412869 7.207595 17 O 5.147739 3.800517 3.009015 4.784142 6.425912 18 H 3.414302 1.077738 2.970676 5.084618 6.080804 19 H 4.382722 3.196777 1.090562 3.435203 5.385343 11 12 13 14 15 11 H 0.000000 12 H 2.489610 0.000000 13 H 4.666166 2.376144 0.000000 14 H 5.840165 5.525883 4.976012 0.000000 15 S 6.363732 5.042991 3.444200 2.637973 0.000000 16 O 7.378080 5.848889 3.994615 3.366712 1.431870 17 O 6.797642 5.714341 4.269188 3.056837 1.424889 18 H 5.534139 3.604270 1.816758 4.017675 2.512394 19 H 6.030705 5.159237 4.262237 1.809523 2.409679 16 17 18 19 16 O 0.000000 17 O 2.562614 0.000000 18 H 2.565136 3.785317 0.000000 19 H 2.468323 3.547674 2.819596 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888730 0.880870 -0.248564 2 6 0 0.673529 -0.534170 -0.490844 3 6 0 1.777763 -1.445975 -0.211480 4 6 0 3.001731 -1.004013 0.163680 5 6 0 3.230688 0.408903 0.381315 6 6 0 2.220201 1.291577 0.218973 7 6 0 -0.091879 1.827274 -0.284524 8 6 0 -0.555596 -1.080815 -0.836874 9 1 0 1.591404 -2.510115 -0.365643 10 1 0 3.838339 -1.687095 0.306649 11 1 0 4.228727 0.726320 0.680594 12 1 0 2.368368 2.356906 0.400567 13 1 0 0.019586 2.710868 0.337358 14 1 0 -0.712994 -2.128653 -0.558781 15 16 0 -2.076426 -0.020781 0.251670 16 8 0 -2.991075 0.339526 -0.789409 17 8 0 -2.383014 -0.618095 1.508463 18 1 0 -0.934243 1.863228 -0.955827 19 1 0 -1.054668 -0.832315 -1.774158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1471706 0.6060829 0.5435508 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 331.5598376998 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.004000 -0.003356 -0.006923 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.208546940115E-01 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 1.0006 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 0.003842289 0.000605314 -0.000293134 2 6 0.001854688 -0.000381729 -0.000706410 3 6 -0.001948872 -0.000152198 0.003518014 4 6 0.000971494 0.001414078 0.000042754 5 6 0.000709814 -0.001736017 0.000709678 6 6 -0.002078402 -0.000002420 0.002612626 7 6 -0.004963374 -0.003508637 0.002708846 8 6 0.002177518 -0.005534014 -0.002691292 9 1 -0.000131908 0.000084129 0.000191068 10 1 -0.000021895 0.000158021 0.000166115 11 1 0.000022287 -0.000148821 0.000069720 12 1 -0.000026592 -0.000083485 -0.000416898 13 1 -0.002026398 0.002677368 -0.006069832 14 1 -0.000821117 -0.001882636 -0.004241082 15 16 0.005034711 0.004589586 0.001034383 16 8 -0.001369807 0.001245549 0.001632657 17 8 0.001704896 -0.000166682 -0.000479502 18 1 -0.000541443 -0.002012620 0.001430969 19 1 -0.002387888 0.004835215 0.000781320 ------------------------------------------------------------------- Cartesian Forces: Max 0.006069832 RMS 0.002309297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006335338 RMS 0.001544752 Search for a saddle point. Step number 11 out of a maximum of 114 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 --- -0.04754 0.00224 0.00488 0.01023 0.01168 Eigenvalues --- 0.01250 0.01368 0.01774 0.01950 0.02079 Eigenvalues --- 0.02199 0.02501 0.02731 0.02737 0.02975 Eigenvalues --- 0.03016 0.03447 0.03937 0.04124 0.05058 Eigenvalues --- 0.05996 0.06921 0.07407 0.08208 0.08837 Eigenvalues --- 0.10750 0.10934 0.10963 0.11819 0.12894 Eigenvalues --- 0.14799 0.15334 0.15592 0.23999 0.24116 Eigenvalues --- 0.24213 0.25080 0.25448 0.26402 0.26443 Eigenvalues --- 0.27720 0.28106 0.33664 0.35966 0.44720 Eigenvalues --- 0.46260 0.47950 0.51537 0.53628 0.54200 Eigenvalues --- 0.68757 Eigenvectors required to have negative eigenvalues: R14 R17 D14 D11 D24 1 -0.63619 -0.50106 -0.24610 -0.24173 0.17747 D21 A31 A24 D42 D23 1 0.17307 0.16137 0.13360 0.11143 0.10589 RFO step: Lambda0=3.423446788D-06 Lambda=-1.23191983D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.07757525 RMS(Int)= 0.00641922 Iteration 2 RMS(Cart)= 0.00865981 RMS(Int)= 0.00097854 Iteration 3 RMS(Cart)= 0.00002040 RMS(Int)= 0.00097846 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00097846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74326 0.00146 0.00000 0.00671 0.00626 2.74953 R2 2.77737 -0.00078 0.00000 -0.00590 -0.00609 2.77128 R3 2.57625 0.00357 0.00000 0.01223 0.01164 2.58789 R4 2.75716 -0.00035 0.00000 -0.00435 -0.00437 2.75280 R5 2.62482 0.00154 0.00000 -0.00393 -0.00350 2.62132 R6 2.55929 0.00095 0.00000 0.00668 0.00690 2.56619 R7 2.06222 -0.00007 0.00000 -0.00097 -0.00097 2.06125 R8 2.73594 -0.00106 0.00000 -0.00217 -0.00196 2.73398 R9 2.05881 -0.00007 0.00000 -0.00030 -0.00030 2.05851 R10 2.55397 0.00133 0.00000 0.00778 0.00777 2.56173 R11 2.05833 -0.00003 0.00000 0.00003 0.00003 2.05836 R12 2.06132 -0.00009 0.00000 -0.00077 -0.00077 2.06055 R13 2.05268 -0.00032 0.00000 0.00241 0.00241 2.05509 R14 5.22373 -0.00634 0.00000 -0.25465 -0.25378 4.96995 R15 2.03663 -0.00011 0.00000 0.00064 0.00064 2.03727 R16 2.07015 0.00004 0.00000 -0.00605 -0.00605 2.06411 R17 4.06248 0.00121 0.00000 0.07248 0.07171 4.13419 R18 2.06086 0.00077 0.00000 -0.00115 -0.00115 2.05971 R19 2.70584 -0.00014 0.00000 0.00024 0.00024 2.70609 R20 2.69265 -0.00064 0.00000 -0.00183 -0.00183 2.69082 A1 2.04855 -0.00031 0.00000 0.00022 0.00088 2.04943 A2 2.17202 0.00011 0.00000 -0.01417 -0.01595 2.15607 A3 2.05560 0.00016 0.00000 0.01343 0.01443 2.07003 A4 2.05445 0.00019 0.00000 0.00502 0.00467 2.05913 A5 2.16082 -0.00021 0.00000 -0.02467 -0.02551 2.13532 A6 2.06175 -0.00002 0.00000 0.01878 0.01992 2.08167 A7 2.13304 -0.00016 0.00000 -0.00578 -0.00593 2.12711 A8 2.04104 -0.00001 0.00000 0.00325 0.00332 2.04436 A9 2.10795 0.00017 0.00000 0.00281 0.00286 2.11080 A10 2.09790 0.00004 0.00000 0.00147 0.00162 2.09952 A11 2.12438 0.00012 0.00000 -0.00159 -0.00166 2.12272 A12 2.06090 -0.00016 0.00000 0.00013 0.00005 2.06095 A13 2.09564 0.00021 0.00000 0.00319 0.00309 2.09873 A14 2.06077 -0.00026 0.00000 -0.00044 -0.00040 2.06037 A15 2.12676 0.00005 0.00000 -0.00275 -0.00270 2.12406 A16 2.13300 0.00004 0.00000 -0.00372 -0.00416 2.12884 A17 2.03637 -0.00015 0.00000 0.00388 0.00407 2.04044 A18 2.11332 0.00011 0.00000 0.00007 0.00029 2.11361 A19 2.06665 0.00062 0.00000 -0.00411 -0.00334 2.06332 A20 1.61799 -0.00146 0.00000 0.00417 0.00122 1.61920 A21 2.21654 0.00044 0.00000 0.03308 0.03216 2.24870 A22 2.10186 0.00101 0.00000 0.00215 0.00254 2.10440 A23 1.99290 -0.00107 0.00000 -0.03474 -0.03551 1.95738 A24 1.13954 0.00082 0.00000 0.04806 0.04946 1.18900 A25 2.02677 0.00091 0.00000 0.02404 0.02335 2.05013 A26 1.88159 -0.00365 0.00000 -0.08543 -0.08589 1.79570 A27 2.12867 0.00102 0.00000 0.01902 0.01738 2.14606 A28 1.81467 0.00145 0.00000 0.03001 0.03286 1.84753 A29 1.95021 -0.00048 0.00000 0.00058 0.00008 1.95030 A30 1.56988 0.00006 0.00000 -0.00999 -0.01149 1.55839 A31 1.29070 0.00226 0.00000 0.02192 0.01874 1.30944 A32 1.72069 -0.00172 0.00000 -0.03544 -0.03587 1.68483 A33 2.22159 0.00074 0.00000 0.01663 0.01740 2.23899 A34 1.78014 -0.00046 0.00000 0.00236 0.00276 1.78290 A35 1.97374 -0.00009 0.00000 0.01327 0.01424 1.98798 A36 2.22603 0.00018 0.00000 -0.00267 -0.00337 2.22266 D1 0.03408 0.00043 0.00000 0.01702 0.01799 0.05207 D2 3.05421 -0.00001 0.00000 0.00983 0.01092 3.06513 D3 -2.97732 0.00081 0.00000 0.02077 0.02255 -2.95478 D4 0.04281 0.00037 0.00000 0.01358 0.01548 0.05829 D5 0.03718 -0.00042 0.00000 -0.02045 -0.02086 0.01632 D6 -3.13816 -0.00022 0.00000 -0.01295 -0.01291 3.13211 D7 3.05747 -0.00078 0.00000 -0.02599 -0.02745 3.03002 D8 -0.11787 -0.00057 0.00000 -0.01849 -0.01950 -0.13737 D9 2.63594 0.00266 0.00000 0.08101 0.08060 2.71654 D10 0.41915 0.00217 0.00000 0.07732 0.07818 0.49733 D11 -0.64140 0.00248 0.00000 0.02327 0.02343 -0.61797 D12 -0.37498 0.00308 0.00000 0.08569 0.08617 -0.28881 D13 -2.59176 0.00258 0.00000 0.08200 0.08374 -2.50802 D14 2.63087 0.00289 0.00000 0.02796 0.02900 2.65987 D15 -0.08672 -0.00021 0.00000 -0.00439 -0.00519 -0.09191 D16 3.10627 -0.00035 0.00000 -0.01074 -0.01109 3.09518 D17 -3.11390 0.00022 0.00000 0.00543 0.00486 -3.10904 D18 0.07909 0.00008 0.00000 -0.00091 -0.00104 0.07805 D19 -2.67507 -0.00173 0.00000 -0.06203 -0.06045 -2.73552 D20 -0.64867 -0.00191 0.00000 -0.06982 -0.06627 -0.71494 D21 1.12276 -0.00394 0.00000 -0.13378 -0.13334 0.98943 D22 0.34459 -0.00216 0.00000 -0.07015 -0.06865 0.27594 D23 2.37099 -0.00234 0.00000 -0.07794 -0.07446 2.29652 D24 -2.14076 -0.00436 0.00000 -0.14190 -0.14153 -2.28230 D25 0.06712 -0.00006 0.00000 -0.00621 -0.00604 0.06108 D26 -3.07006 -0.00012 0.00000 -0.00900 -0.00870 -3.07876 D27 -3.12780 0.00009 0.00000 0.00037 0.00008 -3.12772 D28 0.01820 0.00003 0.00000 -0.00242 -0.00258 0.01562 D29 0.00747 0.00008 0.00000 0.00317 0.00354 0.01101 D30 -3.13972 0.00003 0.00000 0.00195 0.00195 -3.13777 D31 -3.13838 0.00014 0.00000 0.00586 0.00611 -3.13227 D32 -0.00239 0.00008 0.00000 0.00463 0.00452 0.00213 D33 -0.05976 0.00015 0.00000 0.01040 0.01021 -0.04956 D34 3.11704 -0.00005 0.00000 0.00251 0.00186 3.11890 D35 3.08765 0.00021 0.00000 0.01167 0.01185 3.09950 D36 -0.01873 0.00000 0.00000 0.00378 0.00350 -0.01523 D37 -0.53716 -0.00271 0.00000 -0.09035 -0.09107 -0.62822 D38 -2.28412 -0.00292 0.00000 -0.10446 -0.10475 -2.38886 D39 1.33186 -0.00127 0.00000 -0.05923 -0.06015 1.27171 D40 -2.72685 -0.00287 0.00000 -0.08937 -0.08901 -2.81586 D41 1.80938 -0.00308 0.00000 -0.10348 -0.10269 1.70668 D42 -0.85784 -0.00143 0.00000 -0.05825 -0.05810 -0.91593 D43 1.73003 -0.00165 0.00000 -0.07026 -0.07040 1.65962 D44 -0.01693 -0.00186 0.00000 -0.08438 -0.08408 -0.10101 D45 -2.68414 -0.00022 0.00000 -0.03914 -0.03949 -2.72363 D46 0.57963 0.00260 0.00000 0.08728 0.08868 0.66830 D47 2.24832 0.00132 0.00000 0.05325 0.05370 2.30203 D48 -1.58875 0.00107 0.00000 0.06293 0.06389 -1.52487 D49 2.74062 0.00259 0.00000 0.08803 0.08899 2.82961 D50 -1.87387 0.00131 0.00000 0.05400 0.05402 -1.81985 D51 0.57224 0.00106 0.00000 0.06369 0.06420 0.63644 D52 -1.58041 0.00226 0.00000 0.08900 0.08918 -1.49123 D53 0.08828 0.00098 0.00000 0.05497 0.05420 0.14249 D54 2.53439 0.00073 0.00000 0.06465 0.06439 2.59878 Item Value Threshold Converged? Maximum Force 0.006335 0.000450 NO RMS Force 0.001545 0.000300 NO Maximum Displacement 0.361504 0.001800 NO RMS Displacement 0.081429 0.001200 NO Predicted change in Energy=-7.045591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944942 0.831908 -0.296305 2 6 0 0.888453 -0.621764 -0.321432 3 6 0 2.080923 -1.358984 0.074234 4 6 0 3.251368 -0.731053 0.356785 5 6 0 3.325983 0.713727 0.344311 6 6 0 2.224436 1.452007 0.062851 7 6 0 -0.155780 1.634332 -0.437444 8 6 0 -0.289322 -1.314680 -0.559923 9 1 0 2.009534 -2.447246 0.093177 10 1 0 4.155707 -1.289200 0.596065 11 1 0 4.283898 1.179147 0.572818 12 1 0 2.259816 2.541804 0.070190 13 1 0 -0.117022 2.638301 -0.021258 14 1 0 -0.353142 -2.341212 -0.192185 15 16 0 -1.765435 -0.176590 0.585486 16 8 0 -2.822739 -0.010871 -0.365969 17 8 0 -1.882316 -0.586482 1.944116 18 1 0 -1.029678 1.481725 -1.050027 19 1 0 -0.892184 -1.168617 -1.456149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454986 0.000000 3 C 2.495548 1.456719 0.000000 4 C 2.861638 2.460750 1.357967 0.000000 5 C 2.468545 2.858024 2.432950 1.446759 0.000000 6 C 1.466500 2.496608 2.814675 2.430378 1.355612 7 C 1.369450 2.488745 3.771551 4.223091 3.685286 8 C 2.490129 1.387142 2.454013 3.703709 4.242936 9 H 3.469569 2.181997 1.090766 2.134704 3.433345 10 H 3.950245 3.458644 2.140538 1.089317 2.182553 11 H 3.467648 3.946139 3.397616 2.182121 1.089235 12 H 2.187912 3.470183 3.904890 3.431749 2.133945 13 H 2.113403 3.424778 4.562714 4.779279 3.961302 14 H 3.429949 2.124797 2.638261 3.985783 4.812114 15 S 3.023370 2.839684 4.056341 5.052528 5.174299 16 O 3.861418 3.761399 5.104614 6.159205 6.231880 17 O 3.876171 3.579261 4.449772 5.375428 5.601455 18 H 2.211218 2.938493 4.359980 5.020245 4.637433 19 H 2.953366 2.181123 3.349280 4.543920 4.957601 6 7 8 9 10 6 C 0.000000 7 C 2.439051 0.000000 8 C 3.789642 2.954574 0.000000 9 H 3.905289 4.650745 2.644615 0.000000 10 H 3.395341 5.310753 4.592955 2.489984 0.000000 11 H 2.139136 4.575868 5.330724 4.307379 2.471783 12 H 1.090395 2.629886 4.665578 4.995377 4.306685 13 H 2.626175 1.087505 3.993232 5.513450 5.836314 14 H 4.593197 3.987988 1.092279 2.382207 4.696571 15 S 4.341031 2.629984 2.187721 4.432679 6.024776 16 O 5.272370 3.134402 2.855825 5.431170 7.159493 17 O 4.955806 3.685752 3.055833 4.694136 6.226457 18 H 3.439279 1.078074 2.933975 5.097111 6.105396 19 H 4.346073 3.071900 1.089953 3.529203 5.450442 11 12 13 14 15 11 H 0.000000 12 H 2.491260 0.000000 13 H 4.674415 2.380553 0.000000 14 H 5.871992 5.544387 4.988037 0.000000 15 S 6.199404 4.884449 3.317983 2.699062 0.000000 16 O 7.266482 5.704275 3.802347 3.399941 1.431999 17 O 6.558971 5.518607 4.168714 3.159309 1.423919 18 H 5.564106 3.633102 1.796935 3.975983 2.442591 19 H 6.034942 5.102160 4.141547 1.806419 2.432069 16 17 18 19 16 O 0.000000 17 O 2.559729 0.000000 18 H 2.431223 3.737561 0.000000 19 H 2.501182 3.589017 2.684800 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826775 0.871983 -0.297858 2 6 0 0.668585 -0.551171 -0.555915 3 6 0 1.780061 -1.433202 -0.226263 4 6 0 2.973436 -0.951635 0.207354 5 6 0 3.151268 0.467133 0.427774 6 6 0 2.123640 1.325320 0.215222 7 6 0 -0.203774 1.771579 -0.361811 8 6 0 -0.539320 -1.102961 -0.956735 9 1 0 1.630426 -2.502139 -0.383596 10 1 0 3.820016 -1.610221 0.397557 11 1 0 4.124661 0.813928 0.772262 12 1 0 2.235974 2.394570 0.397013 13 1 0 -0.118383 2.692835 0.209732 14 1 0 -0.697673 -2.165630 -0.759933 15 16 0 -1.995919 -0.041834 0.283607 16 8 0 -2.980576 0.352566 -0.678434 17 8 0 -2.221883 -0.646215 1.552942 18 1 0 -1.048519 1.785522 -1.031479 19 1 0 -1.076153 -0.772611 -1.845936 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1060929 0.6309148 0.5680197 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 333.0861865004 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.000750 -0.004863 -0.008812 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142336930854E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0004 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 -0.000991194 0.000442317 -0.001479858 2 6 0.000042511 0.001317115 -0.001349256 3 6 0.001298787 0.001658316 0.002927220 4 6 -0.002317293 -0.000368791 -0.000530682 5 6 -0.002299608 0.000388732 -0.000111042 6 6 0.000479764 -0.002186972 0.002716301 7 6 0.000298188 -0.003112772 0.004755624 8 6 0.001673940 -0.002763560 -0.000418867 9 1 -0.000054207 0.000164355 0.000097238 10 1 -0.000106841 0.000116954 0.000138487 11 1 -0.000042893 -0.000111722 -0.000048974 12 1 0.000014641 -0.000177016 -0.000403602 13 1 -0.001898581 0.001342276 -0.003813406 14 1 -0.000726804 -0.001064293 -0.003317817 15 16 0.003714020 0.002568314 -0.000888341 16 8 -0.001408175 0.000346653 0.001879633 17 8 0.002066714 0.000082852 -0.000073518 18 1 0.001499893 -0.002636018 -0.001383226 19 1 -0.001242863 0.003993260 0.001304086 ------------------------------------------------------------------- Cartesian Forces: Max 0.004755624 RMS 0.001781406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004048614 RMS 0.001200489 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04741 0.00256 0.00527 0.01071 0.01168 Eigenvalues --- 0.01255 0.01403 0.01785 0.01952 0.02070 Eigenvalues --- 0.02169 0.02496 0.02732 0.02737 0.02973 Eigenvalues --- 0.03017 0.03443 0.03993 0.04137 0.05159 Eigenvalues --- 0.06030 0.06794 0.07328 0.08169 0.08863 Eigenvalues --- 0.10748 0.10928 0.10965 0.11537 0.12915 Eigenvalues --- 0.14765 0.15333 0.15577 0.24000 0.24112 Eigenvalues --- 0.24257 0.25051 0.25450 0.26404 0.26440 Eigenvalues --- 0.27721 0.28106 0.33379 0.36034 0.44720 Eigenvalues --- 0.46161 0.47950 0.51529 0.53624 0.54198 Eigenvalues --- 0.68852 Eigenvectors required to have negative eigenvalues: R14 R17 D14 D11 D24 1 -0.64153 -0.49642 -0.24729 -0.24418 0.17625 D21 A31 A24 D42 D23 1 0.17424 0.16586 0.13053 0.11042 0.10536 RFO step: Lambda0=2.817307973D-06 Lambda=-8.41008928D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.10817717 RMS(Int)= 0.00679126 Iteration 2 RMS(Cart)= 0.00913697 RMS(Int)= 0.00136585 Iteration 3 RMS(Cart)= 0.00002522 RMS(Int)= 0.00136579 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00136579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74953 -0.00146 0.00000 -0.00726 -0.00806 2.74147 R2 2.77128 -0.00135 0.00000 0.00457 0.00426 2.77555 R3 2.58789 -0.00236 0.00000 -0.01318 -0.01406 2.57382 R4 2.75280 -0.00063 0.00000 0.00691 0.00683 2.75963 R5 2.62132 -0.00098 0.00000 -0.01124 -0.01074 2.61058 R6 2.56619 -0.00295 0.00000 -0.01466 -0.01433 2.55185 R7 2.06125 -0.00016 0.00000 -0.00040 -0.00040 2.06085 R8 2.73398 -0.00111 0.00000 0.00909 0.00947 2.74345 R9 2.05851 -0.00012 0.00000 0.00020 0.00020 2.05872 R10 2.56173 -0.00253 0.00000 -0.01372 -0.01366 2.54807 R11 2.05836 -0.00010 0.00000 0.00072 0.00072 2.05907 R12 2.06055 -0.00018 0.00000 -0.00009 -0.00009 2.06046 R13 2.05509 -0.00029 0.00000 0.00146 0.00146 2.05655 R14 4.96995 -0.00405 0.00000 -0.23548 -0.23443 4.73552 R15 2.03727 -0.00006 0.00000 0.00486 0.00486 2.04212 R16 2.06411 -0.00007 0.00000 -0.00542 -0.00542 2.05869 R17 4.13419 -0.00091 0.00000 0.04134 0.04065 4.17485 R18 2.05971 0.00015 0.00000 -0.00026 -0.00026 2.05946 R19 2.70609 -0.00017 0.00000 0.00033 0.00033 2.70641 R20 2.69082 -0.00026 0.00000 -0.00051 -0.00051 2.69031 A1 2.04943 -0.00043 0.00000 -0.00193 -0.00095 2.04848 A2 2.15607 0.00080 0.00000 -0.01449 -0.01777 2.13830 A3 2.07003 -0.00041 0.00000 0.01639 0.01854 2.08857 A4 2.05913 0.00001 0.00000 0.00456 0.00425 2.06338 A5 2.13532 0.00041 0.00000 -0.02038 -0.02243 2.11289 A6 2.08167 -0.00049 0.00000 0.01331 0.01540 2.09707 A7 2.12711 0.00000 0.00000 -0.00445 -0.00477 2.12234 A8 2.04436 -0.00004 0.00000 -0.00290 -0.00278 2.04158 A9 2.11080 0.00005 0.00000 0.00788 0.00799 2.11879 A10 2.09952 0.00000 0.00000 0.00108 0.00129 2.10081 A11 2.12272 0.00007 0.00000 0.00449 0.00438 2.12710 A12 2.06095 -0.00006 0.00000 -0.00556 -0.00567 2.05528 A13 2.09873 0.00022 0.00000 0.00348 0.00340 2.10213 A14 2.06037 -0.00019 0.00000 -0.00644 -0.00641 2.05397 A15 2.12406 -0.00003 0.00000 0.00297 0.00301 2.12707 A16 2.12884 0.00022 0.00000 -0.00193 -0.00264 2.12620 A17 2.04044 -0.00020 0.00000 -0.00297 -0.00263 2.03781 A18 2.11361 -0.00002 0.00000 0.00499 0.00536 2.11897 A19 2.06332 0.00099 0.00000 0.01406 0.01494 2.07826 A20 1.61920 -0.00162 0.00000 -0.02647 -0.03155 1.58765 A21 2.24870 -0.00079 0.00000 0.01277 0.01134 2.26004 A22 2.10440 0.00024 0.00000 -0.01703 -0.01532 2.08907 A23 1.95738 -0.00029 0.00000 -0.03598 -0.03647 1.92091 A24 1.18900 0.00168 0.00000 0.09623 0.09868 1.28768 A25 2.05013 0.00071 0.00000 0.02801 0.02825 2.07837 A26 1.79570 -0.00277 0.00000 -0.10095 -0.10225 1.69345 A27 2.14606 0.00041 0.00000 0.01262 0.00936 2.15542 A28 1.84753 0.00118 0.00000 0.04762 0.05143 1.89895 A29 1.95030 -0.00019 0.00000 0.00206 0.00162 1.95192 A30 1.55839 0.00006 0.00000 -0.01818 -0.02006 1.53833 A31 1.30944 0.00075 0.00000 0.01291 0.00831 1.31775 A32 1.68483 -0.00021 0.00000 -0.00096 -0.00091 1.68391 A33 2.23899 -0.00015 0.00000 -0.01574 -0.01485 2.22414 A34 1.78290 -0.00020 0.00000 0.00182 0.00197 1.78487 A35 1.98798 0.00040 0.00000 0.02792 0.03021 2.01820 A36 2.22266 -0.00016 0.00000 -0.01033 -0.01173 2.21093 D1 0.05207 0.00005 0.00000 0.00761 0.00856 0.06063 D2 3.06513 -0.00054 0.00000 -0.01405 -0.01304 3.05209 D3 -2.95478 0.00039 0.00000 0.00655 0.00856 -2.94622 D4 0.05829 -0.00021 0.00000 -0.01511 -0.01305 0.04524 D5 0.01632 -0.00014 0.00000 -0.01748 -0.01777 -0.00145 D6 3.13211 -0.00016 0.00000 -0.01388 -0.01375 3.11836 D7 3.03002 -0.00037 0.00000 -0.01886 -0.02061 3.00941 D8 -0.13737 -0.00038 0.00000 -0.01526 -0.01659 -0.15397 D9 2.71654 0.00151 0.00000 0.08418 0.08296 2.79950 D10 0.49733 0.00190 0.00000 0.11731 0.11721 0.61454 D11 -0.61797 0.00081 0.00000 0.01695 0.01729 -0.60068 D12 -0.28881 0.00185 0.00000 0.08447 0.08445 -0.20437 D13 -2.50802 0.00224 0.00000 0.11760 0.11870 -2.38932 D14 2.65987 0.00115 0.00000 0.01725 0.01878 2.67865 D15 -0.09191 0.00005 0.00000 0.00619 0.00523 -0.08667 D16 3.09518 -0.00021 0.00000 -0.00733 -0.00780 3.08738 D17 -3.10904 0.00056 0.00000 0.02971 0.02950 -3.07954 D18 0.07805 0.00029 0.00000 0.01619 0.01646 0.09451 D19 -2.73552 -0.00117 0.00000 -0.07581 -0.07391 -2.80944 D20 -0.71494 -0.00126 0.00000 -0.07227 -0.06794 -0.78288 D21 0.98943 -0.00294 0.00000 -0.15983 -0.15913 0.83030 D22 0.27594 -0.00174 0.00000 -0.09840 -0.09679 0.17915 D23 2.29652 -0.00182 0.00000 -0.09487 -0.09081 2.20571 D24 -2.28230 -0.00350 0.00000 -0.18242 -0.18201 -2.46431 D25 0.06108 -0.00009 0.00000 -0.01099 -0.01068 0.05041 D26 -3.07876 -0.00017 0.00000 -0.01597 -0.01565 -3.09441 D27 -3.12772 0.00018 0.00000 0.00274 0.00264 -3.12508 D28 0.01562 0.00010 0.00000 -0.00224 -0.00234 0.01329 D29 0.01101 0.00000 0.00000 0.00093 0.00130 0.01232 D30 -3.13777 0.00005 0.00000 0.00300 0.00291 -3.13486 D31 -3.13227 0.00008 0.00000 0.00574 0.00609 -3.12618 D32 0.00213 0.00013 0.00000 0.00782 0.00770 0.00983 D33 -0.04956 0.00010 0.00000 0.01340 0.01306 -0.03650 D34 3.11890 0.00012 0.00000 0.00978 0.00897 3.12788 D35 3.09950 0.00005 0.00000 0.01128 0.01141 3.11091 D36 -0.01523 0.00006 0.00000 0.00766 0.00733 -0.00790 D37 -0.62822 -0.00195 0.00000 -0.12409 -0.12437 -0.75260 D38 -2.38886 -0.00185 0.00000 -0.12706 -0.12718 -2.51605 D39 1.27171 -0.00089 0.00000 -0.07873 -0.08009 1.19162 D40 -2.81586 -0.00208 0.00000 -0.11352 -0.11297 -2.92884 D41 1.70668 -0.00197 0.00000 -0.11649 -0.11578 1.59090 D42 -0.91593 -0.00101 0.00000 -0.06816 -0.06869 -0.98462 D43 1.65962 -0.00252 0.00000 -0.12437 -0.12392 1.53570 D44 -0.10101 -0.00242 0.00000 -0.12734 -0.12673 -0.22775 D45 -2.72363 -0.00145 0.00000 -0.07900 -0.07964 -2.80327 D46 0.66830 0.00135 0.00000 0.10631 0.10783 0.77613 D47 2.30203 0.00132 0.00000 0.10740 0.10804 2.41007 D48 -1.52487 0.00126 0.00000 0.11928 0.12091 -1.40396 D49 2.82961 0.00134 0.00000 0.11041 0.11088 2.94049 D50 -1.81985 0.00131 0.00000 0.11150 0.11109 -1.70876 D51 0.63644 0.00125 0.00000 0.12337 0.12396 0.76040 D52 -1.49123 0.00128 0.00000 0.11201 0.11139 -1.37985 D53 0.14249 0.00126 0.00000 0.11310 0.11160 0.25408 D54 2.59878 0.00119 0.00000 0.12498 0.12446 2.72324 Item Value Threshold Converged? Maximum Force 0.004049 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.593437 0.001800 NO RMS Displacement 0.111466 0.001200 NO Predicted change in Energy=-5.983206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924311 0.808711 -0.334846 2 6 0 0.888323 -0.640801 -0.381925 3 6 0 2.069898 -1.375698 0.061228 4 6 0 3.208377 -0.739818 0.412016 5 6 0 3.267324 0.710749 0.416551 6 6 0 2.182612 1.439639 0.084504 7 6 0 -0.187972 1.574782 -0.511006 8 6 0 -0.283598 -1.315891 -0.663509 9 1 0 2.002273 -2.464143 0.066599 10 1 0 4.105956 -1.285019 0.701766 11 1 0 4.209673 1.178210 0.700662 12 1 0 2.205597 2.529698 0.094843 13 1 0 -0.182864 2.603868 -0.157023 14 1 0 -0.367083 -2.367685 -0.392258 15 16 0 -1.601066 -0.133057 0.657814 16 8 0 -2.768614 0.040740 -0.153201 17 8 0 -1.568283 -0.486343 2.036543 18 1 0 -1.045151 1.405819 -1.146999 19 1 0 -0.942271 -1.057509 -1.492418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450723 0.000000 3 C 2.498177 1.460335 0.000000 4 C 2.858793 2.454138 1.350381 0.000000 5 C 2.462499 2.850244 2.431737 1.451770 0.000000 6 C 1.468757 2.494187 2.817689 2.430944 1.348383 7 C 1.362009 2.466552 3.759091 4.212425 3.680487 8 C 2.465968 1.381461 2.463284 3.698987 4.228811 9 H 3.469111 2.183262 1.090556 2.132439 3.435514 10 H 3.947295 3.455801 2.136362 1.089426 2.183516 11 H 3.464449 3.938548 3.392633 2.182828 1.089615 12 H 2.188178 3.466205 3.907897 3.434515 2.130572 13 H 2.116612 3.424311 4.578157 4.796307 3.977020 14 H 3.429357 2.135013 2.669937 4.010078 4.831132 15 S 2.872252 2.745163 3.921231 4.853794 4.946861 16 O 3.776303 3.726929 5.046135 6.054185 6.099678 17 O 3.676095 3.450762 4.234287 5.051714 5.238367 18 H 2.212445 2.917587 4.347434 5.012662 4.639531 19 H 2.882166 2.181265 3.404148 4.577737 4.948898 6 7 8 9 10 6 C 0.000000 7 C 2.447971 0.000000 8 C 3.772885 2.896272 0.000000 9 H 3.907986 4.630735 2.660215 0.000000 10 H 3.391758 5.299726 4.597076 2.493842 0.000000 11 H 2.134706 4.578721 5.317047 4.305970 2.465412 12 H 1.090350 2.647280 4.643247 4.998057 4.304856 13 H 2.647498 1.088278 3.953630 5.523547 5.852772 14 H 4.606947 3.948319 1.089412 2.415306 4.730447 15 S 4.137424 2.505931 2.209234 4.332153 5.822289 16 O 5.150540 3.023412 2.876833 5.392969 7.053248 17 O 4.646405 3.555770 3.103038 4.532244 5.883578 18 H 3.454881 1.080644 2.867303 5.073087 6.098561 19 H 4.299689 2.908796 1.089817 3.616558 5.509156 11 12 13 14 15 11 H 0.000000 12 H 2.491958 0.000000 13 H 4.697075 2.402850 0.000000 14 H 5.891905 5.553405 4.980524 0.000000 15 S 5.957008 4.679517 3.188419 2.760241 0.000000 16 O 7.121756 5.567693 3.640843 3.409547 1.432173 17 O 6.159552 5.206618 4.034913 3.298697 1.423650 18 H 5.574839 3.656862 1.777333 3.907524 2.436089 19 H 6.029143 5.029565 3.970600 1.804925 2.431486 16 17 18 19 16 O 0.000000 17 O 2.552174 0.000000 18 H 2.412757 3.740172 0.000000 19 H 2.516979 3.629282 2.489555 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746987 0.865492 -0.376068 2 6 0 0.642024 -0.557014 -0.640752 3 6 0 1.755332 -1.416548 -0.247912 4 6 0 2.899647 -0.906353 0.255848 5 6 0 3.030229 0.522060 0.479949 6 6 0 2.006172 1.353781 0.201230 7 6 0 -0.312526 1.712790 -0.496851 8 6 0 -0.541936 -1.114074 -1.083876 9 1 0 1.633478 -2.488282 -0.408691 10 1 0 3.748971 -1.539554 0.509922 11 1 0 3.974876 0.887131 0.881977 12 1 0 2.082620 2.427427 0.375307 13 1 0 -0.278580 2.677111 0.006421 14 1 0 -0.694529 -2.187494 -0.977561 15 16 0 -1.879605 -0.061767 0.324670 16 8 0 -2.983647 0.296518 -0.514282 17 8 0 -1.951359 -0.613812 1.634967 18 1 0 -1.135267 1.688883 -1.197077 19 1 0 -1.133412 -0.699403 -1.899906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0514835 0.6694720 0.6092580 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 335.6711251020 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.008224 -0.009719 -0.009752 Ang= 1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.885438373410E-02 A.U. after 18 cycles NFock= 17 Conv=0.74D-08 -V/T= 1.0003 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 0.010427219 -0.002122755 -0.000755817 2 6 0.005649595 -0.002609860 -0.000753888 3 6 -0.006510030 -0.001118340 -0.001135520 4 6 0.004381709 0.004943958 0.001693478 5 6 0.004434363 -0.005685504 0.001487952 6 6 -0.007478268 0.001905982 -0.000415106 7 6 -0.008164560 0.005549314 0.004506365 8 6 -0.001686570 -0.002138462 0.001212680 9 1 0.000013166 0.000012410 -0.000110715 10 1 0.000004882 0.000051104 0.000115377 11 1 0.000053878 -0.000065272 -0.000041903 12 1 -0.000072483 -0.000022048 -0.000172546 13 1 -0.001125781 0.000633681 -0.001384230 14 1 -0.000603362 -0.000422160 -0.002108120 15 16 -0.002605510 0.002703743 -0.001579485 16 8 -0.001812985 -0.000233654 0.001611614 17 8 0.003101224 0.000172315 0.000440051 18 1 0.002003099 -0.003177008 -0.002636653 19 1 -0.000009586 0.001622557 0.000026466 ------------------------------------------------------------------- Cartesian Forces: Max 0.010427219 RMS 0.003105807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008346845 RMS 0.001417600 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04715 0.00274 0.00343 0.01089 0.01168 Eigenvalues --- 0.01259 0.01397 0.01782 0.01929 0.02092 Eigenvalues --- 0.02196 0.02486 0.02731 0.02736 0.02984 Eigenvalues --- 0.03017 0.03574 0.03980 0.04151 0.05239 Eigenvalues --- 0.06028 0.06609 0.07234 0.08127 0.08940 Eigenvalues --- 0.10733 0.10902 0.10967 0.11178 0.12998 Eigenvalues --- 0.14715 0.15337 0.15556 0.24000 0.24106 Eigenvalues --- 0.24380 0.25011 0.25457 0.26409 0.26435 Eigenvalues --- 0.27725 0.28106 0.33012 0.36198 0.44720 Eigenvalues --- 0.45980 0.47950 0.51520 0.53621 0.54190 Eigenvalues --- 0.68812 Eigenvectors required to have negative eigenvalues: R14 R17 D14 D11 D21 1 -0.64810 -0.49088 -0.24795 -0.24697 0.17422 D24 A31 A24 D20 D42 1 0.17324 0.17052 0.13053 0.10767 0.10739 RFO step: Lambda0=2.040779135D-05 Lambda=-6.30803378D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.09562342 RMS(Int)= 0.00423392 Iteration 2 RMS(Cart)= 0.00475541 RMS(Int)= 0.00109584 Iteration 3 RMS(Cart)= 0.00000825 RMS(Int)= 0.00109580 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74147 0.00117 0.00000 0.01648 0.01666 2.75813 R2 2.77555 -0.00277 0.00000 -0.02794 -0.02818 2.74737 R3 2.57382 0.00835 0.00000 0.04226 0.04104 2.61486 R4 2.75963 -0.00222 0.00000 -0.02211 -0.02203 2.73761 R5 2.61058 0.00301 0.00000 0.00399 0.00560 2.61618 R6 2.55185 0.00514 0.00000 0.02866 0.02891 2.58076 R7 2.06085 -0.00001 0.00000 -0.00161 -0.00161 2.05924 R8 2.74345 -0.00273 0.00000 -0.02173 -0.02157 2.72188 R9 2.05872 0.00001 0.00000 -0.00053 -0.00053 2.05819 R10 2.54807 0.00570 0.00000 0.03074 0.03064 2.57871 R11 2.05907 0.00001 0.00000 -0.00064 -0.00064 2.05843 R12 2.06046 -0.00003 0.00000 -0.00168 -0.00168 2.05878 R13 2.05655 0.00014 0.00000 -0.00415 -0.00415 2.05239 R14 4.73552 -0.00114 0.00000 -0.17641 -0.17574 4.55978 R15 2.04212 0.00046 0.00000 0.00733 0.00733 2.04945 R16 2.05869 -0.00007 0.00000 -0.00909 -0.00909 2.04960 R17 4.17485 0.00195 0.00000 0.15120 0.15007 4.32491 R18 2.05946 0.00037 0.00000 -0.00363 -0.00363 2.05583 R19 2.70641 0.00054 0.00000 -0.00045 -0.00045 2.70597 R20 2.69031 0.00045 0.00000 0.00094 0.00094 2.69124 A1 2.04848 0.00065 0.00000 0.00812 0.00922 2.05770 A2 2.13830 -0.00094 0.00000 -0.02033 -0.02274 2.11556 A3 2.08857 0.00020 0.00000 0.01097 0.01216 2.10073 A4 2.06338 0.00031 0.00000 0.00161 0.00070 2.06407 A5 2.11289 -0.00051 0.00000 -0.02852 -0.02845 2.08444 A6 2.09707 0.00008 0.00000 0.02277 0.02321 2.12029 A7 2.12234 -0.00004 0.00000 -0.00479 -0.00471 2.11764 A8 2.04158 -0.00001 0.00000 0.01071 0.01063 2.05221 A9 2.11879 0.00006 0.00000 -0.00550 -0.00560 2.11319 A10 2.10081 -0.00036 0.00000 0.00179 0.00201 2.10282 A11 2.12710 0.00024 0.00000 -0.00977 -0.00989 2.11721 A12 2.05528 0.00011 0.00000 0.00796 0.00785 2.06313 A13 2.10213 -0.00036 0.00000 0.00177 0.00161 2.10375 A14 2.05397 0.00010 0.00000 0.00846 0.00854 2.06250 A15 2.12707 0.00026 0.00000 -0.01023 -0.01015 2.11692 A16 2.12620 -0.00021 0.00000 -0.00723 -0.00774 2.11846 A17 2.03781 -0.00002 0.00000 0.01355 0.01380 2.05160 A18 2.11897 0.00023 0.00000 -0.00630 -0.00603 2.11294 A19 2.07826 0.00063 0.00000 0.01721 0.01801 2.09627 A20 1.58765 -0.00017 0.00000 -0.00176 -0.00402 1.58363 A21 2.26004 -0.00158 0.00000 -0.04239 -0.04595 2.21409 A22 2.08907 -0.00024 0.00000 -0.04409 -0.04386 2.04521 A23 1.92091 0.00075 0.00000 0.01108 0.01184 1.93275 A24 1.28768 0.00056 0.00000 0.08238 0.08716 1.37485 A25 2.07837 -0.00065 0.00000 0.01677 0.01600 2.09437 A26 1.69345 0.00018 0.00000 -0.05795 -0.05735 1.63609 A27 2.15542 0.00058 0.00000 0.01372 0.01231 2.16773 A28 1.89895 0.00083 0.00000 0.02262 0.02444 1.92339 A29 1.95192 -0.00002 0.00000 -0.00207 -0.00217 1.94975 A30 1.53833 -0.00070 0.00000 -0.02140 -0.02275 1.51558 A31 1.31775 0.00105 0.00000 -0.00907 -0.01242 1.30533 A32 1.68391 0.00063 0.00000 0.05730 0.05736 1.74127 A33 2.22414 -0.00114 0.00000 -0.06800 -0.06644 2.15770 A34 1.78487 0.00053 0.00000 0.02448 0.02538 1.81025 A35 2.01820 -0.00067 0.00000 0.01351 0.01306 2.03126 A36 2.21093 0.00013 0.00000 -0.00823 -0.00907 2.20186 D1 0.06063 -0.00016 0.00000 -0.01163 -0.01081 0.04982 D2 3.05209 -0.00107 0.00000 -0.04087 -0.03934 3.01275 D3 -2.94622 0.00053 0.00000 -0.00196 -0.00075 -2.94697 D4 0.04524 -0.00038 0.00000 -0.03120 -0.02928 0.01596 D5 -0.00145 0.00024 0.00000 -0.00041 -0.00087 -0.00232 D6 3.11836 0.00020 0.00000 0.00095 0.00092 3.11928 D7 3.00941 -0.00052 0.00000 -0.01231 -0.01365 2.99576 D8 -0.15397 -0.00057 0.00000 -0.01096 -0.01186 -0.16582 D9 2.79950 0.00023 0.00000 0.05758 0.05736 2.85685 D10 0.61454 0.00038 0.00000 0.10532 0.10635 0.72090 D11 -0.60068 -0.00066 0.00000 -0.01470 -0.01331 -0.61399 D12 -0.20437 0.00091 0.00000 0.06775 0.06797 -0.13640 D13 -2.38932 0.00106 0.00000 0.11549 0.11696 -2.27236 D14 2.67865 0.00002 0.00000 -0.00453 -0.00270 2.67595 D15 -0.08667 0.00005 0.00000 0.01888 0.01811 -0.06856 D16 3.08738 -0.00018 0.00000 0.00452 0.00411 3.09149 D17 -3.07954 0.00101 0.00000 0.05240 0.05190 -3.02764 D18 0.09451 0.00078 0.00000 0.03805 0.03790 0.13241 D19 -2.80944 -0.00022 0.00000 -0.00759 -0.00673 -2.81616 D20 -0.78288 0.00065 0.00000 -0.01262 -0.00983 -0.79271 D21 0.83030 0.00002 0.00000 -0.07510 -0.07464 0.75565 D22 0.17915 -0.00113 0.00000 -0.03931 -0.03831 0.14084 D23 2.20571 -0.00027 0.00000 -0.04434 -0.04142 2.16429 D24 -2.46431 -0.00090 0.00000 -0.10682 -0.10623 -2.57053 D25 0.05041 0.00003 0.00000 -0.01248 -0.01232 0.03809 D26 -3.09441 -0.00011 0.00000 -0.01806 -0.01775 -3.11216 D27 -3.12508 0.00026 0.00000 0.00281 0.00247 -3.12261 D28 0.01329 0.00013 0.00000 -0.00277 -0.00296 0.01032 D29 0.01232 0.00001 0.00000 -0.00056 -0.00023 0.01208 D30 -3.13486 -0.00006 0.00000 -0.00068 -0.00069 -3.13555 D31 -3.12618 0.00014 0.00000 0.00483 0.00506 -3.12112 D32 0.00983 0.00007 0.00000 0.00471 0.00460 0.01443 D33 -0.03650 -0.00014 0.00000 0.00713 0.00694 -0.02956 D34 3.12788 -0.00009 0.00000 0.00546 0.00484 3.13272 D35 3.11091 -0.00007 0.00000 0.00719 0.00735 3.11826 D36 -0.00790 -0.00001 0.00000 0.00553 0.00526 -0.00264 D37 -0.75260 -0.00027 0.00000 -0.08151 -0.08081 -0.83341 D38 -2.51605 -0.00074 0.00000 -0.09243 -0.09216 -2.60821 D39 1.19162 -0.00038 0.00000 -0.07254 -0.07283 1.11878 D40 -2.92884 -0.00082 0.00000 -0.08302 -0.08254 -3.01137 D41 1.59090 -0.00129 0.00000 -0.09393 -0.09389 1.49701 D42 -0.98462 -0.00093 0.00000 -0.07404 -0.07456 -1.05918 D43 1.53570 -0.00202 0.00000 -0.14515 -0.14347 1.39223 D44 -0.22775 -0.00249 0.00000 -0.15607 -0.15482 -0.38257 D45 -2.80327 -0.00212 0.00000 -0.13618 -0.13550 -2.93876 D46 0.77613 0.00103 0.00000 0.07407 0.07506 0.85119 D47 2.41007 0.00177 0.00000 0.12654 0.12677 2.53683 D48 -1.40396 0.00188 0.00000 0.15292 0.15411 -1.24985 D49 2.94049 0.00071 0.00000 0.07283 0.07341 3.01390 D50 -1.70876 0.00145 0.00000 0.12530 0.12512 -1.58364 D51 0.76040 0.00156 0.00000 0.15168 0.15246 0.91286 D52 -1.37985 0.00052 0.00000 0.06542 0.06518 -1.31467 D53 0.25408 0.00126 0.00000 0.11789 0.11690 0.37098 D54 2.72324 0.00138 0.00000 0.14427 0.14423 2.86748 Item Value Threshold Converged? Maximum Force 0.008347 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.481069 0.001800 NO RMS Displacement 0.096148 0.001200 NO Predicted change in Energy=-4.210413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924874 0.786917 -0.361651 2 6 0 0.907809 -0.670315 -0.441846 3 6 0 2.073535 -1.396394 0.019199 4 6 0 3.195204 -0.743006 0.443488 5 6 0 3.229943 0.696271 0.487021 6 6 0 2.138387 1.427600 0.118529 7 6 0 -0.224525 1.529818 -0.565796 8 6 0 -0.275663 -1.321032 -0.746132 9 1 0 2.030479 -2.485059 -0.001002 10 1 0 4.081098 -1.289301 0.764417 11 1 0 4.145840 1.178572 0.826198 12 1 0 2.152445 2.516325 0.155934 13 1 0 -0.265453 2.568094 -0.249765 14 1 0 -0.388717 -2.375477 -0.518714 15 16 0 -1.516498 -0.061602 0.707162 16 8 0 -2.781098 0.069781 0.048402 17 8 0 -1.313712 -0.312467 2.094294 18 1 0 -1.028225 1.307482 -1.259209 19 1 0 -0.968280 -0.999955 -1.521189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459537 0.000000 3 C 2.496261 1.448678 0.000000 4 C 2.853649 2.453829 1.365679 0.000000 5 C 2.458008 2.850027 2.436265 1.440355 0.000000 6 C 1.453844 2.495915 2.826485 2.435978 1.364595 7 C 1.383725 2.477525 3.766433 4.228348 3.706288 8 C 2.456127 1.384423 2.471869 3.714327 4.228409 9 H 3.472500 2.178996 1.089702 2.142172 3.434784 10 H 3.942139 3.450794 2.144092 1.089147 2.178052 11 H 3.455286 3.938422 3.402374 2.177760 1.089277 12 H 2.183044 3.472915 3.915904 3.434134 2.140845 13 H 2.145225 3.449744 4.610897 4.839435 4.032910 14 H 3.427963 2.143470 2.703819 4.054045 4.851993 15 S 2.796899 2.751003 3.891440 4.768016 4.811604 16 O 3.796927 3.794222 5.071290 6.044245 6.059495 17 O 3.500225 3.390459 4.117567 4.820876 4.923989 18 H 2.211604 2.885826 4.308850 4.994100 4.642724 19 H 2.849819 2.189373 3.432578 4.610919 4.953298 6 7 8 9 10 6 C 0.000000 7 C 2.462134 0.000000 8 C 3.759022 2.857005 0.000000 9 H 3.915971 4.639317 2.688581 0.000000 10 H 3.401889 5.315570 4.611304 2.494141 0.000000 11 H 2.143054 4.600121 5.316947 4.310592 2.469495 12 H 1.089459 2.672841 4.629767 5.005332 4.309611 13 H 2.686041 1.086080 3.920687 5.555856 5.899201 14 H 4.610393 3.909029 1.084600 2.476397 4.775505 15 S 3.990288 2.412930 2.288646 4.353813 5.730934 16 O 5.103912 3.007492 2.973693 5.448020 7.032035 17 O 4.341482 3.414150 3.187910 4.504890 5.641520 18 H 3.455434 1.084522 2.781849 5.032109 6.078119 19 H 4.270021 2.804585 1.087898 3.675467 5.550129 11 12 13 14 15 11 H 0.000000 12 H 2.492481 0.000000 13 H 4.748471 2.452245 0.000000 14 H 5.916271 5.553592 4.952416 0.000000 15 S 5.797782 4.517821 3.065310 2.851084 0.000000 16 O 7.058106 5.507903 3.557940 3.467621 1.431935 17 O 5.799825 4.875813 3.858897 3.455349 1.424145 18 H 5.580008 3.685186 1.786041 3.810708 2.445285 19 H 6.034106 4.991582 3.852461 1.798030 2.479233 16 17 18 19 16 O 0.000000 17 O 2.546568 0.000000 18 H 2.512830 3.735200 0.000000 19 H 2.625692 3.696441 2.323035 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697709 0.819596 -0.491174 2 6 0 0.659419 -0.627421 -0.678053 3 6 0 1.778988 -1.411046 -0.197255 4 6 0 2.882122 -0.815453 0.344449 5 6 0 2.940123 0.615872 0.494665 6 6 0 1.888578 1.396428 0.111120 7 6 0 -0.422113 1.601284 -0.714012 8 6 0 -0.513196 -1.227501 -1.104086 9 1 0 1.717541 -2.494220 -0.299286 10 1 0 3.734970 -1.403394 0.680927 11 1 0 3.840431 1.051644 0.926026 12 1 0 1.919967 2.479099 0.228421 13 1 0 -0.464775 2.615016 -0.326591 14 1 0 -0.660096 -2.292627 -0.961663 15 16 0 -1.823544 -0.046958 0.354410 16 8 0 -3.039615 0.160020 -0.372756 17 8 0 -1.716768 -0.400776 1.729765 18 1 0 -1.182519 1.447464 -1.471846 19 1 0 -1.147532 -0.836151 -1.896542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0105323 0.6858443 0.6350599 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 336.4993699388 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998888 0.044699 -0.008516 -0.012365 Ang= 5.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.588675400093E-02 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005131022 0.001170028 -0.004797250 2 6 -0.004023141 0.005967355 -0.000923830 3 6 0.008061926 0.003443576 0.003521587 4 6 -0.007304182 -0.005501726 -0.002320392 5 6 -0.006602361 0.005869532 -0.002223330 6 6 0.006928632 -0.004808060 0.003239932 7 6 0.003963719 -0.006971953 0.006122564 8 6 -0.000535770 0.001952849 0.005063411 9 1 0.000170047 0.000102532 -0.000341272 10 1 -0.000040400 -0.000017262 -0.000150940 11 1 -0.000048364 -0.000012511 -0.000088754 12 1 -0.000069323 -0.000127835 0.000010063 13 1 -0.000313127 -0.000881159 0.000234605 14 1 -0.000151423 -0.001042177 -0.001123560 15 16 -0.002240280 0.000917334 -0.006185227 16 8 0.000344181 -0.000508357 0.001139351 17 8 0.003574984 0.000480514 -0.000177340 18 1 0.002705964 -0.001398636 -0.001639222 19 1 0.000709942 0.001365957 0.000639606 ------------------------------------------------------------------- Cartesian Forces: Max 0.008061926 RMS 0.003389509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008775939 RMS 0.001739718 Search for a saddle point. Step number 14 out of a maximum of 114 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 --- -0.04724 0.00106 0.00395 0.01113 0.01167 Eigenvalues --- 0.01261 0.01400 0.01781 0.01920 0.02087 Eigenvalues --- 0.02194 0.02491 0.02732 0.02738 0.02996 Eigenvalues --- 0.03021 0.03561 0.03974 0.04165 0.05369 Eigenvalues --- 0.06061 0.06508 0.07151 0.08133 0.09111 Eigenvalues --- 0.10670 0.10840 0.10969 0.11026 0.13138 Eigenvalues --- 0.14648 0.15349 0.15536 0.24003 0.24103 Eigenvalues --- 0.24704 0.25062 0.25485 0.26429 0.26430 Eigenvalues --- 0.27738 0.28107 0.32835 0.36505 0.44721 Eigenvalues --- 0.45895 0.47951 0.51510 0.53620 0.54186 Eigenvalues --- 0.68952 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D14 A31 1 -0.67763 -0.46498 -0.24741 -0.24597 0.16694 D21 D24 A24 D20 D23 1 0.16306 0.15716 0.15005 0.10946 0.10357 RFO step: Lambda0=3.044660403D-04 Lambda=-4.77097997D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.944 Iteration 1 RMS(Cart)= 0.10657364 RMS(Int)= 0.00805238 Iteration 2 RMS(Cart)= 0.00877164 RMS(Int)= 0.00123517 Iteration 3 RMS(Cart)= 0.00007256 RMS(Int)= 0.00123307 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00123307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75813 -0.00508 0.00000 -0.02788 -0.02846 2.72966 R2 2.74737 0.00028 0.00000 0.02446 0.02425 2.77161 R3 2.61486 -0.00830 0.00000 -0.04410 -0.04478 2.57008 R4 2.73761 0.00125 0.00000 0.03166 0.03154 2.76915 R5 2.61618 -0.00209 0.00000 -0.00782 -0.00739 2.60879 R6 2.58076 -0.00878 0.00000 -0.04985 -0.04961 2.53114 R7 2.05924 -0.00010 0.00000 0.00143 0.00143 2.06067 R8 2.72188 0.00137 0.00000 0.03160 0.03195 2.75383 R9 2.05819 -0.00007 0.00000 0.00156 0.00156 2.05975 R10 2.57871 -0.00836 0.00000 -0.04909 -0.04897 2.52974 R11 2.05843 -0.00007 0.00000 0.00148 0.00148 2.05992 R12 2.05878 -0.00013 0.00000 0.00163 0.00163 2.06041 R13 2.05239 -0.00076 0.00000 -0.00305 -0.00305 2.04934 R14 4.55978 -0.00354 0.00000 -0.05017 -0.04959 4.51019 R15 2.04945 -0.00067 0.00000 0.00600 0.00600 2.05545 R16 2.04960 0.00079 0.00000 -0.00327 -0.00327 2.04632 R17 4.32491 -0.00419 0.00000 0.10960 0.10929 4.43420 R18 2.05583 -0.00050 0.00000 -0.00247 -0.00247 2.05335 R19 2.70597 -0.00087 0.00000 -0.00612 -0.00612 2.69985 R20 2.69124 0.00025 0.00000 0.00105 0.00105 2.69230 A1 2.05770 -0.00042 0.00000 0.00158 0.00209 2.05979 A2 2.11556 -0.00037 0.00000 -0.03390 -0.03642 2.07915 A3 2.10073 0.00073 0.00000 0.02792 0.02934 2.13007 A4 2.06407 -0.00040 0.00000 -0.00480 -0.00515 2.05892 A5 2.08444 0.00118 0.00000 0.01174 0.01007 2.09451 A6 2.12029 -0.00080 0.00000 -0.01044 -0.00859 2.11170 A7 2.11764 0.00013 0.00000 0.00168 0.00128 2.11892 A8 2.05221 -0.00004 0.00000 -0.01536 -0.01516 2.03704 A9 2.11319 -0.00009 0.00000 0.01374 0.01394 2.12713 A10 2.10282 0.00020 0.00000 0.00203 0.00212 2.10494 A11 2.11721 -0.00016 0.00000 0.01390 0.01385 2.13106 A12 2.06313 -0.00003 0.00000 -0.01592 -0.01597 2.04716 A13 2.10375 0.00023 0.00000 0.00120 0.00117 2.10491 A14 2.06250 -0.00010 0.00000 -0.01542 -0.01540 2.04710 A15 2.11692 -0.00014 0.00000 0.01423 0.01424 2.13117 A16 2.11846 0.00029 0.00000 0.00027 -0.00030 2.11816 A17 2.05160 -0.00021 0.00000 -0.01538 -0.01510 2.03650 A18 2.11294 -0.00008 0.00000 0.01504 0.01534 2.12828 A19 2.09627 -0.00043 0.00000 0.01609 0.01593 2.11220 A20 1.58363 0.00147 0.00000 -0.00691 -0.00990 1.57373 A21 2.21409 -0.00073 0.00000 -0.01636 -0.01827 2.19582 A22 2.04521 -0.00107 0.00000 -0.07083 -0.07021 1.97500 A23 1.93275 0.00086 0.00000 -0.00526 -0.00317 1.92958 A24 1.37485 0.00017 0.00000 0.08731 0.09047 1.46532 A25 2.09437 0.00049 0.00000 0.04193 0.04244 2.13682 A26 1.63609 -0.00019 0.00000 -0.05614 -0.05658 1.57951 A27 2.16773 -0.00086 0.00000 -0.03334 -0.03741 2.13032 A28 1.92339 0.00066 0.00000 0.05118 0.05194 1.97533 A29 1.94975 0.00027 0.00000 0.01614 0.01726 1.96701 A30 1.51558 -0.00039 0.00000 -0.06180 -0.06440 1.45117 A31 1.30533 -0.00109 0.00000 -0.03860 -0.04103 1.26430 A32 1.74127 0.00190 0.00000 0.10895 0.10969 1.85097 A33 2.15770 -0.00220 0.00000 -0.12812 -0.12729 2.03040 A34 1.81025 0.00038 0.00000 0.02586 0.02748 1.83772 A35 2.03126 -0.00022 0.00000 0.00678 0.00087 2.03212 A36 2.20186 0.00066 0.00000 0.01403 0.01490 2.21677 D1 0.04982 -0.00056 0.00000 -0.04294 -0.04226 0.00756 D2 3.01275 -0.00077 0.00000 -0.06567 -0.06456 2.94819 D3 -2.94697 -0.00009 0.00000 -0.01096 -0.01072 -2.95769 D4 0.01596 -0.00031 0.00000 -0.03369 -0.03302 -0.01706 D5 -0.00232 0.00041 0.00000 0.02596 0.02584 0.02352 D6 3.11928 0.00029 0.00000 0.02231 0.02259 -3.14131 D7 2.99576 -0.00014 0.00000 -0.01107 -0.01244 2.98332 D8 -0.16582 -0.00026 0.00000 -0.01471 -0.01569 -0.18151 D9 2.85685 -0.00043 0.00000 0.01392 0.01351 2.87036 D10 0.72090 0.00001 0.00000 0.09880 0.09990 0.82079 D11 -0.61399 -0.00146 0.00000 -0.00870 -0.00796 -0.62194 D12 -0.13640 0.00014 0.00000 0.04901 0.04891 -0.08749 D13 -2.27236 0.00058 0.00000 0.13390 0.13530 -2.13706 D14 2.67595 -0.00089 0.00000 0.02639 0.02745 2.70339 D15 -0.06856 0.00035 0.00000 0.03614 0.03569 -0.03287 D16 3.09149 0.00034 0.00000 0.03198 0.03192 3.12341 D17 -3.02764 0.00035 0.00000 0.05697 0.05621 -2.97143 D18 0.13241 0.00034 0.00000 0.05280 0.05244 0.18485 D19 -2.81616 -0.00061 0.00000 -0.06406 -0.06394 -2.88010 D20 -0.79271 0.00023 0.00000 -0.02526 -0.02518 -0.81789 D21 0.75565 -0.00041 0.00000 -0.13980 -0.13852 0.61713 D22 0.14084 -0.00078 0.00000 -0.08685 -0.08648 0.05436 D23 2.16429 0.00006 0.00000 -0.04805 -0.04772 2.11657 D24 -2.57053 -0.00058 0.00000 -0.16259 -0.16106 -2.73160 D25 0.03809 -0.00002 0.00000 -0.01064 -0.01058 0.02751 D26 -3.11216 0.00001 0.00000 -0.00969 -0.00947 -3.12163 D27 -3.12261 -0.00002 0.00000 -0.00664 -0.00692 -3.12953 D28 0.01032 0.00001 0.00000 -0.00569 -0.00581 0.00451 D29 0.01208 -0.00010 0.00000 -0.00777 -0.00745 0.00463 D30 -3.13555 -0.00005 0.00000 -0.00540 -0.00536 -3.14091 D31 -3.12112 -0.00014 0.00000 -0.00884 -0.00865 -3.12976 D32 0.01443 -0.00008 0.00000 -0.00647 -0.00656 0.00787 D33 -0.02956 -0.00012 0.00000 -0.00069 -0.00079 -0.03035 D34 3.13272 0.00001 0.00000 0.00344 0.00299 3.13571 D35 3.11826 -0.00018 0.00000 -0.00302 -0.00287 3.11539 D36 -0.00264 -0.00005 0.00000 0.00111 0.00091 -0.00173 D37 -0.83341 -0.00013 0.00000 -0.08253 -0.08398 -0.91739 D38 -2.60821 0.00006 0.00000 -0.07852 -0.07810 -2.68631 D39 1.11878 -0.00099 0.00000 -0.09448 -0.09248 1.02630 D40 -3.01137 -0.00016 0.00000 -0.07082 -0.07334 -3.08471 D41 1.49701 0.00003 0.00000 -0.06682 -0.06745 1.42956 D42 -1.05918 -0.00103 0.00000 -0.08277 -0.08183 -1.14101 D43 1.39223 -0.00126 0.00000 -0.10959 -0.11015 1.28208 D44 -0.38257 -0.00107 0.00000 -0.10559 -0.10427 -0.48684 D45 -2.93876 -0.00213 0.00000 -0.12154 -0.11865 -3.05741 D46 0.85119 -0.00185 0.00000 0.04543 0.04597 0.89716 D47 2.53683 -0.00017 0.00000 0.14610 0.14694 2.68377 D48 -1.24985 0.00106 0.00000 0.20469 0.20551 -1.04435 D49 3.01390 -0.00118 0.00000 0.08149 0.08154 3.09545 D50 -1.58364 0.00050 0.00000 0.18216 0.18251 -1.40112 D51 0.91286 0.00173 0.00000 0.24075 0.24108 1.15394 D52 -1.31467 -0.00098 0.00000 0.08016 0.07821 -1.23646 D53 0.37098 0.00070 0.00000 0.18082 0.17918 0.55016 D54 2.86748 0.00193 0.00000 0.23942 0.23774 3.10522 Item Value Threshold Converged? Maximum Force 0.008776 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.597638 0.001800 NO RMS Displacement 0.110174 0.001200 NO Predicted change in Energy=-3.469444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920874 0.779670 -0.408590 2 6 0 0.902107 -0.661690 -0.501532 3 6 0 2.070601 -1.397255 -0.010743 4 6 0 3.143336 -0.759264 0.475327 5 6 0 3.165376 0.695256 0.561945 6 6 0 2.111776 1.417815 0.162072 7 6 0 -0.223278 1.473638 -0.651498 8 6 0 -0.271580 -1.318179 -0.813445 9 1 0 2.027453 -2.484987 -0.074625 10 1 0 4.025698 -1.294293 0.826365 11 1 0 4.065938 1.158315 0.965430 12 1 0 2.102642 2.506441 0.222136 13 1 0 -0.320559 2.512262 -0.355087 14 1 0 -0.398213 -2.383358 -0.665256 15 16 0 -1.437874 -0.022159 0.756920 16 8 0 -2.788694 0.007148 0.292587 17 8 0 -0.997455 -0.115445 2.108625 18 1 0 -0.981232 1.213778 -1.387066 19 1 0 -0.999473 -0.901439 -1.504223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444476 0.000000 3 C 2.493824 1.465369 0.000000 4 C 2.844111 2.446810 1.339424 0.000000 5 C 2.446805 2.845114 2.430042 1.457263 0.000000 6 C 1.466674 2.495598 2.820670 2.429386 1.338680 7 C 1.360029 2.418390 3.730211 4.194005 3.682567 8 C 2.446799 1.380510 2.477175 3.692556 4.214058 9 H 3.463241 2.184734 1.090460 2.127384 3.437155 10 H 3.932731 3.452581 2.129262 1.089975 2.183661 11 H 3.452931 3.933728 3.386033 2.183690 1.090062 12 H 2.185436 3.464395 3.910767 3.436856 2.127267 13 H 2.132110 3.404458 4.595710 4.836429 4.036608 14 H 3.436658 2.163742 2.737852 4.059702 4.866524 15 S 2.750461 2.732803 3.845724 4.648667 4.662897 16 O 3.853483 3.834056 5.067258 5.984126 5.999750 17 O 3.289010 3.274086 3.943061 4.497591 4.514269 18 H 2.182630 2.801521 4.245638 4.936949 4.611060 19 H 2.777458 2.163071 3.449880 4.593659 4.915736 6 7 8 9 10 6 C 0.000000 7 C 2.473356 0.000000 8 C 3.757350 2.796927 0.000000 9 H 3.910882 4.590129 2.681948 0.000000 10 H 3.385249 5.281980 4.599581 2.494498 0.000000 11 H 2.128726 4.594699 5.302026 4.302416 2.456876 12 H 1.090320 2.690692 4.619207 5.000807 4.302187 13 H 2.716896 1.084465 3.858079 5.528501 5.897088 14 H 4.629626 3.860986 1.082868 2.498606 4.793953 15 S 3.876517 2.386691 2.346478 4.331915 5.610148 16 O 5.101140 3.102137 3.052158 5.435150 6.958060 17 O 3.975836 3.277623 3.242215 4.419433 5.316572 18 H 3.465279 1.087696 2.691367 4.945256 6.021549 19 H 4.223192 2.640191 1.086589 3.703195 5.553226 11 12 13 14 15 11 H 0.000000 12 H 2.494887 0.000000 13 H 4.776850 2.491009 0.000000 14 H 5.927161 5.563441 4.906051 0.000000 15 S 5.632845 4.383499 2.984668 2.945970 0.000000 16 O 6.983114 5.493323 3.575859 3.513742 1.428698 17 O 5.344840 4.477022 3.665093 3.632759 1.424702 18 H 5.568774 3.710901 1.785366 3.714877 2.516493 19 H 6.000014 4.921085 3.665351 1.805952 2.465379 16 17 18 19 16 O 0.000000 17 O 2.553734 0.000000 18 H 2.746654 3.739913 0.000000 19 H 2.693579 3.697358 2.118538 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659483 0.745704 -0.648519 2 6 0 0.640838 -0.698210 -0.684227 3 6 0 1.769914 -1.415085 -0.085408 4 6 0 2.809747 -0.759578 0.446678 5 6 0 2.832147 0.697223 0.475775 6 6 0 1.811435 1.404612 -0.024037 7 6 0 -0.462402 1.431040 -0.996897 8 6 0 -0.511673 -1.364970 -1.048860 9 1 0 1.726499 -2.504444 -0.108100 10 1 0 3.663767 -1.281304 0.878531 11 1 0 3.705083 1.174860 0.920836 12 1 0 1.802955 2.494792 -0.008761 13 1 0 -0.575167 2.480994 -0.750025 14 1 0 -0.652751 -2.423055 -0.866767 15 16 0 -1.776754 -0.004430 0.384479 16 8 0 -3.092604 0.008130 -0.171901 17 8 0 -1.429999 -0.043458 1.765788 18 1 0 -1.169524 1.142727 -1.771452 19 1 0 -1.188921 -0.975471 -1.804043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9808375 0.7090677 0.6671032 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 338.3052325052 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997821 0.064818 -0.011003 -0.005495 Ang= 7.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.557201905099E-02 A.U. after 18 cycles NFock= 17 Conv=0.22D-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 0.011750229 0.003176594 0.002067833 2 6 -0.000250114 -0.019396888 0.000903633 3 6 -0.015293462 -0.007090167 -0.007827745 4 6 0.013498588 0.010275719 0.006371347 5 6 0.013618125 -0.011741025 0.004990678 6 6 -0.015687676 0.008733528 -0.006945883 7 6 -0.010590504 0.012808675 -0.001072080 8 6 0.006837764 0.004534337 0.000675940 9 1 -0.000081196 -0.000210642 -0.000162936 10 1 0.000215136 -0.000003595 0.000108183 11 1 0.000174842 -0.000024439 0.000236527 12 1 -0.000267356 0.000227088 0.000112649 13 1 -0.000229404 0.001153128 0.000109571 14 1 0.000874395 0.000691083 0.000231210 15 16 -0.007218104 0.000528254 0.001098587 16 8 0.001081198 0.000203763 -0.000412711 17 8 0.002282324 -0.000020689 -0.000500637 18 1 0.000772259 -0.001685668 0.001191583 19 1 -0.001487044 -0.002159058 -0.001175749 ------------------------------------------------------------------- Cartesian Forces: Max 0.019396888 RMS 0.006412638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017631606 RMS 0.003156269 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04761 -0.00047 0.00388 0.01112 0.01167 Eigenvalues --- 0.01261 0.01396 0.01788 0.01886 0.02097 Eigenvalues --- 0.02194 0.02524 0.02729 0.02736 0.03012 Eigenvalues --- 0.03033 0.03597 0.03923 0.04172 0.05411 Eigenvalues --- 0.06033 0.06382 0.07068 0.08127 0.09338 Eigenvalues --- 0.10526 0.10799 0.10967 0.10985 0.13185 Eigenvalues --- 0.14562 0.15340 0.15510 0.24005 0.24098 Eigenvalues --- 0.24771 0.25427 0.25837 0.26422 0.26542 Eigenvalues --- 0.27767 0.28107 0.32852 0.36681 0.44721 Eigenvalues --- 0.45770 0.47952 0.51494 0.53606 0.54178 Eigenvalues --- 0.69368 Eigenvectors required to have negative eigenvalues: R14 R17 D14 D11 D21 1 -0.67238 -0.47367 -0.24605 -0.24583 0.16962 A31 D24 A24 D20 D23 1 0.16492 0.16408 0.14921 0.11324 0.10770 RFO step: Lambda0=2.104535711D-05 Lambda=-5.79581007D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.07103252 RMS(Int)= 0.00401634 Iteration 2 RMS(Cart)= 0.00387459 RMS(Int)= 0.00066473 Iteration 3 RMS(Cart)= 0.00001217 RMS(Int)= 0.00066463 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00066463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72966 0.01234 0.00000 0.04857 0.04848 2.77814 R2 2.77161 -0.00252 0.00000 -0.03650 -0.03654 2.73507 R3 2.57008 0.01319 0.00000 0.04593 0.04529 2.61537 R4 2.76915 -0.00228 0.00000 -0.02998 -0.02997 2.73918 R5 2.60879 -0.00486 0.00000 -0.03593 -0.03533 2.57346 R6 2.53114 0.01706 0.00000 0.04860 0.04866 2.57980 R7 2.06067 0.00022 0.00000 -0.00198 -0.00198 2.05869 R8 2.75383 -0.00226 0.00000 -0.03182 -0.03179 2.72204 R9 2.05975 0.00021 0.00000 -0.00110 -0.00110 2.05865 R10 2.52974 0.01763 0.00000 0.05229 0.05227 2.58201 R11 2.05992 0.00022 0.00000 -0.00145 -0.00145 2.05847 R12 2.06041 0.00024 0.00000 -0.00167 -0.00167 2.05874 R13 2.04934 0.00115 0.00000 -0.00436 -0.00436 2.04498 R14 4.51019 0.00171 0.00000 -0.10963 -0.10907 4.40112 R15 2.05545 -0.00094 0.00000 -0.00081 -0.00081 2.05463 R16 2.04632 -0.00075 0.00000 -0.00439 -0.00439 2.04193 R17 4.43420 0.00377 0.00000 0.11638 0.11590 4.55010 R18 2.05335 0.00092 0.00000 0.00359 0.00359 2.05695 R19 2.69985 -0.00088 0.00000 -0.00812 -0.00812 2.69172 R20 2.69230 0.00023 0.00000 -0.00044 -0.00044 2.69186 A1 2.05979 0.00065 0.00000 0.00126 0.00153 2.06133 A2 2.07915 -0.00008 0.00000 -0.00389 -0.00504 2.07411 A3 2.13007 -0.00065 0.00000 -0.00415 -0.00411 2.12596 A4 2.05892 0.00075 0.00000 0.00115 0.00074 2.05967 A5 2.09451 -0.00100 0.00000 -0.02809 -0.02800 2.06650 A6 2.11170 0.00022 0.00000 0.02994 0.03017 2.14187 A7 2.11892 -0.00024 0.00000 -0.00182 -0.00186 2.11705 A8 2.03704 -0.00001 0.00000 0.01246 0.01248 2.04953 A9 2.12713 0.00025 0.00000 -0.01061 -0.01060 2.11653 A10 2.10494 -0.00045 0.00000 0.00066 0.00065 2.10559 A11 2.13106 0.00034 0.00000 -0.01349 -0.01349 2.11757 A12 2.04716 0.00010 0.00000 0.01285 0.01286 2.06002 A13 2.10491 -0.00042 0.00000 0.00095 0.00086 2.10577 A14 2.04710 0.00008 0.00000 0.01301 0.01305 2.06015 A15 2.13117 0.00033 0.00000 -0.01397 -0.01393 2.11723 A16 2.11816 -0.00031 0.00000 -0.00143 -0.00159 2.11657 A17 2.03650 -0.00006 0.00000 0.01403 0.01410 2.05060 A18 2.12828 0.00037 0.00000 -0.01243 -0.01236 2.11592 A19 2.11220 0.00172 0.00000 0.02439 0.02470 2.13690 A20 1.57373 -0.00158 0.00000 0.00649 0.00696 1.58070 A21 2.19582 -0.00205 0.00000 -0.07576 -0.07699 2.11883 A22 1.97500 0.00151 0.00000 -0.03922 -0.03955 1.93545 A23 1.92958 0.00056 0.00000 0.04091 0.04134 1.97092 A24 1.46532 -0.00108 0.00000 0.04374 0.04646 1.51178 A25 2.13682 -0.00258 0.00000 0.01991 0.01939 2.15621 A26 1.57951 0.00218 0.00000 -0.02059 -0.01999 1.55952 A27 2.13032 0.00266 0.00000 0.01449 0.01366 2.14398 A28 1.97533 0.00054 0.00000 0.03612 0.03621 2.01155 A29 1.96701 -0.00039 0.00000 -0.02524 -0.02452 1.94249 A30 1.45117 -0.00115 0.00000 -0.04211 -0.04208 1.40909 A31 1.26430 0.00295 0.00000 -0.00604 -0.00735 1.25695 A32 1.85097 -0.00095 0.00000 0.10011 0.09993 1.95090 A33 2.03040 -0.00127 0.00000 -0.12827 -0.12839 1.90201 A34 1.83772 0.00065 0.00000 0.02632 0.02618 1.86391 A35 2.03212 -0.00286 0.00000 -0.02452 -0.02788 2.00425 A36 2.21677 0.00184 0.00000 0.02423 0.02586 2.24263 D1 0.00756 0.00012 0.00000 -0.02766 -0.02740 -0.01984 D2 2.94819 -0.00003 0.00000 -0.00758 -0.00738 2.94081 D3 -2.95769 0.00067 0.00000 0.01451 0.01485 -2.94284 D4 -0.01706 0.00052 0.00000 0.03459 0.03486 0.01780 D5 0.02352 -0.00005 0.00000 0.00906 0.00869 0.03222 D6 -3.14131 0.00022 0.00000 0.01738 0.01730 -3.12400 D7 2.98332 -0.00055 0.00000 -0.03437 -0.03495 2.94837 D8 -0.18151 -0.00028 0.00000 -0.02604 -0.02634 -0.20785 D9 2.87036 -0.00059 0.00000 -0.01172 -0.01149 2.85887 D10 0.82079 -0.00188 0.00000 0.02358 0.02405 0.84485 D11 -0.62194 0.00042 0.00000 -0.04203 -0.04090 -0.66284 D12 -0.08749 -0.00016 0.00000 0.03165 0.03180 -0.05569 D13 -2.13706 -0.00145 0.00000 0.06696 0.06734 -2.06971 D14 2.70339 0.00086 0.00000 0.00134 0.00239 2.70578 D15 -0.03287 -0.00011 0.00000 0.03390 0.03364 0.00076 D16 3.12341 -0.00008 0.00000 0.03167 0.03160 -3.12818 D17 -2.97143 0.00019 0.00000 0.02066 0.01988 -2.95155 D18 0.18485 0.00021 0.00000 0.01843 0.01785 0.20270 D19 -2.88010 0.00042 0.00000 -0.04942 -0.04935 -2.92945 D20 -0.81789 0.00177 0.00000 -0.01277 -0.01207 -0.82996 D21 0.61713 0.00158 0.00000 -0.07666 -0.07655 0.54058 D22 0.05436 0.00033 0.00000 -0.03236 -0.03220 0.02215 D23 2.11657 0.00168 0.00000 0.00429 0.00508 2.12164 D24 -2.73160 0.00149 0.00000 -0.05960 -0.05940 -2.79100 D25 0.02751 0.00001 0.00000 -0.01996 -0.02011 0.00741 D26 -3.12163 -0.00002 0.00000 -0.01639 -0.01639 -3.13802 D27 -3.12953 -0.00002 0.00000 -0.01741 -0.01779 3.13586 D28 0.00451 -0.00005 0.00000 -0.01384 -0.01408 -0.00957 D29 0.00463 0.00004 0.00000 -0.00019 -0.00006 0.00457 D30 -3.14091 -0.00013 0.00000 -0.00435 -0.00434 3.13793 D31 -3.12976 0.00006 0.00000 -0.00348 -0.00355 -3.13331 D32 0.00787 -0.00010 0.00000 -0.00764 -0.00782 0.00005 D33 -0.03035 -0.00001 0.00000 0.00555 0.00551 -0.02484 D34 3.13571 -0.00029 0.00000 -0.00358 -0.00378 3.13193 D35 3.11539 0.00016 0.00000 0.00986 0.00986 3.12525 D36 -0.00173 -0.00011 0.00000 0.00073 0.00057 -0.00116 D37 -0.91739 0.00283 0.00000 -0.01086 -0.01100 -0.92840 D38 -2.68631 0.00120 0.00000 -0.01120 -0.01163 -2.69794 D39 1.02630 0.00100 0.00000 -0.02217 -0.02063 1.00567 D40 -3.08471 0.00127 0.00000 -0.03017 -0.03064 -3.11535 D41 1.42956 -0.00035 0.00000 -0.03052 -0.03127 1.39829 D42 -1.14101 -0.00056 0.00000 -0.04148 -0.04027 -1.18128 D43 1.28208 0.00105 0.00000 -0.09129 -0.09124 1.19084 D44 -0.48684 -0.00058 0.00000 -0.09163 -0.09187 -0.57871 D45 -3.05741 -0.00078 0.00000 -0.10260 -0.10087 3.12491 D46 0.89716 0.00204 0.00000 0.04930 0.05015 0.94732 D47 2.68377 0.00147 0.00000 0.14817 0.14900 2.83277 D48 -1.04435 0.00183 0.00000 0.19265 0.19236 -0.85198 D49 3.09545 0.00045 0.00000 0.07246 0.07324 -3.11449 D50 -1.40112 -0.00012 0.00000 0.17134 0.17208 -1.22904 D51 1.15394 0.00025 0.00000 0.21582 0.21545 1.36939 D52 -1.23646 -0.00043 0.00000 0.02910 0.02899 -1.20747 D53 0.55016 -0.00100 0.00000 0.12797 0.12783 0.67799 D54 3.10522 -0.00063 0.00000 0.17245 0.17120 -3.00677 Item Value Threshold Converged? Maximum Force 0.017632 0.000450 NO RMS Force 0.003156 0.000300 NO Maximum Displacement 0.369238 0.001800 NO RMS Displacement 0.071555 0.001200 NO Predicted change in Energy=-3.487278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919818 0.769492 -0.427646 2 6 0 0.909224 -0.697602 -0.521451 3 6 0 2.066773 -1.419434 -0.031426 4 6 0 3.137797 -0.763106 0.503209 5 6 0 3.142798 0.673813 0.603794 6 6 0 2.073594 1.406135 0.170907 7 6 0 -0.255049 1.461972 -0.663438 8 6 0 -0.255942 -1.316732 -0.858512 9 1 0 2.054351 -2.505388 -0.117280 10 1 0 4.009394 -1.304921 0.868622 11 1 0 4.017836 1.153475 1.040601 12 1 0 2.063576 2.492607 0.250625 13 1 0 -0.389325 2.494526 -0.368710 14 1 0 -0.413642 -2.381948 -0.768954 15 16 0 -1.411472 0.032955 0.766493 16 8 0 -2.797290 -0.030235 0.443342 17 8 0 -0.802063 0.072585 2.053414 18 1 0 -0.952211 1.148095 -1.436478 19 1 0 -1.000724 -0.860036 -1.507770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470128 0.000000 3 C 2.502777 1.449512 0.000000 4 C 2.852153 2.453722 1.365172 0.000000 5 C 2.452481 2.852333 2.437830 1.440443 0.000000 6 C 1.447335 2.502164 2.832812 2.438966 1.366339 7 C 1.383994 2.457530 3.754038 4.221782 3.711124 8 C 2.433184 1.361816 2.467716 3.698412 4.201433 9 H 3.479702 2.177787 1.089413 2.143457 3.436856 10 H 3.940683 3.451404 2.144056 1.089391 2.176353 11 H 3.449770 3.940807 3.402315 2.176359 1.089297 12 H 2.176548 3.479377 3.922196 3.437646 2.144169 13 H 2.166350 3.449528 4.633062 4.879856 4.091045 14 H 3.438922 2.155981 2.760949 4.105091 4.885732 15 S 2.720913 2.752842 3.852829 4.625892 4.602015 16 O 3.900651 3.887731 5.080786 5.980464 5.983818 17 O 3.099389 3.186160 3.847453 4.315554 4.245562 18 H 2.159994 2.776475 4.204836 4.913577 4.599647 19 H 2.740531 2.155717 3.449936 4.602259 4.896955 6 7 8 9 10 6 C 0.000000 7 C 2.474233 0.000000 8 C 3.728330 2.785543 0.000000 9 H 3.922171 4.622939 2.701810 0.000000 10 H 3.403521 5.309274 4.601763 2.497062 0.000000 11 H 2.144827 4.610474 5.289020 4.310828 2.464419 12 H 1.089439 2.696987 4.595803 5.011525 4.311537 13 H 2.746225 1.082156 3.844916 5.570808 5.942686 14 H 4.628094 3.848637 1.080544 2.555564 4.837861 15 S 3.792892 2.328971 2.407809 4.385905 5.584455 16 O 5.085558 3.148751 3.131828 5.475317 6.938058 17 O 3.686678 3.100146 3.272271 4.417799 5.143090 18 H 3.435953 1.087265 2.625682 4.911989 5.995691 19 H 4.171921 2.580824 1.088489 3.738198 5.562953 11 12 13 14 15 11 H 0.000000 12 H 2.497292 0.000000 13 H 4.817431 2.529882 0.000000 14 H 5.950774 5.562143 4.892932 0.000000 15 S 5.550503 4.288586 2.897033 3.030679 0.000000 16 O 6.942898 5.479954 3.582198 3.561179 1.424399 17 O 5.042374 4.161543 3.450048 3.760500 1.424470 18 H 5.553136 3.707965 1.808272 3.632747 2.511482 19 H 5.977823 4.870534 3.595046 1.790734 2.477583 16 17 18 19 16 O 0.000000 17 O 2.565899 0.000000 18 H 2.885568 3.654944 0.000000 19 H 2.779039 3.686635 2.009982 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627761 0.642533 -0.763291 2 6 0 0.648288 -0.819817 -0.613672 3 6 0 1.783125 -1.419316 0.059996 4 6 0 2.805295 -0.654907 0.544292 5 6 0 2.779254 0.778645 0.405989 6 6 0 1.728614 1.400294 -0.207681 7 6 0 -0.540607 1.254287 -1.182949 8 6 0 -0.481455 -1.517757 -0.915508 9 1 0 1.794831 -2.504577 0.154300 10 1 0 3.659997 -1.105217 1.047757 11 1 0 3.615337 1.347398 0.811023 12 1 0 1.694915 2.484440 -0.309505 13 1 0 -0.711527 2.317080 -1.071956 14 1 0 -0.626600 -2.557826 -0.661017 15 16 0 -1.764298 0.047625 0.388883 16 8 0 -3.124539 -0.105923 -0.004917 17 8 0 -1.241768 0.314490 1.686905 18 1 0 -1.179888 0.798806 -1.935280 19 1 0 -1.189488 -1.194411 -1.676392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9762139 0.7234367 0.6780692 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 339.0619669638 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997411 0.071100 -0.008296 -0.006890 Ang= 8.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.578968635534E-02 A.U. after 18 cycles NFock= 17 Conv=0.25D-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 -0.007634718 0.000377545 0.000976467 2 6 0.005826305 0.010972699 0.000875485 3 6 0.011258861 0.002701465 0.004418958 4 6 -0.007800567 -0.007930884 -0.004599016 5 6 -0.008328589 0.008927834 -0.002727839 6 6 0.011659308 -0.004056620 0.003577091 7 6 0.007294236 -0.004775890 -0.000801863 8 6 -0.009261538 -0.004483273 -0.004478361 9 1 0.000023226 0.000059125 0.000287147 10 1 -0.000115129 -0.000142350 -0.000181587 11 1 -0.000179766 0.000173454 -0.000078755 12 1 0.000259361 -0.000041106 0.000126595 13 1 0.001297297 -0.000245396 -0.000251171 14 1 0.001088983 -0.000749998 0.001879096 15 16 -0.002002586 -0.000374698 0.000985865 16 8 -0.000205393 0.000794168 -0.000676623 17 8 -0.000472069 -0.000759245 0.001241159 18 1 -0.002006912 0.001759101 0.000596638 19 1 -0.000700310 -0.002205931 -0.001169286 ------------------------------------------------------------------- Cartesian Forces: Max 0.011659308 RMS 0.004327521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010501681 RMS 0.002052121 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04756 -0.00054 0.00387 0.01121 0.01167 Eigenvalues --- 0.01261 0.01404 0.01793 0.01861 0.02098 Eigenvalues --- 0.02229 0.02539 0.02731 0.02737 0.03018 Eigenvalues --- 0.03064 0.03568 0.03894 0.04174 0.05475 Eigenvalues --- 0.06071 0.06332 0.07032 0.08175 0.09480 Eigenvalues --- 0.10589 0.10808 0.10968 0.10991 0.13283 Eigenvalues --- 0.14522 0.15340 0.15508 0.24008 0.24096 Eigenvalues --- 0.24744 0.25464 0.26247 0.26419 0.27196 Eigenvalues --- 0.27901 0.28113 0.33879 0.36861 0.44721 Eigenvalues --- 0.45908 0.47954 0.51497 0.53597 0.54198 Eigenvalues --- 0.69816 Eigenvectors required to have negative eigenvalues: R14 R17 D14 D11 D21 1 0.66523 0.48007 0.24337 0.24078 -0.17771 D24 A31 A24 D20 D23 1 -0.17060 -0.16623 -0.15054 -0.11645 -0.10935 RFO step: Lambda0=7.055229338D-05 Lambda=-3.31293452D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.08941431 RMS(Int)= 0.00719385 Iteration 2 RMS(Cart)= 0.00727139 RMS(Int)= 0.00097195 Iteration 3 RMS(Cart)= 0.00007608 RMS(Int)= 0.00096921 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00096921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77814 -0.00291 0.00000 -0.00018 -0.00038 2.77776 R2 2.73507 0.00353 0.00000 0.00400 0.00385 2.73892 R3 2.61537 -0.00499 0.00000 -0.00231 -0.00315 2.61222 R4 2.73918 0.00354 0.00000 -0.00144 -0.00144 2.73774 R5 2.57346 0.01049 0.00000 0.00006 0.00088 2.57434 R6 2.57980 -0.01005 0.00000 0.00513 0.00530 2.58510 R7 2.05869 -0.00008 0.00000 0.00027 0.00027 2.05897 R8 2.72204 0.00376 0.00000 -0.00355 -0.00338 2.71867 R9 2.05865 -0.00008 0.00000 -0.00031 -0.00031 2.05834 R10 2.58201 -0.01050 0.00000 0.00389 0.00388 2.58589 R11 2.05847 -0.00010 0.00000 -0.00020 -0.00020 2.05827 R12 2.05874 -0.00003 0.00000 -0.00006 -0.00006 2.05868 R13 2.04498 -0.00046 0.00000 0.00168 0.00168 2.04666 R14 4.40112 0.00228 0.00000 0.11458 0.11545 4.51657 R15 2.05463 0.00035 0.00000 -0.00397 -0.00397 2.05066 R16 2.04193 0.00074 0.00000 0.00629 0.00629 2.04822 R17 4.55010 0.00150 0.00000 -0.12160 -0.12244 4.42766 R18 2.05695 0.00025 0.00000 0.00086 0.00086 2.05780 R19 2.69172 0.00032 0.00000 0.00543 0.00543 2.69715 R20 2.69186 0.00090 0.00000 -0.00088 -0.00088 2.69097 A1 2.06133 -0.00101 0.00000 -0.00303 -0.00241 2.05892 A2 2.07411 0.00069 0.00000 0.02498 0.02328 2.09738 A3 2.12596 0.00042 0.00000 -0.01618 -0.01553 2.11043 A4 2.05967 -0.00056 0.00000 0.00013 -0.00048 2.05918 A5 2.06650 -0.00019 0.00000 0.01289 0.01258 2.07908 A6 2.14187 0.00079 0.00000 -0.01546 -0.01459 2.12728 A7 2.11705 -0.00015 0.00000 0.00313 0.00300 2.12005 A8 2.04953 0.00022 0.00000 0.00003 0.00010 2.04962 A9 2.11653 -0.00007 0.00000 -0.00319 -0.00314 2.11340 A10 2.10559 0.00074 0.00000 -0.00184 -0.00176 2.10383 A11 2.11757 -0.00059 0.00000 0.00017 0.00013 2.11770 A12 2.06002 -0.00014 0.00000 0.00166 0.00162 2.06163 A13 2.10577 0.00077 0.00000 -0.00162 -0.00172 2.10405 A14 2.06015 -0.00013 0.00000 0.00127 0.00132 2.06147 A15 2.11723 -0.00063 0.00000 0.00036 0.00041 2.11764 A16 2.11657 0.00022 0.00000 0.00329 0.00290 2.11947 A17 2.05060 0.00019 0.00000 -0.00141 -0.00123 2.04937 A18 2.11592 -0.00041 0.00000 -0.00196 -0.00176 2.11416 A19 2.13690 -0.00192 0.00000 -0.01014 -0.01011 2.12679 A20 1.58070 0.00205 0.00000 0.00006 -0.00113 1.57957 A21 2.11883 0.00206 0.00000 0.03478 0.03237 2.15120 A22 1.93545 0.00020 0.00000 0.06290 0.06259 1.99804 A23 1.97092 -0.00034 0.00000 -0.01164 -0.00999 1.96093 A24 1.51178 -0.00134 0.00000 -0.09624 -0.09310 1.41868 A25 2.15621 0.00075 0.00000 -0.03546 -0.03552 2.12069 A26 1.55952 -0.00099 0.00000 0.05073 0.05067 1.61019 A27 2.14398 -0.00045 0.00000 0.02058 0.01841 2.16239 A28 2.01155 0.00010 0.00000 -0.04858 -0.04756 1.96398 A29 1.94249 -0.00039 0.00000 0.00233 0.00334 1.94583 A30 1.40909 0.00114 0.00000 0.04523 0.04365 1.45275 A31 1.25695 -0.00040 0.00000 0.02579 0.02349 1.28045 A32 1.95090 0.00101 0.00000 -0.11804 -0.11786 1.83304 A33 1.90201 -0.00074 0.00000 0.13556 0.13678 2.03880 A34 1.86391 0.00017 0.00000 -0.02218 -0.02090 1.84301 A35 2.00425 0.00015 0.00000 0.00680 0.00232 2.00656 A36 2.24263 -0.00021 0.00000 -0.01361 -0.01247 2.23016 D1 -0.01984 0.00028 0.00000 0.02905 0.02969 0.00985 D2 2.94081 0.00062 0.00000 0.01293 0.01381 2.95461 D3 -2.94284 -0.00028 0.00000 0.00267 0.00318 -2.93966 D4 0.01780 0.00006 0.00000 -0.01344 -0.01270 0.00510 D5 0.03222 -0.00028 0.00000 -0.00717 -0.00756 0.02466 D6 -3.12400 -0.00023 0.00000 -0.01339 -0.01337 -3.13737 D7 2.94837 0.00033 0.00000 0.02552 0.02430 2.97267 D8 -0.20785 0.00038 0.00000 0.01930 0.01849 -0.18936 D9 2.85887 0.00066 0.00000 0.00774 0.00781 2.86668 D10 0.84485 -0.00044 0.00000 -0.06621 -0.06486 0.77998 D11 -0.66284 -0.00007 0.00000 0.04754 0.04841 -0.61444 D12 -0.05569 0.00026 0.00000 -0.02163 -0.02140 -0.07709 D13 -2.06971 -0.00084 0.00000 -0.09558 -0.09407 -2.16379 D14 2.70578 -0.00046 0.00000 0.01816 0.01920 2.72498 D15 0.00076 -0.00017 0.00000 -0.03628 -0.03683 -0.03607 D16 -3.12818 -0.00009 0.00000 -0.03349 -0.03363 3.12138 D17 -2.95155 -0.00040 0.00000 -0.02265 -0.02354 -2.97509 D18 0.20270 -0.00032 0.00000 -0.01985 -0.02033 0.18237 D19 -2.92945 0.00048 0.00000 0.05731 0.05767 -2.87178 D20 -0.82996 0.00013 0.00000 0.02159 0.02267 -0.80729 D21 0.54058 0.00090 0.00000 0.10640 0.10715 0.64773 D22 0.02215 0.00067 0.00000 0.04230 0.04284 0.06499 D23 2.12164 0.00032 0.00000 0.00658 0.00785 2.12949 D24 -2.79100 0.00110 0.00000 0.09139 0.09232 -2.69868 D25 0.00741 0.00010 0.00000 0.02074 0.02077 0.02817 D26 -3.13802 0.00011 0.00000 0.01784 0.01806 -3.11997 D27 3.13586 0.00002 0.00000 0.01787 0.01747 -3.12986 D28 -0.00957 0.00003 0.00000 0.01497 0.01476 0.00519 D29 0.00457 -0.00009 0.00000 0.00264 0.00296 0.00753 D30 3.13793 0.00004 0.00000 0.00389 0.00395 -3.14130 D31 -3.13331 -0.00009 0.00000 0.00545 0.00559 -3.12772 D32 0.00005 0.00003 0.00000 0.00670 0.00658 0.00663 D33 -0.02484 0.00018 0.00000 -0.00918 -0.00926 -0.03410 D34 3.13193 0.00013 0.00000 -0.00273 -0.00324 3.12869 D35 3.12525 0.00005 0.00000 -0.01047 -0.01029 3.11496 D36 -0.00116 0.00000 0.00000 -0.00402 -0.00427 -0.00543 D37 -0.92840 -0.00104 0.00000 0.05490 0.05434 -0.87406 D38 -2.69794 -0.00084 0.00000 0.04102 0.04116 -2.65678 D39 1.00567 -0.00082 0.00000 0.03919 0.04074 1.04641 D40 -3.11535 0.00005 0.00000 0.04833 0.04693 -3.06843 D41 1.39829 0.00026 0.00000 0.03444 0.03375 1.43204 D42 -1.18128 0.00027 0.00000 0.03262 0.03333 -1.14795 D43 1.19084 0.00092 0.00000 0.09211 0.09239 1.28323 D44 -0.57871 0.00113 0.00000 0.07822 0.07922 -0.49949 D45 3.12491 0.00114 0.00000 0.07640 0.07880 -3.07948 D46 0.94732 -0.00247 0.00000 -0.05664 -0.05556 0.89175 D47 2.83277 -0.00151 0.00000 -0.17238 -0.17140 2.66137 D48 -0.85198 -0.00144 0.00000 -0.21788 -0.21709 -1.06907 D49 -3.11449 -0.00214 0.00000 -0.08483 -0.08428 3.08442 D50 -1.22904 -0.00118 0.00000 -0.20057 -0.20011 -1.42915 D51 1.36939 -0.00111 0.00000 -0.24607 -0.24580 1.12359 D52 -1.20747 -0.00207 0.00000 -0.06185 -0.06277 -1.27024 D53 0.67799 -0.00111 0.00000 -0.17760 -0.17861 0.49937 D54 -3.00677 -0.00104 0.00000 -0.22309 -0.22430 3.05211 Item Value Threshold Converged? Maximum Force 0.010502 0.000450 NO RMS Force 0.002052 0.000300 NO Maximum Displacement 0.474236 0.001800 NO RMS Displacement 0.092250 0.001200 NO Predicted change in Energy=-2.237735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924657 0.784400 -0.405247 2 6 0 0.907055 -0.682831 -0.492463 3 6 0 2.066107 -1.406370 -0.010840 4 6 0 3.166135 -0.752422 0.472538 5 6 0 3.188094 0.684082 0.548063 6 6 0 2.105763 1.418430 0.145826 7 6 0 -0.233246 1.507271 -0.623311 8 6 0 -0.260892 -1.314992 -0.795915 9 1 0 2.035644 -2.494305 -0.061882 10 1 0 4.044206 -1.298072 0.815568 11 1 0 4.084329 1.163836 0.939135 12 1 0 2.107645 2.505942 0.210047 13 1 0 -0.323104 2.545456 -0.328203 14 1 0 -0.388244 -2.378853 -0.632329 15 16 0 -1.468189 -0.019926 0.738671 16 8 0 -2.802190 0.029255 0.233574 17 8 0 -1.053018 -0.151893 2.094399 18 1 0 -0.988982 1.216696 -1.345814 19 1 0 -0.994328 -0.929453 -1.502475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469926 0.000000 3 C 2.501587 1.448749 0.000000 4 C 2.855967 2.457542 1.367978 0.000000 5 C 2.458050 2.855571 2.437462 1.438656 0.000000 6 C 1.449374 2.501921 2.829419 2.437976 1.368394 7 C 1.382329 2.472641 3.761841 4.226450 3.708817 8 C 2.442457 1.362281 2.457563 3.697292 4.206909 9 H 3.478807 2.177281 1.089557 2.144241 3.435451 10 H 3.944447 3.454155 2.146521 1.089226 2.175643 11 H 3.454686 3.943947 3.403179 2.175508 1.089191 12 H 2.177557 3.478967 3.918763 3.436020 2.144947 13 H 2.159667 3.458628 4.628820 4.867439 4.069529 14 H 3.432411 2.138657 2.712160 4.061972 4.854389 15 S 2.771498 2.756250 3.869786 4.699397 4.713059 16 O 3.855869 3.846127 5.081444 6.024037 6.034170 17 O 3.322059 3.288714 3.966697 4.559859 4.590974 18 H 2.175676 2.816268 4.242194 4.944576 4.617187 19 H 2.797089 2.167072 3.437832 4.608846 4.929590 6 7 8 9 10 6 C 0.000000 7 C 2.463823 0.000000 8 C 3.736245 2.827671 0.000000 9 H 3.918872 4.634186 2.683964 0.000000 10 H 3.403748 5.313841 4.596850 2.497040 0.000000 11 H 2.146830 4.604414 5.294896 4.310584 2.465333 12 H 1.089408 2.677984 4.606676 5.008153 4.311316 13 H 2.719243 1.083047 3.889175 5.570800 5.929107 14 H 4.609224 3.889224 1.083872 2.492785 4.786555 15 S 3.897879 2.390065 2.343014 4.363517 5.659158 16 O 5.101520 3.085167 3.053694 5.464457 6.998118 17 O 4.029981 3.287978 3.214682 4.435795 5.378738 18 H 3.441385 1.085165 2.691087 4.956650 6.027322 19 H 4.223744 2.699963 1.088942 3.702000 5.558419 11 12 13 14 15 11 H 0.000000 12 H 2.498018 0.000000 13 H 4.789622 2.489943 0.000000 14 H 5.918112 5.549800 4.934121 0.000000 15 S 5.680839 4.409767 3.005100 2.934358 0.000000 16 O 7.014929 5.499183 3.576692 3.517940 1.427271 17 O 5.427532 4.539236 3.698306 3.582781 1.424002 18 H 5.564375 3.697562 1.801258 3.714555 2.470618 19 H 6.011328 4.935272 3.728867 1.795898 2.464654 16 17 18 19 16 O 0.000000 17 O 2.560291 0.000000 18 H 2.681829 3.703000 0.000000 19 H 2.683534 3.680428 2.151866 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666586 0.769063 -0.619791 2 6 0 0.652775 -0.699314 -0.685828 3 6 0 1.776887 -1.415872 -0.118561 4 6 0 2.843814 -0.755053 0.425816 5 6 0 2.862696 0.682422 0.480937 6 6 0 1.809964 1.410962 -0.002267 7 6 0 -0.473616 1.488942 -0.924007 8 6 0 -0.493664 -1.335601 -1.055457 9 1 0 1.748382 -2.504445 -0.155069 10 1 0 3.696846 -1.295745 0.833739 11 1 0 3.732073 1.167737 0.922514 12 1 0 1.809088 2.499322 0.045527 13 1 0 -0.581202 2.531506 -0.651104 14 1 0 -0.632856 -2.396820 -0.884521 15 16 0 -1.797015 -0.017041 0.377160 16 8 0 -3.095061 0.024940 -0.214799 17 8 0 -1.471572 -0.128608 1.758978 18 1 0 -1.180869 1.187718 -1.689932 19 1 0 -1.178809 -0.960555 -1.814214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9868129 0.7020510 0.6568931 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 337.6191650903 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996280 -0.085428 0.009719 0.005778 Ang= -9.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.498783664659E-02 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 1.0001 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 -0.008335673 0.000440820 -0.000752199 2 6 0.007382686 0.015176797 0.003494595 3 6 0.014038352 0.004023261 0.005325547 4 6 -0.010322054 -0.009493113 -0.004815154 5 6 -0.010383632 0.010619600 -0.003538685 6 6 0.013514743 -0.005699188 0.004192387 7 6 0.007331726 -0.008167737 0.001012233 8 6 -0.011929601 -0.006934518 -0.004697893 9 1 0.000293829 0.000081233 -0.000013634 10 1 -0.000246219 -0.000240828 -0.000113400 11 1 -0.000297114 0.000261585 0.000005830 12 1 0.000361825 -0.000090642 0.000121848 13 1 0.000543647 -0.000805235 0.000231190 14 1 -0.000258489 -0.000749922 0.000169644 15 16 -0.002808257 0.000695676 0.000752693 16 8 -0.000009135 0.000011520 -0.000065643 17 8 0.001436608 0.000242546 -0.000408401 18 1 -0.000387262 0.001251693 -0.000693932 19 1 0.000074021 -0.000623548 -0.000207029 ------------------------------------------------------------------- Cartesian Forces: Max 0.015176797 RMS 0.005371484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013713319 RMS 0.002573624 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04786 0.00307 0.00683 0.01020 0.01164 Eigenvalues --- 0.01255 0.01408 0.01617 0.01894 0.02071 Eigenvalues --- 0.02247 0.02358 0.02732 0.02737 0.02898 Eigenvalues --- 0.03020 0.03325 0.03928 0.04176 0.05405 Eigenvalues --- 0.06064 0.06400 0.07075 0.08105 0.09544 Eigenvalues --- 0.10726 0.10882 0.10968 0.11094 0.13241 Eigenvalues --- 0.14581 0.15343 0.15514 0.24005 0.24101 Eigenvalues --- 0.24795 0.25483 0.26318 0.26422 0.27609 Eigenvalues --- 0.28100 0.28718 0.36397 0.39268 0.44722 Eigenvalues --- 0.47701 0.47954 0.51522 0.53610 0.54476 Eigenvalues --- 0.71502 Eigenvectors required to have negative eigenvalues: R14 R17 D14 D11 D21 1 -0.66389 -0.48059 -0.23976 -0.23940 0.18010 D24 A31 A24 D20 D23 1 0.17490 0.16780 0.14013 0.11398 0.10878 RFO step: Lambda0=5.563911371D-07 Lambda=-2.06542384D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02420625 RMS(Int)= 0.00039321 Iteration 2 RMS(Cart)= 0.00041410 RMS(Int)= 0.00012590 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77776 -0.00554 0.00000 -0.02086 -0.02090 2.75685 R2 2.73892 0.00330 0.00000 0.01665 0.01664 2.75556 R3 2.61222 -0.00759 0.00000 -0.01526 -0.01532 2.59690 R4 2.73774 0.00403 0.00000 0.01594 0.01593 2.75367 R5 2.57434 0.01371 0.00000 0.03299 0.03301 2.60735 R6 2.58510 -0.01290 0.00000 -0.02922 -0.02922 2.55589 R7 2.05897 -0.00009 0.00000 0.00075 0.00075 2.05972 R8 2.71867 0.00400 0.00000 0.01825 0.01826 2.73693 R9 2.05834 -0.00011 0.00000 0.00071 0.00071 2.05905 R10 2.58589 -0.01324 0.00000 -0.03002 -0.03001 2.55588 R11 2.05827 -0.00013 0.00000 0.00074 0.00074 2.05901 R12 2.05868 -0.00008 0.00000 0.00103 0.00103 2.05971 R13 2.04666 -0.00075 0.00000 -0.00290 -0.00290 2.04376 R14 4.51657 0.00018 0.00000 -0.03220 -0.03218 4.48438 R15 2.05066 0.00040 0.00000 0.00527 0.00527 2.05594 R16 2.04822 0.00079 0.00000 -0.00036 -0.00036 2.04787 R17 4.42766 0.00053 0.00000 0.05947 0.05949 4.48715 R18 2.05780 -0.00014 0.00000 -0.00786 -0.00786 2.04995 R19 2.69715 0.00003 0.00000 -0.00244 -0.00244 2.69471 R20 2.69097 0.00001 0.00000 -0.00024 -0.00024 2.69073 A1 2.05892 -0.00096 0.00000 -0.00226 -0.00225 2.05666 A2 2.09738 0.00056 0.00000 -0.00014 -0.00022 2.09717 A3 2.11043 0.00045 0.00000 0.00306 0.00313 2.11356 A4 2.05918 -0.00068 0.00000 0.00137 0.00130 2.06048 A5 2.07908 -0.00031 0.00000 0.00519 0.00520 2.08428 A6 2.12728 0.00107 0.00000 -0.00409 -0.00410 2.12318 A7 2.12005 -0.00012 0.00000 -0.00094 -0.00097 2.11908 A8 2.04962 0.00033 0.00000 -0.00398 -0.00396 2.04567 A9 2.11340 -0.00021 0.00000 0.00493 0.00495 2.11835 A10 2.10383 0.00067 0.00000 0.00082 0.00080 2.10463 A11 2.11770 -0.00069 0.00000 0.00326 0.00327 2.12097 A12 2.06163 0.00002 0.00000 -0.00407 -0.00406 2.05758 A13 2.10405 0.00078 0.00000 0.00097 0.00095 2.10501 A14 2.06147 -0.00002 0.00000 -0.00409 -0.00408 2.05739 A15 2.11764 -0.00076 0.00000 0.00312 0.00313 2.12077 A16 2.11947 0.00032 0.00000 0.00074 0.00070 2.12017 A17 2.04937 0.00024 0.00000 -0.00349 -0.00347 2.04589 A18 2.11416 -0.00056 0.00000 0.00283 0.00284 2.11700 A19 2.12679 -0.00227 0.00000 0.00827 0.00829 2.13508 A20 1.57957 0.00256 0.00000 0.01550 0.01565 1.59522 A21 2.15120 0.00208 0.00000 -0.02087 -0.02091 2.13029 A22 1.99804 -0.00087 0.00000 -0.00709 -0.00731 1.99073 A23 1.96093 -0.00007 0.00000 0.00894 0.00888 1.96981 A24 1.41868 -0.00034 0.00000 -0.00508 -0.00485 1.41383 A25 2.12069 0.00142 0.00000 -0.00744 -0.00768 2.11301 A26 1.61019 -0.00209 0.00000 -0.01362 -0.01360 1.59659 A27 2.16239 -0.00090 0.00000 0.01936 0.01945 2.18184 A28 1.96398 0.00061 0.00000 -0.01101 -0.01128 1.95270 A29 1.94583 -0.00042 0.00000 -0.00858 -0.00851 1.93732 A30 1.45275 0.00108 0.00000 0.02213 0.02220 1.47495 A31 1.28045 -0.00072 0.00000 -0.00460 -0.00472 1.27572 A32 1.83304 0.00156 0.00000 0.02914 0.02906 1.86210 A33 2.03880 -0.00184 0.00000 -0.04123 -0.04161 1.99718 A34 1.84301 -0.00040 0.00000 0.02658 0.02651 1.86952 A35 2.00656 0.00037 0.00000 -0.02631 -0.02695 1.97962 A36 2.23016 0.00051 0.00000 0.01153 0.01190 2.24206 D1 0.00985 -0.00011 0.00000 -0.01297 -0.01297 -0.00312 D2 2.95461 0.00045 0.00000 0.00017 0.00026 2.95488 D3 -2.93966 -0.00042 0.00000 -0.01709 -0.01713 -2.95680 D4 0.00510 0.00014 0.00000 -0.00395 -0.00390 0.00120 D5 0.02466 -0.00012 0.00000 -0.00187 -0.00186 0.02280 D6 -3.13737 -0.00008 0.00000 0.00212 0.00212 -3.13526 D7 2.97267 0.00020 0.00000 0.00190 0.00195 2.97462 D8 -0.18936 0.00024 0.00000 0.00589 0.00593 -0.18343 D9 2.86668 0.00012 0.00000 0.01931 0.01944 2.88612 D10 0.77998 0.00018 0.00000 0.01390 0.01392 0.79391 D11 -0.61444 -0.00089 0.00000 0.00744 0.00757 -0.60686 D12 -0.07709 -0.00004 0.00000 0.01568 0.01575 -0.06134 D13 -2.16379 0.00002 0.00000 0.01027 0.01023 -2.15355 D14 2.72498 -0.00105 0.00000 0.00381 0.00388 2.72886 D15 -0.03607 0.00023 0.00000 0.02037 0.02040 -0.01568 D16 3.12138 0.00023 0.00000 0.01900 0.01903 3.14041 D17 -2.97509 -0.00017 0.00000 0.00572 0.00573 -2.96936 D18 0.18237 -0.00017 0.00000 0.00436 0.00436 0.18673 D19 -2.87178 0.00003 0.00000 0.03865 0.03854 -2.83325 D20 -0.80729 -0.00018 0.00000 0.01255 0.01248 -0.79481 D21 0.64773 -0.00025 0.00000 0.02933 0.02929 0.67702 D22 0.06499 0.00040 0.00000 0.05302 0.05294 0.11794 D23 2.12949 0.00019 0.00000 0.02691 0.02688 2.15638 D24 -2.69868 0.00012 0.00000 0.04369 0.04369 -2.65499 D25 0.02817 -0.00010 0.00000 -0.01255 -0.01254 0.01563 D26 -3.11997 -0.00008 0.00000 -0.01064 -0.01063 -3.13059 D27 -3.12986 -0.00010 0.00000 -0.01122 -0.01121 -3.14106 D28 0.00519 -0.00007 0.00000 -0.00931 -0.00929 -0.00410 D29 0.00753 -0.00011 0.00000 -0.00314 -0.00313 0.00439 D30 -3.14130 -0.00001 0.00000 -0.00274 -0.00273 3.13916 D31 -3.12772 -0.00013 0.00000 -0.00502 -0.00501 -3.13273 D32 0.00663 -0.00003 0.00000 -0.00462 -0.00460 0.00203 D33 -0.03410 0.00020 0.00000 0.01022 0.01024 -0.02387 D34 3.12869 0.00015 0.00000 0.00616 0.00617 3.13486 D35 3.11496 0.00010 0.00000 0.00983 0.00985 3.12481 D36 -0.00543 0.00005 0.00000 0.00577 0.00578 0.00035 D37 -0.87406 -0.00212 0.00000 -0.00445 -0.00450 -0.87857 D38 -2.65678 -0.00115 0.00000 -0.02456 -0.02465 -2.68143 D39 1.04641 -0.00176 0.00000 -0.03061 -0.03028 1.01614 D40 -3.06843 -0.00066 0.00000 -0.02036 -0.02042 -3.08885 D41 1.43204 0.00030 0.00000 -0.04046 -0.04057 1.39147 D42 -1.14795 -0.00031 0.00000 -0.04651 -0.04620 -1.19415 D43 1.28323 -0.00043 0.00000 -0.02795 -0.02807 1.25515 D44 -0.49949 0.00053 0.00000 -0.04805 -0.04822 -0.54771 D45 -3.07948 -0.00008 0.00000 -0.05410 -0.05385 -3.13333 D46 0.89175 -0.00246 0.00000 -0.01053 -0.01050 0.88125 D47 2.66137 -0.00086 0.00000 0.01294 0.01299 2.67436 D48 -1.06907 -0.00009 0.00000 0.03356 0.03324 -1.03583 D49 3.08442 -0.00176 0.00000 -0.03012 -0.02994 3.05447 D50 -1.42915 -0.00016 0.00000 -0.00665 -0.00645 -1.43560 D51 1.12359 0.00061 0.00000 0.01397 0.01380 1.13739 D52 -1.27024 -0.00177 0.00000 -0.03091 -0.03078 -1.30103 D53 0.49937 -0.00016 0.00000 -0.00743 -0.00729 0.49208 D54 3.05211 0.00060 0.00000 0.01318 0.01296 3.06507 Item Value Threshold Converged? Maximum Force 0.013713 0.000450 NO RMS Force 0.002574 0.000300 NO Maximum Displacement 0.082256 0.001800 NO RMS Displacement 0.024187 0.001200 NO Predicted change in Energy=-1.075547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921732 0.779935 -0.398723 2 6 0 0.909301 -0.675773 -0.493821 3 6 0 2.082122 -1.403209 -0.026167 4 6 0 3.162987 -0.756202 0.466193 5 6 0 3.177023 0.688961 0.560732 6 6 0 2.107785 1.415515 0.163065 7 6 0 -0.230203 1.496084 -0.619307 8 6 0 -0.267238 -1.324417 -0.808035 9 1 0 2.057576 -2.490203 -0.102597 10 1 0 4.044861 -1.297871 0.806961 11 1 0 4.069610 1.164382 0.966262 12 1 0 2.103863 2.503084 0.235015 13 1 0 -0.327533 2.535944 -0.338442 14 1 0 -0.391005 -2.383399 -0.614100 15 16 0 -1.485076 0.006290 0.736089 16 8 0 -2.831464 0.063900 0.269900 17 8 0 -1.015788 -0.108438 2.075502 18 1 0 -0.972549 1.184653 -1.351140 19 1 0 -0.998561 -0.972981 -1.528046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458864 0.000000 3 C 2.500284 1.457180 0.000000 4 C 2.851495 2.450958 1.352518 0.000000 5 C 2.452584 2.849060 2.433193 1.448320 0.000000 6 C 1.458180 2.498269 2.825185 2.433453 1.352513 7 C 1.374220 2.455846 3.755604 4.214836 3.695014 8 C 2.451424 1.379751 2.477300 3.703102 4.217836 9 H 3.474426 2.182601 1.089955 2.133592 3.435149 10 H 3.940163 3.451199 2.134840 1.089601 2.182034 11 H 3.452553 3.937711 3.395224 2.181897 1.089583 12 H 2.183644 3.473228 3.915075 3.434841 2.132793 13 H 2.155890 3.445145 4.628269 4.865120 4.062237 14 H 3.431668 2.149709 2.724481 4.055326 4.852880 15 S 2.771110 2.776856 3.910578 4.717916 4.715078 16 O 3.878949 3.888921 5.136477 6.053474 6.047909 17 O 3.265728 3.260254 3.961122 4.524560 4.528801 18 H 2.158517 2.781644 4.217061 4.916531 4.595641 19 H 2.834715 2.190409 3.454178 4.619791 4.955860 6 7 8 9 10 6 C 0.000000 7 C 2.466736 0.000000 8 C 3.753797 2.827051 0.000000 9 H 3.915065 4.625085 2.694709 0.000000 10 H 3.395487 5.302509 4.604683 2.489629 0.000000 11 H 2.134702 4.594829 5.305704 4.306592 2.467525 12 H 1.089953 2.681749 4.621670 5.004902 4.306025 13 H 2.727204 1.081511 3.889285 5.568350 5.926880 14 H 4.612991 3.882817 1.083684 2.503716 4.782750 15 S 3.901656 2.373034 2.374495 4.414324 5.682083 16 O 5.121958 3.099742 3.108798 5.528554 7.030412 17 O 3.966933 3.233207 3.217719 4.456735 5.351086 18 H 3.440141 1.087955 2.662303 4.923930 5.999561 19 H 4.267805 2.740887 1.084785 3.697816 5.567218 11 12 13 14 15 11 H 0.000000 12 H 2.488173 0.000000 13 H 4.787306 2.498323 0.000000 14 H 5.914506 5.551853 4.927468 0.000000 15 S 5.678794 4.400630 2.982226 2.954761 0.000000 16 O 7.022877 5.505297 3.570820 3.567431 1.425977 17 O 5.358336 4.465386 3.646036 3.577675 1.423875 18 H 5.549246 3.703844 1.807648 3.689500 2.451070 19 H 6.039558 4.981611 3.765367 1.787092 2.514353 16 17 18 19 16 O 0.000000 17 O 2.566432 0.000000 18 H 2.709137 3.662762 0.000000 19 H 2.768982 3.705845 2.165031 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658345 0.731176 -0.649845 2 6 0 0.663517 -0.727670 -0.654811 3 6 0 1.809068 -1.410998 -0.068168 4 6 0 2.850501 -0.722155 0.451656 5 6 0 2.847049 0.726151 0.456826 6 6 0 1.800310 1.414135 -0.053378 7 6 0 -0.482356 1.418698 -0.988363 8 6 0 -0.484965 -1.408312 -1.003273 9 1 0 1.798051 -2.500850 -0.078258 10 1 0 3.712535 -1.231338 0.881609 11 1 0 3.707603 1.236172 0.888704 12 1 0 1.783207 2.503947 -0.049622 13 1 0 -0.605891 2.472651 -0.779586 14 1 0 -0.612806 -2.454736 -0.752226 15 16 0 -1.811095 0.000424 0.373343 16 8 0 -3.124695 0.013279 -0.181366 17 8 0 -1.429098 -0.026061 1.744764 18 1 0 -1.173037 1.054035 -1.745745 19 1 0 -1.170602 -1.110554 -1.789403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9976313 0.7000859 0.6547313 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 337.5915764705 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 0.024496 -0.001194 -0.002528 Ang= 2.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.434037348180E-02 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 1.0001 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 0.001004268 0.002832007 0.001857907 2 6 -0.006686747 -0.002293797 -0.001735394 3 6 -0.002970292 -0.001478134 -0.000706447 4 6 0.002279713 0.001064330 0.000812332 5 6 0.002024571 -0.001100575 0.001100292 6 6 -0.001394100 0.001456890 -0.001134615 7 6 0.000287538 -0.004383418 -0.002662547 8 6 0.004923251 0.000474098 0.002201708 9 1 -0.000337120 -0.000085259 -0.000022633 10 1 0.000305135 0.000233575 -0.000080326 11 1 0.000244753 -0.000248102 0.000036587 12 1 -0.000327084 0.000128203 -0.000122921 13 1 0.000163010 -0.000179859 0.000558777 14 1 0.000871245 -0.000521483 -0.000266545 15 16 -0.000303678 -0.000961193 -0.000124801 16 8 0.000222583 -0.000050092 -0.000054515 17 8 0.000271754 0.000120929 -0.000155326 18 1 -0.000819956 0.002947371 -0.000669308 19 1 0.000241158 0.002044509 0.001167775 ------------------------------------------------------------------- Cartesian Forces: Max 0.006686747 RMS 0.001727752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006072382 RMS 0.000895238 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04786 -0.00014 0.00632 0.01047 0.01167 Eigenvalues --- 0.01249 0.01378 0.01679 0.01912 0.02107 Eigenvalues --- 0.02246 0.02730 0.02731 0.02769 0.03017 Eigenvalues --- 0.03195 0.03778 0.03976 0.04179 0.05425 Eigenvalues --- 0.06072 0.06462 0.06970 0.08102 0.09525 Eigenvalues --- 0.10754 0.10922 0.10968 0.11335 0.13289 Eigenvalues --- 0.14612 0.15353 0.15529 0.24022 0.24109 Eigenvalues --- 0.24830 0.25583 0.26319 0.26425 0.27611 Eigenvalues --- 0.28101 0.28726 0.37032 0.39374 0.44722 Eigenvalues --- 0.47954 0.48264 0.51541 0.53638 0.54622 Eigenvalues --- 0.71679 Eigenvectors required to have negative eigenvalues: R14 R17 D14 D11 D21 1 -0.66170 -0.48390 -0.24271 -0.24160 0.17730 D24 A31 A24 D20 D23 1 0.17173 0.16704 0.14477 0.11413 0.10857 RFO step: Lambda0=5.694401963D-07 Lambda=-6.80463355D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.11134208 RMS(Int)= 0.00692104 Iteration 2 RMS(Cart)= 0.00825974 RMS(Int)= 0.00143430 Iteration 3 RMS(Cart)= 0.00005117 RMS(Int)= 0.00143344 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00143344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75685 0.00106 0.00000 0.01467 0.01262 2.76947 R2 2.75556 0.00033 0.00000 -0.01509 -0.01528 2.74028 R3 2.59690 -0.00066 0.00000 -0.02418 -0.02498 2.57192 R4 2.75367 -0.00041 0.00000 -0.00568 -0.00618 2.74749 R5 2.60735 -0.00607 0.00000 -0.04074 -0.04110 2.56625 R6 2.55589 0.00312 0.00000 0.02529 0.02549 2.58137 R7 2.05972 0.00009 0.00000 -0.00040 -0.00040 2.05931 R8 2.73693 0.00014 0.00000 -0.00570 -0.00500 2.73193 R9 2.05905 0.00011 0.00000 -0.00036 -0.00036 2.05869 R10 2.55588 0.00282 0.00000 0.02245 0.02294 2.57882 R11 2.05901 0.00011 0.00000 -0.00044 -0.00044 2.05858 R12 2.05971 0.00012 0.00000 -0.00028 -0.00028 2.05944 R13 2.04376 -0.00004 0.00000 0.00435 0.00435 2.04811 R14 4.48438 0.00054 0.00000 -0.04764 -0.04813 4.43625 R15 2.05594 0.00017 0.00000 0.00448 0.00448 2.06042 R16 2.04787 0.00036 0.00000 0.00907 0.00907 2.05694 R17 4.48715 -0.00113 0.00000 0.08559 0.08757 4.57471 R18 2.04995 -0.00028 0.00000 -0.01101 -0.01101 2.03894 R19 2.69471 -0.00019 0.00000 -0.00792 -0.00792 2.68678 R20 2.69073 -0.00007 0.00000 -0.00006 -0.00006 2.69067 A1 2.05666 0.00050 0.00000 0.01745 0.01650 2.07316 A2 2.09717 -0.00144 0.00000 -0.06150 -0.06641 2.03076 A3 2.11356 0.00099 0.00000 0.05694 0.06009 2.17365 A4 2.06048 0.00003 0.00000 -0.01131 -0.01160 2.04889 A5 2.08428 0.00172 0.00000 0.03586 0.03255 2.11683 A6 2.12318 -0.00173 0.00000 -0.02170 -0.01834 2.10483 A7 2.11908 0.00007 0.00000 0.00143 -0.00046 2.11862 A8 2.04567 -0.00036 0.00000 -0.00307 -0.00213 2.04353 A9 2.11835 0.00029 0.00000 0.00170 0.00265 2.12099 A10 2.10463 -0.00009 0.00000 0.00255 0.00188 2.10651 A11 2.12097 0.00037 0.00000 0.00136 0.00169 2.12266 A12 2.05758 -0.00028 0.00000 -0.00390 -0.00357 2.05401 A13 2.10501 -0.00031 0.00000 -0.00168 -0.00211 2.10290 A14 2.05739 -0.00019 0.00000 -0.00180 -0.00163 2.05575 A15 2.12077 0.00050 0.00000 0.00357 0.00373 2.12450 A16 2.12017 -0.00020 0.00000 -0.00751 -0.00877 2.11140 A17 2.04589 -0.00026 0.00000 -0.00089 -0.00025 2.04564 A18 2.11700 0.00046 0.00000 0.00833 0.00893 2.12593 A19 2.13508 -0.00049 0.00000 0.02045 0.02123 2.15632 A20 1.59522 -0.00044 0.00000 -0.01288 -0.01778 1.57744 A21 2.13029 0.00142 0.00000 0.03486 0.03373 2.16402 A22 1.99073 -0.00009 0.00000 -0.02439 -0.02101 1.96972 A23 1.96981 -0.00102 0.00000 -0.07283 -0.07299 1.89682 A24 1.41383 0.00130 0.00000 0.10067 0.10047 1.51429 A25 2.11301 -0.00021 0.00000 -0.04133 -0.04282 2.07019 A26 1.59659 0.00017 0.00000 -0.01591 -0.01782 1.57877 A27 2.18184 -0.00063 0.00000 0.02449 0.02312 2.20497 A28 1.95270 0.00041 0.00000 -0.04913 -0.05032 1.90238 A29 1.93732 0.00092 0.00000 0.04444 0.04381 1.98113 A30 1.47495 -0.00091 0.00000 -0.00659 -0.00589 1.46906 A31 1.27572 -0.00035 0.00000 -0.02710 -0.02990 1.24582 A32 1.86210 -0.00005 0.00000 0.02472 0.02617 1.88827 A33 1.99718 0.00004 0.00000 -0.04790 -0.05259 1.94459 A34 1.86952 0.00047 0.00000 0.13266 0.13259 2.00211 A35 1.97962 -0.00044 0.00000 -0.12018 -0.12153 1.85809 A36 2.24206 0.00013 0.00000 0.02054 0.02225 2.26431 D1 -0.00312 -0.00010 0.00000 -0.10126 -0.10188 -0.10500 D2 2.95488 -0.00022 0.00000 -0.08665 -0.08749 2.86738 D3 -2.95680 -0.00050 0.00000 -0.18362 -0.18136 -3.13815 D4 0.00120 -0.00062 0.00000 -0.16902 -0.16697 -0.16578 D5 0.02280 0.00007 0.00000 0.03335 0.03360 0.05640 D6 -3.13526 0.00001 0.00000 0.02879 0.02853 -3.10672 D7 2.97462 0.00019 0.00000 0.10309 0.10536 3.07999 D8 -0.18343 0.00013 0.00000 0.09853 0.10030 -0.08313 D9 2.88612 -0.00018 0.00000 0.12637 0.12424 3.01037 D10 0.79391 0.00046 0.00000 0.15835 0.15583 0.94974 D11 -0.60686 -0.00068 0.00000 0.05030 0.04948 -0.55739 D12 -0.06134 -0.00053 0.00000 0.04615 0.04552 -0.01582 D13 -2.15355 0.00011 0.00000 0.07813 0.07710 -2.07645 D14 2.72886 -0.00103 0.00000 -0.02993 -0.02925 2.69961 D15 -0.01568 0.00002 0.00000 0.09548 0.09541 0.07973 D16 3.14041 0.00007 0.00000 0.09073 0.09016 -3.05261 D17 -2.96936 -0.00025 0.00000 0.07413 0.07549 -2.89387 D18 0.18673 -0.00019 0.00000 0.06938 0.07024 0.25697 D19 -2.83325 -0.00062 0.00000 0.16708 0.16707 -2.66618 D20 -0.79481 -0.00008 0.00000 0.08273 0.08404 -0.71077 D21 0.67702 -0.00105 0.00000 0.06245 0.06250 0.73952 D22 0.11794 -0.00053 0.00000 0.18366 0.18288 0.30082 D23 2.15638 0.00001 0.00000 0.09930 0.09984 2.25622 D24 -2.65499 -0.00096 0.00000 0.07902 0.07831 -2.57667 D25 0.01563 0.00011 0.00000 -0.01809 -0.01850 -0.00287 D26 -3.13059 0.00012 0.00000 -0.01447 -0.01485 3.13774 D27 -3.14106 0.00004 0.00000 -0.01318 -0.01306 3.12907 D28 -0.00410 0.00006 0.00000 -0.00956 -0.00941 -0.01351 D29 0.00439 -0.00015 0.00000 -0.05469 -0.05507 -0.05067 D30 3.13916 0.00000 0.00000 -0.04020 -0.04004 3.09912 D31 -3.13273 -0.00017 0.00000 -0.05819 -0.05859 3.09187 D32 0.00203 -0.00002 0.00000 -0.04370 -0.04356 -0.04152 D33 -0.02387 0.00006 0.00000 0.04561 0.04609 0.02223 D34 3.13486 0.00013 0.00000 0.05045 0.05149 -3.09684 D35 3.12481 -0.00009 0.00000 0.03061 0.03048 -3.12790 D36 0.00035 -0.00001 0.00000 0.03545 0.03587 0.03623 D37 -0.87857 -0.00010 0.00000 -0.08382 -0.08477 -0.96333 D38 -2.68143 -0.00053 0.00000 -0.21360 -0.21417 -2.89560 D39 1.01614 -0.00073 0.00000 -0.21952 -0.21850 0.79764 D40 -3.08885 0.00075 0.00000 -0.09116 -0.09196 3.10238 D41 1.39147 0.00032 0.00000 -0.22094 -0.22136 1.17011 D42 -1.19415 0.00012 0.00000 -0.22687 -0.22569 -1.41984 D43 1.25515 0.00133 0.00000 -0.05337 -0.05382 1.20133 D44 -0.54771 0.00090 0.00000 -0.18315 -0.18323 -0.73094 D45 -3.13333 0.00070 0.00000 -0.18907 -0.18756 2.96230 D46 0.88125 0.00001 0.00000 -0.00190 -0.00171 0.87954 D47 2.67436 -0.00024 0.00000 -0.01415 -0.01493 2.65942 D48 -1.03583 0.00002 0.00000 0.04037 0.03754 -0.99830 D49 3.05447 -0.00002 0.00000 -0.07137 -0.06982 2.98465 D50 -1.43560 -0.00027 0.00000 -0.08361 -0.08305 -1.51866 D51 1.13739 -0.00001 0.00000 -0.02910 -0.03058 1.10681 D52 -1.30103 0.00063 0.00000 -0.02833 -0.02723 -1.32826 D53 0.49208 0.00038 0.00000 -0.04058 -0.04046 0.45162 D54 3.06507 0.00064 0.00000 0.01394 0.01201 3.07708 Item Value Threshold Converged? Maximum Force 0.006072 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.410982 0.001800 NO RMS Displacement 0.113608 0.001200 NO Predicted change in Energy=-4.799342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907700 0.782457 -0.357030 2 6 0 0.891381 -0.675608 -0.503958 3 6 0 2.095479 -1.399196 -0.129231 4 6 0 3.166071 -0.758923 0.427410 5 6 0 3.134189 0.667789 0.658609 6 6 0 2.055766 1.408224 0.269974 7 6 0 -0.231603 1.438034 -0.709913 8 6 0 -0.257550 -1.343395 -0.783571 9 1 0 2.109310 -2.472007 -0.320079 10 1 0 4.068752 -1.297908 0.712860 11 1 0 3.997615 1.123325 1.142005 12 1 0 2.026326 2.490283 0.396304 13 1 0 -0.390882 2.496437 -0.539428 14 1 0 -0.352471 -2.377165 -0.456291 15 16 0 -1.480621 0.082188 0.743597 16 8 0 -2.857670 0.246073 0.429991 17 8 0 -0.844679 -0.044987 2.011165 18 1 0 -0.906109 1.106145 -1.499665 19 1 0 -1.013562 -1.045512 -1.493406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465540 0.000000 3 C 2.494458 1.453909 0.000000 4 C 2.844545 2.459391 1.366004 0.000000 5 C 2.449882 2.861200 2.443776 1.445676 0.000000 6 C 1.450095 2.509406 2.835938 2.440100 1.364652 7 C 1.360999 2.402289 3.715154 4.202893 3.714119 8 C 2.461501 1.358000 2.442952 3.678215 4.198647 9 H 3.469404 2.178121 1.089742 2.147124 3.444783 10 H 3.932535 3.458842 2.147832 1.089412 2.177227 11 H 3.451213 3.948930 3.405477 2.178295 1.089353 12 H 2.176122 3.481586 3.925432 3.443447 2.148871 13 H 2.158081 3.421597 4.639635 4.917730 4.147936 14 H 3.403101 2.108254 2.656285 3.972376 4.761465 15 S 2.721366 2.785147 3.967974 4.732779 4.652593 16 O 3.883956 3.972044 5.249125 6.107002 6.011030 17 O 3.060040 3.120486 3.880684 4.370825 4.262493 18 H 2.168015 2.719751 4.142988 4.875935 4.601555 19 H 2.885146 2.178220 3.413532 4.608796 4.976988 6 7 8 9 10 6 C 0.000000 7 C 2.488599 0.000000 8 C 3.746037 2.782525 0.000000 9 H 3.925203 4.573868 2.662821 0.000000 10 H 3.401677 5.291759 4.578019 2.506967 0.000000 11 H 2.147646 4.627626 5.281948 4.316225 2.459999 12 H 1.089806 2.725653 4.615764 5.014421 4.315333 13 H 2.797397 1.083814 3.849895 5.566374 5.987789 14 H 4.544913 3.825530 1.088486 2.467370 4.698821 15 S 3.806406 2.347563 2.420833 4.532431 5.718492 16 O 5.051540 3.101029 3.280208 5.711519 7.102057 17 O 3.681868 3.159031 3.137058 4.477855 5.234235 18 H 3.463463 1.090329 2.633186 4.825696 5.951804 19 H 4.307099 2.719066 1.078960 3.628211 5.546281 11 12 13 14 15 11 H 0.000000 12 H 2.512096 0.000000 13 H 4.896076 2.592012 0.000000 14 H 5.807859 5.484309 4.874463 0.000000 15 S 5.590507 4.268280 2.943175 2.959877 0.000000 16 O 6.947767 5.375037 3.476917 3.734018 1.421784 17 O 5.056502 4.156686 3.629090 3.430695 1.423842 18 H 5.570029 3.756289 1.766472 3.678124 2.531951 19 H 6.063097 5.031279 3.720646 1.812719 2.548339 16 17 18 19 16 O 0.000000 17 O 2.576230 0.000000 18 H 2.876089 3.695241 0.000000 19 H 2.961145 3.648505 2.154347 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606316 0.661836 -0.695583 2 6 0 0.669141 -0.798772 -0.593185 3 6 0 1.879039 -1.378641 -0.033053 4 6 0 2.878966 -0.593489 0.466596 5 6 0 2.764043 0.847513 0.449694 6 6 0 1.679519 1.448938 -0.119840 7 6 0 -0.537202 1.182165 -1.218979 8 6 0 -0.425792 -1.569362 -0.820069 9 1 0 1.956464 -2.465620 -0.037642 10 1 0 3.785531 -1.024032 0.890377 11 1 0 3.571106 1.426596 0.896910 12 1 0 1.590343 2.533356 -0.181183 13 1 0 -0.757568 2.243127 -1.240243 14 1 0 -0.492728 -2.537835 -0.327745 15 16 0 -1.813226 0.017485 0.370466 16 8 0 -3.172880 0.046597 -0.044219 17 8 0 -1.256777 0.140557 1.675281 18 1 0 -1.141687 0.684670 -1.977869 19 1 0 -1.146758 -1.438382 -1.612034 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0192955 0.7105234 0.6636048 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 338.6146125532 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998427 0.054354 -0.006444 -0.012160 Ang= 6.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873738063029E-02 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0003 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 0.004301263 -0.008473152 -0.010317044 2 6 0.017494006 0.006700854 0.004591770 3 6 0.012795871 0.004065777 0.010389600 4 6 -0.009607669 -0.006638249 -0.004538291 5 6 -0.008423081 0.006233054 -0.003410201 6 6 0.008792288 -0.004138466 0.004214003 7 6 -0.008807654 0.015877606 -0.005651368 8 6 -0.013179167 -0.010932424 0.001896018 9 1 0.000776124 0.000283784 0.000724081 10 1 -0.000407613 -0.000244942 -0.000743953 11 1 -0.000363042 0.000473432 -0.000655846 12 1 0.000249175 -0.000616834 0.000866502 13 1 0.001290257 -0.000037088 0.004190230 14 1 -0.000820575 -0.001956944 -0.006484294 15 16 0.001382705 -0.000915944 -0.000265928 16 8 -0.000972205 -0.000514962 -0.000492631 17 8 -0.002173475 0.000666838 0.002161828 18 1 -0.000153119 -0.001802675 0.002068470 19 1 -0.002174091 0.001970334 0.001457053 ------------------------------------------------------------------- Cartesian Forces: Max 0.017494006 RMS 0.005935491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020065969 RMS 0.003167513 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04773 0.00368 0.00643 0.01053 0.01168 Eigenvalues --- 0.01249 0.01411 0.01691 0.01923 0.02225 Eigenvalues --- 0.02418 0.02729 0.02731 0.02886 0.03022 Eigenvalues --- 0.03176 0.03836 0.03947 0.04175 0.05418 Eigenvalues --- 0.06085 0.06413 0.06846 0.08105 0.09504 Eigenvalues --- 0.10754 0.10926 0.10966 0.11392 0.13362 Eigenvalues --- 0.14678 0.15353 0.15578 0.24028 0.24107 Eigenvalues --- 0.24793 0.25638 0.26313 0.26434 0.27601 Eigenvalues --- 0.28100 0.28667 0.37406 0.39237 0.44722 Eigenvalues --- 0.47953 0.48891 0.51553 0.53655 0.54781 Eigenvalues --- 0.71746 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D14 D21 1 -0.65803 -0.48932 -0.24597 -0.24254 0.17498 D24 A31 A24 D20 D23 1 0.16712 0.16682 0.13715 0.11264 0.10479 RFO step: Lambda0=7.519218187D-05 Lambda=-6.94387014D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06031167 RMS(Int)= 0.00187832 Iteration 2 RMS(Cart)= 0.00224156 RMS(Int)= 0.00062563 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00062563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76947 0.00128 0.00000 -0.00643 -0.00707 2.76240 R2 2.74028 0.00116 0.00000 0.01158 0.01156 2.75184 R3 2.57192 0.01025 0.00000 0.03073 0.03025 2.60217 R4 2.74749 0.00466 0.00000 0.00752 0.00741 2.75490 R5 2.56625 0.02007 0.00000 0.03775 0.03774 2.60399 R6 2.58137 -0.01283 0.00000 -0.02316 -0.02315 2.55823 R7 2.05931 -0.00040 0.00000 0.00002 0.00002 2.05933 R8 2.73193 0.00147 0.00000 0.00497 0.00510 2.73703 R9 2.05869 -0.00041 0.00000 0.00034 0.00034 2.05903 R10 2.57882 -0.01061 0.00000 -0.02025 -0.02014 2.55868 R11 2.05858 -0.00038 0.00000 0.00038 0.00038 2.05896 R12 2.05944 -0.00052 0.00000 -0.00007 -0.00007 2.05937 R13 2.04811 0.00043 0.00000 -0.00307 -0.00307 2.04504 R14 4.43625 0.00325 0.00000 0.00795 0.00757 4.44383 R15 2.06042 -0.00085 0.00000 -0.00524 -0.00524 2.05518 R16 2.05694 -0.00002 0.00000 -0.00897 -0.00897 2.04797 R17 4.57471 0.00270 0.00000 -0.05003 -0.04906 4.52566 R18 2.03894 0.00111 0.00000 0.00974 0.00974 2.04868 R19 2.68678 0.00099 0.00000 0.00517 0.00517 2.69195 R20 2.69067 0.00089 0.00000 0.00144 0.00144 2.69211 A1 2.07316 -0.00252 0.00000 -0.01183 -0.01197 2.06119 A2 2.03076 0.00522 0.00000 0.05371 0.05183 2.08259 A3 2.17365 -0.00288 0.00000 -0.04684 -0.04596 2.12769 A4 2.04889 -0.00069 0.00000 0.00698 0.00704 2.05592 A5 2.11683 -0.00466 0.00000 -0.02023 -0.02098 2.09585 A6 2.10483 0.00530 0.00000 0.01279 0.01343 2.11826 A7 2.11862 -0.00036 0.00000 0.00056 0.00014 2.11876 A8 2.04353 0.00118 0.00000 0.00065 0.00084 2.04438 A9 2.12099 -0.00082 0.00000 -0.00129 -0.00110 2.11989 A10 2.10651 0.00110 0.00000 -0.00030 -0.00048 2.10603 A11 2.12266 -0.00118 0.00000 -0.00016 -0.00007 2.12260 A12 2.05401 0.00008 0.00000 0.00046 0.00055 2.05456 A13 2.10290 0.00194 0.00000 0.00252 0.00241 2.10531 A14 2.05575 -0.00033 0.00000 -0.00063 -0.00060 2.05515 A15 2.12450 -0.00161 0.00000 -0.00181 -0.00178 2.12272 A16 2.11140 0.00056 0.00000 0.00595 0.00570 2.11710 A17 2.04564 0.00033 0.00000 -0.00124 -0.00111 2.04453 A18 2.12593 -0.00089 0.00000 -0.00461 -0.00450 2.12144 A19 2.15632 0.00060 0.00000 -0.01375 -0.01344 2.14288 A20 1.57744 -0.00058 0.00000 0.00993 0.00786 1.58530 A21 2.16402 -0.00163 0.00000 -0.02516 -0.02521 2.13882 A22 1.96972 0.00029 0.00000 0.00139 0.00283 1.97255 A23 1.89682 0.00183 0.00000 0.04806 0.04788 1.94470 A24 1.51429 -0.00223 0.00000 -0.04229 -0.04230 1.47200 A25 2.07019 0.00166 0.00000 0.04441 0.04231 2.11250 A26 1.57877 -0.00008 0.00000 0.01211 0.01114 1.58992 A27 2.20497 -0.00095 0.00000 -0.04267 -0.04295 2.16202 A28 1.90238 0.00288 0.00000 0.06448 0.06270 1.96508 A29 1.98113 -0.00102 0.00000 -0.01481 -0.01414 1.96699 A30 1.46906 -0.00170 0.00000 -0.03268 -0.03265 1.43641 A31 1.24582 0.00381 0.00000 0.03171 0.03087 1.27669 A32 1.88827 -0.00196 0.00000 -0.03311 -0.03258 1.85569 A33 1.94459 0.00144 0.00000 0.04567 0.04457 1.98916 A34 2.00211 -0.00029 0.00000 -0.04339 -0.04343 1.95868 A35 1.85809 -0.00019 0.00000 0.04128 0.04027 1.89836 A36 2.26431 -0.00060 0.00000 -0.01657 -0.01616 2.24816 D1 -0.10500 0.00016 0.00000 0.03719 0.03689 -0.06811 D2 2.86738 0.00040 0.00000 0.03548 0.03496 2.90234 D3 -3.13815 0.00202 0.00000 0.08795 0.08914 -3.04902 D4 -0.16578 0.00226 0.00000 0.08623 0.08721 -0.07857 D5 0.05640 0.00078 0.00000 -0.00180 -0.00178 0.05461 D6 -3.10672 0.00068 0.00000 0.00391 0.00368 -3.10305 D7 3.07999 -0.00071 0.00000 -0.05010 -0.04885 3.03114 D8 -0.08313 -0.00080 0.00000 -0.04438 -0.04339 -0.12653 D9 3.01037 -0.00297 0.00000 -0.08575 -0.08663 2.92374 D10 0.94974 -0.00312 0.00000 -0.09001 -0.09116 0.85857 D11 -0.55739 -0.00010 0.00000 -0.04660 -0.04686 -0.60425 D12 -0.01582 -0.00106 0.00000 -0.03468 -0.03500 -0.05082 D13 -2.07645 -0.00121 0.00000 -0.03895 -0.03954 -2.11599 D14 2.69961 0.00181 0.00000 0.00446 0.00477 2.70438 D15 0.07973 -0.00075 0.00000 -0.04458 -0.04440 0.03533 D16 -3.05261 -0.00040 0.00000 -0.03507 -0.03515 -3.08776 D17 -2.89387 0.00002 0.00000 -0.03952 -0.03893 -2.93280 D18 0.25697 0.00037 0.00000 -0.03000 -0.02967 0.22730 D19 -2.66618 -0.00337 0.00000 -0.12445 -0.12483 -2.79101 D20 -0.71077 0.00032 0.00000 -0.03216 -0.03153 -0.74231 D21 0.73952 -0.00177 0.00000 -0.06041 -0.06015 0.67937 D22 0.30082 -0.00373 0.00000 -0.12691 -0.12761 0.17320 D23 2.25622 -0.00005 0.00000 -0.03463 -0.03431 2.22191 D24 -2.57667 -0.00214 0.00000 -0.06287 -0.06293 -2.63960 D25 -0.00287 0.00062 0.00000 0.01721 0.01705 0.01418 D26 3.13774 0.00060 0.00000 0.01967 0.01950 -3.12595 D27 3.12907 0.00027 0.00000 0.00728 0.00741 3.13647 D28 -0.01351 0.00025 0.00000 0.00974 0.00985 -0.00366 D29 -0.05067 0.00015 0.00000 0.02051 0.02032 -0.03036 D30 3.09912 -0.00017 0.00000 0.00966 0.00973 3.10885 D31 3.09187 0.00016 0.00000 0.01814 0.01797 3.10984 D32 -0.04152 -0.00015 0.00000 0.00729 0.00738 -0.03414 D33 0.02223 -0.00097 0.00000 -0.02788 -0.02766 -0.00544 D34 -3.09684 -0.00088 0.00000 -0.03391 -0.03341 -3.13025 D35 -3.12790 -0.00064 0.00000 -0.01659 -0.01665 3.13864 D36 0.03623 -0.00055 0.00000 -0.02262 -0.02240 0.01382 D37 -0.96333 0.00211 0.00000 0.06095 0.06013 -0.90320 D38 -2.89560 0.00110 0.00000 0.09284 0.09260 -2.80300 D39 0.79764 0.00279 0.00000 0.10504 0.10536 0.90300 D40 3.10238 0.00164 0.00000 0.07079 0.07024 -3.11057 D41 1.17011 0.00063 0.00000 0.10268 0.10271 1.27282 D42 -1.41984 0.00232 0.00000 0.11488 0.11546 -1.30437 D43 1.20133 0.00058 0.00000 0.03639 0.03578 1.23711 D44 -0.73094 -0.00043 0.00000 0.06828 0.06825 -0.66269 D45 2.96230 0.00126 0.00000 0.08048 0.08100 3.04330 D46 0.87954 0.00021 0.00000 -0.00631 -0.00657 0.87298 D47 2.65942 -0.00041 0.00000 -0.02030 -0.02095 2.63847 D48 -0.99830 -0.00216 0.00000 -0.05110 -0.05220 -1.05050 D49 2.98465 0.00259 0.00000 0.06025 0.06138 3.04603 D50 -1.51866 0.00197 0.00000 0.04625 0.04699 -1.47166 D51 1.10681 0.00022 0.00000 0.01545 0.01574 1.12255 D52 -1.32826 0.00105 0.00000 0.03600 0.03610 -1.29216 D53 0.45162 0.00042 0.00000 0.02200 0.02172 0.47334 D54 3.07708 -0.00132 0.00000 -0.00880 -0.00953 3.06755 Item Value Threshold Converged? Maximum Force 0.020066 0.000450 NO RMS Force 0.003168 0.000300 NO Maximum Displacement 0.224640 0.001800 NO RMS Displacement 0.060403 0.001200 NO Predicted change in Energy=-4.135881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913606 0.769134 -0.382571 2 6 0 0.905598 -0.688771 -0.488904 3 6 0 2.102449 -1.407588 -0.069235 4 6 0 3.173468 -0.756191 0.441894 5 6 0 3.154554 0.682957 0.604000 6 6 0 2.078571 1.406842 0.214710 7 6 0 -0.236107 1.472251 -0.665304 8 6 0 -0.266140 -1.353816 -0.777965 9 1 0 2.104434 -2.489316 -0.201204 10 1 0 4.075239 -1.288326 0.743310 11 1 0 4.030000 1.154935 1.048926 12 1 0 2.052453 2.491197 0.320029 13 1 0 -0.357617 2.519376 -0.420565 14 1 0 -0.381388 -2.407221 -0.550921 15 16 0 -1.488749 0.050953 0.727782 16 8 0 -2.849813 0.204469 0.336384 17 8 0 -0.947802 -0.100168 2.036993 18 1 0 -0.938645 1.159979 -1.434525 19 1 0 -1.006669 -0.994444 -1.483492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461800 0.000000 3 C 2.499929 1.457832 0.000000 4 C 2.848391 2.452380 1.353754 0.000000 5 C 2.450020 2.851996 2.435271 1.448372 0.000000 6 C 1.456214 2.502506 2.828818 2.434980 1.353993 7 C 1.377008 2.450433 3.757341 4.221024 3.705496 8 C 2.460702 1.377973 2.472935 3.698123 4.214193 9 H 3.473969 2.182187 1.089751 2.135447 3.437212 10 H 3.936581 3.453178 2.136902 1.089591 2.180142 11 H 3.451078 3.940313 3.395918 2.180490 1.089554 12 H 2.180853 3.475895 3.918488 3.437595 2.136586 13 H 2.163516 3.448564 4.647193 4.893030 4.093595 14 H 3.434324 2.147847 2.720429 4.043338 4.835900 15 S 2.742258 2.785752 3.957181 4.740198 4.687752 16 O 3.872863 3.947415 5.223806 6.100321 6.029345 17 O 3.174086 3.187743 3.930595 4.467614 4.415437 18 H 2.165688 2.777285 4.207692 4.909392 4.597545 19 H 2.830140 2.177017 3.440556 4.608407 4.948442 6 7 8 9 10 6 C 0.000000 7 C 2.477183 0.000000 8 C 3.755570 2.828471 0.000000 9 H 3.918380 4.624666 2.691029 0.000000 10 H 3.395590 5.309678 4.600667 2.493703 0.000000 11 H 2.137160 4.608573 5.299829 4.307110 2.462716 12 H 1.089771 2.691958 4.622292 5.007984 4.307624 13 H 2.752511 1.082190 3.890722 5.585411 5.958474 14 H 4.602680 3.883875 1.083740 2.511643 4.773728 15 S 3.850642 2.351571 2.394874 4.497438 5.722924 16 O 5.074394 3.072802 3.216425 5.664807 7.095799 17 O 3.840668 3.206466 3.155992 4.475903 5.321304 18 H 3.447392 1.087554 2.683747 4.909050 5.989674 19 H 4.262484 2.710679 1.084112 3.682101 5.556149 11 12 13 14 15 11 H 0.000000 12 H 2.495512 0.000000 13 H 4.824137 2.521450 0.000000 14 H 5.891418 5.538649 4.928378 0.000000 15 S 5.637242 4.319857 2.948096 2.983949 0.000000 16 O 6.981614 5.409399 3.484653 3.701534 1.424519 17 O 5.227818 4.320263 3.640044 3.512922 1.424603 18 H 5.554727 3.714467 1.792671 3.717016 2.491610 19 H 6.033325 4.976003 3.728004 1.804606 2.492988 16 17 18 19 16 O 0.000000 17 O 2.569537 0.000000 18 H 2.775190 3.693168 0.000000 19 H 2.854212 3.632769 2.156053 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627914 0.699720 -0.663612 2 6 0 0.676084 -0.760792 -0.625598 3 6 0 1.867443 -1.387345 -0.065805 4 6 0 2.881056 -0.647382 0.441831 5 6 0 2.803117 0.798785 0.459453 6 6 0 1.730205 1.438141 -0.063406 7 6 0 -0.524618 1.325764 -1.083005 8 6 0 -0.451665 -1.496909 -0.917356 9 1 0 1.914470 -2.475815 -0.089841 10 1 0 3.779309 -1.111480 0.847988 11 1 0 3.631961 1.346108 0.907319 12 1 0 1.660716 2.525686 -0.067551 13 1 0 -0.696869 2.385936 -0.950714 14 1 0 -0.545387 -2.527227 -0.594630 15 16 0 -1.814564 -0.003273 0.365990 16 8 0 -3.152359 0.057245 -0.119704 17 8 0 -1.353281 -0.005545 1.713843 18 1 0 -1.165763 0.912867 -1.858390 19 1 0 -1.157509 -1.237208 -1.698150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116347 0.7036004 0.6559710 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 337.8831452240 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999360 -0.035376 0.003265 0.004100 Ang= -4.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.481982217826E-02 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0001 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 -0.002417714 0.000992621 -0.003379212 2 6 -0.002117321 -0.001400936 0.000215353 3 6 -0.001846360 -0.000419665 0.000778215 4 6 0.001195617 0.000601331 0.000372829 5 6 0.000941336 -0.000566475 0.000457745 6 6 -0.001280611 0.000517744 -0.000513380 7 6 0.002537857 -0.002590704 -0.000730810 8 6 0.002614354 0.003562839 0.001316577 9 1 -0.000269318 -0.000114124 0.000360877 10 1 0.000045867 -0.000004416 0.000041112 11 1 0.000181777 0.000033713 -0.000274172 12 1 -0.000068765 0.000046943 0.000157920 13 1 0.000996207 -0.000405794 0.001721426 14 1 0.000615187 -0.000073251 -0.001695137 15 16 0.001500807 -0.000773858 0.000323564 16 8 -0.000101285 -0.000777039 -0.000426074 17 8 -0.001038312 0.000850892 0.000451936 18 1 -0.000836513 0.000721567 0.000258323 19 1 -0.000652810 -0.000201389 0.000562910 ------------------------------------------------------------------- Cartesian Forces: Max 0.003562839 RMS 0.001220918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003709698 RMS 0.000676656 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 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 --- -0.04755 0.00271 0.00631 0.01034 0.01165 Eigenvalues --- 0.01247 0.01394 0.01666 0.01973 0.02220 Eigenvalues --- 0.02484 0.02723 0.02730 0.02840 0.03018 Eigenvalues --- 0.03277 0.03845 0.04059 0.04207 0.05432 Eigenvalues --- 0.06112 0.06448 0.06938 0.08122 0.09575 Eigenvalues --- 0.10755 0.10929 0.10968 0.11507 0.13359 Eigenvalues --- 0.14655 0.15363 0.15550 0.24032 0.24111 Eigenvalues --- 0.24831 0.25698 0.26319 0.26429 0.27611 Eigenvalues --- 0.28101 0.28720 0.37834 0.39554 0.44723 Eigenvalues --- 0.47955 0.49660 0.51551 0.53712 0.54885 Eigenvalues --- 0.71822 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D14 D21 1 -0.65713 -0.49071 -0.24377 -0.24068 0.17747 D24 A31 A24 D20 D42 1 0.16973 0.16562 0.13926 0.10810 0.10424 RFO step: Lambda0=3.357911377D-06 Lambda=-2.51180948D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09076295 RMS(Int)= 0.00324776 Iteration 2 RMS(Cart)= 0.00439465 RMS(Int)= 0.00061211 Iteration 3 RMS(Cart)= 0.00000915 RMS(Int)= 0.00061206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76240 -0.00104 0.00000 -0.00372 -0.00442 2.75799 R2 2.75184 -0.00020 0.00000 -0.00088 -0.00101 2.75083 R3 2.60217 -0.00371 0.00000 -0.02366 -0.02397 2.57820 R4 2.75490 -0.00031 0.00000 -0.00721 -0.00751 2.74739 R5 2.60399 -0.00350 0.00000 -0.02254 -0.02248 2.58152 R6 2.55823 0.00139 0.00000 0.01191 0.01206 2.57028 R7 2.05933 0.00007 0.00000 0.00038 0.00038 2.05971 R8 2.73703 -0.00003 0.00000 -0.00499 -0.00454 2.73249 R9 2.05903 0.00005 0.00000 -0.00036 -0.00036 2.05867 R10 2.55868 0.00124 0.00000 0.01071 0.01102 2.56970 R11 2.05896 0.00005 0.00000 -0.00023 -0.00023 2.05873 R12 2.05937 0.00006 0.00000 0.00035 0.00035 2.05972 R13 2.04504 -0.00012 0.00000 0.00530 0.00530 2.05034 R14 4.44383 0.00003 0.00000 0.08727 0.08714 4.53096 R15 2.05518 0.00015 0.00000 -0.00139 -0.00139 2.05379 R16 2.04797 -0.00035 0.00000 0.00506 0.00506 2.05303 R17 4.52566 -0.00081 0.00000 -0.09311 -0.09268 4.43298 R18 2.04868 0.00001 0.00000 0.00373 0.00373 2.05240 R19 2.69195 0.00013 0.00000 0.00398 0.00398 2.69594 R20 2.69211 -0.00007 0.00000 -0.00185 -0.00185 2.69026 A1 2.06119 0.00023 0.00000 -0.00334 -0.00407 2.05712 A2 2.08259 0.00004 0.00000 0.00177 -0.00043 2.08216 A3 2.12769 -0.00031 0.00000 -0.00535 -0.00345 2.12424 A4 2.05592 0.00035 0.00000 0.00827 0.00768 2.06360 A5 2.09585 -0.00019 0.00000 -0.01484 -0.01614 2.07971 A6 2.11826 -0.00014 0.00000 0.00523 0.00707 2.12533 A7 2.11876 -0.00003 0.00000 0.00002 -0.00112 2.11764 A8 2.04438 -0.00009 0.00000 0.00185 0.00242 2.04680 A9 2.11989 0.00012 0.00000 -0.00187 -0.00130 2.11860 A10 2.10603 -0.00030 0.00000 -0.00252 -0.00292 2.10310 A11 2.12260 0.00018 0.00000 -0.00218 -0.00199 2.12061 A12 2.05456 0.00012 0.00000 0.00471 0.00490 2.05946 A13 2.10531 -0.00024 0.00000 -0.00088 -0.00110 2.10421 A14 2.05515 0.00010 0.00000 0.00337 0.00348 2.05863 A15 2.12272 0.00015 0.00000 -0.00251 -0.00241 2.12031 A16 2.11710 0.00001 0.00000 0.00327 0.00245 2.11956 A17 2.04453 -0.00001 0.00000 0.00216 0.00258 2.04711 A18 2.12144 0.00000 0.00000 -0.00541 -0.00500 2.11643 A19 2.14288 -0.00051 0.00000 -0.04309 -0.04252 2.10036 A20 1.58530 0.00049 0.00000 0.01497 0.01406 1.59936 A21 2.13882 0.00040 0.00000 0.05075 0.04991 2.18873 A22 1.97255 -0.00061 0.00000 -0.00679 -0.00633 1.96622 A23 1.94470 0.00024 0.00000 0.00756 0.00702 1.95172 A24 1.47200 -0.00018 0.00000 -0.03810 -0.03761 1.43439 A25 2.11250 -0.00034 0.00000 -0.00909 -0.00862 2.10388 A26 1.58992 0.00048 0.00000 0.01395 0.01222 1.60214 A27 2.16202 0.00042 0.00000 0.03937 0.03793 2.19995 A28 1.96508 0.00022 0.00000 -0.00226 -0.00213 1.96295 A29 1.96699 -0.00028 0.00000 -0.04787 -0.04829 1.91871 A30 1.43641 0.00005 0.00000 0.05491 0.05477 1.49118 A31 1.27669 -0.00126 0.00000 -0.01678 -0.01753 1.25916 A32 1.85569 0.00033 0.00000 0.01004 0.00880 1.86448 A33 1.98916 0.00047 0.00000 0.01915 0.01848 2.00764 A34 1.95868 -0.00012 0.00000 -0.11421 -0.11275 1.84593 A35 1.89836 0.00087 0.00000 0.11270 0.11219 2.01055 A36 2.24816 -0.00056 0.00000 -0.01489 -0.01397 2.23419 D1 -0.06811 0.00026 0.00000 0.08846 0.08830 0.02020 D2 2.90234 0.00036 0.00000 0.08044 0.08034 2.98268 D3 -3.04902 0.00058 0.00000 0.13611 0.13566 -2.91336 D4 -0.07857 0.00068 0.00000 0.12810 0.12769 0.04912 D5 0.05461 0.00004 0.00000 -0.03412 -0.03384 0.02077 D6 -3.10305 0.00006 0.00000 -0.03223 -0.03210 -3.13515 D7 3.03114 -0.00026 0.00000 -0.08238 -0.08211 2.94903 D8 -0.12653 -0.00024 0.00000 -0.08049 -0.08037 -0.20689 D9 2.92374 -0.00061 0.00000 -0.10685 -0.10697 2.81676 D10 0.85857 -0.00003 0.00000 -0.09381 -0.09425 0.76432 D11 -0.60425 -0.00012 0.00000 -0.05538 -0.05510 -0.65935 D12 -0.05082 -0.00033 0.00000 -0.05754 -0.05769 -0.10851 D13 -2.11599 0.00025 0.00000 -0.04450 -0.04497 -2.16095 D14 2.70438 0.00016 0.00000 -0.00607 -0.00582 2.69856 D15 0.03533 -0.00037 0.00000 -0.07975 -0.07979 -0.04446 D16 -3.08776 -0.00028 0.00000 -0.07970 -0.07991 3.11552 D17 -2.93280 -0.00046 0.00000 -0.06955 -0.06921 -3.00201 D18 0.22730 -0.00038 0.00000 -0.06951 -0.06933 0.15797 D19 -2.79101 -0.00147 0.00000 -0.10942 -0.10930 -2.90031 D20 -0.74231 -0.00099 0.00000 -0.10560 -0.10643 -0.84874 D21 0.67937 -0.00064 0.00000 -0.03309 -0.03298 0.64639 D22 0.17320 -0.00132 0.00000 -0.11752 -0.11761 0.05559 D23 2.22191 -0.00084 0.00000 -0.11370 -0.11474 2.10716 D24 -2.63960 -0.00049 0.00000 -0.04119 -0.04129 -2.68090 D25 0.01418 0.00016 0.00000 0.01379 0.01360 0.02778 D26 -3.12595 0.00016 0.00000 0.00746 0.00728 -3.11868 D27 3.13647 0.00008 0.00000 0.01378 0.01376 -3.13295 D28 -0.00366 0.00007 0.00000 0.00746 0.00744 0.00378 D29 -0.03036 0.00017 0.00000 0.04525 0.04506 0.01470 D30 3.10885 0.00010 0.00000 0.03855 0.03851 -3.13583 D31 3.10984 0.00017 0.00000 0.05133 0.05115 -3.12220 D32 -0.03414 0.00011 0.00000 0.04463 0.04460 0.01046 D33 -0.00544 -0.00025 0.00000 -0.03361 -0.03356 -0.03899 D34 -3.13025 -0.00027 0.00000 -0.03566 -0.03544 3.11749 D35 3.13864 -0.00018 0.00000 -0.02666 -0.02678 3.11186 D36 0.01382 -0.00020 0.00000 -0.02871 -0.02867 -0.01484 D37 -0.90320 0.00006 0.00000 0.01707 0.01799 -0.88521 D38 -2.80300 0.00052 0.00000 0.14437 0.14485 -2.65815 D39 0.90300 0.00045 0.00000 0.13217 0.13291 1.03591 D40 -3.11057 0.00057 0.00000 0.06021 0.06073 -3.04984 D41 1.27282 0.00103 0.00000 0.18751 0.18759 1.46040 D42 -1.30437 0.00097 0.00000 0.17531 0.17565 -1.12872 D43 1.23711 0.00042 0.00000 0.06826 0.06857 1.30567 D44 -0.66269 0.00088 0.00000 0.19556 0.19542 -0.46727 D45 3.04330 0.00081 0.00000 0.18336 0.18349 -3.05640 D46 0.87298 0.00017 0.00000 0.02896 0.02857 0.90155 D47 2.63847 0.00011 0.00000 0.06012 0.06090 2.69937 D48 -1.05050 0.00016 0.00000 0.03487 0.03467 -1.01582 D49 3.04603 0.00010 0.00000 0.02525 0.02453 3.07056 D50 -1.47166 0.00004 0.00000 0.05641 0.05686 -1.41480 D51 1.12255 0.00009 0.00000 0.03116 0.03064 1.15319 D52 -1.29216 -0.00018 0.00000 -0.00501 -0.00582 -1.29798 D53 0.47334 -0.00024 0.00000 0.02614 0.02651 0.49985 D54 3.06755 -0.00019 0.00000 0.00090 0.00028 3.06784 Item Value Threshold Converged? Maximum Force 0.003710 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.407192 0.001800 NO RMS Displacement 0.091441 0.001200 NO Predicted change in Energy=-1.801861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928395 0.791392 -0.416745 2 6 0 0.903229 -0.666017 -0.489971 3 6 0 2.054475 -1.399804 0.009917 4 6 0 3.152382 -0.753820 0.486645 5 6 0 3.188415 0.690715 0.540020 6 6 0 2.119360 1.424634 0.130615 7 6 0 -0.225140 1.490250 -0.622499 8 6 0 -0.263148 -1.295809 -0.820269 9 1 0 2.008625 -2.488082 -0.029405 10 1 0 4.024894 -1.300650 0.842298 11 1 0 4.090695 1.165145 0.924293 12 1 0 2.125665 2.513131 0.186667 13 1 0 -0.310378 2.518426 -0.286649 14 1 0 -0.375564 -2.365490 -0.667143 15 16 0 -1.473402 -0.034161 0.743846 16 8 0 -2.817564 -0.011008 0.266396 17 8 0 -1.022958 -0.143913 2.089864 18 1 0 -0.993844 1.237082 -1.347877 19 1 0 -0.996694 -0.945769 -1.540660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459464 0.000000 3 C 2.500287 1.453857 0.000000 4 C 2.854805 2.453605 1.360134 0.000000 5 C 2.456263 2.850206 2.436616 1.445969 0.000000 6 C 1.455678 2.496983 2.827761 2.437120 1.359827 7 C 1.364324 2.437266 3.734837 4.204010 3.693652 8 C 2.437009 1.366079 2.464022 3.696975 4.208319 9 H 3.474460 2.180354 1.089952 2.140596 3.438153 10 H 3.943366 3.452896 2.141318 1.089399 2.180964 11 H 3.455172 3.938684 3.400182 2.180457 1.089431 12 H 2.182189 3.472631 3.917572 3.437601 2.139041 13 H 2.129350 3.413922 4.586176 4.826623 4.033046 14 H 3.424750 2.134224 2.701120 4.046617 4.847636 15 S 2.792335 2.751349 3.853511 4.688490 4.722237 16 O 3.891367 3.852977 5.072603 6.020011 6.053021 17 O 3.311444 3.261646 3.920974 4.513952 4.564458 18 H 2.181891 2.820757 4.253119 4.951803 4.621034 19 H 2.826107 2.189045 3.452546 4.621866 4.952015 6 7 8 9 10 6 C 0.000000 7 C 2.463365 0.000000 8 C 3.739163 2.793328 0.000000 9 H 3.917552 4.600933 2.684760 0.000000 10 H 3.400695 5.291270 4.599072 2.497038 0.000000 11 H 2.140892 4.596160 5.296767 4.311684 2.468035 12 H 1.089957 2.688367 4.607426 5.007246 4.310667 13 H 2.697057 1.084992 3.851672 5.523502 5.886803 14 H 4.607180 3.858931 1.086417 2.471051 4.772455 15 S 3.925822 2.397683 2.345831 4.329452 5.643133 16 O 5.143222 3.124832 3.058855 5.432816 6.986707 17 O 4.021587 3.265565 3.220722 4.379147 5.326845 18 H 3.451544 1.086817 2.688461 4.962865 6.035286 19 H 4.256967 2.715235 1.086085 3.700617 5.569630 11 12 13 14 15 11 H 0.000000 12 H 2.494494 0.000000 13 H 4.761007 2.481604 0.000000 14 H 5.911473 5.548521 4.899150 0.000000 15 S 5.694741 4.444370 2.988352 2.937896 0.000000 16 O 7.038480 5.550959 3.604148 3.518302 1.426627 17 O 5.405704 4.538267 3.639180 3.599391 1.423626 18 H 5.569602 3.703304 1.798659 3.718090 2.494261 19 H 6.034358 4.969585 3.747562 1.778889 2.505443 16 17 18 19 16 O 0.000000 17 O 2.561896 0.000000 18 H 2.736706 3.704869 0.000000 19 H 2.730347 3.718114 2.191349 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679089 0.776057 -0.627523 2 6 0 0.643548 -0.681666 -0.689282 3 6 0 1.751278 -1.421970 -0.107404 4 6 0 2.821811 -0.782328 0.435535 5 6 0 2.869378 0.662225 0.478327 6 6 0 1.837643 1.402716 -0.007806 7 6 0 -0.450831 1.484275 -0.915772 8 6 0 -0.504857 -1.303039 -1.090821 9 1 0 1.696722 -2.510068 -0.139999 10 1 0 3.662982 -1.334320 0.853298 11 1 0 3.749067 1.131377 0.917532 12 1 0 1.851635 2.491584 0.038848 13 1 0 -0.547395 2.516414 -0.595502 14 1 0 -0.638418 -2.370041 -0.935995 15 16 0 -1.803033 -0.014567 0.378024 16 8 0 -3.112192 0.017290 -0.187974 17 8 0 -1.444176 -0.115863 1.751950 18 1 0 -1.172265 1.231777 -1.688397 19 1 0 -1.185213 -0.952686 -1.861502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9931815 0.7014951 0.6581303 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 337.7747316710 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998844 -0.045838 0.003446 0.014023 Ang= -5.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469486363045E-02 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 1.0001 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 0.005367777 -0.004534972 0.003915475 2 6 0.004648346 0.003880374 -0.001412138 3 6 0.006562030 0.001521881 0.002247945 4 6 -0.004547628 -0.003431355 -0.002347329 5 6 -0.004450392 0.003688885 -0.001384579 6 6 0.006004558 -0.001814520 0.002135856 7 6 -0.007240796 0.008293789 -0.000754814 8 6 -0.005816420 -0.011155217 -0.002588698 9 1 0.000230072 0.000180134 0.000056425 10 1 -0.000126813 0.000096234 -0.000018730 11 1 -0.000162565 -0.000070473 0.000075862 12 1 0.000144877 -0.000171977 -0.000340095 13 1 -0.000745880 0.000971379 -0.001349952 14 1 -0.000495903 -0.000372742 0.000887540 15 16 -0.002272843 0.000731610 -0.000795622 16 8 0.000267977 0.000146163 -0.000141758 17 8 0.001165981 -0.000143527 -0.000067936 18 1 0.000824007 -0.000568762 0.000906532 19 1 0.000643617 0.002753095 0.000976016 ------------------------------------------------------------------- Cartesian Forces: Max 0.011155217 RMS 0.003193126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009744535 RMS 0.001685789 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 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 --- -0.04756 0.00480 0.00644 0.00947 0.01163 Eigenvalues --- 0.01239 0.01419 0.01617 0.02077 0.02281 Eigenvalues --- 0.02671 0.02716 0.02729 0.02836 0.03016 Eigenvalues --- 0.03294 0.03534 0.04121 0.04525 0.05405 Eigenvalues --- 0.06002 0.06445 0.06949 0.08123 0.09741 Eigenvalues --- 0.10756 0.10925 0.10969 0.11423 0.13428 Eigenvalues --- 0.14593 0.15352 0.15523 0.24046 0.24127 Eigenvalues --- 0.24925 0.25731 0.26323 0.26421 0.27623 Eigenvalues --- 0.28102 0.28870 0.38004 0.39793 0.44724 Eigenvalues --- 0.47955 0.50981 0.51568 0.53767 0.55166 Eigenvalues --- 0.72168 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D14 D21 1 0.65876 0.49067 0.24158 0.24042 -0.17487 D24 A31 A24 D20 D42 1 -0.16753 -0.16730 -0.13299 -0.10865 -0.10492 RFO step: Lambda0=2.992992416D-07 Lambda=-1.37201953D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02323998 RMS(Int)= 0.00029400 Iteration 2 RMS(Cart)= 0.00039050 RMS(Int)= 0.00011508 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75799 0.00273 0.00000 0.00059 0.00051 2.75850 R2 2.75083 0.00155 0.00000 0.00283 0.00284 2.75368 R3 2.57820 0.00974 0.00000 0.02141 0.02139 2.59959 R4 2.74739 0.00204 0.00000 0.00560 0.00559 2.75298 R5 2.58152 0.00855 0.00000 0.01686 0.01680 2.59831 R6 2.57028 -0.00555 0.00000 -0.00970 -0.00971 2.56057 R7 2.05971 -0.00019 0.00000 -0.00001 -0.00001 2.05970 R8 2.73249 0.00110 0.00000 0.00308 0.00308 2.73556 R9 2.05867 -0.00016 0.00000 0.00029 0.00029 2.05896 R10 2.56970 -0.00548 0.00000 -0.00962 -0.00960 2.56010 R11 2.05873 -0.00014 0.00000 0.00021 0.00021 2.05893 R12 2.05972 -0.00019 0.00000 -0.00006 -0.00006 2.05966 R13 2.05034 0.00056 0.00000 -0.00218 -0.00218 2.04816 R14 4.53096 0.00091 0.00000 -0.02680 -0.02682 4.50414 R15 2.05379 -0.00106 0.00000 -0.00177 -0.00177 2.05202 R16 2.05303 0.00054 0.00000 -0.00477 -0.00477 2.04826 R17 4.43298 0.00174 0.00000 0.04159 0.04170 4.47468 R18 2.05240 -0.00019 0.00000 -0.00237 -0.00237 2.05003 R19 2.69594 -0.00020 0.00000 -0.00165 -0.00165 2.69429 R20 2.69026 0.00032 0.00000 0.00070 0.00070 2.69097 A1 2.05712 -0.00068 0.00000 0.00216 0.00209 2.05921 A2 2.08216 0.00063 0.00000 0.00842 0.00825 2.09042 A3 2.12424 0.00013 0.00000 -0.00639 -0.00637 2.11787 A4 2.06360 -0.00128 0.00000 -0.00512 -0.00507 2.05853 A5 2.07971 0.00069 0.00000 0.01526 0.01513 2.09484 A6 2.12533 0.00051 0.00000 -0.00959 -0.00951 2.11582 A7 2.11764 0.00009 0.00000 0.00208 0.00203 2.11967 A8 2.04680 0.00019 0.00000 -0.00269 -0.00266 2.04414 A9 2.11860 -0.00027 0.00000 0.00063 0.00066 2.11925 A10 2.10310 0.00101 0.00000 0.00156 0.00152 2.10463 A11 2.12061 -0.00048 0.00000 0.00196 0.00198 2.12259 A12 2.05946 -0.00053 0.00000 -0.00352 -0.00350 2.05596 A13 2.10421 0.00088 0.00000 0.00025 0.00023 2.10444 A14 2.05863 -0.00044 0.00000 -0.00266 -0.00266 2.05597 A15 2.12031 -0.00043 0.00000 0.00245 0.00246 2.12277 A16 2.11956 -0.00001 0.00000 -0.00016 -0.00018 2.11938 A17 2.04711 0.00001 0.00000 -0.00266 -0.00266 2.04445 A18 2.11643 0.00000 0.00000 0.00281 0.00281 2.11925 A19 2.10036 0.00112 0.00000 0.01794 0.01784 2.11820 A20 1.59936 -0.00160 0.00000 -0.00214 -0.00219 1.59717 A21 2.18873 -0.00087 0.00000 -0.02530 -0.02533 2.16340 A22 1.96622 0.00164 0.00000 0.00883 0.00886 1.97507 A23 1.95172 -0.00020 0.00000 0.00191 0.00186 1.95358 A24 1.43439 -0.00032 0.00000 0.00362 0.00355 1.43794 A25 2.10388 0.00102 0.00000 0.01044 0.01048 2.11436 A26 1.60214 -0.00127 0.00000 -0.00591 -0.00632 1.59582 A27 2.19995 -0.00155 0.00000 -0.03447 -0.03486 2.16509 A28 1.96295 0.00099 0.00000 0.00418 0.00417 1.96712 A29 1.91871 0.00105 0.00000 0.03511 0.03510 1.95381 A30 1.49118 -0.00139 0.00000 -0.03632 -0.03678 1.45440 A31 1.25916 0.00361 0.00000 0.01747 0.01736 1.27652 A32 1.86448 -0.00062 0.00000 0.01318 0.01289 1.87737 A33 2.00764 -0.00128 0.00000 -0.02858 -0.02858 1.97907 A34 1.84593 -0.00047 0.00000 0.02245 0.02231 1.86824 A35 2.01055 -0.00150 0.00000 -0.03012 -0.03011 1.98044 A36 2.23419 0.00122 0.00000 0.00987 0.01002 2.24421 D1 0.02020 0.00008 0.00000 -0.01228 -0.01231 0.00789 D2 2.98268 -0.00033 0.00000 -0.00991 -0.00996 2.97272 D3 -2.91336 -0.00033 0.00000 -0.03339 -0.03354 -2.94690 D4 0.04912 -0.00074 0.00000 -0.03102 -0.03118 0.01794 D5 0.02077 -0.00020 0.00000 -0.00209 -0.00202 0.01875 D6 -3.13515 -0.00031 0.00000 -0.00338 -0.00334 -3.13848 D7 2.94903 0.00028 0.00000 0.02146 0.02142 2.97045 D8 -0.20689 0.00017 0.00000 0.02016 0.02011 -0.18679 D9 2.81676 0.00035 0.00000 0.02891 0.02888 2.84565 D10 0.76432 -0.00092 0.00000 0.01363 0.01339 0.77772 D11 -0.65935 0.00055 0.00000 0.00877 0.00874 -0.65061 D12 -0.10851 0.00002 0.00000 0.00582 0.00580 -0.10271 D13 -2.16095 -0.00125 0.00000 -0.00946 -0.00969 -2.17064 D14 2.69856 0.00021 0.00000 -0.01433 -0.01434 2.68422 D15 -0.04446 -0.00001 0.00000 0.01566 0.01565 -0.02880 D16 3.11552 -0.00007 0.00000 0.01422 0.01419 3.12971 D17 -3.00201 0.00040 0.00000 0.01053 0.01060 -2.99140 D18 0.15797 0.00034 0.00000 0.00909 0.00914 0.16711 D19 -2.90031 0.00145 0.00000 0.03773 0.03774 -2.86257 D20 -0.84874 0.00214 0.00000 0.04234 0.04207 -0.80666 D21 0.64639 -0.00047 0.00000 -0.00608 -0.00586 0.64052 D22 0.05559 0.00083 0.00000 0.04079 0.04076 0.09635 D23 2.10716 0.00152 0.00000 0.04540 0.04509 2.15226 D24 -2.68090 -0.00109 0.00000 -0.00302 -0.00284 -2.68374 D25 0.02778 0.00008 0.00000 -0.00442 -0.00443 0.02335 D26 -3.11868 -0.00003 0.00000 -0.00478 -0.00481 -3.12348 D27 -3.13295 0.00014 0.00000 -0.00296 -0.00294 -3.13589 D28 0.00378 0.00004 0.00000 -0.00332 -0.00332 0.00046 D29 0.01470 -0.00012 0.00000 -0.01043 -0.01046 0.00424 D30 -3.13583 -0.00002 0.00000 -0.00571 -0.00574 -3.14157 D31 -3.12220 -0.00002 0.00000 -0.01010 -0.01011 -3.13230 D32 0.01046 0.00008 0.00000 -0.00538 -0.00539 0.00507 D33 -0.03899 0.00019 0.00000 0.01358 0.01355 -0.02544 D34 3.11749 0.00030 0.00000 0.01497 0.01497 3.13246 D35 3.11186 0.00009 0.00000 0.00872 0.00868 3.12054 D36 -0.01484 0.00020 0.00000 0.01011 0.01010 -0.00474 D37 -0.88521 0.00063 0.00000 0.01109 0.01115 -0.87406 D38 -2.65815 0.00009 0.00000 -0.01385 -0.01394 -2.67209 D39 1.03591 0.00054 0.00000 -0.01101 -0.01097 1.02494 D40 -3.04984 -0.00032 0.00000 -0.01084 -0.01080 -3.06064 D41 1.46040 -0.00085 0.00000 -0.03577 -0.03589 1.42452 D42 -1.12872 -0.00041 0.00000 -0.03293 -0.03291 -1.16164 D43 1.30567 0.00001 0.00000 -0.01441 -0.01436 1.29132 D44 -0.46727 -0.00052 0.00000 -0.03935 -0.03945 -0.50671 D45 -3.05640 -0.00008 0.00000 -0.03651 -0.03647 -3.09287 D46 0.90155 -0.00066 0.00000 -0.02306 -0.02301 0.87854 D47 2.69937 -0.00042 0.00000 -0.01113 -0.01083 2.68854 D48 -1.01582 -0.00087 0.00000 -0.00300 -0.00288 -1.01870 D49 3.07056 0.00015 0.00000 -0.01303 -0.01315 3.05741 D50 -1.41480 0.00039 0.00000 -0.00109 -0.00097 -1.41577 D51 1.15319 -0.00006 0.00000 0.00703 0.00698 1.16017 D52 -1.29798 0.00078 0.00000 0.01038 0.01014 -1.28783 D53 0.49985 0.00102 0.00000 0.02231 0.02232 0.52217 D54 3.06784 0.00056 0.00000 0.03044 0.03027 3.09811 Item Value Threshold Converged? Maximum Force 0.009745 0.000450 NO RMS Force 0.001686 0.000300 NO Maximum Displacement 0.078149 0.001800 NO RMS Displacement 0.023151 0.001200 NO Predicted change in Energy=-7.087204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923916 0.783324 -0.398246 2 6 0 0.903510 -0.673620 -0.486111 3 6 0 2.071177 -1.402733 -0.009395 4 6 0 3.160832 -0.756170 0.470837 5 6 0 3.184005 0.689032 0.550824 6 6 0 2.114624 1.418551 0.151376 7 6 0 -0.231441 1.497111 -0.617461 8 6 0 -0.262617 -1.327213 -0.807821 9 1 0 2.036966 -2.490411 -0.070760 10 1 0 4.042068 -1.298172 0.812573 11 1 0 4.083361 1.161803 0.944200 12 1 0 2.113903 2.506712 0.213386 13 1 0 -0.324819 2.529922 -0.302358 14 1 0 -0.375797 -2.390838 -0.632550 15 16 0 -1.493724 -0.011537 0.728514 16 8 0 -2.841310 0.021847 0.264103 17 8 0 -1.017850 -0.108628 2.067128 18 1 0 -0.977112 1.230788 -1.360552 19 1 0 -0.992250 -0.953516 -1.518346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459733 0.000000 3 C 2.499251 1.456814 0.000000 4 C 2.851164 2.453175 1.354997 0.000000 5 C 2.453085 2.851791 2.434689 1.447599 0.000000 6 C 1.457183 2.500073 2.826195 2.434341 1.354745 7 C 1.375645 2.453047 3.752450 4.215351 3.699075 8 C 2.455601 1.374967 2.467748 3.698792 4.217863 9 H 3.473250 2.181276 1.089945 2.136351 3.436702 10 H 3.939743 3.453576 2.137984 1.089553 2.180313 11 H 3.453621 3.940307 3.396332 2.180310 1.089540 12 H 2.181795 3.474026 3.916020 3.436384 2.136105 13 H 2.149218 3.435875 4.614368 4.852421 4.053226 14 H 3.437943 2.146371 2.711522 4.049364 4.853675 15 S 2.783231 2.767742 3.897236 4.720781 4.733236 16 O 3.898139 3.882032 5.122183 6.055887 6.068918 17 O 3.262530 3.244976 3.940652 4.519827 4.537733 18 H 2.177192 2.815698 4.248896 4.942122 4.611047 19 H 2.818320 2.176639 3.444316 4.609110 4.941714 6 7 8 9 10 6 C 0.000000 7 C 2.470082 0.000000 8 C 3.756402 2.830903 0.000000 9 H 3.916038 4.620052 2.680368 0.000000 10 H 3.395998 5.302969 4.599656 2.494422 0.000000 11 H 2.137853 4.600949 5.305875 4.307731 2.463841 12 H 1.089927 2.685189 4.624899 5.005786 4.307434 13 H 2.718805 1.083839 3.890610 5.552963 5.913296 14 H 4.618244 3.890657 1.083895 2.479303 4.774916 15 S 3.924082 2.383490 2.367900 4.387416 5.683967 16 O 5.150221 3.124896 3.101393 5.497376 7.030232 17 O 3.976779 3.225500 3.212578 4.424404 5.347119 18 H 3.446739 1.085881 2.712818 4.959390 6.025801 19 H 4.250569 2.719558 1.084832 3.692384 5.558447 11 12 13 14 15 11 H 0.000000 12 H 2.494320 0.000000 13 H 4.780973 2.492769 0.000000 14 H 5.915360 5.558795 4.932089 0.000000 15 S 5.703256 4.429663 2.981284 2.960292 0.000000 16 O 7.050752 5.543579 3.597784 3.564238 1.425756 17 O 5.375622 4.481544 3.613406 3.592907 1.423999 18 H 5.561027 3.695895 1.798057 3.742691 2.484845 19 H 6.024993 4.961881 3.749457 1.797372 2.487404 16 17 18 19 16 O 0.000000 17 O 2.567670 0.000000 18 H 2.752504 3.680310 0.000000 19 H 2.747268 3.683764 2.190048 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667725 0.745386 -0.637211 2 6 0 0.653199 -0.714132 -0.657661 3 6 0 1.788318 -1.416409 -0.074034 4 6 0 2.845122 -0.744610 0.443526 5 6 0 2.862912 0.702818 0.456850 6 6 0 1.820967 1.409432 -0.043529 7 6 0 -0.471480 1.444461 -0.962640 8 6 0 -0.490000 -1.385765 -1.021720 9 1 0 1.758267 -2.505870 -0.086288 10 1 0 3.702939 -1.267215 0.865616 11 1 0 3.735354 1.196345 0.883903 12 1 0 1.816117 2.499296 -0.032872 13 1 0 -0.584882 2.490605 -0.702966 14 1 0 -0.613911 -2.440359 -0.804223 15 16 0 -1.816528 -0.003428 0.369833 16 8 0 -3.131865 0.003897 -0.180273 17 8 0 -1.426714 -0.036172 1.739046 18 1 0 -1.168347 1.141251 -1.738253 19 1 0 -1.173044 -1.048085 -1.793914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0026275 0.6990387 0.6528689 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 337.5254637897 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.020058 -0.000607 -0.003495 Ang= 2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.403396553406E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0001 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 -0.002940451 0.001351778 0.000654039 2 6 -0.001037054 -0.000772253 -0.000961231 3 6 0.000615573 -0.000224439 0.000306533 4 6 -0.000107097 -0.000512977 -0.000068381 5 6 0.000085741 0.000360190 -0.000005632 6 6 0.000054069 0.000234556 0.000230501 7 6 0.001731460 -0.001283805 -0.000400470 8 6 0.001453648 0.000493076 0.000453187 9 1 0.000046033 -0.000027122 0.000038003 10 1 0.000030506 -0.000000199 -0.000060002 11 1 0.000005198 -0.000000817 0.000032300 12 1 -0.000016415 0.000008961 -0.000054291 13 1 0.000316271 -0.000129015 -0.000254594 14 1 -0.000044423 -0.000061077 -0.000163660 15 16 0.000113161 0.000222881 0.000124820 16 8 0.000312416 0.000094718 -0.000080096 17 8 -0.000009296 -0.000013914 -0.000177929 18 1 -0.000119537 0.000025239 0.000408562 19 1 -0.000489803 0.000234217 -0.000021659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002940451 RMS 0.000633055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002427644 RMS 0.000310719 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 20 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 --- -0.04698 0.00502 0.00531 0.01001 0.01154 Eigenvalues --- 0.01243 0.01420 0.01712 0.01931 0.02238 Eigenvalues --- 0.02672 0.02726 0.02733 0.03002 0.03128 Eigenvalues --- 0.03294 0.03812 0.04116 0.04612 0.05454 Eigenvalues --- 0.05794 0.06278 0.06944 0.08126 0.09710 Eigenvalues --- 0.10754 0.10926 0.10969 0.11495 0.13421 Eigenvalues --- 0.14652 0.15371 0.15543 0.24054 0.24141 Eigenvalues --- 0.24922 0.25807 0.26324 0.26426 0.27627 Eigenvalues --- 0.28102 0.28805 0.38498 0.40580 0.44724 Eigenvalues --- 0.47957 0.51164 0.51609 0.53870 0.55281 Eigenvalues --- 0.72300 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D14 D21 1 -0.66895 -0.49633 -0.22527 -0.22353 0.17780 A31 D24 A24 D20 D42 1 0.16884 0.16320 0.12824 0.11064 0.10562 RFO step: Lambda0=7.661851771D-07 Lambda=-7.50641537D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01159181 RMS(Int)= 0.00004742 Iteration 2 RMS(Cart)= 0.00006779 RMS(Int)= 0.00001385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75850 0.00047 0.00000 0.00169 0.00171 2.76020 R2 2.75368 0.00025 0.00000 0.00041 0.00041 2.75409 R3 2.59959 -0.00243 0.00000 -0.00697 -0.00697 2.59262 R4 2.75298 0.00067 0.00000 0.00118 0.00117 2.75415 R5 2.59831 -0.00115 0.00000 -0.00412 -0.00410 2.59421 R6 2.56057 -0.00014 0.00000 -0.00040 -0.00040 2.56017 R7 2.05970 0.00002 0.00000 -0.00008 -0.00008 2.05962 R8 2.73556 0.00047 0.00000 0.00089 0.00089 2.73646 R9 2.05896 0.00001 0.00000 -0.00003 -0.00003 2.05892 R10 2.56010 0.00016 0.00000 0.00023 0.00023 2.56032 R11 2.05893 0.00002 0.00000 -0.00004 -0.00004 2.05889 R12 2.05966 0.00001 0.00000 -0.00005 -0.00005 2.05961 R13 2.04816 -0.00022 0.00000 -0.00011 -0.00011 2.04805 R14 4.50414 -0.00048 0.00000 -0.02685 -0.02686 4.47728 R15 2.05202 -0.00020 0.00000 -0.00035 -0.00035 2.05167 R16 2.04826 0.00004 0.00000 -0.00034 -0.00034 2.04793 R17 4.47468 -0.00007 0.00000 0.01296 0.01295 4.48763 R18 2.05003 0.00042 0.00000 0.00228 0.00228 2.05232 R19 2.69429 -0.00027 0.00000 -0.00108 -0.00108 2.69321 R20 2.69097 -0.00017 0.00000 -0.00028 -0.00028 2.69069 A1 2.05921 -0.00012 0.00000 -0.00048 -0.00048 2.05873 A2 2.09042 0.00048 0.00000 0.00259 0.00254 2.09296 A3 2.11787 -0.00032 0.00000 -0.00043 -0.00043 2.11744 A4 2.05853 0.00004 0.00000 0.00017 0.00017 2.05870 A5 2.09484 -0.00030 0.00000 -0.00380 -0.00381 2.09102 A6 2.11582 0.00026 0.00000 0.00403 0.00404 2.11986 A7 2.11967 -0.00006 0.00000 -0.00019 -0.00019 2.11947 A8 2.04414 0.00009 0.00000 0.00007 0.00008 2.04421 A9 2.11925 -0.00003 0.00000 0.00011 0.00011 2.11936 A10 2.10463 0.00002 0.00000 0.00018 0.00018 2.10481 A11 2.12259 -0.00001 0.00000 0.00016 0.00016 2.12275 A12 2.05596 -0.00001 0.00000 -0.00033 -0.00033 2.05563 A13 2.10444 0.00008 0.00000 0.00022 0.00021 2.10465 A14 2.05597 -0.00005 0.00000 -0.00026 -0.00026 2.05572 A15 2.12277 -0.00003 0.00000 0.00004 0.00004 2.12281 A16 2.11938 0.00004 0.00000 0.00016 0.00015 2.11953 A17 2.04445 -0.00005 0.00000 -0.00045 -0.00045 2.04400 A18 2.11925 0.00002 0.00000 0.00028 0.00028 2.11953 A19 2.11820 -0.00015 0.00000 -0.00042 -0.00040 2.11780 A20 1.59717 -0.00015 0.00000 -0.00303 -0.00306 1.59411 A21 2.16340 0.00018 0.00000 -0.00114 -0.00115 2.16225 A22 1.97507 0.00014 0.00000 -0.00219 -0.00221 1.97287 A23 1.95358 -0.00001 0.00000 0.00125 0.00125 1.95483 A24 1.43794 0.00004 0.00000 0.00646 0.00649 1.44443 A25 2.11436 0.00009 0.00000 0.00345 0.00345 2.11781 A26 1.59582 -0.00018 0.00000 -0.00463 -0.00463 1.59119 A27 2.16509 0.00001 0.00000 -0.00027 -0.00033 2.16476 A28 1.96712 0.00011 0.00000 0.00791 0.00790 1.97502 A29 1.95381 -0.00004 0.00000 -0.00117 -0.00114 1.95267 A30 1.45440 -0.00009 0.00000 -0.00937 -0.00936 1.44504 A31 1.27652 -0.00016 0.00000 0.00045 0.00042 1.27694 A32 1.87737 -0.00013 0.00000 0.00109 0.00109 1.87847 A33 1.97907 0.00009 0.00000 -0.00539 -0.00541 1.97365 A34 1.86824 -0.00002 0.00000 0.00909 0.00911 1.87735 A35 1.98044 0.00002 0.00000 -0.00824 -0.00826 1.97218 A36 2.24421 0.00008 0.00000 0.00231 0.00232 2.24652 D1 0.00789 0.00002 0.00000 -0.00701 -0.00700 0.00089 D2 2.97272 0.00004 0.00000 -0.00410 -0.00409 2.96863 D3 -2.94690 -0.00021 0.00000 -0.01685 -0.01686 -2.96375 D4 0.01794 -0.00019 0.00000 -0.01394 -0.01394 0.00399 D5 0.01875 -0.00003 0.00000 0.00369 0.00368 0.02243 D6 -3.13848 -0.00011 0.00000 0.00313 0.00313 -3.13535 D7 2.97045 0.00029 0.00000 0.01403 0.01401 2.98446 D8 -0.18679 0.00022 0.00000 0.01347 0.01346 -0.17332 D9 2.84565 0.00037 0.00000 0.01149 0.01150 2.85715 D10 0.77772 0.00036 0.00000 0.01647 0.01651 0.79423 D11 -0.65061 0.00042 0.00000 0.01065 0.01067 -0.63994 D12 -0.10271 0.00010 0.00000 0.00130 0.00130 -0.10141 D13 -2.17064 0.00009 0.00000 0.00628 0.00631 -2.16433 D14 2.68422 0.00015 0.00000 0.00046 0.00047 2.68469 D15 -0.02880 -0.00001 0.00000 0.00433 0.00433 -0.02447 D16 3.12971 -0.00001 0.00000 0.00484 0.00485 3.13456 D17 -2.99140 0.00003 0.00000 0.00223 0.00221 -2.98919 D18 0.16711 0.00003 0.00000 0.00274 0.00273 0.16984 D19 -2.86257 -0.00006 0.00000 0.00230 0.00229 -2.86028 D20 -0.80666 -0.00002 0.00000 0.00991 0.00990 -0.79676 D21 0.64052 -0.00025 0.00000 -0.00453 -0.00454 0.63599 D22 0.09635 -0.00006 0.00000 0.00487 0.00487 0.10123 D23 2.15226 -0.00002 0.00000 0.01248 0.01248 2.16474 D24 -2.68374 -0.00025 0.00000 -0.00196 -0.00195 -2.68569 D25 0.02335 0.00001 0.00000 0.00192 0.00192 0.02527 D26 -3.12348 0.00003 0.00000 0.00410 0.00410 -3.11938 D27 -3.13589 0.00001 0.00000 0.00138 0.00138 -3.13452 D28 0.00046 0.00003 0.00000 0.00357 0.00356 0.00402 D29 0.00424 -0.00002 0.00000 -0.00554 -0.00554 -0.00129 D30 -3.14157 0.00002 0.00000 -0.00460 -0.00460 3.13701 D31 -3.13230 -0.00005 0.00000 -0.00764 -0.00764 -3.13995 D32 0.00507 -0.00001 0.00000 -0.00671 -0.00671 -0.00164 D33 -0.02544 0.00003 0.00000 0.00257 0.00257 -0.02287 D34 3.13246 0.00011 0.00000 0.00316 0.00315 3.13562 D35 3.12054 -0.00001 0.00000 0.00160 0.00160 3.12214 D36 -0.00474 0.00007 0.00000 0.00219 0.00218 -0.00256 D37 -0.87406 -0.00013 0.00000 -0.00612 -0.00609 -0.88015 D38 -2.67209 -0.00010 0.00000 -0.01575 -0.01574 -2.68783 D39 1.02494 -0.00018 0.00000 -0.01413 -0.01411 1.01083 D40 -3.06064 0.00008 0.00000 -0.00327 -0.00325 -3.06389 D41 1.42452 0.00011 0.00000 -0.01290 -0.01290 1.41162 D42 -1.16164 0.00003 0.00000 -0.01127 -0.01127 -1.17290 D43 1.29132 0.00007 0.00000 -0.00722 -0.00721 1.28411 D44 -0.50671 0.00011 0.00000 -0.01685 -0.01685 -0.52356 D45 -3.09287 0.00003 0.00000 -0.01522 -0.01522 -3.10809 D46 0.87854 0.00006 0.00000 0.00316 0.00316 0.88170 D47 2.68854 -0.00011 0.00000 0.00228 0.00229 2.69083 D48 -1.01870 0.00002 0.00000 0.00753 0.00753 -1.01117 D49 3.05741 0.00010 0.00000 0.00716 0.00716 3.06458 D50 -1.41577 -0.00007 0.00000 0.00628 0.00629 -1.40947 D51 1.16017 0.00007 0.00000 0.01153 0.01153 1.17170 D52 -1.28783 0.00003 0.00000 0.00240 0.00237 -1.28547 D53 0.52217 -0.00015 0.00000 0.00152 0.00150 0.52367 D54 3.09811 -0.00001 0.00000 0.00677 0.00674 3.10485 Item Value Threshold Converged? Maximum Force 0.002428 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.044430 0.001800 NO RMS Displacement 0.011594 0.001200 NO Predicted change in Energy=-3.739552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917613 0.777645 -0.392522 2 6 0 0.903030 -0.680001 -0.484785 3 6 0 2.076198 -1.406079 -0.015095 4 6 0 3.162992 -0.756546 0.467010 5 6 0 3.177451 0.688548 0.558684 6 6 0 2.104833 1.415270 0.162419 7 6 0 -0.232388 1.489417 -0.623043 8 6 0 -0.261505 -1.331760 -0.806724 9 1 0 2.048129 -2.493441 -0.083971 10 1 0 4.049522 -1.295367 0.799914 11 1 0 4.073462 1.163205 0.957325 12 1 0 2.098594 2.503029 0.230424 13 1 0 -0.326202 2.524213 -0.314863 14 1 0 -0.378216 -2.395383 -0.634892 15 16 0 -1.489264 0.002381 0.726942 16 8 0 -2.839953 0.045358 0.274230 17 8 0 -0.999569 -0.090059 2.060734 18 1 0 -0.972367 1.218753 -1.369977 19 1 0 -0.994917 -0.952931 -1.512470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460636 0.000000 3 C 2.500684 1.457436 0.000000 4 C 2.852064 2.453406 1.354784 0.000000 5 C 2.453487 2.852147 2.435044 1.448071 0.000000 6 C 1.457400 2.500672 2.827072 2.435008 1.354866 7 C 1.371955 2.452482 3.752741 4.214401 3.696603 8 C 2.451830 1.372799 2.469221 3.698709 4.215732 9 H 3.474662 2.181850 1.089904 2.136189 3.437067 10 H 3.940575 3.453916 2.137873 1.089535 2.180509 11 H 3.454001 3.940651 3.396452 2.180553 1.089518 12 H 2.181680 3.474562 3.916875 3.437114 2.136359 13 H 2.145601 3.436113 4.616122 4.852750 4.050720 14 H 3.435990 2.146313 2.717907 4.054643 4.855720 15 S 2.765373 2.767128 3.904727 4.720913 4.719890 16 O 3.885886 3.887438 5.134094 6.059338 6.058363 17 O 3.232176 3.232272 3.937171 4.506781 4.506648 18 H 2.173021 2.811752 4.244902 4.937361 4.606717 19 H 2.811930 2.175507 3.446625 4.609243 4.938905 6 7 8 9 10 6 C 0.000000 7 C 2.466789 0.000000 8 C 3.752994 2.827300 0.000000 9 H 3.916880 4.621095 2.684452 0.000000 10 H 3.396435 5.302318 4.600821 2.494435 0.000000 11 H 2.137969 4.598296 5.303645 4.307823 2.463723 12 H 1.089901 2.681286 4.620752 5.006607 4.307929 13 H 2.714311 1.083780 3.887755 5.555863 5.914294 14 H 4.617609 3.887555 1.083717 2.490036 4.782631 15 S 3.902880 2.369277 2.374753 4.404526 5.689254 16 O 5.132258 3.112845 3.116619 5.519706 7.038377 17 O 3.937883 3.207175 3.210743 4.434463 5.341886 18 H 3.443256 1.085697 2.706971 4.955562 6.020680 19 H 4.245242 2.708799 1.086040 3.697825 5.559743 11 12 13 14 15 11 H 0.000000 12 H 2.494718 0.000000 13 H 4.777850 2.485442 0.000000 14 H 5.917444 5.556780 4.930269 0.000000 15 S 5.687223 4.401420 2.966093 2.972926 0.000000 16 O 7.036442 5.516459 3.579204 3.583835 1.425187 17 O 5.340770 4.435398 3.596013 3.600972 1.423850 18 H 5.556961 3.693434 1.798616 3.735686 2.478671 19 H 6.022158 4.954912 3.737910 1.797535 2.484343 16 17 18 19 16 O 0.000000 17 O 2.568453 0.000000 18 H 2.751027 3.671990 0.000000 19 H 2.755546 3.675916 2.176471 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653955 0.728609 -0.646628 2 6 0 0.655160 -0.732025 -0.644219 3 6 0 1.801597 -1.413321 -0.056310 4 6 0 2.851631 -0.722115 0.448768 5 6 0 2.850425 0.725954 0.446585 6 6 0 1.799740 1.413745 -0.062008 7 6 0 -0.484224 1.411370 -0.993970 8 6 0 -0.482463 -1.415929 -0.994454 9 1 0 1.785343 -2.503103 -0.055629 10 1 0 3.719271 -1.228544 0.870452 11 1 0 3.716472 1.235177 0.868135 12 1 0 1.781807 2.503492 -0.065708 13 1 0 -0.604219 2.462866 -0.760439 14 1 0 -0.602404 -2.467403 -0.761087 15 16 0 -1.812864 0.001253 0.369759 16 8 0 -3.132854 0.000086 -0.167628 17 8 0 -1.406939 0.000728 1.734520 18 1 0 -1.174159 1.084849 -1.766052 19 1 0 -1.172871 -1.091621 -1.767528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0065323 0.7014731 0.6547763 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 337.7545679578 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.010045 -0.000963 -0.002140 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401619836572E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0001 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 0.001714395 -0.000498071 0.000310478 2 6 0.000484362 0.000165814 -0.000261277 3 6 0.000139426 -0.000108842 0.000247546 4 6 -0.000067542 -0.000188638 -0.000097131 5 6 -0.000114911 0.000271264 -0.000151706 6 6 0.000412629 -0.000034865 0.000467441 7 6 -0.001265019 0.000739967 -0.000749889 8 6 -0.000404168 -0.000330985 -0.000487601 9 1 -0.000017288 -0.000009985 0.000004753 10 1 -0.000017494 -0.000004311 0.000058747 11 1 0.000004354 -0.000002560 -0.000000678 12 1 0.000027386 0.000010175 0.000024651 13 1 0.000050992 0.000152094 -0.000230948 14 1 0.000097319 -0.000094210 -0.000131317 15 16 -0.000167716 -0.000303632 0.000824069 16 8 -0.000087891 0.000045494 -0.000205602 17 8 -0.000173429 0.000025271 0.000199238 18 1 -0.000450845 0.000293896 -0.000054426 19 1 -0.000164562 -0.000127877 0.000233654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714395 RMS 0.000395359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001431 RMS 0.000248846 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 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 --- -0.04634 0.00282 0.00530 0.01060 0.01118 Eigenvalues --- 0.01259 0.01479 0.01793 0.01905 0.02168 Eigenvalues --- 0.02586 0.02728 0.02751 0.02989 0.03066 Eigenvalues --- 0.03295 0.04019 0.04120 0.04865 0.05459 Eigenvalues --- 0.05639 0.06186 0.06918 0.08175 0.09650 Eigenvalues --- 0.10754 0.10929 0.10969 0.11594 0.13409 Eigenvalues --- 0.14670 0.15386 0.15548 0.24073 0.24144 Eigenvalues --- 0.24925 0.25806 0.26326 0.26427 0.27643 Eigenvalues --- 0.28103 0.28893 0.38657 0.40768 0.44724 Eigenvalues --- 0.47961 0.51358 0.51694 0.53981 0.55382 Eigenvalues --- 0.72421 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.61162 -0.54225 -0.21677 0.20031 -0.18785 A31 D24 D42 D39 A30 1 0.16680 0.16473 0.12428 0.12150 0.10242 RFO step: Lambda0=7.586339821D-06 Lambda=-3.47896915D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00303283 RMS(Int)= 0.00001092 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76020 0.00021 0.00000 -0.00039 -0.00040 2.75981 R2 2.75409 0.00040 0.00000 -0.00036 -0.00036 2.75373 R3 2.59262 0.00200 0.00000 0.00465 0.00465 2.59727 R4 2.75415 0.00016 0.00000 -0.00046 -0.00046 2.75370 R5 2.59421 0.00074 0.00000 0.00340 0.00340 2.59762 R6 2.56017 -0.00006 0.00000 0.00041 0.00042 2.56059 R7 2.05962 0.00001 0.00000 -0.00004 -0.00004 2.05958 R8 2.73646 0.00021 0.00000 -0.00015 -0.00015 2.73631 R9 2.05892 0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56032 -0.00017 0.00000 0.00023 0.00022 2.56055 R11 2.05889 0.00000 0.00000 0.00002 0.00002 2.05892 R12 2.05961 0.00001 0.00000 -0.00004 -0.00004 2.05957 R13 2.04805 0.00008 0.00000 0.00033 0.00033 2.04838 R14 4.47728 0.00073 0.00000 0.00188 0.00189 4.47917 R15 2.05167 0.00027 0.00000 0.00005 0.00005 2.05172 R16 2.04793 0.00006 0.00000 0.00041 0.00041 2.04834 R17 4.48763 0.00047 0.00000 -0.01098 -0.01098 4.47665 R18 2.05232 -0.00009 0.00000 -0.00006 -0.00006 2.05226 R19 2.69321 0.00015 0.00000 0.00064 0.00064 2.69386 R20 2.69069 0.00013 0.00000 0.00013 0.00013 2.69082 A1 2.05873 -0.00003 0.00000 0.00041 0.00041 2.05913 A2 2.09296 -0.00039 0.00000 -0.00244 -0.00245 2.09051 A3 2.11744 0.00043 0.00000 0.00193 0.00193 2.11937 A4 2.05870 -0.00001 0.00000 0.00028 0.00027 2.05897 A5 2.09102 0.00012 0.00000 -0.00038 -0.00038 2.09064 A6 2.11986 -0.00011 0.00000 -0.00067 -0.00067 2.11919 A7 2.11947 -0.00002 0.00000 -0.00048 -0.00048 2.11899 A8 2.04421 0.00000 0.00000 0.00032 0.00032 2.04453 A9 2.11936 0.00002 0.00000 0.00017 0.00017 2.11954 A10 2.10481 0.00007 0.00000 0.00012 0.00012 2.10492 A11 2.12275 -0.00003 0.00000 -0.00011 -0.00011 2.12264 A12 2.05563 -0.00003 0.00000 -0.00001 -0.00001 2.05561 A13 2.10465 0.00006 0.00000 0.00020 0.00020 2.10486 A14 2.05572 -0.00003 0.00000 -0.00008 -0.00008 2.05564 A15 2.12281 -0.00002 0.00000 -0.00013 -0.00013 2.12268 A16 2.11953 -0.00005 0.00000 -0.00058 -0.00058 2.11895 A17 2.04400 0.00006 0.00000 0.00051 0.00051 2.04451 A18 2.11953 -0.00001 0.00000 0.00006 0.00006 2.11959 A19 2.11780 -0.00005 0.00000 -0.00198 -0.00198 2.11583 A20 1.59411 -0.00007 0.00000 -0.00120 -0.00120 1.59291 A21 2.16225 0.00022 0.00000 0.00456 0.00456 2.16680 A22 1.97287 0.00013 0.00000 0.00275 0.00275 1.97561 A23 1.95483 -0.00019 0.00000 -0.00358 -0.00359 1.95124 A24 1.44443 0.00006 0.00000 0.00299 0.00299 1.44742 A25 2.11781 -0.00013 0.00000 -0.00151 -0.00152 2.11629 A26 1.59119 0.00012 0.00000 0.00245 0.00246 1.59365 A27 2.16476 0.00017 0.00000 0.00133 0.00132 2.16608 A28 1.97502 0.00005 0.00000 0.00087 0.00087 1.97589 A29 1.95267 -0.00004 0.00000 -0.00170 -0.00170 1.95097 A30 1.44504 -0.00013 0.00000 0.00269 0.00268 1.44772 A31 1.27694 0.00007 0.00000 0.00075 0.00074 1.27768 A32 1.87847 -0.00020 0.00000 -0.00579 -0.00579 1.87267 A33 1.97365 0.00016 0.00000 0.00732 0.00730 1.98096 A34 1.87735 -0.00012 0.00000 -0.00581 -0.00581 1.87154 A35 1.97218 0.00013 0.00000 0.00693 0.00692 1.97909 A36 2.24652 -0.00001 0.00000 -0.00219 -0.00217 2.24435 D1 0.00089 0.00000 0.00000 -0.00071 -0.00071 0.00017 D2 2.96863 -0.00008 0.00000 -0.00565 -0.00565 2.96298 D3 -2.96375 -0.00003 0.00000 -0.00023 -0.00023 -2.96398 D4 0.00399 -0.00011 0.00000 -0.00517 -0.00517 -0.00117 D5 0.02243 0.00004 0.00000 0.00214 0.00214 0.02457 D6 -3.13535 0.00002 0.00000 0.00133 0.00133 -3.13403 D7 2.98446 -0.00001 0.00000 0.00118 0.00118 2.98564 D8 -0.17332 -0.00003 0.00000 0.00036 0.00036 -0.17296 D9 2.85715 0.00015 0.00000 0.00337 0.00337 2.86052 D10 0.79423 0.00005 0.00000 0.00155 0.00155 0.79578 D11 -0.63994 0.00004 0.00000 -0.00094 -0.00094 -0.64088 D12 -0.10141 0.00017 0.00000 0.00405 0.00405 -0.09736 D13 -2.16433 0.00007 0.00000 0.00223 0.00223 -2.16210 D14 2.68469 0.00006 0.00000 -0.00026 -0.00026 2.68443 D15 -0.02447 -0.00003 0.00000 -0.00077 -0.00077 -0.02525 D16 3.13456 -0.00003 0.00000 -0.00123 -0.00123 3.13333 D17 -2.98919 0.00002 0.00000 0.00423 0.00422 -2.98497 D18 0.16984 0.00002 0.00000 0.00377 0.00377 0.17360 D19 -2.86028 -0.00009 0.00000 -0.00039 -0.00039 -2.86067 D20 -0.79676 0.00002 0.00000 0.00186 0.00186 -0.79491 D21 0.63599 -0.00007 0.00000 0.00668 0.00668 0.64267 D22 0.10123 -0.00016 0.00000 -0.00541 -0.00541 0.09582 D23 2.16474 -0.00005 0.00000 -0.00316 -0.00316 2.16158 D24 -2.68569 -0.00014 0.00000 0.00166 0.00166 -2.68403 D25 0.02527 0.00002 0.00000 0.00092 0.00092 0.02619 D26 -3.11938 -0.00002 0.00000 -0.00042 -0.00042 -3.11980 D27 -3.13452 0.00002 0.00000 0.00140 0.00140 -3.13312 D28 0.00402 -0.00001 0.00000 0.00006 0.00006 0.00408 D29 -0.00129 0.00003 0.00000 0.00051 0.00051 -0.00078 D30 3.13701 -0.00002 0.00000 -0.00052 -0.00052 3.13648 D31 -3.13995 0.00006 0.00000 0.00180 0.00180 -3.13814 D32 -0.00164 0.00002 0.00000 0.00077 0.00077 -0.00088 D33 -0.02287 -0.00006 0.00000 -0.00206 -0.00206 -0.02493 D34 3.13562 -0.00004 0.00000 -0.00122 -0.00122 3.13440 D35 3.12214 -0.00001 0.00000 -0.00098 -0.00098 3.12116 D36 -0.00256 0.00001 0.00000 -0.00014 -0.00014 -0.00270 D37 -0.88015 -0.00011 0.00000 -0.00214 -0.00215 -0.88230 D38 -2.68783 -0.00004 0.00000 0.00256 0.00255 -2.68527 D39 1.01083 0.00003 0.00000 0.00446 0.00447 1.01530 D40 -3.06389 -0.00006 0.00000 -0.00016 -0.00016 -3.06405 D41 1.41162 0.00000 0.00000 0.00454 0.00454 1.41616 D42 -1.17290 0.00007 0.00000 0.00644 0.00645 -1.16645 D43 1.28411 0.00012 0.00000 0.00245 0.00244 1.28655 D44 -0.52356 0.00018 0.00000 0.00715 0.00714 -0.51642 D45 -3.10809 0.00025 0.00000 0.00905 0.00906 -3.09903 D46 0.88170 0.00018 0.00000 0.00011 0.00012 0.88182 D47 2.69083 0.00001 0.00000 -0.00456 -0.00455 2.68628 D48 -1.01117 0.00000 0.00000 -0.00697 -0.00698 -1.01816 D49 3.06458 0.00012 0.00000 -0.00001 0.00000 3.06458 D50 -1.40947 -0.00005 0.00000 -0.00468 -0.00467 -1.41414 D51 1.17170 -0.00006 0.00000 -0.00709 -0.00710 1.16461 D52 -1.28547 0.00002 0.00000 -0.00073 -0.00073 -1.28619 D53 0.52367 -0.00015 0.00000 -0.00540 -0.00539 0.51827 D54 3.10485 -0.00016 0.00000 -0.00781 -0.00782 3.09702 Item Value Threshold Converged? Maximum Force 0.002001 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.013118 0.001800 NO RMS Displacement 0.003032 0.001200 NO Predicted change in Energy=-1.361696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919486 0.778752 -0.392926 2 6 0 0.904229 -0.678624 -0.486031 3 6 0 2.076475 -1.405777 -0.016451 4 6 0 3.163784 -0.756675 0.465692 5 6 0 3.178750 0.688273 0.558316 6 6 0 2.106017 1.415870 0.163567 7 6 0 -0.233727 1.489646 -0.624758 8 6 0 -0.263645 -1.330364 -0.803568 9 1 0 2.047474 -2.493122 -0.084861 10 1 0 4.049809 -1.296062 0.799020 11 1 0 4.074935 1.162274 0.957383 12 1 0 2.099875 2.503492 0.233410 13 1 0 -0.326621 2.525298 -0.318561 14 1 0 -0.378528 -2.394399 -0.631671 15 16 0 -1.486367 0.000191 0.728247 16 8 0 -2.835013 0.042160 0.268333 17 8 0 -1.006510 -0.092018 2.065700 18 1 0 -0.974953 1.221992 -1.371575 19 1 0 -0.998025 -0.954655 -1.509925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460426 0.000000 3 C 2.500504 1.457195 0.000000 4 C 2.851601 2.453050 1.355004 0.000000 5 C 2.453023 2.851757 2.435243 1.447991 0.000000 6 C 1.457209 2.500636 2.827538 2.435181 1.354985 7 C 1.374416 2.452669 3.753738 4.216411 3.699577 8 C 2.452915 1.374599 2.470101 3.699649 4.216599 9 H 3.474539 2.181823 1.089882 2.136470 3.437257 10 H 3.940115 3.453586 2.138008 1.089535 2.180427 11 H 3.453590 3.940270 3.396628 2.180441 1.089532 12 H 2.181821 3.474627 3.917316 3.437230 2.136483 13 H 2.146797 3.436299 4.617303 4.854824 4.053542 14 H 3.436673 2.147221 2.717151 4.053926 4.855220 15 S 2.766101 2.765902 3.901944 4.718653 4.718650 16 O 3.882795 3.882078 5.128385 6.054969 6.055320 17 O 3.242305 3.241352 3.945391 4.515877 4.516355 18 H 2.177870 2.815644 4.248852 4.941641 4.611137 19 H 2.815890 2.177871 3.447684 4.611172 4.941891 6 7 8 9 10 6 C 0.000000 7 C 2.470081 0.000000 8 C 3.753991 2.825832 0.000000 9 H 3.917316 4.621452 2.685111 0.000000 10 H 3.396572 5.304337 4.601668 2.494703 0.000000 11 H 2.138012 4.601621 5.304476 4.307992 2.463559 12 H 1.089879 2.685151 4.621688 5.007015 4.307989 13 H 2.716800 1.083955 3.886557 5.556571 5.916495 14 H 4.617739 3.886750 1.083936 2.488822 4.781567 15 S 3.902337 2.370276 2.368941 4.400658 5.686346 16 O 5.129506 3.107976 3.105596 5.512811 7.033722 17 O 3.947108 3.215185 3.212171 4.440387 5.349819 18 H 3.447698 1.085721 2.709817 4.959110 6.024974 19 H 4.249123 2.709665 1.086007 3.697669 5.561332 11 12 13 14 15 11 H 0.000000 12 H 2.494768 0.000000 13 H 4.781167 2.488579 0.000000 14 H 5.916785 5.556994 4.929924 0.000000 15 S 5.686038 4.401422 2.969341 2.968290 0.000000 16 O 7.033977 5.514753 3.578052 3.575073 1.425527 17 O 5.350019 4.443376 3.605175 3.601545 1.423919 18 H 5.561383 3.697673 1.796603 3.739180 2.482659 19 H 6.025274 4.959333 3.739012 1.796655 2.481859 16 17 18 19 16 O 0.000000 17 O 2.567480 0.000000 18 H 2.746111 3.680010 0.000000 19 H 2.744152 3.678221 2.181162 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656078 0.731105 -0.645320 2 6 0 0.655472 -0.729320 -0.647016 3 6 0 1.800307 -1.413927 -0.060429 4 6 0 2.851294 -0.725108 0.446512 5 6 0 2.851715 0.722881 0.448496 6 6 0 1.801497 1.413609 -0.057389 7 6 0 -0.484581 1.414564 -0.992884 8 6 0 -0.486231 -1.411266 -0.994847 9 1 0 1.782207 -2.503657 -0.061740 10 1 0 3.717895 -1.233710 0.867718 11 1 0 3.718225 1.229846 0.871847 12 1 0 1.784433 2.503355 -0.056857 13 1 0 -0.602739 2.466381 -0.759046 14 1 0 -0.605260 -2.463540 -0.763612 15 16 0 -1.810643 0.000356 0.370853 16 8 0 -3.128006 0.000005 -0.173833 17 8 0 -1.415096 -0.003134 1.738726 18 1 0 -1.175865 1.093298 -1.765997 19 1 0 -1.177098 -1.087863 -1.767844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043861 0.7013621 0.6549573 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 337.7132059274 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001224 0.000202 0.000242 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400382892713E-02 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.0001 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 -0.000347444 -0.000120712 -0.000295076 2 6 -0.000459628 0.000039232 -0.000099123 3 6 0.000064120 0.000044121 0.000080867 4 6 -0.000083801 -0.000074488 -0.000059091 5 6 -0.000067908 0.000074149 -0.000076694 6 6 0.000032496 -0.000056701 0.000106064 7 6 0.000371016 -0.000072004 0.000202678 8 6 0.000421162 0.000213331 0.000026030 9 1 0.000009069 -0.000001398 -0.000012035 10 1 -0.000012945 -0.000004096 0.000029792 11 1 -0.000001026 0.000001632 -0.000000897 12 1 0.000000593 0.000000005 0.000012892 13 1 0.000079754 0.000015768 -0.000064377 14 1 0.000101418 0.000013481 -0.000024672 15 16 0.000023740 -0.000066131 0.000009697 16 8 -0.000048821 0.000032198 -0.000089490 17 8 -0.000014490 0.000026270 0.000067615 18 1 -0.000066541 -0.000059761 0.000056364 19 1 -0.000000762 -0.000004897 0.000129457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459628 RMS 0.000131511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530921 RMS 0.000076955 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 20 21 22 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 --- -0.04606 0.00287 0.00543 0.00891 0.01019 Eigenvalues --- 0.01241 0.01463 0.01888 0.01917 0.02112 Eigenvalues --- 0.02559 0.02719 0.02746 0.02892 0.03018 Eigenvalues --- 0.03355 0.04066 0.04316 0.05011 0.05461 Eigenvalues --- 0.05607 0.06147 0.06972 0.08181 0.09651 Eigenvalues --- 0.10754 0.10929 0.10970 0.11591 0.13431 Eigenvalues --- 0.14665 0.15397 0.15545 0.24082 0.24149 Eigenvalues --- 0.24894 0.25846 0.26325 0.26427 0.27643 Eigenvalues --- 0.28103 0.28854 0.38922 0.41725 0.44725 Eigenvalues --- 0.47970 0.51496 0.52220 0.54293 0.55674 Eigenvalues --- 0.72673 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.61482 -0.52954 -0.23147 0.20322 -0.17945 D24 A31 D39 D42 A30 1 0.17013 0.16393 0.13250 0.12125 0.10737 RFO step: Lambda0=1.491357425D-07 Lambda=-1.04868566D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00631215 RMS(Int)= 0.00002935 Iteration 2 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75981 -0.00021 0.00000 -0.00092 -0.00093 2.75888 R2 2.75373 0.00000 0.00000 0.00075 0.00075 2.75448 R3 2.59727 -0.00040 0.00000 -0.00413 -0.00413 2.59314 R4 2.75370 0.00000 0.00000 0.00030 0.00030 2.75400 R5 2.59762 -0.00053 0.00000 -0.00175 -0.00174 2.59587 R6 2.56059 -0.00013 0.00000 -0.00024 -0.00024 2.56035 R7 2.05958 0.00000 0.00000 0.00007 0.00007 2.05965 R8 2.73631 0.00001 0.00000 -0.00019 -0.00019 2.73611 R9 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R10 2.56055 -0.00011 0.00000 -0.00029 -0.00029 2.56026 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05891 R12 2.05957 0.00000 0.00000 0.00003 0.00003 2.05960 R13 2.04838 -0.00001 0.00000 0.00008 0.00008 2.04846 R14 4.47917 -0.00002 0.00000 0.01175 0.01176 4.49093 R15 2.05172 0.00002 0.00000 0.00010 0.00010 2.05182 R16 2.04834 -0.00003 0.00000 -0.00005 -0.00005 2.04829 R17 4.47665 0.00000 0.00000 -0.00561 -0.00562 4.47103 R18 2.05226 -0.00009 0.00000 -0.00032 -0.00032 2.05194 R19 2.69386 0.00008 0.00000 0.00057 0.00057 2.69443 R20 2.69082 0.00006 0.00000 -0.00018 -0.00018 2.69063 A1 2.05913 0.00000 0.00000 -0.00048 -0.00048 2.05866 A2 2.09051 0.00007 0.00000 0.00285 0.00284 2.09335 A3 2.11937 -0.00007 0.00000 -0.00276 -0.00275 2.11662 A4 2.05897 0.00002 0.00000 -0.00011 -0.00012 2.05886 A5 2.09064 0.00005 0.00000 0.00186 0.00186 2.09250 A6 2.11919 -0.00006 0.00000 -0.00207 -0.00207 2.11712 A7 2.11899 0.00000 0.00000 0.00060 0.00060 2.11959 A8 2.04453 0.00000 0.00000 -0.00024 -0.00024 2.04429 A9 2.11954 0.00000 0.00000 -0.00037 -0.00037 2.11917 A10 2.10492 -0.00001 0.00000 -0.00035 -0.00035 2.10457 A11 2.12264 0.00001 0.00000 0.00015 0.00015 2.12280 A12 2.05561 0.00001 0.00000 0.00020 0.00019 2.05581 A13 2.10486 -0.00001 0.00000 -0.00029 -0.00029 2.10457 A14 2.05564 0.00001 0.00000 0.00015 0.00015 2.05579 A15 2.12268 0.00000 0.00000 0.00013 0.00013 2.12282 A16 2.11895 0.00000 0.00000 0.00060 0.00059 2.11955 A17 2.04451 0.00001 0.00000 -0.00032 -0.00032 2.04419 A18 2.11959 -0.00001 0.00000 -0.00028 -0.00028 2.11931 A19 2.11583 0.00002 0.00000 0.00029 0.00028 2.11611 A20 1.59291 0.00001 0.00000 0.00058 0.00057 1.59349 A21 2.16680 -0.00005 0.00000 0.00135 0.00133 2.16813 A22 1.97561 0.00004 0.00000 0.00483 0.00483 1.98044 A23 1.95124 0.00002 0.00000 -0.00041 -0.00039 1.95085 A24 1.44742 -0.00005 0.00000 -0.00906 -0.00904 1.43838 A25 2.11629 -0.00002 0.00000 -0.00145 -0.00145 2.11484 A26 1.59365 0.00003 0.00000 0.00392 0.00392 1.59757 A27 2.16608 -0.00001 0.00000 -0.00110 -0.00110 2.16498 A28 1.97589 0.00002 0.00000 -0.00253 -0.00253 1.97336 A29 1.95097 0.00003 0.00000 0.00192 0.00192 1.95289 A30 1.44772 -0.00005 0.00000 -0.00004 -0.00004 1.44768 A31 1.27768 -0.00011 0.00000 0.00087 0.00085 1.27853 A32 1.87267 0.00001 0.00000 -0.00827 -0.00827 1.86440 A33 1.98096 0.00001 0.00000 0.00884 0.00884 1.98980 A34 1.87154 0.00003 0.00000 -0.00440 -0.00441 1.86713 A35 1.97909 0.00002 0.00000 0.00297 0.00295 1.98204 A36 2.24435 0.00000 0.00000 0.00003 0.00004 2.24439 D1 0.00017 0.00000 0.00000 -0.00112 -0.00111 -0.00094 D2 2.96298 0.00001 0.00000 -0.00333 -0.00333 2.95965 D3 -2.96398 0.00001 0.00000 0.00159 0.00160 -2.96238 D4 -0.00117 0.00002 0.00000 -0.00063 -0.00062 -0.00180 D5 0.02457 0.00001 0.00000 0.00209 0.00209 0.02666 D6 -3.13403 0.00001 0.00000 0.00175 0.00174 -3.13228 D7 2.98564 0.00001 0.00000 -0.00006 -0.00006 2.98558 D8 -0.17296 0.00001 0.00000 -0.00040 -0.00040 -0.17336 D9 2.86052 0.00008 0.00000 0.00098 0.00097 2.86150 D10 0.79578 0.00001 0.00000 -0.00543 -0.00543 0.79034 D11 -0.64088 0.00006 0.00000 0.00522 0.00522 -0.63566 D12 -0.09736 0.00008 0.00000 0.00351 0.00351 -0.09384 D13 -2.16210 0.00001 0.00000 -0.00290 -0.00289 -2.16499 D14 2.68443 0.00007 0.00000 0.00776 0.00776 2.69219 D15 -0.02525 0.00001 0.00000 0.00010 0.00010 -0.02515 D16 3.13333 0.00001 0.00000 0.00082 0.00082 3.13415 D17 -2.98497 -0.00002 0.00000 0.00192 0.00192 -2.98305 D18 0.17360 -0.00002 0.00000 0.00265 0.00265 0.17625 D19 -2.86067 -0.00007 0.00000 0.00304 0.00305 -2.85762 D20 -0.79491 -0.00003 0.00000 0.00218 0.00220 -0.79271 D21 0.64267 -0.00007 0.00000 0.00487 0.00488 0.64754 D22 0.09582 -0.00005 0.00000 0.00097 0.00098 0.09679 D23 2.16158 -0.00001 0.00000 0.00011 0.00012 2.16170 D24 -2.68403 -0.00004 0.00000 0.00280 0.00280 -2.68123 D25 0.02619 -0.00001 0.00000 0.00006 0.00006 0.02625 D26 -3.11980 -0.00002 0.00000 -0.00106 -0.00106 -3.12086 D27 -3.13312 -0.00001 0.00000 -0.00069 -0.00069 -3.13381 D28 0.00408 -0.00002 0.00000 -0.00181 -0.00181 0.00227 D29 -0.00078 0.00001 0.00000 0.00089 0.00089 0.00011 D30 3.13648 0.00000 0.00000 -0.00009 -0.00009 3.13639 D31 -3.13814 0.00002 0.00000 0.00196 0.00196 -3.13618 D32 -0.00088 0.00001 0.00000 0.00098 0.00098 0.00011 D33 -0.02493 -0.00001 0.00000 -0.00198 -0.00198 -0.02691 D34 3.13440 -0.00001 0.00000 -0.00162 -0.00162 3.13278 D35 3.12116 0.00000 0.00000 -0.00096 -0.00096 3.12020 D36 -0.00270 0.00000 0.00000 -0.00060 -0.00060 -0.00330 D37 -0.88230 0.00008 0.00000 0.00564 0.00563 -0.87666 D38 -2.68527 0.00008 0.00000 0.00819 0.00819 -2.67708 D39 1.01530 0.00006 0.00000 0.00770 0.00771 1.02301 D40 -3.06405 0.00004 0.00000 0.00342 0.00341 -3.06064 D41 1.41616 0.00003 0.00000 0.00597 0.00596 1.42213 D42 -1.16645 0.00002 0.00000 0.00548 0.00548 -1.16096 D43 1.28655 0.00004 0.00000 0.00744 0.00745 1.29400 D44 -0.51642 0.00003 0.00000 0.01000 0.01000 -0.50642 D45 -3.09903 0.00002 0.00000 0.00951 0.00952 -3.08951 D46 0.88182 -0.00004 0.00000 -0.00593 -0.00592 0.87589 D47 2.68628 -0.00007 0.00000 -0.01355 -0.01354 2.67274 D48 -1.01816 -0.00001 0.00000 -0.01548 -0.01548 -1.03363 D49 3.06458 -0.00004 0.00000 -0.00629 -0.00629 3.05829 D50 -1.41414 -0.00007 0.00000 -0.01391 -0.01391 -1.42805 D51 1.16461 -0.00001 0.00000 -0.01585 -0.01585 1.14876 D52 -1.28619 -0.00003 0.00000 -0.00430 -0.00430 -1.29049 D53 0.51827 -0.00006 0.00000 -0.01192 -0.01192 0.50636 D54 3.09702 0.00000 0.00000 -0.01385 -0.01385 3.08317 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.036244 0.001800 NO RMS Displacement 0.006311 0.001200 NO Predicted change in Energy=-5.176044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919769 0.779499 -0.394247 2 6 0 0.903831 -0.677465 -0.485986 3 6 0 2.076626 -1.404579 -0.017223 4 6 0 3.164976 -0.756099 0.463046 5 6 0 3.180712 0.688806 0.554600 6 6 0 2.107331 1.416134 0.161638 7 6 0 -0.230157 1.492710 -0.622310 8 6 0 -0.263323 -1.331001 -0.798443 9 1 0 2.047306 -2.491970 -0.085399 10 1 0 4.050702 -1.295882 0.796509 11 1 0 4.077529 1.162834 0.952210 12 1 0 2.101184 2.503730 0.232106 13 1 0 -0.318916 2.529020 -0.316971 14 1 0 -0.375475 -2.394491 -0.621606 15 16 0 -1.490016 -0.003099 0.727896 16 8 0 -2.833499 0.043904 0.252676 17 8 0 -1.025690 -0.102906 2.070173 18 1 0 -0.977578 1.225674 -1.363228 19 1 0 -0.997872 -0.958567 -1.506098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459937 0.000000 3 C 2.500132 1.457354 0.000000 4 C 2.852011 2.453491 1.354876 0.000000 5 C 2.453650 2.851965 2.434800 1.447889 0.000000 6 C 1.457606 2.500197 2.826545 2.434760 1.354833 7 C 1.372229 2.452381 3.752553 4.214506 3.696675 8 C 2.453017 1.373677 2.468011 3.697986 4.215653 9 H 3.474081 2.181842 1.089921 2.136171 3.436793 10 H 3.940539 3.453987 2.137979 1.089529 2.180456 11 H 3.454177 3.940491 3.396325 2.180445 1.089531 12 H 2.181979 3.474092 3.916331 3.436782 2.136195 13 H 2.145025 3.435873 4.615373 4.851591 4.048878 14 H 3.435631 2.145506 2.712564 4.049147 4.851458 15 S 2.771053 2.767451 3.903880 4.722934 4.724878 16 O 3.878999 3.877323 5.126429 6.055242 6.056219 17 O 3.261414 3.253786 3.959285 4.535549 4.540660 18 H 2.176677 2.816237 4.249485 4.942009 4.610604 19 H 2.816813 2.176264 3.445027 4.609536 4.941749 6 7 8 9 10 6 C 0.000000 7 C 2.466634 0.000000 8 C 3.753466 2.829393 0.000000 9 H 3.916364 4.620907 2.682404 0.000000 10 H 3.396290 5.302362 4.599557 2.494391 0.000000 11 H 2.137954 4.598270 5.303490 4.307671 2.463787 12 H 1.089894 2.680921 4.621481 5.006070 4.307693 13 H 2.711873 1.083996 3.890330 5.555445 5.912975 14 H 4.615047 3.889916 1.083909 2.483322 4.775881 15 S 3.908424 2.376499 2.365969 4.400975 5.689952 16 O 5.128655 3.105162 3.098551 5.510645 7.034416 17 O 3.970619 3.229292 3.212223 4.449430 5.367977 18 H 3.446470 1.085775 2.713987 4.960206 6.025471 19 H 4.250040 2.716474 1.085838 3.693619 5.559126 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 4.775564 2.481735 0.000000 14 H 5.912758 5.554749 4.933250 0.000000 15 S 5.692739 4.407576 2.979069 2.963463 0.000000 16 O 7.035884 5.513825 3.580981 3.570997 1.425829 17 O 5.375387 4.466586 3.622848 3.594415 1.423822 18 H 5.560514 3.695578 1.796441 3.744078 2.478967 19 H 6.025224 4.961150 3.746768 1.797660 2.479084 16 17 18 19 16 O 0.000000 17 O 2.567688 0.000000 18 H 2.729866 3.681805 0.000000 19 H 2.732720 3.677315 2.189003 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659184 0.736613 -0.639804 2 6 0 0.656042 -0.723279 -0.650798 3 6 0 1.800295 -1.413516 -0.069301 4 6 0 2.852974 -0.730386 0.441475 5 6 0 2.855983 0.717454 0.452947 6 6 0 1.806147 1.412934 -0.046777 7 6 0 -0.477407 1.426510 -0.979238 8 6 0 -0.485873 -1.402802 -0.999032 9 1 0 1.780543 -2.503220 -0.078312 10 1 0 3.718401 -1.243473 0.859628 11 1 0 3.723577 1.220232 0.879061 12 1 0 1.790358 2.502675 -0.037725 13 1 0 -0.590254 2.477389 -0.738479 14 1 0 -0.603904 -2.455738 -0.770443 15 16 0 -1.812994 -0.002499 0.370535 16 8 0 -3.123933 0.006923 -0.190124 17 8 0 -1.434037 -0.023839 1.742834 18 1 0 -1.175177 1.112593 -1.749615 19 1 0 -1.175957 -1.076303 -1.771190 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0035036 0.7000613 0.6537244 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 337.6313697983 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004090 0.000877 0.000415 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400704530648E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0001 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 0.000784762 -0.000249906 0.000354818 2 6 0.000149860 -0.000288872 0.000253408 3 6 0.000338740 -0.000070753 0.000124756 4 6 -0.000110849 -0.000279250 -0.000048343 5 6 -0.000130327 0.000302580 0.000011980 6 6 0.000455149 0.000010077 0.000105667 7 6 -0.000907177 0.000735056 -0.000571151 8 6 0.000117656 -0.000134073 -0.000533972 9 1 -0.000008104 -0.000011880 0.000018207 10 1 0.000013746 -0.000002457 -0.000018435 11 1 0.000004087 0.000002495 0.000003878 12 1 0.000017628 0.000017025 -0.000017313 13 1 -0.000040179 0.000045611 -0.000024795 14 1 -0.000055338 -0.000101898 -0.000141641 15 16 -0.000534974 -0.000013172 0.000517360 16 8 0.000079649 -0.000011597 -0.000001715 17 8 0.000135374 0.000060762 -0.000073796 18 1 -0.000077332 0.000011723 -0.000023423 19 1 -0.000232371 -0.000021470 0.000064509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907177 RMS 0.000272380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001269400 RMS 0.000162875 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 20 21 22 23 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 --- -0.04473 0.00376 0.00639 0.00817 0.01007 Eigenvalues --- 0.01244 0.01474 0.01812 0.01906 0.02035 Eigenvalues --- 0.02465 0.02720 0.02756 0.02857 0.03016 Eigenvalues --- 0.03259 0.04065 0.04329 0.05109 0.05396 Eigenvalues --- 0.05669 0.06124 0.06987 0.08187 0.09647 Eigenvalues --- 0.10754 0.10929 0.10970 0.11599 0.13406 Eigenvalues --- 0.14663 0.15401 0.15544 0.24089 0.24152 Eigenvalues --- 0.24924 0.25859 0.26326 0.26426 0.27650 Eigenvalues --- 0.28104 0.28969 0.38940 0.41962 0.44725 Eigenvalues --- 0.47975 0.51506 0.52547 0.54492 0.56026 Eigenvalues --- 0.72670 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D14 D21 1 -0.63361 -0.49716 -0.26314 -0.20654 0.18729 D24 A31 A24 A30 D39 1 0.17105 0.15758 0.12058 0.12009 0.10409 RFO step: Lambda0=3.772272645D-06 Lambda=-1.49079347D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00406210 RMS(Int)= 0.00001268 Iteration 2 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75888 0.00037 0.00000 -0.00002 -0.00002 2.75886 R2 2.75448 0.00034 0.00000 -0.00017 -0.00017 2.75430 R3 2.59314 0.00127 0.00000 0.00354 0.00354 2.59667 R4 2.75400 0.00027 0.00000 0.00019 0.00019 2.75419 R5 2.59587 0.00044 0.00000 0.00035 0.00035 2.59622 R6 2.56035 -0.00010 0.00000 -0.00034 -0.00034 2.56001 R7 2.05965 0.00001 0.00000 -0.00003 -0.00003 2.05962 R8 2.73611 0.00026 0.00000 0.00049 0.00049 2.73660 R9 2.05891 0.00001 0.00000 0.00002 0.00002 2.05893 R10 2.56026 -0.00013 0.00000 -0.00027 -0.00027 2.55999 R11 2.05891 0.00001 0.00000 0.00002 0.00002 2.05893 R12 2.05960 0.00002 0.00000 0.00001 0.00001 2.05961 R13 2.04846 0.00004 0.00000 -0.00005 -0.00005 2.04840 R14 4.49093 0.00031 0.00000 -0.01166 -0.01166 4.47927 R15 2.05182 0.00007 0.00000 0.00005 0.00005 2.05187 R16 2.04829 0.00008 0.00000 0.00027 0.00027 2.04856 R17 4.47103 0.00043 0.00000 0.00295 0.00295 4.47398 R18 2.05194 0.00011 0.00000 0.00007 0.00007 2.05201 R19 2.69443 -0.00007 0.00000 -0.00036 -0.00036 2.69406 R20 2.69063 -0.00003 0.00000 0.00010 0.00010 2.69073 A1 2.05866 -0.00006 0.00000 0.00026 0.00027 2.05892 A2 2.09335 -0.00014 0.00000 -0.00168 -0.00168 2.09167 A3 2.11662 0.00021 0.00000 0.00164 0.00164 2.11826 A4 2.05886 -0.00004 0.00000 0.00020 0.00020 2.05906 A5 2.09250 -0.00001 0.00000 -0.00107 -0.00107 2.09143 A6 2.11712 0.00006 0.00000 0.00126 0.00126 2.11838 A7 2.11959 0.00000 0.00000 -0.00047 -0.00047 2.11912 A8 2.04429 0.00000 0.00000 0.00005 0.00005 2.04434 A9 2.11917 0.00000 0.00000 0.00043 0.00043 2.11960 A10 2.10457 0.00006 0.00000 0.00020 0.00020 2.10477 A11 2.12280 -0.00003 0.00000 0.00006 0.00006 2.12286 A12 2.05581 -0.00003 0.00000 -0.00026 -0.00026 2.05554 A13 2.10457 0.00005 0.00000 0.00023 0.00022 2.10479 A14 2.05579 -0.00003 0.00000 -0.00026 -0.00026 2.05552 A15 2.12282 -0.00003 0.00000 0.00004 0.00004 2.12286 A16 2.11955 0.00000 0.00000 -0.00040 -0.00040 2.11915 A17 2.04419 0.00001 0.00000 0.00014 0.00014 2.04433 A18 2.11931 -0.00001 0.00000 0.00027 0.00027 2.11958 A19 2.11611 0.00001 0.00000 -0.00063 -0.00063 2.11547 A20 1.59349 -0.00012 0.00000 -0.00006 -0.00006 1.59343 A21 2.16813 0.00004 0.00000 -0.00122 -0.00123 2.16690 A22 1.98044 0.00004 0.00000 -0.00232 -0.00232 1.97812 A23 1.95085 -0.00004 0.00000 0.00058 0.00058 1.95143 A24 1.43838 0.00005 0.00000 0.00619 0.00619 1.44457 A25 2.11484 -0.00010 0.00000 0.00037 0.00037 2.11521 A26 1.59757 0.00000 0.00000 -0.00302 -0.00302 1.59454 A27 2.16498 0.00019 0.00000 0.00190 0.00190 2.16688 A28 1.97336 0.00007 0.00000 0.00323 0.00323 1.97659 A29 1.95289 -0.00007 0.00000 -0.00190 -0.00190 1.95099 A30 1.44768 -0.00008 0.00000 -0.00059 -0.00058 1.44709 A31 1.27853 0.00012 0.00000 0.00027 0.00026 1.27879 A32 1.86440 -0.00009 0.00000 0.00542 0.00542 1.86982 A33 1.98980 -0.00004 0.00000 -0.00712 -0.00712 1.98268 A34 1.86713 -0.00005 0.00000 0.00164 0.00164 1.86877 A35 1.98204 -0.00005 0.00000 -0.00069 -0.00069 1.98135 A36 2.24439 0.00010 0.00000 0.00054 0.00054 2.24493 D1 -0.00094 0.00002 0.00000 0.00108 0.00108 0.00014 D2 2.95965 0.00005 0.00000 0.00363 0.00363 2.96327 D3 -2.96238 -0.00005 0.00000 -0.00049 -0.00048 -2.96286 D4 -0.00180 -0.00001 0.00000 0.00206 0.00206 0.00027 D5 0.02666 -0.00003 0.00000 -0.00148 -0.00148 0.02518 D6 -3.13228 -0.00002 0.00000 -0.00119 -0.00119 -3.13347 D7 2.98558 -0.00001 0.00000 -0.00025 -0.00025 2.98533 D8 -0.17336 0.00000 0.00000 0.00003 0.00003 -0.17333 D9 2.86150 0.00000 0.00000 -0.00077 -0.00077 2.86073 D10 0.79034 0.00003 0.00000 0.00233 0.00233 0.79268 D11 -0.63566 0.00006 0.00000 -0.00522 -0.00522 -0.64087 D12 -0.09384 -0.00003 0.00000 -0.00223 -0.00223 -0.09607 D13 -2.16499 0.00000 0.00000 0.00088 0.00088 -2.16411 D14 2.69219 0.00002 0.00000 -0.00667 -0.00667 2.68552 D15 -0.02515 0.00000 0.00000 -0.00024 -0.00024 -0.02539 D16 3.13415 0.00000 0.00000 -0.00078 -0.00078 3.13337 D17 -2.98305 -0.00003 0.00000 -0.00257 -0.00257 -2.98562 D18 0.17625 -0.00003 0.00000 -0.00311 -0.00311 0.17314 D19 -2.85762 -0.00005 0.00000 -0.00349 -0.00349 -2.86111 D20 -0.79271 0.00000 0.00000 -0.00154 -0.00153 -0.79424 D21 0.64754 -0.00011 0.00000 -0.00441 -0.00441 0.64313 D22 0.09679 -0.00003 0.00000 -0.00098 -0.00098 0.09581 D23 2.16170 0.00003 0.00000 0.00097 0.00098 2.16268 D24 -2.68123 -0.00008 0.00000 -0.00190 -0.00190 -2.68313 D25 0.02625 -0.00001 0.00000 -0.00029 -0.00029 0.02596 D26 -3.12086 0.00001 0.00000 0.00021 0.00022 -3.12064 D27 -3.13381 0.00000 0.00000 0.00027 0.00027 -3.13354 D28 0.00227 0.00001 0.00000 0.00078 0.00078 0.00304 D29 0.00011 0.00000 0.00000 -0.00008 -0.00008 0.00003 D30 3.13639 0.00001 0.00000 0.00036 0.00036 3.13675 D31 -3.13618 -0.00002 0.00000 -0.00056 -0.00056 -3.13674 D32 0.00011 0.00000 0.00000 -0.00013 -0.00013 -0.00003 D33 -0.02691 0.00002 0.00000 0.00098 0.00098 -0.02593 D34 3.13278 0.00002 0.00000 0.00068 0.00068 3.13346 D35 3.12020 0.00001 0.00000 0.00053 0.00053 3.12073 D36 -0.00330 0.00000 0.00000 0.00024 0.00024 -0.00306 D37 -0.87666 -0.00005 0.00000 -0.00283 -0.00282 -0.87949 D38 -2.67708 -0.00005 0.00000 -0.00336 -0.00336 -2.68044 D39 1.02301 -0.00006 0.00000 -0.00230 -0.00230 1.02071 D40 -3.06064 -0.00002 0.00000 -0.00130 -0.00130 -3.06194 D41 1.42213 -0.00002 0.00000 -0.00183 -0.00184 1.42029 D42 -1.16096 -0.00002 0.00000 -0.00078 -0.00078 -1.16175 D43 1.29400 0.00000 0.00000 -0.00445 -0.00444 1.28956 D44 -0.50642 0.00000 0.00000 -0.00498 -0.00498 -0.51140 D45 -3.08951 0.00000 0.00000 -0.00393 -0.00392 -3.09343 D46 0.87589 0.00020 0.00000 0.00390 0.00390 0.87979 D47 2.67274 0.00014 0.00000 0.00938 0.00939 2.68212 D48 -1.03363 0.00019 0.00000 0.01155 0.01155 -1.02208 D49 3.05829 0.00010 0.00000 0.00376 0.00376 3.06204 D50 -1.42805 0.00005 0.00000 0.00924 0.00924 -1.41881 D51 1.14876 0.00010 0.00000 0.01141 0.01141 1.16016 D52 -1.29049 0.00000 0.00000 0.00155 0.00155 -1.28894 D53 0.50636 -0.00006 0.00000 0.00704 0.00704 0.51339 D54 3.08317 -0.00001 0.00000 0.00920 0.00920 3.09237 Item Value Threshold Converged? Maximum Force 0.001269 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.022697 0.001800 NO RMS Displacement 0.004063 0.001200 NO Predicted change in Energy=-5.576969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919231 0.778701 -0.392726 2 6 0 0.903777 -0.678208 -0.485253 3 6 0 2.076477 -1.405528 -0.016267 4 6 0 3.164168 -0.756744 0.464577 5 6 0 3.179604 0.688414 0.556281 6 6 0 2.106613 1.415773 0.162805 7 6 0 -0.233355 1.490731 -0.622305 8 6 0 -0.263171 -1.330540 -0.801788 9 1 0 2.047064 -2.492901 -0.084414 10 1 0 4.050113 -1.296132 0.798135 11 1 0 4.076370 1.162328 0.954165 12 1 0 2.100437 2.503409 0.232757 13 1 0 -0.324043 2.526572 -0.316042 14 1 0 -0.376063 -2.394791 -0.629186 15 16 0 -1.487478 -0.000721 0.727215 16 8 0 -2.833862 0.041586 0.260417 17 8 0 -1.013679 -0.092965 2.066774 18 1 0 -0.976467 1.223920 -1.367667 19 1 0 -0.998294 -0.956653 -1.508137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459927 0.000000 3 C 2.500360 1.457452 0.000000 4 C 2.851719 2.453102 1.354697 0.000000 5 C 2.453171 2.851637 2.435014 1.448147 0.000000 6 C 1.457515 2.500311 2.827140 2.435020 1.354689 7 C 1.374099 2.452784 3.753788 4.216115 3.698793 8 C 2.452408 1.373863 2.469133 3.698590 4.215830 9 H 3.474254 2.181945 1.089903 2.136247 3.437136 10 H 3.940241 3.453744 2.137863 1.089541 2.180528 11 H 3.453811 3.940158 3.396351 2.180516 1.089540 12 H 2.181992 3.474222 3.916935 3.437130 2.136229 13 H 2.146314 3.436101 4.616684 4.853571 4.051582 14 H 3.435805 2.146011 2.714639 4.051265 4.853272 15 S 2.766589 2.765351 3.902310 4.719995 4.720781 16 O 3.880161 3.878669 5.126609 6.054368 6.055385 17 O 3.247320 3.245304 3.951069 4.523499 4.525015 18 H 2.177706 2.816392 4.249794 4.942166 4.610994 19 H 2.816469 2.177544 3.446938 4.610602 4.941952 6 7 8 9 10 6 C 0.000000 7 C 2.469306 0.000000 8 C 3.753472 2.827132 0.000000 9 H 3.916938 4.621576 2.683820 0.000000 10 H 3.396361 5.303994 4.600582 2.494666 0.000000 11 H 2.137856 4.600743 5.303714 4.307834 2.463546 12 H 1.089900 2.683884 4.621265 5.006651 4.307830 13 H 2.715006 1.083968 3.888054 5.556159 5.915040 14 H 4.616420 3.888148 1.084050 2.485548 4.778633 15 S 3.904165 2.370328 2.367529 4.400305 5.687533 16 O 5.128959 3.105134 3.101526 5.510532 7.033331 17 O 3.954443 3.216854 3.213021 4.444711 5.357150 18 H 3.447395 1.085803 2.711877 4.960164 6.025601 19 H 4.249812 2.712843 1.085876 3.696112 5.560625 11 12 13 14 15 11 H 0.000000 12 H 2.494642 0.000000 13 H 4.778936 2.485924 0.000000 14 H 5.914749 5.555930 4.931589 0.000000 15 S 5.688637 4.403213 2.971393 2.967597 0.000000 16 O 7.034818 5.514403 3.578638 3.573247 1.425637 17 O 5.359316 4.449999 3.607684 3.601827 1.423872 18 H 5.561102 3.696726 1.796795 3.741778 2.479800 19 H 6.025382 4.960329 3.742801 1.796654 2.479901 16 17 18 19 16 O 0.000000 17 O 2.567897 0.000000 18 H 2.738337 3.678445 0.000000 19 H 2.737440 3.677797 2.185201 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656497 0.731826 -0.643707 2 6 0 0.655213 -0.728098 -0.646509 3 6 0 1.800376 -1.413909 -0.061333 4 6 0 2.852076 -0.726372 0.445051 5 6 0 2.853460 0.721772 0.447760 6 6 0 1.803079 1.413224 -0.056001 7 6 0 -0.483503 1.417298 -0.988201 8 6 0 -0.485859 -1.409827 -0.993924 9 1 0 1.781517 -2.503647 -0.063628 10 1 0 3.718461 -1.235697 0.865841 11 1 0 3.720812 1.227844 0.870476 12 1 0 1.786303 2.502993 -0.054137 13 1 0 -0.599129 2.469101 -0.752982 14 1 0 -0.603246 -2.462476 -0.763023 15 16 0 -1.811139 -0.000261 0.370609 16 8 0 -3.125858 0.000336 -0.180713 17 8 0 -1.421666 -0.005371 1.740170 18 1 0 -1.176923 1.098023 -1.760341 19 1 0 -1.177419 -1.087170 -1.766429 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049901 0.7010927 0.6545897 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 337.7073118744 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003475 -0.000617 -0.000323 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400196498913E-02 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 1.0001 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 0.000010647 0.000159059 -0.000002912 2 6 0.000273226 0.000075246 0.000006446 3 6 -0.000133241 -0.000068752 -0.000019704 4 6 0.000133686 0.000098005 0.000058421 5 6 0.000128977 -0.000105864 0.000048392 6 6 -0.000162492 0.000073577 -0.000026317 7 6 0.000119931 -0.000045766 -0.000020373 8 6 -0.000155048 -0.000236321 -0.000153079 9 1 0.000001922 -0.000002782 0.000000822 10 1 0.000002384 0.000000189 0.000000263 11 1 0.000002401 0.000000382 -0.000000796 12 1 0.000001465 0.000002853 -0.000004145 13 1 0.000012982 0.000011444 -0.000040698 14 1 -0.000002815 -0.000011984 -0.000040110 15 16 -0.000106201 -0.000017647 0.000126523 16 8 -0.000027793 0.000019695 -0.000003549 17 8 -0.000007062 0.000014478 0.000030671 18 1 -0.000037356 0.000010086 0.000005453 19 1 -0.000055615 0.000024101 0.000034693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273226 RMS 0.000081927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306432 RMS 0.000044668 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 20 21 22 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 --- -0.03843 0.00352 0.00512 0.00763 0.00975 Eigenvalues --- 0.01243 0.01508 0.01814 0.01907 0.01939 Eigenvalues --- 0.02417 0.02721 0.02765 0.02804 0.03016 Eigenvalues --- 0.03303 0.04059 0.04250 0.05124 0.05361 Eigenvalues --- 0.05649 0.06145 0.06971 0.08206 0.09748 Eigenvalues --- 0.10753 0.10929 0.10970 0.11590 0.13452 Eigenvalues --- 0.14666 0.15406 0.15546 0.24094 0.24154 Eigenvalues --- 0.25113 0.25872 0.26326 0.26428 0.27656 Eigenvalues --- 0.28105 0.29323 0.39161 0.42385 0.44726 Eigenvalues --- 0.47985 0.51517 0.52733 0.54706 0.56355 Eigenvalues --- 0.72747 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.60659 -0.50757 -0.26293 0.21047 -0.20275 D24 A31 A30 A24 D44 1 0.17225 0.15170 0.13357 0.12800 -0.11037 RFO step: Lambda0=5.135785741D-07 Lambda=-1.61357424D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165705 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75886 0.00007 0.00000 0.00039 0.00039 2.75925 R2 2.75430 -0.00002 0.00000 -0.00076 -0.00076 2.75355 R3 2.59667 -0.00005 0.00000 -0.00032 -0.00032 2.59636 R4 2.75419 0.00001 0.00000 -0.00063 -0.00063 2.75356 R5 2.59622 0.00031 0.00000 0.00156 0.00156 2.59779 R6 2.56001 0.00017 0.00000 0.00088 0.00088 2.56088 R7 2.05962 0.00000 0.00000 -0.00006 -0.00006 2.05956 R8 2.73660 -0.00002 0.00000 -0.00067 -0.00067 2.73594 R9 2.05893 0.00000 0.00000 -0.00003 -0.00003 2.05891 R10 2.55999 0.00016 0.00000 0.00088 0.00088 2.56087 R11 2.05893 0.00000 0.00000 -0.00002 -0.00002 2.05891 R12 2.05961 0.00000 0.00000 -0.00004 -0.00004 2.05957 R13 2.04840 0.00000 0.00000 0.00007 0.00007 2.04847 R14 4.47927 0.00011 0.00000 -0.00576 -0.00576 4.47351 R15 2.05187 0.00002 0.00000 0.00030 0.00030 2.05217 R16 2.04856 0.00001 0.00000 -0.00026 -0.00026 2.04830 R17 4.47398 0.00014 0.00000 0.00197 0.00197 4.47596 R18 2.05201 0.00002 0.00000 0.00003 0.00003 2.05203 R19 2.69406 0.00003 0.00000 0.00005 0.00005 2.69411 R20 2.69073 0.00003 0.00000 0.00010 0.00010 2.69083 A1 2.05892 0.00001 0.00000 0.00014 0.00014 2.05906 A2 2.09167 0.00000 0.00000 -0.00078 -0.00078 2.09089 A3 2.11826 -0.00001 0.00000 0.00057 0.00057 2.11883 A4 2.05906 0.00000 0.00000 0.00010 0.00010 2.05916 A5 2.09143 -0.00004 0.00000 -0.00032 -0.00032 2.09111 A6 2.11838 0.00004 0.00000 0.00006 0.00006 2.11844 A7 2.11912 0.00000 0.00000 -0.00015 -0.00015 2.11897 A8 2.04434 0.00000 0.00000 0.00037 0.00037 2.04471 A9 2.11960 0.00000 0.00000 -0.00022 -0.00022 2.11938 A10 2.10477 -0.00001 0.00000 0.00002 0.00002 2.10479 A11 2.12286 0.00001 0.00000 -0.00029 -0.00029 2.12257 A12 2.05554 0.00000 0.00000 0.00027 0.00027 2.05581 A13 2.10479 -0.00001 0.00000 0.00002 0.00002 2.10481 A14 2.05552 0.00000 0.00000 0.00028 0.00028 2.05581 A15 2.12286 0.00000 0.00000 -0.00030 -0.00030 2.12256 A16 2.11915 0.00000 0.00000 -0.00013 -0.00013 2.11902 A17 2.04433 0.00000 0.00000 0.00037 0.00037 2.04469 A18 2.11958 0.00000 0.00000 -0.00024 -0.00024 2.11934 A19 2.11547 -0.00004 0.00000 -0.00015 -0.00015 2.11533 A20 1.59343 0.00006 0.00000 0.00120 0.00120 1.59463 A21 2.16690 0.00004 0.00000 0.00007 0.00006 2.16696 A22 1.97812 0.00000 0.00000 -0.00068 -0.00068 1.97744 A23 1.95143 -0.00001 0.00000 -0.00091 -0.00091 1.95052 A24 1.44457 -0.00003 0.00000 0.00239 0.00239 1.44696 A25 2.11521 0.00002 0.00000 0.00059 0.00059 2.11579 A26 1.59454 -0.00001 0.00000 -0.00069 -0.00069 1.59385 A27 2.16688 -0.00001 0.00000 -0.00070 -0.00070 2.16618 A28 1.97659 0.00002 0.00000 0.00202 0.00202 1.97861 A29 1.95099 -0.00001 0.00000 0.00014 0.00014 1.95113 A30 1.44709 -0.00003 0.00000 -0.00156 -0.00156 1.44554 A31 1.27879 -0.00002 0.00000 0.00022 0.00022 1.27901 A32 1.86982 0.00000 0.00000 0.00156 0.00156 1.87138 A33 1.98268 0.00000 0.00000 -0.00250 -0.00250 1.98017 A34 1.86877 -0.00001 0.00000 -0.00058 -0.00058 1.86819 A35 1.98135 0.00004 0.00000 0.00196 0.00196 1.98331 A36 2.24493 -0.00001 0.00000 -0.00034 -0.00034 2.24459 D1 0.00014 0.00000 0.00000 0.00002 0.00002 0.00016 D2 2.96327 0.00000 0.00000 -0.00099 -0.00098 2.96229 D3 -2.96286 0.00000 0.00000 0.00041 0.00041 -2.96245 D4 0.00027 0.00000 0.00000 -0.00059 -0.00059 -0.00032 D5 0.02518 0.00000 0.00000 0.00007 0.00007 0.02525 D6 -3.13347 0.00000 0.00000 -0.00007 -0.00007 -3.13354 D7 2.98533 0.00000 0.00000 -0.00048 -0.00048 2.98485 D8 -0.17333 0.00000 0.00000 -0.00062 -0.00062 -0.17395 D9 2.86073 0.00003 0.00000 0.00120 0.00120 2.86193 D10 0.79268 0.00001 0.00000 0.00124 0.00125 0.79392 D11 -0.64087 0.00000 0.00000 -0.00246 -0.00246 -0.64333 D12 -0.09607 0.00003 0.00000 0.00166 0.00166 -0.09440 D13 -2.16411 0.00001 0.00000 0.00170 0.00170 -2.16241 D14 2.68552 0.00000 0.00000 -0.00200 -0.00200 2.68352 D15 -0.02539 0.00000 0.00000 0.00001 0.00001 -0.02538 D16 3.13337 0.00000 0.00000 -0.00014 -0.00014 3.13323 D17 -2.98562 0.00001 0.00000 0.00107 0.00107 -2.98455 D18 0.17314 0.00001 0.00000 0.00092 0.00092 0.17406 D19 -2.86111 -0.00002 0.00000 -0.00090 -0.00090 -2.86201 D20 -0.79424 0.00000 0.00000 0.00129 0.00129 -0.79295 D21 0.64313 -0.00004 0.00000 -0.00102 -0.00102 0.64211 D22 0.09581 -0.00003 0.00000 -0.00194 -0.00194 0.09388 D23 2.16268 0.00000 0.00000 0.00025 0.00025 2.16294 D24 -2.68313 -0.00005 0.00000 -0.00205 -0.00205 -2.68518 D25 0.02596 0.00000 0.00000 -0.00013 -0.00013 0.02583 D26 -3.12064 0.00000 0.00000 -0.00043 -0.00043 -3.12107 D27 -3.13354 0.00000 0.00000 0.00004 0.00004 -3.13351 D28 0.00304 0.00000 0.00000 -0.00027 -0.00027 0.00278 D29 0.00003 0.00000 0.00000 0.00021 0.00021 0.00025 D30 3.13675 0.00000 0.00000 0.00015 0.00015 3.13690 D31 -3.13674 0.00000 0.00000 0.00051 0.00051 -3.13623 D32 -0.00003 0.00000 0.00000 0.00044 0.00044 0.00042 D33 -0.02593 0.00000 0.00000 -0.00018 -0.00018 -0.02611 D34 3.13346 0.00000 0.00000 -0.00004 -0.00004 3.13342 D35 3.12073 0.00000 0.00000 -0.00012 -0.00012 3.12061 D36 -0.00306 0.00000 0.00000 0.00003 0.00003 -0.00304 D37 -0.87949 -0.00005 0.00000 -0.00087 -0.00087 -0.88036 D38 -2.68044 -0.00003 0.00000 0.00007 0.00007 -2.68038 D39 1.02071 -0.00001 0.00000 0.00179 0.00179 1.02249 D40 -3.06194 -0.00003 0.00000 -0.00113 -0.00113 -3.06307 D41 1.42029 -0.00001 0.00000 -0.00019 -0.00019 1.42010 D42 -1.16175 0.00000 0.00000 0.00153 0.00153 -1.16022 D43 1.28956 -0.00001 0.00000 -0.00111 -0.00111 1.28845 D44 -0.51140 0.00000 0.00000 -0.00017 -0.00017 -0.51157 D45 -3.09343 0.00002 0.00000 0.00155 0.00155 -3.09188 D46 0.87979 -0.00002 0.00000 0.00004 0.00004 0.87983 D47 2.68212 -0.00002 0.00000 0.00190 0.00190 2.68402 D48 -1.02208 -0.00001 0.00000 0.00305 0.00305 -1.01903 D49 3.06204 0.00000 0.00000 0.00100 0.00100 3.06304 D50 -1.41881 0.00000 0.00000 0.00286 0.00286 -1.41595 D51 1.16016 0.00001 0.00000 0.00401 0.00401 1.16418 D52 -1.28894 -0.00002 0.00000 0.00057 0.00056 -1.28837 D53 0.51339 -0.00002 0.00000 0.00243 0.00243 0.51582 D54 3.09237 0.00000 0.00000 0.00358 0.00358 3.09595 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.012431 0.001800 NO RMS Displacement 0.001657 0.001200 NO Predicted change in Energy=-5.497606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919251 0.778361 -0.392560 2 6 0 0.904351 -0.678700 -0.486026 3 6 0 2.076817 -1.405852 -0.017225 4 6 0 3.164442 -0.756698 0.464578 5 6 0 3.179331 0.688066 0.557029 6 6 0 2.105805 1.415519 0.163592 7 6 0 -0.234014 1.489085 -0.621774 8 6 0 -0.263435 -1.331331 -0.802439 9 1 0 2.048039 -2.493183 -0.085829 10 1 0 4.050187 -1.296214 0.798411 11 1 0 4.075684 1.162361 0.955367 12 1 0 2.099466 2.503084 0.234261 13 1 0 -0.325344 2.525041 -0.315959 14 1 0 -0.376373 -2.395710 -0.631545 15 16 0 -1.486585 0.000679 0.727200 16 8 0 -2.833545 0.041082 0.261823 17 8 0 -1.011643 -0.086387 2.066756 18 1 0 -0.975915 1.223012 -1.368834 19 1 0 -0.999075 -0.955964 -1.507485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460132 0.000000 3 C 2.500324 1.457120 0.000000 4 C 2.851661 2.453108 1.355161 0.000000 5 C 2.453128 2.851587 2.435118 1.447795 0.000000 6 C 1.457115 2.500250 2.827307 2.435124 1.355153 7 C 1.373932 2.452264 3.753143 4.215828 3.698937 8 C 2.453069 1.374689 2.469594 3.699443 4.216487 9 H 3.474370 2.181864 1.089874 2.136512 3.437068 10 H 3.940182 3.453605 2.138100 1.089527 2.180373 11 H 3.453611 3.940110 3.396633 2.180372 1.089530 12 H 2.181853 3.474315 3.917082 3.437062 2.136487 13 H 2.146107 3.435845 4.616442 4.853623 4.052078 14 H 3.436639 2.146987 2.715760 4.052804 4.854423 15 S 2.765266 2.765872 3.902606 4.719602 4.719347 16 O 3.880113 3.879334 5.126709 6.054206 6.054785 17 O 3.244129 3.246316 3.952537 4.522828 4.521428 18 H 2.177724 2.816249 4.249346 4.941983 4.610985 19 H 2.816189 2.177909 3.447374 4.611249 4.942078 6 7 8 9 10 6 C 0.000000 7 C 2.469203 0.000000 8 C 3.753891 2.826350 0.000000 9 H 3.917078 4.620981 2.684464 0.000000 10 H 3.396633 5.303697 4.601227 2.494636 0.000000 11 H 2.138088 4.600828 5.304369 4.307950 2.463712 12 H 1.089877 2.684422 4.621773 5.006774 4.307928 13 H 2.715050 1.084005 3.887428 5.555941 5.915158 14 H 4.617242 3.887415 1.083911 2.486983 4.779969 15 S 3.901883 2.367280 2.368574 4.401584 5.687078 16 O 5.127954 3.104033 3.101876 5.511192 7.032927 17 O 3.949207 3.211699 3.215895 4.448365 5.356725 18 H 3.447084 1.085961 2.711660 4.959890 6.025376 19 H 4.249319 2.710732 1.085890 3.697169 5.561293 11 12 13 14 15 11 H 0.000000 12 H 2.494588 0.000000 13 H 4.779353 2.486550 0.000000 14 H 5.915993 5.556760 4.931125 0.000000 15 S 5.686862 4.400543 2.968006 2.970091 0.000000 16 O 7.033898 5.513331 3.577004 3.574039 1.425661 17 O 5.354946 4.443241 3.601096 3.607960 1.423925 18 H 5.560956 3.696818 1.796404 3.741416 2.479564 19 H 6.025456 4.959804 3.740460 1.796635 2.479244 16 17 18 19 16 O 0.000000 17 O 2.567755 0.000000 18 H 2.739852 3.676830 0.000000 19 H 2.736756 3.678522 2.183506 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655747 0.728439 -0.646988 2 6 0 0.655926 -0.731689 -0.644019 3 6 0 1.801312 -1.414003 -0.056024 4 6 0 2.852523 -0.723118 0.448058 5 6 0 2.852474 0.724674 0.444895 6 6 0 1.801112 1.413298 -0.061931 7 6 0 -0.485372 1.410383 -0.994106 8 6 0 -0.485619 -1.415960 -0.988138 9 1 0 1.783751 -2.503733 -0.053762 10 1 0 3.719021 -1.230126 0.871368 11 1 0 3.719120 1.233579 0.865626 12 1 0 1.783496 2.503030 -0.064330 13 1 0 -0.602205 2.463260 -0.764174 14 1 0 -0.602312 -2.467855 -0.754121 15 16 0 -1.810511 0.001287 0.370617 16 8 0 -3.125924 -0.003210 -0.179089 17 8 0 -1.419817 0.007832 1.739879 18 1 0 -1.177356 1.087821 -1.766390 19 1 0 -1.178035 -1.095678 -1.760883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052267 0.7013065 0.6547983 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 337.7227069323 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002546 -0.000106 -0.000191 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400262299860E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 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 0.000249058 -0.000462210 -0.000003777 2 6 -0.000386774 -0.000083524 -0.000062302 3 6 0.000233345 0.000104477 0.000095563 4 6 -0.000196264 -0.000189966 -0.000080836 5 6 -0.000181958 0.000197873 -0.000058210 6 6 0.000267508 -0.000102915 0.000098036 7 6 -0.000374664 0.000247058 -0.000121780 8 6 0.000365481 0.000339698 0.000079586 9 1 0.000001317 -0.000000212 -0.000001793 10 1 0.000003566 -0.000000768 -0.000010373 11 1 -0.000001406 0.000000828 0.000000692 12 1 -0.000001314 0.000001707 0.000001996 13 1 0.000001318 0.000022383 0.000016668 14 1 0.000030067 0.000010475 0.000030133 15 16 0.000054115 -0.000042279 -0.000012490 16 8 -0.000026163 0.000032787 0.000005218 17 8 -0.000031092 -0.000021156 0.000015569 18 1 0.000002809 -0.000014702 0.000017269 19 1 -0.000008947 -0.000039554 -0.000009171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462210 RMS 0.000147740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408441 RMS 0.000071034 Search for a saddle point. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 20 21 22 23 24 25 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 --- -0.03744 -0.00563 0.00606 0.00639 0.00967 Eigenvalues --- 0.01251 0.01434 0.01765 0.01906 0.01982 Eigenvalues --- 0.02399 0.02717 0.02756 0.02781 0.03015 Eigenvalues --- 0.03294 0.04058 0.04235 0.05159 0.05356 Eigenvalues --- 0.05661 0.06176 0.06977 0.08189 0.09909 Eigenvalues --- 0.10754 0.10931 0.10971 0.11691 0.13471 Eigenvalues --- 0.14683 0.15408 0.15552 0.24103 0.24158 Eigenvalues --- 0.25446 0.25881 0.26326 0.26428 0.27665 Eigenvalues --- 0.28108 0.30319 0.39367 0.42907 0.44727 Eigenvalues --- 0.47984 0.51522 0.52819 0.54920 0.56624 Eigenvalues --- 0.72928 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D14 D21 1 -0.62164 -0.49021 -0.28490 -0.23147 0.19698 A24 D24 A31 D44 A30 1 0.16476 0.15853 0.14132 -0.11914 0.11726 RFO step: Lambda0=1.595974651D-09 Lambda=-5.63497395D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.07144097 RMS(Int)= 0.00353063 Iteration 2 RMS(Cart)= 0.00367803 RMS(Int)= 0.00069274 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00069272 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75925 -0.00018 0.00000 -0.02566 -0.02500 2.73424 R2 2.75355 0.00009 0.00000 0.00794 0.00788 2.76143 R3 2.59636 0.00039 0.00000 0.04868 0.04894 2.64529 R4 2.75356 0.00005 0.00000 0.01335 0.01339 2.76694 R5 2.59779 -0.00041 0.00000 -0.03810 -0.03768 2.56010 R6 2.56088 -0.00024 0.00000 -0.01841 -0.01835 2.54254 R7 2.05956 0.00000 0.00000 0.00048 0.00048 2.06005 R8 2.73594 0.00007 0.00000 0.01226 0.01230 2.74823 R9 2.05891 0.00000 0.00000 0.00058 0.00058 2.05949 R10 2.56087 -0.00024 0.00000 -0.01674 -0.01677 2.54410 R11 2.05891 0.00000 0.00000 0.00026 0.00026 2.05918 R12 2.05957 0.00000 0.00000 0.00091 0.00091 2.06048 R13 2.04847 0.00003 0.00000 0.00664 0.00664 2.05511 R14 4.47351 -0.00001 0.00000 -0.15011 -0.15028 4.32323 R15 2.05217 -0.00001 0.00000 -0.00370 -0.00370 2.04846 R16 2.04830 -0.00001 0.00000 -0.00305 -0.00305 2.04525 R17 4.47596 -0.00001 0.00000 0.14732 0.14669 4.62265 R18 2.05203 0.00000 0.00000 0.00127 0.00127 2.05330 R19 2.69411 0.00002 0.00000 0.00209 0.00209 2.69620 R20 2.69083 0.00001 0.00000 0.00115 0.00115 2.69198 A1 2.05906 0.00000 0.00000 0.00503 0.00459 2.06365 A2 2.09089 -0.00003 0.00000 0.00188 0.00229 2.09318 A3 2.11883 0.00003 0.00000 -0.00974 -0.00984 2.10899 A4 2.05916 -0.00002 0.00000 -0.00185 -0.00228 2.05688 A5 2.09111 0.00003 0.00000 -0.01012 -0.00953 2.08158 A6 2.11844 -0.00001 0.00000 0.01277 0.01259 2.13103 A7 2.11897 0.00002 0.00000 -0.00041 -0.00047 2.11850 A8 2.04471 -0.00001 0.00000 -0.00566 -0.00563 2.03908 A9 2.11938 -0.00001 0.00000 0.00597 0.00599 2.12537 A10 2.10479 0.00001 0.00000 -0.00019 -0.00023 2.10457 A11 2.12257 0.00000 0.00000 0.00537 0.00539 2.12796 A12 2.05581 0.00000 0.00000 -0.00519 -0.00517 2.05064 A13 2.10481 0.00000 0.00000 -0.00086 -0.00101 2.10380 A14 2.05581 0.00000 0.00000 -0.00438 -0.00432 2.05149 A15 2.12256 0.00000 0.00000 0.00521 0.00527 2.12783 A16 2.11902 0.00000 0.00000 -0.00274 -0.00297 2.11604 A17 2.04469 0.00000 0.00000 -0.00237 -0.00225 2.04245 A18 2.11934 0.00000 0.00000 0.00509 0.00521 2.12455 A19 2.11533 0.00005 0.00000 -0.03411 -0.03417 2.08116 A20 1.59463 -0.00006 0.00000 0.02027 0.02008 1.61470 A21 2.16696 -0.00004 0.00000 0.01703 0.01473 2.18169 A22 1.97744 0.00001 0.00000 -0.02007 -0.02036 1.95708 A23 1.95052 0.00000 0.00000 -0.00339 -0.00334 1.94718 A24 1.44696 0.00002 0.00000 0.06794 0.06757 1.51453 A25 2.11579 -0.00007 0.00000 0.01246 0.01129 2.12708 A26 1.59385 0.00010 0.00000 -0.00544 -0.00607 1.58778 A27 2.16618 0.00006 0.00000 0.02448 0.02254 2.18872 A28 1.97861 -0.00004 0.00000 0.06948 0.06914 2.04775 A29 1.95113 0.00001 0.00000 -0.02876 -0.02617 1.92496 A30 1.44554 -0.00002 0.00000 -0.08521 -0.08339 1.36215 A31 1.27901 -0.00005 0.00000 -0.01042 -0.01061 1.26840 A32 1.87138 -0.00003 0.00000 0.04377 0.04366 1.91505 A33 1.98017 0.00006 0.00000 -0.08565 -0.08366 1.89651 A34 1.86819 0.00006 0.00000 -0.03571 -0.03517 1.83302 A35 1.98331 -0.00003 0.00000 0.08135 0.08091 2.06421 A36 2.24459 -0.00003 0.00000 0.00152 -0.00067 2.24392 D1 0.00016 0.00000 0.00000 -0.04686 -0.04681 -0.04665 D2 2.96229 0.00001 0.00000 -0.04062 -0.04060 2.92168 D3 -2.96245 -0.00001 0.00000 -0.02846 -0.02838 -2.99082 D4 -0.00032 0.00000 0.00000 -0.02222 -0.02217 -0.02249 D5 0.02525 0.00000 0.00000 0.05566 0.05564 0.08090 D6 -3.13354 0.00000 0.00000 0.05494 0.05498 -3.07857 D7 2.98485 0.00000 0.00000 0.03824 0.03836 3.02320 D8 -0.17395 0.00000 0.00000 0.03752 0.03769 -0.13626 D9 2.86193 0.00000 0.00000 0.02856 0.02873 2.89066 D10 0.79392 0.00001 0.00000 0.05099 0.05156 0.84549 D11 -0.64333 0.00002 0.00000 -0.04391 -0.04402 -0.68735 D12 -0.09440 0.00000 0.00000 0.04601 0.04610 -0.04830 D13 -2.16241 0.00001 0.00000 0.06843 0.06893 -2.09348 D14 2.68352 0.00002 0.00000 -0.02647 -0.02665 2.65687 D15 -0.02538 0.00000 0.00000 0.00940 0.00937 -0.01601 D16 3.13323 0.00001 0.00000 0.01532 0.01532 -3.13463 D17 -2.98455 -0.00001 0.00000 0.00555 0.00542 -2.97913 D18 0.17406 -0.00001 0.00000 0.01148 0.01137 0.18543 D19 -2.86201 -0.00001 0.00000 -0.04072 -0.04061 -2.90262 D20 -0.79295 -0.00002 0.00000 0.04483 0.04496 -0.74799 D21 0.64211 0.00002 0.00000 -0.06365 -0.06383 0.57829 D22 0.09388 0.00000 0.00000 -0.03590 -0.03582 0.05806 D23 2.16294 -0.00001 0.00000 0.04965 0.04975 2.21269 D24 -2.68518 0.00003 0.00000 -0.05883 -0.05904 -2.74422 D25 0.02583 0.00000 0.00000 0.02219 0.02216 0.04799 D26 -3.12107 0.00001 0.00000 0.02033 0.02039 -3.10068 D27 -3.13351 -0.00001 0.00000 0.01589 0.01579 -3.11772 D28 0.00278 0.00000 0.00000 0.01404 0.01403 0.01680 D29 0.00025 0.00000 0.00000 -0.01475 -0.01466 -0.01441 D30 3.13690 0.00000 0.00000 -0.02243 -0.02227 3.11463 D31 -3.13623 -0.00001 0.00000 -0.01299 -0.01300 3.13395 D32 0.00042 -0.00001 0.00000 -0.02068 -0.02061 -0.02019 D33 -0.02611 0.00000 0.00000 -0.02522 -0.02504 -0.05116 D34 3.13342 0.00000 0.00000 -0.02439 -0.02427 3.10915 D35 3.12061 0.00000 0.00000 -0.01721 -0.01707 3.10354 D36 -0.00304 0.00000 0.00000 -0.01638 -0.01630 -0.01934 D37 -0.88036 0.00008 0.00000 0.00612 0.00607 -0.87429 D38 -2.68038 0.00002 0.00000 0.05736 0.05773 -2.62265 D39 1.02249 0.00003 0.00000 0.10654 0.10561 1.12811 D40 -3.06307 0.00006 0.00000 0.04058 0.04073 -3.02234 D41 1.42010 -0.00001 0.00000 0.09182 0.09238 1.51248 D42 -1.16022 0.00000 0.00000 0.14100 0.14027 -1.01995 D43 1.28845 0.00005 0.00000 0.01678 0.01772 1.30617 D44 -0.51157 -0.00002 0.00000 0.06803 0.06938 -0.44219 D45 -3.09188 -0.00001 0.00000 0.11721 0.11726 -2.97462 D46 0.87983 0.00008 0.00000 0.00979 0.00953 0.88936 D47 2.68402 0.00002 0.00000 0.06261 0.06234 2.74636 D48 -1.01903 0.00002 0.00000 0.12184 0.12314 -0.89590 D49 3.06304 0.00003 0.00000 0.04407 0.04467 3.10771 D50 -1.41595 -0.00003 0.00000 0.09689 0.09748 -1.31847 D51 1.16418 -0.00002 0.00000 0.15612 0.15827 1.32245 D52 -1.28837 0.00003 0.00000 -0.02059 -0.02248 -1.31085 D53 0.51582 -0.00003 0.00000 0.03223 0.03033 0.54615 D54 3.09595 -0.00002 0.00000 0.09145 0.09112 -3.09612 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.563515 0.001800 NO RMS Displacement 0.071773 0.001200 NO Predicted change in Energy=-7.782615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913629 0.733058 -0.384269 2 6 0 0.917060 -0.709669 -0.494036 3 6 0 2.113513 -1.426702 -0.048775 4 6 0 3.185867 -0.770460 0.430437 5 6 0 3.163886 0.676403 0.575702 6 6 0 2.075735 1.383454 0.217265 7 6 0 -0.265109 1.448971 -0.624195 8 6 0 -0.234214 -1.353040 -0.803850 9 1 0 2.100805 -2.512490 -0.145141 10 1 0 4.094793 -1.292340 0.729158 11 1 0 4.049825 1.154429 0.992817 12 1 0 2.026919 2.465146 0.345502 13 1 0 -0.326344 2.490142 -0.316118 14 1 0 -0.340063 -2.423699 -0.686158 15 16 0 -1.494387 0.075447 0.730841 16 8 0 -2.841937 0.020187 0.265306 17 8 0 -1.021504 0.211813 2.067658 18 1 0 -0.983212 1.221193 -1.403620 19 1 0 -1.017820 -0.965591 -1.449185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446900 0.000000 3 C 2.493359 1.464204 0.000000 4 C 2.843832 2.450680 1.345452 0.000000 5 C 2.447123 2.848466 2.432345 1.454303 0.000000 6 C 1.461284 2.495925 2.822974 2.432526 1.346280 7 C 1.399828 2.464588 3.776036 4.236433 3.714111 8 C 2.417725 1.354749 2.467263 3.682366 4.191525 9 H 3.464123 2.184753 1.090130 2.131506 3.437847 10 H 3.932145 3.454518 2.132769 1.089835 2.183137 11 H 3.451035 3.936979 3.390642 2.183550 1.089670 12 H 2.184517 3.466419 3.912727 3.437953 2.131968 13 H 2.151633 3.437513 4.622341 4.850206 4.033199 14 H 3.409985 2.134285 2.724022 4.051194 4.845677 15 S 2.733946 2.816347 3.985122 4.765562 4.699438 16 O 3.877422 3.903760 5.171906 6.081678 6.049534 17 O 3.166762 3.342070 4.122178 4.620317 4.467579 18 H 2.208021 2.857727 4.293792 4.971083 4.627411 19 H 2.783872 2.172916 3.461071 4.608908 4.927775 6 7 8 9 10 6 C 0.000000 7 C 2.488353 0.000000 8 C 3.723834 2.807935 0.000000 9 H 3.912844 4.638989 2.688966 0.000000 10 H 3.390944 5.324951 4.592831 2.495827 0.000000 11 H 2.133298 4.617373 5.279053 4.305800 2.461344 12 H 1.090360 2.688181 4.583915 5.002305 4.306042 13 H 2.698007 1.087519 3.875102 5.562968 5.911533 14 H 4.598551 3.873892 1.082297 2.501684 4.790725 15 S 3.836720 2.287753 2.446199 4.515548 5.754110 16 O 5.103362 3.077771 3.135133 5.568987 7.075034 17 O 3.793361 3.057575 3.363651 4.697565 5.498232 18 H 3.465654 1.084001 2.747252 5.003530 6.054149 19 H 4.226718 2.660318 1.086559 3.717425 5.566934 11 12 13 14 15 11 H 0.000000 12 H 2.495825 0.000000 13 H 4.759022 2.444630 0.000000 14 H 5.907036 5.528810 4.927774 0.000000 15 S 5.654301 4.273025 2.879444 3.096140 0.000000 16 O 7.022261 5.448855 3.573085 3.624532 1.426768 17 O 5.268983 4.163678 3.369929 3.872181 1.424532 18 H 5.574838 3.696990 1.795652 3.770097 2.475875 19 H 6.011561 4.925575 3.701901 1.779788 2.462395 16 17 18 19 16 O 0.000000 17 O 2.568884 0.000000 18 H 2.771748 3.615257 0.000000 19 H 2.690472 3.708702 2.187532 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629538 0.561070 -0.744999 2 6 0 0.698046 -0.864061 -0.504525 3 6 0 1.890545 -1.388405 0.163983 4 6 0 2.901982 -0.579570 0.528703 5 6 0 2.812486 0.856987 0.320638 6 6 0 1.722679 1.398181 -0.255469 7 6 0 -0.558713 1.134045 -1.213270 8 6 0 -0.403699 -1.624509 -0.712424 9 1 0 1.927760 -2.465052 0.330804 10 1 0 3.809580 -0.965142 0.992752 11 1 0 3.649281 1.468047 0.657921 12 1 0 1.622197 2.475061 -0.393741 13 1 0 -0.681740 2.213642 -1.168177 14 1 0 -0.473988 -2.640753 -0.346808 15 16 0 -1.818063 0.056435 0.363628 16 8 0 -3.128894 -0.181316 -0.147121 17 8 0 -1.439679 0.531906 1.652056 18 1 0 -1.214460 0.688847 -1.952765 19 1 0 -1.158231 -1.444760 -1.473332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0158875 0.7016204 0.6490971 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 337.7315507890 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994822 0.100936 -0.000029 -0.011863 Ang= 11.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.600727090102E-02 A.U. after 18 cycles NFock= 17 Conv=0.54D-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 -0.015020698 0.020939203 -0.001477704 2 6 0.013160160 0.002504860 0.005067260 3 6 -0.008285830 -0.004578359 -0.004650896 4 6 0.007682675 0.006709843 0.003383206 5 6 0.007658286 -0.007218799 0.002721294 6 6 -0.010100099 0.004393785 -0.005270879 7 6 0.019443352 -0.006429170 0.004575866 8 6 -0.015404025 -0.011249663 -0.006483609 9 1 -0.000069617 -0.000047906 -0.000110965 10 1 -0.000068896 0.000022097 0.000422931 11 1 0.000049549 -0.000080148 0.000209019 12 1 0.000105561 0.000070145 -0.000359653 13 1 -0.000914346 -0.001335696 0.000092442 14 1 -0.000249505 -0.001415921 0.001680987 15 16 -0.000303225 -0.000038895 0.000693535 16 8 0.000882216 0.000621796 0.000191531 17 8 -0.000458193 -0.001358852 0.000351561 18 1 0.001314905 -0.001682918 -0.000546386 19 1 0.000577730 0.000174599 -0.000489541 ------------------------------------------------------------------- Cartesian Forces: Max 0.020939203 RMS 0.006253330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019360303 RMS 0.003070843 Search for a saddle point. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 21 22 23 24 25 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 --- -0.03740 0.00054 0.00632 0.00705 0.00961 Eigenvalues --- 0.01250 0.01440 0.01685 0.01894 0.01968 Eigenvalues --- 0.02364 0.02716 0.02761 0.02781 0.03018 Eigenvalues --- 0.03214 0.04056 0.04206 0.05220 0.05326 Eigenvalues --- 0.05721 0.06298 0.06911 0.08183 0.09937 Eigenvalues --- 0.10755 0.10933 0.10971 0.11813 0.13414 Eigenvalues --- 0.14697 0.15401 0.15539 0.24104 0.24174 Eigenvalues --- 0.25648 0.25877 0.26324 0.26425 0.27668 Eigenvalues --- 0.28108 0.31031 0.39556 0.43862 0.44727 Eigenvalues --- 0.47984 0.51502 0.52820 0.55214 0.56618 Eigenvalues --- 0.72886 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D14 D21 1 -0.60841 -0.50326 -0.28062 -0.23052 0.20933 D24 A24 A31 A30 D44 1 0.17122 0.15620 0.14271 0.12286 -0.10539 RFO step: Lambda0=1.790174159D-05 Lambda=-3.64326931D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02839893 RMS(Int)= 0.00041835 Iteration 2 RMS(Cart)= 0.00043934 RMS(Int)= 0.00014992 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73424 0.00871 0.00000 0.02781 0.02783 2.76208 R2 2.76143 -0.00302 0.00000 -0.01384 -0.01386 2.74756 R3 2.64529 -0.01936 0.00000 -0.05314 -0.05336 2.59194 R4 2.76694 -0.00126 0.00000 -0.01708 -0.01706 2.74988 R5 2.56010 0.01517 0.00000 0.04524 0.04548 2.60558 R6 2.54254 0.00946 0.00000 0.02629 0.02631 2.56885 R7 2.06005 0.00006 0.00000 -0.00078 -0.00078 2.05927 R8 2.74823 -0.00197 0.00000 -0.01747 -0.01746 2.73078 R9 2.05949 0.00005 0.00000 -0.00092 -0.00092 2.05857 R10 2.54410 0.01009 0.00000 0.02572 0.02571 2.56981 R11 2.05918 0.00009 0.00000 -0.00048 -0.00048 2.05870 R12 2.06048 0.00002 0.00000 -0.00078 -0.00078 2.05970 R13 2.05511 -0.00120 0.00000 -0.00339 -0.00339 2.05172 R14 4.32323 0.00259 0.00000 0.04259 0.04272 4.36595 R15 2.04846 -0.00012 0.00000 0.00567 0.00567 2.05413 R16 2.04525 0.00161 0.00000 0.00200 0.00200 2.04724 R17 4.62265 -0.00007 0.00000 -0.03595 -0.03610 4.58654 R18 2.05330 -0.00006 0.00000 -0.00529 -0.00529 2.04801 R19 2.69620 -0.00092 0.00000 -0.00226 -0.00226 2.69394 R20 2.69198 0.00005 0.00000 -0.00098 -0.00098 2.69099 A1 2.06365 -0.00050 0.00000 -0.00618 -0.00606 2.05759 A2 2.09318 0.00204 0.00000 0.00001 -0.00031 2.09287 A3 2.10899 -0.00158 0.00000 0.00793 0.00810 2.11709 A4 2.05688 0.00097 0.00000 0.00434 0.00417 2.06105 A5 2.08158 -0.00129 0.00000 0.01459 0.01471 2.09629 A6 2.13103 0.00035 0.00000 -0.01551 -0.01567 2.11536 A7 2.11850 -0.00062 0.00000 -0.00025 -0.00024 2.11827 A8 2.03908 0.00021 0.00000 0.00725 0.00724 2.04631 A9 2.12537 0.00042 0.00000 -0.00686 -0.00688 2.11849 A10 2.10457 -0.00029 0.00000 -0.00102 -0.00101 2.10356 A11 2.12796 0.00024 0.00000 -0.00659 -0.00659 2.12137 A12 2.05064 0.00004 0.00000 0.00762 0.00761 2.05825 A13 2.10380 0.00023 0.00000 0.00072 0.00069 2.10449 A14 2.05149 -0.00023 0.00000 0.00663 0.00665 2.05814 A15 2.12783 0.00000 0.00000 -0.00733 -0.00731 2.12051 A16 2.11604 0.00024 0.00000 0.00365 0.00358 2.11962 A17 2.04245 -0.00017 0.00000 0.00507 0.00510 2.04754 A18 2.12455 -0.00007 0.00000 -0.00863 -0.00860 2.11595 A19 2.08116 -0.00145 0.00000 0.01375 0.01385 2.09501 A20 1.61470 0.00196 0.00000 0.01097 0.01094 1.62564 A21 2.18169 0.00060 0.00000 -0.01151 -0.01174 2.16995 A22 1.95708 -0.00051 0.00000 0.00307 0.00270 1.95978 A23 1.94718 0.00083 0.00000 0.00481 0.00473 1.95191 A24 1.51453 -0.00137 0.00000 -0.03642 -0.03641 1.47812 A25 2.12708 0.00314 0.00000 -0.00225 -0.00270 2.12439 A26 1.58778 -0.00434 0.00000 -0.00780 -0.00803 1.57976 A27 2.18872 -0.00270 0.00000 -0.01979 -0.01972 2.16900 A28 2.04775 0.00066 0.00000 -0.02374 -0.02369 2.02406 A29 1.92496 -0.00012 0.00000 0.02302 0.02342 1.94838 A30 1.36215 0.00208 0.00000 0.02509 0.02533 1.38748 A31 1.26840 0.00180 0.00000 0.01497 0.01505 1.28346 A32 1.91505 0.00080 0.00000 -0.00992 -0.01007 1.90498 A33 1.89651 -0.00120 0.00000 0.01160 0.01185 1.90836 A34 1.83302 -0.00217 0.00000 -0.00559 -0.00537 1.82765 A35 2.06421 0.00148 0.00000 -0.00838 -0.00879 2.05542 A36 2.24392 0.00016 0.00000 0.00313 0.00305 2.24697 D1 -0.04665 0.00006 0.00000 0.00927 0.00929 -0.03737 D2 2.92168 0.00030 0.00000 0.02910 0.02933 2.95102 D3 -2.99082 0.00044 0.00000 -0.00155 -0.00155 -2.99237 D4 -0.02249 0.00068 0.00000 0.01828 0.01850 -0.00399 D5 0.08090 -0.00042 0.00000 -0.01807 -0.01805 0.06285 D6 -3.07857 -0.00023 0.00000 -0.01234 -0.01229 -3.09086 D7 3.02320 -0.00038 0.00000 -0.00811 -0.00807 3.01513 D8 -0.13626 -0.00019 0.00000 -0.00238 -0.00232 -0.13858 D9 2.89066 -0.00095 0.00000 -0.02136 -0.02114 2.86952 D10 0.84549 -0.00113 0.00000 -0.03681 -0.03659 0.80889 D11 -0.68735 -0.00083 0.00000 0.00019 0.00026 -0.68709 D12 -0.04830 -0.00070 0.00000 -0.03082 -0.03068 -0.07899 D13 -2.09348 -0.00088 0.00000 -0.04626 -0.04614 -2.13962 D14 2.65687 -0.00058 0.00000 -0.00926 -0.00929 2.64758 D15 -0.01601 0.00027 0.00000 0.00413 0.00409 -0.01192 D16 -3.13463 0.00000 0.00000 -0.00262 -0.00269 -3.13732 D17 -2.97913 0.00019 0.00000 -0.01953 -0.01941 -2.99854 D18 0.18543 -0.00008 0.00000 -0.02628 -0.02619 0.15924 D19 -2.90262 0.00079 0.00000 0.03083 0.03096 -2.87166 D20 -0.74799 -0.00031 0.00000 -0.00580 -0.00562 -0.75361 D21 0.57829 -0.00046 0.00000 0.02273 0.02273 0.60101 D22 0.05806 0.00110 0.00000 0.05375 0.05381 0.11186 D23 2.21269 0.00000 0.00000 0.01712 0.01723 2.22992 D24 -2.74422 -0.00016 0.00000 0.04565 0.04558 -2.69864 D25 0.04799 -0.00035 0.00000 -0.00956 -0.00952 0.03846 D26 -3.10068 -0.00044 0.00000 -0.00728 -0.00724 -3.10792 D27 -3.11772 -0.00006 0.00000 -0.00229 -0.00228 -3.11999 D28 0.01680 -0.00015 0.00000 -0.00001 0.00000 0.01681 D29 -0.01441 -0.00004 0.00000 0.00078 0.00080 -0.01361 D30 3.11463 0.00001 0.00000 0.00301 0.00306 3.11769 D31 3.13395 0.00004 0.00000 -0.00135 -0.00134 3.13261 D32 -0.02019 0.00009 0.00000 0.00088 0.00092 -0.01928 D33 -0.05116 0.00036 0.00000 0.01288 0.01291 -0.03825 D34 3.10915 0.00015 0.00000 0.00673 0.00678 3.11593 D35 3.10354 0.00031 0.00000 0.01044 0.01047 3.11401 D36 -0.01934 0.00010 0.00000 0.00429 0.00434 -0.01499 D37 -0.87429 -0.00337 0.00000 0.00490 0.00531 -0.86897 D38 -2.62265 -0.00135 0.00000 0.00390 0.00412 -2.61852 D39 1.12811 -0.00115 0.00000 -0.00284 -0.00259 1.12551 D40 -3.02234 -0.00258 0.00000 -0.01717 -0.01697 -3.03931 D41 1.51248 -0.00057 0.00000 -0.01818 -0.01816 1.49433 D42 -1.01995 -0.00036 0.00000 -0.02492 -0.02487 -1.04482 D43 1.30617 -0.00286 0.00000 -0.00756 -0.00739 1.29878 D44 -0.44219 -0.00085 0.00000 -0.00857 -0.00858 -0.45077 D45 -2.97462 -0.00064 0.00000 -0.01530 -0.01530 -2.98992 D46 0.88936 -0.00324 0.00000 -0.02787 -0.02761 0.86175 D47 2.74636 -0.00151 0.00000 -0.03423 -0.03418 2.71218 D48 -0.89590 -0.00243 0.00000 -0.05016 -0.05006 -0.94595 D49 3.10771 -0.00206 0.00000 -0.04550 -0.04511 3.06260 D50 -1.31847 -0.00034 0.00000 -0.05187 -0.05169 -1.37016 D51 1.32245 -0.00126 0.00000 -0.06780 -0.06756 1.25489 D52 -1.31085 -0.00125 0.00000 -0.00607 -0.00605 -1.31690 D53 0.54615 0.00047 0.00000 -0.01244 -0.01262 0.53352 D54 -3.09612 -0.00045 0.00000 -0.02837 -0.02850 -3.12461 Item Value Threshold Converged? Maximum Force 0.019360 0.000450 NO RMS Force 0.003071 0.000300 NO Maximum Displacement 0.132608 0.001800 NO RMS Displacement 0.028369 0.001200 NO Predicted change in Energy=-1.893384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912659 0.760078 -0.372772 2 6 0 0.910046 -0.697921 -0.475669 3 6 0 2.099089 -1.417365 -0.044267 4 6 0 3.190952 -0.760258 0.428962 5 6 0 3.181511 0.678732 0.560982 6 6 0 2.086508 1.399445 0.199289 7 6 0 -0.242372 1.463898 -0.600388 8 6 0 -0.252336 -1.366593 -0.796416 9 1 0 2.083812 -2.503535 -0.130800 10 1 0 4.093864 -1.293749 0.723615 11 1 0 4.071104 1.159702 0.966098 12 1 0 2.058906 2.482730 0.316416 13 1 0 -0.318280 2.500195 -0.285552 14 1 0 -0.356361 -2.433935 -0.642742 15 16 0 -1.512133 0.052802 0.716531 16 8 0 -2.846609 0.021030 0.216110 17 8 0 -1.068586 0.141640 2.066785 18 1 0 -0.963773 1.223439 -1.377133 19 1 0 -1.010558 -0.984084 -1.469706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461627 0.000000 3 C 2.501358 1.455174 0.000000 4 C 2.853913 2.454542 1.359375 0.000000 5 C 2.454833 2.851206 2.435485 1.445064 0.000000 6 C 1.453948 2.497714 2.827348 2.436568 1.359883 7 C 1.371593 2.452974 3.754116 4.218310 3.699762 8 C 2.461588 1.378816 2.469313 3.704784 4.221041 9 H 3.475819 2.181033 1.089719 2.139651 3.436616 10 H 3.942123 3.453982 2.141040 1.089350 2.179339 11 H 3.453700 3.939764 3.398669 2.179319 1.089416 12 H 2.180915 3.473301 3.916944 3.436738 2.138800 13 H 2.133266 3.431162 4.609682 4.843118 4.035206 14 H 3.447465 2.155330 2.724119 4.066101 4.863557 15 S 2.750715 2.802120 3.972547 4.781503 4.737750 16 O 3.876218 3.886888 5.157199 6.091622 6.073692 17 O 3.203004 3.329251 4.113538 4.651832 4.540841 18 H 2.178174 2.831158 4.258110 4.945581 4.608294 19 H 2.818533 2.181449 3.448118 4.616029 4.945917 6 7 8 9 10 6 C 0.000000 7 C 2.463193 0.000000 8 C 3.756672 2.837288 0.000000 9 H 3.916914 4.623004 2.682027 0.000000 10 H 3.399661 5.306651 4.604917 2.496782 0.000000 11 H 2.141049 4.599183 5.308555 4.309504 2.465510 12 H 1.089948 2.678513 4.625746 5.006342 4.309137 13 H 2.688815 1.085723 3.900946 5.552594 5.905882 14 H 4.622925 3.899729 1.083354 2.494268 4.792855 15 S 3.877010 2.310359 2.427093 4.492621 5.765454 16 O 5.122104 3.087165 3.111424 5.550029 7.082117 17 O 3.876111 3.089467 3.337506 4.665183 5.524069 18 H 3.438066 1.087001 2.748025 4.973072 6.027360 19 H 4.249538 2.708955 1.083759 3.698179 5.564322 11 12 13 14 15 11 H 0.000000 12 H 2.494279 0.000000 13 H 4.757125 2.452282 0.000000 14 H 5.924951 5.561214 4.947188 0.000000 15 S 5.697372 4.337852 2.901583 3.060604 0.000000 16 O 7.050802 5.489454 3.576362 3.600808 1.425572 17 O 5.353912 4.280853 3.414561 3.805573 1.424013 18 H 5.553807 3.686531 1.799532 3.779506 2.460593 19 H 6.029283 4.962927 3.744552 1.792739 2.471101 16 17 18 19 16 O 0.000000 17 O 2.569224 0.000000 18 H 2.743954 3.611350 0.000000 19 H 2.687622 3.711790 2.209959 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640519 0.617707 -0.711643 2 6 0 0.684424 -0.830698 -0.520459 3 6 0 1.863227 -1.402836 0.112480 4 6 0 2.904652 -0.622382 0.505196 5 6 0 2.847409 0.812703 0.345626 6 6 0 1.757996 1.403616 -0.214092 7 6 0 -0.516763 1.216285 -1.140211 8 6 0 -0.436642 -1.595034 -0.765681 9 1 0 1.883259 -2.484343 0.244495 10 1 0 3.801512 -1.050810 0.951039 11 1 0 3.696168 1.399170 0.695612 12 1 0 1.693339 2.486670 -0.318017 13 1 0 -0.640779 2.290608 -1.044061 14 1 0 -0.520800 -2.613986 -0.407476 15 16 0 -1.827753 0.045265 0.359047 16 8 0 -3.126672 -0.137729 -0.199146 17 8 0 -1.472767 0.417451 1.686930 18 1 0 -1.180917 0.798332 -1.892400 19 1 0 -1.161153 -1.383822 -1.543503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0182856 0.6968357 0.6447717 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 337.3532415706 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 -0.024154 0.001959 0.004439 Ang= -2.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.462775949302E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0001 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 0.003329267 -0.006288877 0.001180733 2 6 -0.006477274 -0.002536045 -0.002878248 3 6 0.004151820 0.001775090 0.002539614 4 6 -0.003658739 -0.003158265 -0.001962746 5 6 -0.003926918 0.003403066 -0.000992314 6 6 0.005367402 -0.001922599 0.001979428 7 6 -0.004245776 0.004383126 -0.002515701 8 6 0.005491363 0.005000183 0.002073053 9 1 0.000190374 0.000113714 -0.000160607 10 1 -0.000179520 -0.000059158 0.000190203 11 1 -0.000081730 0.000047553 -0.000064464 12 1 0.000243063 -0.000015219 -0.000394554 13 1 -0.001361629 0.000341367 -0.000116099 14 1 0.000552684 0.000583702 0.000672318 15 16 0.001043571 -0.000685568 0.000951523 16 8 -0.000224228 0.000508751 0.000026400 17 8 -0.000366184 -0.001253399 0.000195043 18 1 0.000295898 -0.000199595 -0.000202202 19 1 -0.000143445 -0.000037829 -0.000521378 ------------------------------------------------------------------- Cartesian Forces: Max 0.006477274 RMS 0.002437351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007255549 RMS 0.001246601 Search for a saddle point. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 21 22 23 24 25 26 27 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 --- -0.03812 -0.00793 0.00564 0.00717 0.00982 Eigenvalues --- 0.01250 0.01325 0.01598 0.01894 0.01914 Eigenvalues --- 0.02328 0.02716 0.02755 0.02782 0.03013 Eigenvalues --- 0.03257 0.04062 0.04234 0.05206 0.05339 Eigenvalues --- 0.05791 0.06304 0.06931 0.08180 0.10104 Eigenvalues --- 0.10757 0.10935 0.10972 0.11976 0.13448 Eigenvalues --- 0.14771 0.15410 0.15578 0.24104 0.24186 Eigenvalues --- 0.25845 0.25985 0.26329 0.26431 0.27675 Eigenvalues --- 0.28110 0.33652 0.40564 0.44727 0.45527 Eigenvalues --- 0.47984 0.51538 0.52884 0.56068 0.56670 Eigenvalues --- 0.73345 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D14 D21 1 -0.57872 -0.51257 -0.27751 -0.23537 0.21774 D24 A31 A24 A30 D51 1 0.19103 0.14464 0.14384 0.13227 -0.11376 RFO step: Lambda0=1.709010470D-06 Lambda=-8.53980046D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.07785000 RMS(Int)= 0.00365890 Iteration 2 RMS(Cart)= 0.00391797 RMS(Int)= 0.00072991 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00072990 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76208 -0.00173 0.00000 -0.01083 -0.01020 2.75187 R2 2.74756 0.00159 0.00000 0.01711 0.01707 2.76463 R3 2.59194 0.00604 0.00000 0.01001 0.00984 2.60178 R4 2.74988 0.00081 0.00000 0.01383 0.01395 2.76383 R5 2.60558 -0.00726 0.00000 -0.03551 -0.03477 2.57081 R6 2.56885 -0.00464 0.00000 -0.02068 -0.02064 2.54821 R7 2.05927 -0.00010 0.00000 0.00086 0.00086 2.06013 R8 2.73078 0.00108 0.00000 0.01257 0.01248 2.74325 R9 2.05857 -0.00007 0.00000 0.00036 0.00036 2.05893 R10 2.56981 -0.00486 0.00000 -0.02220 -0.02233 2.54748 R11 2.05870 -0.00007 0.00000 0.00038 0.00038 2.05907 R12 2.05970 -0.00006 0.00000 0.00058 0.00058 2.06028 R13 2.05172 0.00039 0.00000 -0.00433 -0.00433 2.04739 R14 4.36595 0.00091 0.00000 0.19230 0.19218 4.55812 R15 2.05413 -0.00001 0.00000 -0.00125 -0.00125 2.05289 R16 2.04724 -0.00053 0.00000 0.00213 0.00213 2.04938 R17 4.58654 -0.00082 0.00000 -0.07299 -0.07352 4.51302 R18 2.04801 0.00041 0.00000 0.00092 0.00092 2.04893 R19 2.69394 0.00019 0.00000 -0.00002 -0.00002 2.69392 R20 2.69099 -0.00001 0.00000 -0.00347 -0.00347 2.68752 A1 2.05759 -0.00020 0.00000 -0.00126 -0.00136 2.05624 A2 2.09287 -0.00061 0.00000 0.01499 0.01476 2.10763 A3 2.11709 0.00084 0.00000 -0.00624 -0.00684 2.11025 A4 2.06105 -0.00051 0.00000 -0.00411 -0.00471 2.05634 A5 2.09629 0.00076 0.00000 0.01962 0.02017 2.11646 A6 2.11536 -0.00027 0.00000 -0.00950 -0.01030 2.10507 A7 2.11827 0.00018 0.00000 0.00462 0.00483 2.12310 A8 2.04631 0.00003 0.00000 -0.00194 -0.00204 2.04427 A9 2.11849 -0.00021 0.00000 -0.00263 -0.00274 2.11575 A10 2.10356 0.00039 0.00000 -0.00005 -0.00004 2.10352 A11 2.12137 -0.00028 0.00000 0.00088 0.00087 2.12224 A12 2.05825 -0.00011 0.00000 -0.00081 -0.00082 2.05743 A13 2.10449 0.00025 0.00000 -0.00062 -0.00078 2.10370 A14 2.05814 -0.00004 0.00000 -0.00084 -0.00077 2.05737 A15 2.12051 -0.00021 0.00000 0.00152 0.00159 2.12211 A16 2.11962 -0.00009 0.00000 0.00356 0.00346 2.12309 A17 2.04754 0.00012 0.00000 -0.00440 -0.00436 2.04319 A18 2.11595 -0.00003 0.00000 0.00084 0.00089 2.11684 A19 2.09501 0.00143 0.00000 0.03259 0.03248 2.12749 A20 1.62564 -0.00167 0.00000 -0.01872 -0.01984 1.60580 A21 2.16995 -0.00072 0.00000 -0.00591 -0.00885 2.16110 A22 1.95978 -0.00008 0.00000 0.02746 0.02714 1.98693 A23 1.95191 -0.00045 0.00000 0.00064 0.00068 1.95258 A24 1.47812 0.00093 0.00000 -0.08438 -0.08366 1.39446 A25 2.12439 -0.00105 0.00000 -0.03788 -0.03935 2.08503 A26 1.57976 0.00126 0.00000 0.02968 0.02954 1.60929 A27 2.16900 0.00075 0.00000 0.01282 0.01106 2.18006 A28 2.02406 -0.00096 0.00000 -0.09275 -0.09365 1.93042 A29 1.94838 0.00022 0.00000 0.02861 0.03151 1.97989 A30 1.38748 0.00015 0.00000 0.05769 0.05712 1.44461 A31 1.28346 -0.00057 0.00000 -0.00288 -0.00349 1.27997 A32 1.90498 -0.00086 0.00000 -0.06818 -0.06788 1.83710 A33 1.90836 0.00150 0.00000 0.09502 0.09646 2.00482 A34 1.82765 0.00058 0.00000 0.01179 0.01168 1.83933 A35 2.05542 -0.00050 0.00000 -0.05592 -0.05585 1.99957 A36 2.24697 -0.00030 0.00000 0.01184 0.01054 2.25751 D1 -0.03737 0.00029 0.00000 0.03479 0.03502 -0.00234 D2 2.95102 0.00009 0.00000 0.07748 0.07824 3.02926 D3 -2.99237 0.00002 0.00000 -0.00867 -0.00854 -3.00091 D4 -0.00399 -0.00018 0.00000 0.03403 0.03467 0.03068 D5 0.06285 -0.00029 0.00000 -0.04297 -0.04317 0.01968 D6 -3.09086 -0.00033 0.00000 -0.04354 -0.04356 -3.13441 D7 3.01513 -0.00019 0.00000 0.00352 0.00290 3.01803 D8 -0.13858 -0.00023 0.00000 0.00295 0.00251 -0.13607 D9 2.86952 -0.00032 0.00000 -0.03329 -0.03317 2.83635 D10 0.80889 0.00039 0.00000 -0.06586 -0.06486 0.74404 D11 -0.68709 0.00040 0.00000 0.04909 0.04929 -0.63781 D12 -0.07899 -0.00048 0.00000 -0.07891 -0.07878 -0.15777 D13 -2.13962 0.00023 0.00000 -0.11148 -0.11047 -2.25009 D14 2.64758 0.00024 0.00000 0.00347 0.00367 2.65125 D15 -0.01192 -0.00009 0.00000 -0.00858 -0.00895 -0.02087 D16 -3.13732 -0.00001 0.00000 -0.01289 -0.01308 3.13279 D17 -2.99854 0.00001 0.00000 -0.05445 -0.05467 -3.05321 D18 0.15924 0.00010 0.00000 -0.05875 -0.05880 0.10044 D19 -2.87166 0.00007 0.00000 0.06919 0.06875 -2.80292 D20 -0.75361 -0.00060 0.00000 -0.03863 -0.03817 -0.79177 D21 0.60101 0.00035 0.00000 0.05050 0.05096 0.65198 D22 0.11186 -0.00015 0.00000 0.11382 0.11376 0.22563 D23 2.22992 -0.00082 0.00000 0.00601 0.00685 2.23677 D24 -2.69864 0.00013 0.00000 0.09513 0.09598 -2.60267 D25 0.03846 -0.00007 0.00000 -0.01141 -0.01135 0.02711 D26 -3.10792 -0.00007 0.00000 -0.00744 -0.00733 -3.11526 D27 -3.11999 -0.00015 0.00000 -0.00691 -0.00704 -3.12704 D28 0.01681 -0.00016 0.00000 -0.00294 -0.00303 0.01378 D29 -0.01361 0.00007 0.00000 0.00419 0.00432 -0.00929 D30 3.11769 0.00012 0.00000 0.01034 0.01031 3.12800 D31 3.13261 0.00008 0.00000 0.00036 0.00044 3.13305 D32 -0.01928 0.00012 0.00000 0.00651 0.00643 -0.01284 D33 -0.03825 0.00011 0.00000 0.02384 0.02373 -0.01452 D34 3.11593 0.00015 0.00000 0.02447 0.02417 3.14010 D35 3.11401 0.00007 0.00000 0.01748 0.01753 3.13154 D36 -0.01499 0.00011 0.00000 0.01811 0.01797 0.00297 D37 -0.86897 0.00096 0.00000 0.04006 0.03965 -0.82932 D38 -2.61852 0.00030 0.00000 0.01194 0.01152 -2.60701 D39 1.12551 0.00004 0.00000 -0.03642 -0.03754 1.08797 D40 -3.03931 0.00026 0.00000 0.00355 0.00378 -3.03553 D41 1.49433 -0.00041 0.00000 -0.02457 -0.02436 1.46997 D42 -1.04482 -0.00067 0.00000 -0.07293 -0.07342 -1.11824 D43 1.29878 0.00037 0.00000 0.03525 0.03646 1.33524 D44 -0.45077 -0.00030 0.00000 0.00713 0.00833 -0.44244 D45 -2.98992 -0.00055 0.00000 -0.04122 -0.04073 -3.03065 D46 0.86175 0.00153 0.00000 -0.01872 -0.01877 0.84299 D47 2.71218 0.00038 0.00000 -0.09424 -0.09444 2.61774 D48 -0.94595 0.00000 0.00000 -0.13594 -0.13497 -1.08092 D49 3.06260 0.00072 0.00000 -0.07896 -0.07795 2.98465 D50 -1.37016 -0.00043 0.00000 -0.15448 -0.15363 -1.52379 D51 1.25489 -0.00081 0.00000 -0.19619 -0.19416 1.06074 D52 -1.31690 0.00106 0.00000 -0.01852 -0.02032 -1.33722 D53 0.53352 -0.00010 0.00000 -0.09404 -0.09599 0.43753 D54 -3.12461 -0.00048 0.00000 -0.13575 -0.13652 3.02205 Item Value Threshold Converged? Maximum Force 0.007256 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.494044 0.001800 NO RMS Displacement 0.077935 0.001200 NO Predicted change in Energy=-2.680717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917425 0.781590 -0.350470 2 6 0 0.890997 -0.671973 -0.434475 3 6 0 2.084875 -1.402056 -0.009387 4 6 0 3.188928 -0.761068 0.424806 5 6 0 3.212798 0.687584 0.515209 6 6 0 2.135401 1.414029 0.156353 7 6 0 -0.222042 1.520749 -0.575946 8 6 0 -0.245714 -1.339173 -0.771317 9 1 0 2.049760 -2.490033 -0.069033 10 1 0 4.086320 -1.304761 0.718376 11 1 0 4.122766 1.160145 0.883862 12 1 0 2.139414 2.502381 0.220591 13 1 0 -0.307728 2.552437 -0.256419 14 1 0 -0.338842 -2.391616 -0.526788 15 16 0 -1.572313 -0.012430 0.706294 16 8 0 -2.866273 0.038431 0.110219 17 8 0 -1.215423 -0.119797 2.078768 18 1 0 -0.973330 1.262820 -1.317010 19 1 0 -0.969578 -1.001008 -1.504293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456228 0.000000 3 C 2.499518 1.462555 0.000000 4 C 2.853169 2.454952 1.348452 0.000000 5 C 2.454990 2.853254 2.431873 1.451666 0.000000 6 C 1.462982 2.499805 2.821411 2.431673 1.348067 7 C 1.376801 2.463108 3.766384 4.224087 3.699042 8 C 2.455125 1.360416 2.452782 3.682620 4.210012 9 H 3.473457 2.186692 1.090176 2.128592 3.433839 10 H 3.941724 3.455369 2.131874 1.089540 2.184892 11 H 3.455589 3.941954 3.393490 2.184913 1.089615 12 H 2.186434 3.473353 3.911585 3.434135 2.128953 13 H 2.155399 3.444629 4.628562 4.865181 4.057978 14 H 3.417387 2.116175 2.668583 4.001173 4.814705 15 S 2.818867 2.793609 3.977221 4.827951 4.839817 16 O 3.883411 3.862440 5.157826 6.115850 6.127032 17 O 3.355999 3.325401 4.110541 4.748171 4.765052 18 H 2.177323 2.828075 4.261932 4.945143 4.605605 19 H 2.840729 2.171293 3.424218 4.590443 4.941863 6 7 8 9 10 6 C 0.000000 7 C 2.470868 0.000000 8 C 3.756382 2.866685 0.000000 9 H 3.911500 4.637286 2.662120 0.000000 10 H 3.393195 5.312321 4.581145 2.484444 0.000000 11 H 2.131513 4.597656 5.298097 4.304552 2.470724 12 H 1.090254 2.678535 4.629283 5.001612 4.304946 13 H 2.726762 1.083430 3.926015 5.569503 5.927550 14 H 4.590370 3.914417 1.084484 2.434059 4.723743 15 S 4.010532 2.412055 2.388189 4.456350 5.804342 16 O 5.187595 3.108061 3.089049 5.531061 7.107219 17 O 4.156479 3.275012 3.248107 4.570830 5.600293 18 H 3.443526 1.086341 2.756369 4.977994 6.027879 19 H 4.269783 2.789246 1.084245 3.659723 5.531241 11 12 13 14 15 11 H 0.000000 12 H 2.484998 0.000000 13 H 4.782049 2.493701 0.000000 14 H 5.874597 5.536383 4.951538 0.000000 15 S 5.817250 4.509668 3.017373 2.949995 0.000000 16 O 7.120634 5.580334 3.605662 3.563540 1.425561 17 O 5.618035 4.645812 3.663037 3.566298 1.422175 18 H 5.551989 3.686449 1.797496 3.792352 2.465523 19 H 6.025433 4.991472 3.823899 1.813046 2.495450 16 17 18 19 16 O 0.000000 17 O 2.574010 0.000000 18 H 2.668209 3.674445 0.000000 19 H 2.698987 3.698012 2.271565 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682442 0.750456 -0.573917 2 6 0 0.663364 -0.705409 -0.600231 3 6 0 1.828507 -1.412985 -0.070283 4 6 0 2.901623 -0.750608 0.407213 5 6 0 2.917745 0.700599 0.439942 6 6 0 1.864604 1.407680 -0.016364 7 6 0 -0.441205 1.475401 -0.901715 8 6 0 -0.448547 -1.390159 -0.981679 9 1 0 1.798717 -2.502614 -0.087738 10 1 0 3.779072 -1.278439 0.779469 11 1 0 3.801597 1.191272 0.846523 12 1 0 1.863061 2.497749 0.003665 13 1 0 -0.548547 2.518845 -0.630565 14 1 0 -0.555769 -2.432187 -0.700991 15 16 0 -1.868851 -0.009844 0.352830 16 8 0 -3.122019 0.011753 -0.326381 17 8 0 -1.600504 -0.060112 1.748554 18 1 0 -1.143121 1.184715 -1.678216 19 1 0 -1.124398 -1.084810 -1.772613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0241690 0.6788140 0.6308674 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 336.2999562178 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995674 -0.092339 0.006618 0.007957 Ang= -10.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.510748914792E-02 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 1.0001 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 -0.004599440 0.010535366 -0.001382208 2 6 0.011665191 0.002294654 -0.002311840 3 6 -0.004909262 -0.002423955 0.001975748 4 6 0.004535398 0.003141056 0.001924793 5 6 0.004792127 -0.003704663 0.001498036 6 6 -0.006988240 0.002966882 0.000368760 7 6 0.006364534 -0.004851311 -0.001325553 8 6 -0.007707994 -0.006323521 -0.000338906 9 1 -0.000385959 -0.000146766 -0.000555943 10 1 0.000396277 0.000404715 0.000113939 11 1 0.000498015 -0.000429093 -0.000263060 12 1 -0.000559841 0.000135417 -0.000266448 13 1 0.001135963 -0.000416456 -0.000417849 14 1 -0.001852038 -0.001931630 -0.003438462 15 16 -0.001434800 0.000515702 0.002077330 16 8 0.000151412 -0.000044022 0.000404903 17 8 0.000422724 -0.000060937 -0.000251402 18 1 -0.000179169 -0.000155414 0.000966012 19 1 -0.001344898 0.000493978 0.001222151 ------------------------------------------------------------------- Cartesian Forces: Max 0.011665191 RMS 0.003363214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012086872 RMS 0.001885200 Search for a saddle point. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 21 22 23 24 25 26 27 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 --- -0.04013 0.00264 0.00505 0.00696 0.00934 Eigenvalues --- 0.01247 0.01431 0.01653 0.01909 0.02112 Eigenvalues --- 0.02426 0.02716 0.02756 0.02783 0.03020 Eigenvalues --- 0.03290 0.04044 0.04229 0.05199 0.05249 Eigenvalues --- 0.05763 0.06211 0.06947 0.08065 0.10084 Eigenvalues --- 0.10758 0.10938 0.10972 0.12139 0.13390 Eigenvalues --- 0.14871 0.15418 0.15649 0.24100 0.24191 Eigenvalues --- 0.25847 0.25992 0.26331 0.26441 0.27678 Eigenvalues --- 0.28110 0.33814 0.40651 0.44727 0.46306 Eigenvalues --- 0.47980 0.51581 0.52922 0.56310 0.56994 Eigenvalues --- 0.73451 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.59143 -0.52923 -0.26744 0.21876 -0.21235 D24 A24 A31 A30 D44 1 0.16265 0.15459 0.14056 0.13350 -0.11167 RFO step: Lambda0=1.806298220D-04 Lambda=-2.26025237D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06733239 RMS(Int)= 0.00214245 Iteration 2 RMS(Cart)= 0.00253158 RMS(Int)= 0.00026276 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00026275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75187 0.00399 0.00000 0.00587 0.00597 2.75784 R2 2.76463 -0.00150 0.00000 -0.00830 -0.00826 2.75638 R3 2.60178 -0.00808 0.00000 -0.00407 -0.00418 2.59760 R4 2.76383 0.00045 0.00000 -0.00876 -0.00864 2.75519 R5 2.57081 0.01209 0.00000 0.01994 0.01997 2.59078 R6 2.54821 0.00599 0.00000 0.00913 0.00908 2.55728 R7 2.06013 0.00019 0.00000 -0.00045 -0.00045 2.05969 R8 2.74325 -0.00063 0.00000 -0.00508 -0.00525 2.73800 R9 2.05893 0.00016 0.00000 0.00006 0.00006 2.05899 R10 2.54748 0.00653 0.00000 0.00957 0.00945 2.55692 R11 2.05907 0.00014 0.00000 -0.00008 -0.00008 2.05900 R12 2.06028 0.00012 0.00000 -0.00061 -0.00061 2.05967 R13 2.04739 -0.00061 0.00000 0.00027 0.00027 2.04765 R14 4.55812 0.00155 0.00000 -0.04247 -0.04259 4.51554 R15 2.05289 -0.00050 0.00000 -0.00054 -0.00054 2.05234 R16 2.04938 0.00126 0.00000 -0.00157 -0.00157 2.04781 R17 4.51302 0.00131 0.00000 -0.05328 -0.05307 4.45995 R18 2.04893 0.00023 0.00000 0.00466 0.00466 2.05359 R19 2.69392 -0.00031 0.00000 0.00068 0.00068 2.69460 R20 2.68752 -0.00013 0.00000 0.00393 0.00393 2.69145 A1 2.05624 0.00044 0.00000 0.00187 0.00200 2.05823 A2 2.10763 0.00115 0.00000 -0.01592 -0.01624 2.09139 A3 2.11025 -0.00165 0.00000 0.00964 0.00928 2.11953 A4 2.05634 0.00023 0.00000 0.00304 0.00263 2.05897 A5 2.11646 -0.00204 0.00000 -0.02340 -0.02407 2.09239 A6 2.10507 0.00171 0.00000 0.01338 0.01214 2.11720 A7 2.12310 -0.00035 0.00000 -0.00384 -0.00357 2.11953 A8 2.04427 -0.00039 0.00000 0.00005 -0.00009 2.04418 A9 2.11575 0.00074 0.00000 0.00376 0.00363 2.11938 A10 2.10352 -0.00021 0.00000 0.00131 0.00127 2.10479 A11 2.12224 0.00067 0.00000 0.00074 0.00076 2.12300 A12 2.05743 -0.00047 0.00000 -0.00205 -0.00204 2.05539 A13 2.10370 -0.00007 0.00000 0.00123 0.00112 2.10482 A14 2.05737 -0.00055 0.00000 -0.00208 -0.00202 2.05535 A15 2.12211 0.00062 0.00000 0.00085 0.00091 2.12301 A16 2.12309 -0.00006 0.00000 -0.00352 -0.00343 2.11965 A17 2.04319 -0.00061 0.00000 0.00062 0.00057 2.04376 A18 2.11684 0.00067 0.00000 0.00285 0.00280 2.11964 A19 2.12749 -0.00212 0.00000 -0.00486 -0.00504 2.12245 A20 1.60580 0.00123 0.00000 -0.01821 -0.01873 1.58707 A21 2.16110 0.00179 0.00000 0.00450 0.00469 2.16579 A22 1.98693 -0.00011 0.00000 -0.00335 -0.00298 1.98394 A23 1.95258 0.00031 0.00000 -0.00358 -0.00364 1.94894 A24 1.39446 -0.00044 0.00000 0.03984 0.03970 1.43416 A25 2.08503 0.00210 0.00000 0.03214 0.03162 2.11666 A26 1.60929 -0.00210 0.00000 -0.01098 -0.01116 1.59813 A27 2.18006 -0.00067 0.00000 -0.02013 -0.02014 2.15992 A28 1.93042 0.00128 0.00000 0.03360 0.03343 1.96385 A29 1.97989 -0.00129 0.00000 -0.02455 -0.02492 1.95497 A30 1.44461 0.00020 0.00000 0.01447 0.01427 1.45888 A31 1.27997 0.00064 0.00000 -0.00460 -0.00539 1.27458 A32 1.83710 0.00006 0.00000 0.03722 0.03708 1.87417 A33 2.00482 -0.00036 0.00000 -0.01449 -0.01444 1.99038 A34 1.83933 -0.00094 0.00000 0.03296 0.03282 1.87215 A35 1.99957 0.00060 0.00000 -0.02363 -0.02348 1.97609 A36 2.25751 0.00017 0.00000 -0.01777 -0.01771 2.23980 D1 -0.00234 0.00005 0.00000 0.00861 0.00854 0.00620 D2 3.02926 -0.00090 0.00000 -0.06237 -0.06191 2.96734 D3 -3.00091 0.00067 0.00000 0.04237 0.04213 -2.95878 D4 0.03068 -0.00028 0.00000 -0.02862 -0.02832 0.00236 D5 0.01968 0.00039 0.00000 -0.00365 -0.00340 0.01629 D6 -3.13441 0.00005 0.00000 -0.00819 -0.00804 3.14073 D7 3.01803 0.00001 0.00000 -0.03965 -0.03976 2.97827 D8 -0.13607 -0.00033 0.00000 -0.04420 -0.04441 -0.18047 D9 2.83635 0.00036 0.00000 0.02618 0.02601 2.86236 D10 0.74404 0.00043 0.00000 0.04571 0.04516 0.78920 D11 -0.63781 0.00029 0.00000 0.01033 0.01030 -0.62750 D12 -0.15777 0.00081 0.00000 0.06171 0.06151 -0.09627 D13 -2.25009 0.00089 0.00000 0.08124 0.08066 -2.16943 D14 2.65125 0.00075 0.00000 0.04586 0.04580 2.69705 D15 -0.02087 -0.00043 0.00000 -0.00359 -0.00374 -0.02460 D16 3.13279 -0.00018 0.00000 -0.00098 -0.00123 3.13156 D17 -3.05321 0.00076 0.00000 0.06934 0.07016 -2.98305 D18 0.10044 0.00102 0.00000 0.07194 0.07267 0.17311 D19 -2.80292 -0.00083 0.00000 -0.05639 -0.05647 -2.85939 D20 -0.79177 -0.00001 0.00000 -0.01357 -0.01329 -0.80507 D21 0.65198 -0.00119 0.00000 -0.00256 -0.00261 0.64937 D22 0.22563 -0.00191 0.00000 -0.13008 -0.13002 0.09561 D23 2.23677 -0.00109 0.00000 -0.08725 -0.08684 2.14993 D24 -2.60267 -0.00227 0.00000 -0.07625 -0.07616 -2.67882 D25 0.02711 0.00037 0.00000 -0.00659 -0.00635 0.02076 D26 -3.11526 0.00030 0.00000 -0.01044 -0.01040 -3.12566 D27 -3.12704 0.00010 0.00000 -0.00932 -0.00899 -3.13603 D28 0.01378 0.00003 0.00000 -0.01318 -0.01304 0.00073 D29 -0.00929 0.00007 0.00000 0.01187 0.01181 0.00252 D30 3.12800 0.00006 0.00000 0.01298 0.01285 3.14085 D31 3.13305 0.00013 0.00000 0.01558 0.01571 -3.13443 D32 -0.01284 0.00013 0.00000 0.01669 0.01674 0.00390 D33 -0.01452 -0.00045 0.00000 -0.00651 -0.00668 -0.02120 D34 3.14010 -0.00009 0.00000 -0.00175 -0.00181 3.13829 D35 3.13154 -0.00044 0.00000 -0.00765 -0.00775 3.12379 D36 0.00297 -0.00008 0.00000 -0.00290 -0.00288 0.00009 D37 -0.82932 -0.00256 0.00000 -0.05128 -0.05145 -0.88077 D38 -2.60701 -0.00169 0.00000 -0.07617 -0.07626 -2.68327 D39 1.08797 -0.00160 0.00000 -0.07715 -0.07721 1.01076 D40 -3.03553 -0.00078 0.00000 -0.03396 -0.03409 -3.06962 D41 1.46997 0.00009 0.00000 -0.05885 -0.05891 1.41106 D42 -1.11824 0.00019 0.00000 -0.05984 -0.05985 -1.17810 D43 1.33524 -0.00094 0.00000 -0.04632 -0.04646 1.28878 D44 -0.44244 -0.00007 0.00000 -0.07121 -0.07128 -0.51372 D45 -3.03065 0.00002 0.00000 -0.07219 -0.07222 -3.10288 D46 0.84299 -0.00083 0.00000 0.03986 0.04001 0.88300 D47 2.61774 -0.00039 0.00000 0.07034 0.07042 2.68817 D48 -1.08092 -0.00058 0.00000 0.05412 0.05413 -1.02679 D49 2.98465 0.00087 0.00000 0.07988 0.07999 3.06464 D50 -1.52379 0.00131 0.00000 0.11037 0.11040 -1.41338 D51 1.06074 0.00112 0.00000 0.09414 0.09411 1.15485 D52 -1.33722 -0.00041 0.00000 0.05937 0.05955 -1.27768 D53 0.43753 0.00003 0.00000 0.08985 0.08996 0.52749 D54 3.02205 -0.00016 0.00000 0.07363 0.07367 3.09572 Item Value Threshold Converged? Maximum Force 0.012087 0.000450 NO RMS Force 0.001885 0.000300 NO Maximum Displacement 0.389964 0.001800 NO RMS Displacement 0.067392 0.001200 NO Predicted change in Energy=-1.231135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921963 0.783568 -0.396888 2 6 0 0.901735 -0.672877 -0.487291 3 6 0 2.070662 -1.403763 -0.012815 4 6 0 3.157573 -0.759179 0.471374 5 6 0 3.180278 0.687049 0.556173 6 6 0 2.114005 1.417268 0.155385 7 6 0 -0.229012 1.498942 -0.627086 8 6 0 -0.263830 -1.321521 -0.804019 9 1 0 2.036902 -2.491234 -0.077890 10 1 0 4.038568 -1.301563 0.813180 11 1 0 4.078652 1.158091 0.953935 12 1 0 2.114972 2.505517 0.215888 13 1 0 -0.322930 2.535758 -0.326557 14 1 0 -0.381597 -2.384443 -0.629003 15 16 0 -1.486149 -0.011575 0.732232 16 8 0 -2.836314 0.027008 0.275273 17 8 0 -1.009063 -0.123013 2.069571 18 1 0 -0.978532 1.225589 -1.363977 19 1 0 -0.990442 -0.943369 -1.518146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459388 0.000000 3 C 2.500287 1.457982 0.000000 4 C 2.851648 2.452609 1.353256 0.000000 5 C 2.453085 2.851310 2.434438 1.448889 0.000000 6 C 1.458611 2.500268 2.826373 2.434297 1.353066 7 C 1.374589 2.452535 3.753868 4.216003 3.698990 8 C 2.450155 1.370984 2.466297 3.694435 4.212641 9 H 3.474072 2.182346 1.089939 2.134856 3.436688 10 H 3.940211 3.453432 2.136672 1.089571 2.181122 11 H 3.453936 3.939845 3.395545 2.181095 1.089574 12 H 2.182630 3.473988 3.916215 3.436645 2.134829 13 H 2.150553 3.438165 4.620340 4.858724 4.058251 14 H 3.433575 2.143940 2.712009 4.046978 4.850325 15 S 2.775999 2.761621 3.891553 4.710744 4.721717 16 O 3.892149 3.878705 5.119425 6.048406 6.059202 17 O 3.261007 3.238988 3.932093 4.507748 4.527377 18 H 2.177734 2.812144 4.246965 4.941172 4.612234 19 H 2.810128 2.171672 3.442142 4.604143 4.935176 6 7 8 9 10 6 C 0.000000 7 C 2.471571 0.000000 8 C 3.751736 2.826221 0.000000 9 H 3.916216 4.621416 2.681205 0.000000 10 H 3.395390 5.303719 4.596342 2.493188 0.000000 11 H 2.136514 4.601280 5.300568 4.307085 2.464004 12 H 1.089930 2.686645 4.620079 5.005989 4.307068 13 H 2.724325 1.083571 3.887167 5.558893 5.920025 14 H 4.614791 3.886382 1.083653 2.482794 4.773927 15 S 3.916051 2.389519 2.360104 4.383708 5.673898 16 O 5.143234 3.127117 3.098560 5.496771 7.022709 17 O 3.973679 3.242094 3.201454 4.415649 5.333486 18 H 3.450940 1.086053 2.704093 4.955970 6.024766 19 H 4.243925 2.708993 1.086711 3.692565 5.554667 11 12 13 14 15 11 H 0.000000 12 H 2.493253 0.000000 13 H 4.786601 2.497705 0.000000 14 H 5.911773 5.555034 4.929837 0.000000 15 S 5.690719 4.423849 2.993831 2.950169 0.000000 16 O 7.039650 5.537306 3.601822 3.557871 1.425919 17 O 5.363834 4.483849 3.644348 3.576322 1.424256 18 H 5.563486 3.701886 1.795159 3.732137 2.486432 19 H 6.018557 4.954320 3.737617 1.799434 2.485592 16 17 18 19 16 O 0.000000 17 O 2.565318 0.000000 18 H 2.752287 3.689025 0.000000 19 H 2.750495 3.680359 2.174463 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664022 0.752665 -0.630337 2 6 0 0.650482 -0.706189 -0.667390 3 6 0 1.787011 -1.415419 -0.092057 4 6 0 2.840267 -0.750020 0.436336 5 6 0 2.856644 0.698423 0.468341 6 6 0 1.817835 1.410036 -0.026906 7 6 0 -0.470245 1.455543 -0.960334 8 6 0 -0.492000 -1.369643 -1.033669 9 1 0 1.758128 -2.504654 -0.118499 10 1 0 3.697852 -1.276676 0.853883 11 1 0 3.727394 1.186621 0.904952 12 1 0 1.814285 2.499781 -0.007153 13 1 0 -0.583842 2.502546 -0.705372 14 1 0 -0.620125 -2.425658 -0.826978 15 16 0 -1.811061 -0.007049 0.371146 16 8 0 -3.129174 0.010474 -0.172470 17 8 0 -1.420631 -0.067193 1.739521 18 1 0 -1.170819 1.152712 -1.732991 19 1 0 -1.171554 -1.020508 -1.806490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9999987 0.7008360 0.6549424 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 337.6558042830 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.001096 -0.008167 0.000076 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.404108207067E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0001 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 -0.001601688 0.002605052 -0.000213579 2 6 0.002690995 0.000250361 0.000749124 3 6 -0.000918444 -0.000726258 -0.000105156 4 6 0.001215522 0.000690914 0.000575713 5 6 0.001279132 -0.000861203 0.000394063 6 6 -0.001678288 0.000930300 -0.000482644 7 6 0.001754017 -0.000991913 -0.000304360 8 6 -0.002071180 -0.001482209 -0.001729141 9 1 -0.000062729 -0.000058597 -0.000051240 10 1 0.000106223 0.000051137 -0.000052503 11 1 0.000074928 -0.000052086 0.000014367 12 1 -0.000140912 0.000040790 0.000046157 13 1 0.000488288 -0.000152530 0.000141162 14 1 -0.000129648 -0.000329443 -0.000262537 15 16 -0.001073449 0.000155314 0.001005510 16 8 0.000280049 0.000093358 -0.000331418 17 8 0.000275657 0.000131219 -0.000219376 18 1 0.000017044 -0.000039780 0.000358674 19 1 -0.000505517 -0.000254426 0.000467183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690995 RMS 0.000885938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003226497 RMS 0.000503913 Search for a saddle point. Step number 31 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 20 21 22 23 24 25 26 27 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 --- -0.04245 0.00429 0.00636 0.00704 0.00936 Eigenvalues --- 0.01250 0.01352 0.01744 0.01901 0.02075 Eigenvalues --- 0.02389 0.02718 0.02743 0.02796 0.03024 Eigenvalues --- 0.03221 0.04029 0.04173 0.05028 0.05256 Eigenvalues --- 0.05379 0.06228 0.06995 0.08033 0.10079 Eigenvalues --- 0.10756 0.10936 0.10972 0.11941 0.13471 Eigenvalues --- 0.14732 0.15408 0.15572 0.24101 0.24196 Eigenvalues --- 0.25853 0.26030 0.26332 0.26431 0.27676 Eigenvalues --- 0.28110 0.34220 0.40838 0.44726 0.46776 Eigenvalues --- 0.47979 0.51556 0.52892 0.56620 0.57161 Eigenvalues --- 0.73634 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D14 D21 1 -0.59984 -0.49959 -0.29594 -0.23136 0.20635 D24 A24 A31 A30 D44 1 0.15740 0.14950 0.14215 0.12008 -0.10897 RFO step: Lambda0=2.143739290D-05 Lambda=-9.94434288D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01165807 RMS(Int)= 0.00005449 Iteration 2 RMS(Cart)= 0.00006303 RMS(Int)= 0.00002224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75784 0.00125 0.00000 0.00132 0.00133 2.75918 R2 2.75638 -0.00034 0.00000 -0.00237 -0.00237 2.75400 R3 2.59760 -0.00218 0.00000 -0.00066 -0.00064 2.59695 R4 2.75519 0.00036 0.00000 -0.00141 -0.00141 2.75378 R5 2.59078 0.00323 0.00000 0.00660 0.00660 2.59739 R6 2.55728 0.00158 0.00000 0.00298 0.00298 2.56026 R7 2.05969 0.00006 0.00000 -0.00010 -0.00010 2.05959 R8 2.73800 0.00003 0.00000 -0.00183 -0.00182 2.73618 R9 2.05899 0.00004 0.00000 -0.00007 -0.00007 2.05892 R10 2.55692 0.00173 0.00000 0.00333 0.00333 2.56025 R11 2.05900 0.00004 0.00000 -0.00006 -0.00006 2.05894 R12 2.05967 0.00004 0.00000 -0.00008 -0.00008 2.05959 R13 2.04765 -0.00015 0.00000 0.00086 0.00086 2.04852 R14 4.51554 0.00028 0.00000 -0.03944 -0.03946 4.47608 R15 2.05234 -0.00025 0.00000 -0.00056 -0.00056 2.05179 R16 2.04781 0.00029 0.00000 0.00081 0.00081 2.04862 R17 4.45995 0.00073 0.00000 0.01286 0.01286 4.47281 R18 2.05359 -0.00006 0.00000 -0.00168 -0.00168 2.05191 R19 2.69460 -0.00016 0.00000 -0.00023 -0.00023 2.69436 R20 2.69145 -0.00012 0.00000 -0.00040 -0.00040 2.69105 A1 2.05823 0.00011 0.00000 0.00061 0.00059 2.05882 A2 2.09139 0.00046 0.00000 0.00048 0.00049 2.09188 A3 2.11953 -0.00058 0.00000 -0.00162 -0.00161 2.11792 A4 2.05897 0.00003 0.00000 0.00019 0.00019 2.05916 A5 2.09239 -0.00062 0.00000 -0.00170 -0.00171 2.09068 A6 2.11720 0.00059 0.00000 0.00168 0.00169 2.11889 A7 2.11953 -0.00010 0.00000 -0.00046 -0.00047 2.11906 A8 2.04418 -0.00003 0.00000 0.00047 0.00047 2.04465 A9 2.11938 0.00013 0.00000 -0.00005 -0.00005 2.11933 A10 2.10479 -0.00006 0.00000 -0.00002 -0.00002 2.10477 A11 2.12300 0.00011 0.00000 -0.00045 -0.00045 2.12255 A12 2.05539 -0.00005 0.00000 0.00046 0.00047 2.05586 A13 2.10482 0.00001 0.00000 0.00005 0.00005 2.10486 A14 2.05535 -0.00009 0.00000 0.00046 0.00046 2.05581 A15 2.12301 0.00008 0.00000 -0.00052 -0.00052 2.12250 A16 2.11965 0.00000 0.00000 -0.00053 -0.00054 2.11911 A17 2.04376 -0.00012 0.00000 0.00086 0.00086 2.04462 A18 2.11964 0.00011 0.00000 -0.00032 -0.00031 2.11933 A19 2.12245 -0.00058 0.00000 -0.00767 -0.00767 2.11478 A20 1.58707 0.00043 0.00000 0.00685 0.00685 1.59391 A21 2.16579 0.00036 0.00000 0.00168 0.00158 2.16737 A22 1.98394 0.00001 0.00000 -0.00570 -0.00569 1.97825 A23 1.94894 0.00021 0.00000 0.00223 0.00224 1.95119 A24 1.43416 -0.00032 0.00000 0.01140 0.01138 1.44554 A25 2.11666 0.00029 0.00000 -0.00219 -0.00218 2.11447 A26 1.59813 -0.00052 0.00000 -0.00336 -0.00336 1.59477 A27 2.15992 0.00006 0.00000 0.00704 0.00697 2.16689 A28 1.96385 0.00033 0.00000 0.01342 0.01341 1.97726 A29 1.95497 -0.00025 0.00000 -0.00355 -0.00349 1.95147 A30 1.45888 -0.00008 0.00000 -0.01195 -0.01186 1.44703 A31 1.27458 0.00023 0.00000 0.00491 0.00489 1.27947 A32 1.87417 -0.00001 0.00000 -0.00570 -0.00570 1.86848 A33 1.99038 -0.00041 0.00000 -0.00591 -0.00595 1.98443 A34 1.87215 -0.00032 0.00000 -0.00192 -0.00190 1.87025 A35 1.97609 0.00004 0.00000 0.00582 0.00584 1.98193 A36 2.23980 0.00038 0.00000 0.00334 0.00327 2.24306 D1 0.00620 -0.00005 0.00000 -0.00669 -0.00670 -0.00050 D2 2.96734 0.00001 0.00000 -0.00545 -0.00546 2.96188 D3 -2.95878 0.00002 0.00000 -0.00326 -0.00328 -2.96206 D4 0.00236 0.00008 0.00000 -0.00202 -0.00204 0.00033 D5 0.01629 0.00010 0.00000 0.00974 0.00975 0.02603 D6 3.14073 0.00005 0.00000 0.01031 0.01031 -3.13214 D7 2.97827 0.00014 0.00000 0.00648 0.00650 2.98476 D8 -0.18047 0.00009 0.00000 0.00705 0.00706 -0.17341 D9 2.86236 0.00006 0.00000 -0.00176 -0.00176 2.86060 D10 0.78920 -0.00005 0.00000 0.00310 0.00310 0.79230 D11 -0.62750 0.00006 0.00000 -0.01522 -0.01523 -0.64273 D12 -0.09627 0.00006 0.00000 0.00155 0.00154 -0.09472 D13 -2.16943 -0.00005 0.00000 0.00641 0.00641 -2.16302 D14 2.69705 0.00007 0.00000 -0.01191 -0.01192 2.68513 D15 -0.02460 -0.00003 0.00000 -0.00089 -0.00088 -0.02549 D16 3.13156 0.00001 0.00000 0.00237 0.00237 3.13393 D17 -2.98305 0.00004 0.00000 -0.00178 -0.00177 -2.98483 D18 0.17311 0.00008 0.00000 0.00148 0.00148 0.17459 D19 -2.85939 -0.00006 0.00000 -0.00166 -0.00166 -2.86105 D20 -0.80507 0.00008 0.00000 0.01162 0.01160 -0.79347 D21 0.64937 -0.00037 0.00000 -0.00537 -0.00539 0.64397 D22 0.09561 -0.00006 0.00000 -0.00055 -0.00055 0.09505 D23 2.14993 0.00007 0.00000 0.01272 0.01270 2.16263 D24 -2.67882 -0.00038 0.00000 -0.00426 -0.00429 -2.68311 D25 0.02076 0.00007 0.00000 0.00588 0.00588 0.02664 D26 -3.12566 0.00008 0.00000 0.00613 0.00613 -3.11953 D27 -3.13603 0.00003 0.00000 0.00249 0.00249 -3.13354 D28 0.00073 0.00003 0.00000 0.00274 0.00274 0.00348 D29 0.00252 -0.00003 0.00000 -0.00298 -0.00298 -0.00046 D30 3.14085 -0.00003 0.00000 -0.00474 -0.00474 3.13610 D31 -3.13443 -0.00003 0.00000 -0.00322 -0.00322 -3.13765 D32 0.00390 -0.00003 0.00000 -0.00498 -0.00498 -0.00108 D33 -0.02120 -0.00006 0.00000 -0.00503 -0.00503 -0.02622 D34 3.13829 -0.00001 0.00000 -0.00564 -0.00563 3.13266 D35 3.12379 -0.00006 0.00000 -0.00319 -0.00320 3.12059 D36 0.00009 -0.00001 0.00000 -0.00380 -0.00380 -0.00371 D37 -0.88077 -0.00050 0.00000 0.00156 0.00155 -0.87922 D38 -2.68327 -0.00021 0.00000 0.00103 0.00103 -2.68224 D39 1.01076 -0.00030 0.00000 0.01084 0.01080 1.02156 D40 -3.06962 -0.00008 0.00000 0.00844 0.00844 -3.06118 D41 1.41106 0.00021 0.00000 0.00791 0.00792 1.41898 D42 -1.17810 0.00012 0.00000 0.01772 0.01769 -1.16040 D43 1.28878 -0.00017 0.00000 0.00135 0.00139 1.29017 D44 -0.51372 0.00012 0.00000 0.00082 0.00087 -0.51285 D45 -3.10288 0.00002 0.00000 0.01063 0.01065 -3.09223 D46 0.88300 -0.00034 0.00000 -0.00332 -0.00332 0.87968 D47 2.68817 -0.00021 0.00000 -0.00777 -0.00778 2.68038 D48 -1.02679 0.00005 0.00000 0.00249 0.00250 -1.02429 D49 3.06464 -0.00017 0.00000 -0.00322 -0.00320 3.06143 D50 -1.41338 -0.00005 0.00000 -0.00767 -0.00767 -1.42105 D51 1.15485 0.00021 0.00000 0.00259 0.00262 1.15747 D52 -1.27768 -0.00046 0.00000 -0.01131 -0.01135 -1.28903 D53 0.52749 -0.00034 0.00000 -0.01576 -0.01581 0.51168 D54 3.09572 -0.00008 0.00000 -0.00550 -0.00553 3.09019 Item Value Threshold Converged? Maximum Force 0.003226 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.057998 0.001800 NO RMS Displacement 0.011660 0.001200 NO Predicted change in Energy=-3.925382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919927 0.778198 -0.393246 2 6 0 0.903867 -0.678880 -0.485672 3 6 0 2.075933 -1.406685 -0.016523 4 6 0 3.163995 -0.758310 0.464412 5 6 0 3.179809 0.686586 0.556681 6 6 0 2.107079 1.414563 0.163165 7 6 0 -0.232518 1.490965 -0.622135 8 6 0 -0.264514 -1.330185 -0.801702 9 1 0 2.046493 -2.494021 -0.084995 10 1 0 4.049868 -1.298327 0.797126 11 1 0 4.076411 1.160364 0.955114 12 1 0 2.101232 2.502105 0.234372 13 1 0 -0.321758 2.526867 -0.315442 14 1 0 -0.377754 -2.394381 -0.628790 15 16 0 -1.486872 0.001440 0.726331 16 8 0 -2.833420 0.048166 0.259941 17 8 0 -1.015368 -0.092322 2.066777 18 1 0 -0.975704 1.225908 -1.367983 19 1 0 -0.999266 -0.955800 -1.508092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460094 0.000000 3 C 2.500396 1.457237 0.000000 4 C 2.851714 2.452987 1.354832 0.000000 5 C 2.453125 2.851475 2.434931 1.447925 0.000000 6 C 1.457355 2.500242 2.827136 2.434994 1.354827 7 C 1.374248 2.453206 3.753943 4.216174 3.698731 8 C 2.452553 1.374478 2.469828 3.699292 4.216152 9 H 3.474418 2.181943 1.089887 2.136200 3.436919 10 H 3.940237 3.453492 2.137799 1.089535 2.180526 11 H 3.453623 3.940014 3.396429 2.180504 1.089545 12 H 2.182027 3.474307 3.916916 3.436959 2.136193 13 H 2.146085 3.436269 4.616395 4.852941 4.050704 14 H 3.435798 2.146155 2.714958 4.051643 4.853242 15 S 2.765771 2.765397 3.902336 4.719786 4.719758 16 O 3.879074 3.879671 5.127842 6.054849 6.054301 17 O 3.248828 3.246923 3.952699 4.525283 4.526212 18 H 2.178067 2.817708 4.250821 4.942864 4.611235 19 H 2.816546 2.178059 3.447451 4.611129 4.942205 6 7 8 9 10 6 C 0.000000 7 C 2.469058 0.000000 8 C 3.753540 2.827041 0.000000 9 H 3.916922 4.621961 2.684946 0.000000 10 H 3.396484 5.304081 4.601213 2.494260 0.000000 11 H 2.137772 4.600421 5.304042 4.307774 2.463904 12 H 1.089887 2.683728 4.621326 5.006622 4.307801 13 H 2.713952 1.084028 3.888004 5.556171 5.914476 14 H 4.616236 3.888065 1.084082 2.486487 4.778955 15 S 3.902634 2.368639 2.366911 4.401164 5.687696 16 O 5.126883 3.102324 3.102614 5.513188 7.034291 17 O 3.955264 3.217126 3.213138 4.446715 5.359391 18 H 3.447253 1.085758 2.712947 4.961613 6.026262 19 H 4.249835 2.712837 1.085823 3.697022 5.561034 11 12 13 14 15 11 H 0.000000 12 H 2.494207 0.000000 13 H 4.777607 2.484712 0.000000 14 H 5.914773 5.555717 4.931531 0.000000 15 S 5.687315 4.401118 2.969943 2.967566 0.000000 16 O 7.033207 5.511194 3.575397 3.575775 1.425796 17 O 5.360151 4.449939 3.607799 3.601681 1.424045 18 H 5.561019 3.696452 1.796658 3.743052 2.479267 19 H 6.025614 4.960482 3.743047 1.796931 2.479257 16 17 18 19 16 O 0.000000 17 O 2.567042 0.000000 18 H 2.736480 3.679250 0.000000 19 H 2.738250 3.677709 2.186330 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656187 0.731293 -0.644301 2 6 0 0.656127 -0.728799 -0.646437 3 6 0 1.801597 -1.413416 -0.061000 4 6 0 2.852874 -0.724752 0.445091 5 6 0 2.852784 0.723170 0.447815 6 6 0 1.801718 1.413715 -0.056132 7 6 0 -0.484631 1.415974 -0.988254 8 6 0 -0.485609 -1.411062 -0.993060 9 1 0 1.784100 -2.503161 -0.063178 10 1 0 3.719944 -1.233499 0.865154 11 1 0 3.719363 1.230398 0.870745 12 1 0 1.783826 2.503452 -0.053431 13 1 0 -0.600126 2.467829 -0.752929 14 1 0 -0.602006 -2.463694 -0.761432 15 16 0 -1.810465 -0.000845 0.370140 16 8 0 -3.125483 0.002311 -0.180869 17 8 0 -1.423119 -0.006397 1.740482 18 1 0 -1.177818 1.097236 -1.760762 19 1 0 -1.177317 -1.089088 -1.765642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050631 0.7011251 0.6546121 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 337.7061364814 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.013949 -0.000175 -0.001986 Ang= 1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400233594360E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0001 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 0.000088851 -0.000173719 0.000075959 2 6 -0.000174588 0.000228773 -0.000054041 3 6 -0.000100149 -0.000046152 -0.000096738 4 6 0.000105329 0.000023943 0.000001189 5 6 0.000095960 -0.000010850 0.000043988 6 6 -0.000084689 0.000023724 -0.000015420 7 6 -0.000007890 -0.000092632 0.000085378 8 6 0.000166014 0.000019076 0.000113920 9 1 -0.000025957 -0.000010295 0.000006092 10 1 0.000003934 0.000012731 0.000036396 11 1 0.000014313 -0.000016904 0.000005683 12 1 0.000000009 0.000011550 -0.000034644 13 1 -0.000024256 0.000007751 -0.000030462 14 1 -0.000036591 0.000020627 -0.000035385 15 16 -0.000062065 -0.000006212 0.000070108 16 8 0.000024272 -0.000012020 -0.000035725 17 8 0.000042938 0.000024692 -0.000071438 18 1 -0.000013540 -0.000005394 -0.000049086 19 1 -0.000011893 0.000001312 -0.000015776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228773 RMS 0.000068696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199469 RMS 0.000037571 Search for a saddle point. Step number 32 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 20 21 22 23 24 25 26 27 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 --- -0.04138 0.00403 0.00601 0.00677 0.00937 Eigenvalues --- 0.01228 0.01383 0.01754 0.01940 0.02079 Eigenvalues --- 0.02366 0.02725 0.02732 0.02804 0.03025 Eigenvalues --- 0.03237 0.03981 0.04162 0.04888 0.05130 Eigenvalues --- 0.05336 0.06231 0.06858 0.07461 0.10065 Eigenvalues --- 0.10755 0.10936 0.10972 0.11944 0.13426 Eigenvalues --- 0.14733 0.15410 0.15569 0.24103 0.24198 Eigenvalues --- 0.25859 0.26042 0.26333 0.26431 0.27676 Eigenvalues --- 0.28110 0.34333 0.41006 0.44727 0.47218 Eigenvalues --- 0.47947 0.51561 0.52977 0.57111 0.57440 Eigenvalues --- 0.73734 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D14 D21 1 -0.60334 -0.48607 -0.28410 -0.23530 0.22797 D24 A24 A31 D44 A30 1 0.17651 0.14594 0.13729 -0.11915 0.11429 RFO step: Lambda0=5.435336131D-08 Lambda=-1.44053290D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144689 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75918 -0.00020 0.00000 -0.00047 -0.00047 2.75871 R2 2.75400 0.00001 0.00000 -0.00004 -0.00004 2.75396 R3 2.59695 0.00003 0.00000 0.00011 0.00011 2.59706 R4 2.75378 -0.00001 0.00000 0.00019 0.00019 2.75397 R5 2.59739 -0.00012 0.00000 -0.00064 -0.00064 2.59674 R6 2.56026 0.00013 0.00000 0.00006 0.00006 2.56032 R7 2.05959 0.00001 0.00000 0.00001 0.00001 2.05960 R8 2.73618 0.00000 0.00000 0.00017 0.00017 2.73635 R9 2.05892 0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56025 0.00011 0.00000 0.00007 0.00007 2.56033 R11 2.05894 0.00001 0.00000 -0.00002 -0.00002 2.05892 R12 2.05959 0.00001 0.00000 0.00002 0.00002 2.05960 R13 2.04852 0.00000 0.00000 -0.00005 -0.00005 2.04846 R14 4.47608 -0.00004 0.00000 -0.00183 -0.00183 4.47425 R15 2.05179 0.00004 0.00000 0.00029 0.00029 2.05208 R16 2.04862 -0.00002 0.00000 -0.00016 -0.00016 2.04845 R17 4.47281 -0.00005 0.00000 0.00339 0.00339 4.47621 R18 2.05191 0.00002 0.00000 0.00009 0.00009 2.05200 R19 2.69436 -0.00001 0.00000 -0.00020 -0.00020 2.69416 R20 2.69105 -0.00005 0.00000 -0.00022 -0.00022 2.69083 A1 2.05882 0.00005 0.00000 0.00023 0.00023 2.05906 A2 2.09188 -0.00008 0.00000 -0.00077 -0.00077 2.09111 A3 2.11792 0.00004 0.00000 0.00062 0.00062 2.11854 A4 2.05916 0.00002 0.00000 -0.00006 -0.00006 2.05910 A5 2.09068 0.00008 0.00000 0.00053 0.00053 2.09122 A6 2.11889 -0.00009 0.00000 -0.00046 -0.00046 2.11843 A7 2.11906 0.00001 0.00000 0.00000 0.00000 2.11905 A8 2.04465 -0.00003 0.00000 -0.00016 -0.00016 2.04449 A9 2.11933 0.00002 0.00000 0.00017 0.00017 2.11951 A10 2.10477 -0.00003 0.00000 -0.00001 -0.00001 2.10476 A11 2.12255 0.00004 0.00000 0.00020 0.00020 2.12275 A12 2.05586 -0.00001 0.00000 -0.00020 -0.00020 2.05566 A13 2.10486 -0.00005 0.00000 -0.00009 -0.00009 2.10477 A14 2.05581 0.00000 0.00000 -0.00015 -0.00015 2.05566 A15 2.12250 0.00005 0.00000 0.00024 0.00024 2.12274 A16 2.11911 0.00000 0.00000 -0.00004 -0.00004 2.11907 A17 2.04462 -0.00002 0.00000 -0.00011 -0.00011 2.04451 A18 2.11933 0.00001 0.00000 0.00015 0.00015 2.11948 A19 2.11478 0.00000 0.00000 0.00049 0.00049 2.11527 A20 1.59391 0.00004 0.00000 0.00058 0.00058 1.59449 A21 2.16737 -0.00001 0.00000 -0.00070 -0.00070 2.16666 A22 1.97825 -0.00002 0.00000 -0.00070 -0.00070 1.97755 A23 1.95119 -0.00001 0.00000 -0.00019 -0.00019 1.95100 A24 1.44554 0.00000 0.00000 0.00104 0.00104 1.44658 A25 2.11447 0.00002 0.00000 0.00084 0.00084 2.11532 A26 1.59477 0.00002 0.00000 -0.00061 -0.00061 1.59416 A27 2.16689 -0.00001 0.00000 0.00009 0.00009 2.16698 A28 1.97726 -0.00001 0.00000 0.00084 0.00084 1.97810 A29 1.95147 -0.00001 0.00000 -0.00061 -0.00061 1.95086 A30 1.44703 -0.00001 0.00000 -0.00123 -0.00123 1.44580 A31 1.27947 -0.00006 0.00000 -0.00061 -0.00061 1.27886 A32 1.86848 0.00001 0.00000 0.00175 0.00175 1.87022 A33 1.98443 -0.00002 0.00000 -0.00305 -0.00305 1.98139 A34 1.87025 -0.00002 0.00000 -0.00133 -0.00132 1.86892 A35 1.98193 0.00001 0.00000 0.00094 0.00093 1.98286 A36 2.24306 0.00004 0.00000 0.00134 0.00134 2.24441 D1 -0.00050 0.00001 0.00000 0.00019 0.00019 -0.00032 D2 2.96188 0.00000 0.00000 0.00020 0.00020 2.96208 D3 -2.96206 -0.00002 0.00000 -0.00038 -0.00038 -2.96244 D4 0.00033 -0.00002 0.00000 -0.00037 -0.00037 -0.00004 D5 0.02603 -0.00001 0.00000 -0.00050 -0.00050 0.02553 D6 -3.13214 -0.00002 0.00000 -0.00101 -0.00101 -3.13315 D7 2.98476 0.00000 0.00000 -0.00007 -0.00007 2.98469 D8 -0.17341 -0.00001 0.00000 -0.00059 -0.00059 -0.17400 D9 2.86060 0.00003 0.00000 0.00104 0.00104 2.86164 D10 0.79230 0.00003 0.00000 0.00131 0.00132 0.79362 D11 -0.64273 -0.00001 0.00000 -0.00038 -0.00038 -0.64311 D12 -0.09472 0.00001 0.00000 0.00050 0.00050 -0.09422 D13 -2.16302 0.00000 0.00000 0.00078 0.00078 -2.16224 D14 2.68513 -0.00003 0.00000 -0.00092 -0.00092 2.68422 D15 -0.02549 0.00000 0.00000 0.00049 0.00049 -0.02500 D16 3.13393 -0.00001 0.00000 -0.00015 -0.00015 3.13377 D17 -2.98483 -0.00001 0.00000 0.00037 0.00037 -2.98445 D18 0.17459 -0.00002 0.00000 -0.00027 -0.00027 0.17432 D19 -2.86105 -0.00001 0.00000 -0.00055 -0.00055 -2.86160 D20 -0.79347 0.00000 0.00000 0.00036 0.00036 -0.79311 D21 0.64397 0.00000 0.00000 -0.00155 -0.00155 0.64242 D22 0.09505 0.00000 0.00000 -0.00049 -0.00049 0.09456 D23 2.16263 0.00001 0.00000 0.00041 0.00041 2.16305 D24 -2.68311 0.00001 0.00000 -0.00149 -0.00149 -2.68460 D25 0.02664 -0.00001 0.00000 -0.00087 -0.00087 0.02577 D26 -3.11953 -0.00002 0.00000 -0.00153 -0.00154 -3.12107 D27 -3.13354 0.00000 0.00000 -0.00019 -0.00019 -3.13374 D28 0.00348 -0.00001 0.00000 -0.00086 -0.00086 0.00261 D29 -0.00046 0.00000 0.00000 0.00055 0.00055 0.00009 D30 3.13610 0.00001 0.00000 0.00065 0.00065 3.13675 D31 -3.13765 0.00001 0.00000 0.00119 0.00119 -3.13646 D32 -0.00108 0.00002 0.00000 0.00129 0.00129 0.00020 D33 -0.02622 0.00001 0.00000 0.00015 0.00015 -0.02607 D34 3.13266 0.00002 0.00000 0.00070 0.00070 3.13335 D35 3.12059 0.00001 0.00000 0.00005 0.00005 3.12064 D36 -0.00371 0.00001 0.00000 0.00059 0.00059 -0.00312 D37 -0.87922 -0.00001 0.00000 -0.00060 -0.00060 -0.87982 D38 -2.68224 0.00003 0.00000 0.00138 0.00138 -2.68086 D39 1.02156 -0.00001 0.00000 0.00072 0.00072 1.02228 D40 -3.06118 -0.00003 0.00000 -0.00125 -0.00125 -3.06243 D41 1.41898 0.00001 0.00000 0.00074 0.00074 1.41972 D42 -1.16040 -0.00003 0.00000 0.00007 0.00007 -1.16033 D43 1.29017 -0.00002 0.00000 -0.00145 -0.00145 1.28872 D44 -0.51285 0.00002 0.00000 0.00053 0.00053 -0.51231 D45 -3.09223 -0.00002 0.00000 -0.00013 -0.00013 -3.09236 D46 0.87968 -0.00002 0.00000 0.00015 0.00015 0.87983 D47 2.68038 -0.00002 0.00000 0.00219 0.00219 2.68257 D48 -1.02429 0.00002 0.00000 0.00389 0.00389 -1.02039 D49 3.06143 0.00001 0.00000 0.00106 0.00106 3.06250 D50 -1.42105 0.00000 0.00000 0.00310 0.00310 -1.41795 D51 1.15747 0.00005 0.00000 0.00480 0.00480 1.16227 D52 -1.28903 -0.00002 0.00000 -0.00009 -0.00009 -1.28912 D53 0.51168 -0.00002 0.00000 0.00195 0.00195 0.51362 D54 3.09019 0.00003 0.00000 0.00365 0.00365 3.09384 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.010302 0.001800 NO RMS Displacement 0.001447 0.001200 NO Predicted change in Energy=-6.931381D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919892 0.778148 -0.392769 2 6 0 0.903800 -0.678621 -0.486123 3 6 0 2.075964 -1.406731 -0.017377 4 6 0 3.163797 -0.758618 0.464514 5 6 0 3.179704 0.686335 0.557262 6 6 0 2.106986 1.414432 0.163799 7 6 0 -0.233001 1.490248 -0.621838 8 6 0 -0.263953 -1.330176 -0.802483 9 1 0 2.046342 -2.494027 -0.086458 10 1 0 4.049245 -1.298683 0.798277 11 1 0 4.076384 1.159773 0.955894 12 1 0 2.101210 2.502006 0.234664 13 1 0 -0.323250 2.526215 -0.315762 14 1 0 -0.377339 -2.394490 -0.630951 15 16 0 -1.486927 0.002315 0.727084 16 8 0 -2.833626 0.045603 0.261119 17 8 0 -1.013000 -0.086871 2.066862 18 1 0 -0.975196 1.224569 -1.368675 19 1 0 -0.999592 -0.955176 -1.507698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500223 1.457338 0.000000 4 C 2.851613 2.453100 1.354862 0.000000 5 C 2.453108 2.851578 2.435031 1.448014 0.000000 6 C 1.457333 2.500185 2.827144 2.435041 1.354866 7 C 1.374307 2.452494 3.753555 4.216135 3.699068 8 C 2.452424 1.374137 2.469304 3.698842 4.215922 9 H 3.474168 2.181933 1.089891 2.136334 3.437090 10 H 3.940136 3.453692 2.137944 1.089535 2.180479 11 H 3.453690 3.940101 3.396450 2.180479 1.089535 12 H 2.181942 3.474149 3.916935 3.437090 2.136323 13 H 2.146409 3.435935 4.616636 4.853705 4.051915 14 H 3.435866 2.146276 2.714929 4.051638 4.853442 15 S 2.765640 2.766066 3.903053 4.719873 4.719552 16 O 3.879830 3.879591 5.127466 6.054521 6.054616 17 O 3.245630 3.246849 3.953199 4.523759 4.522777 18 H 2.177852 2.816319 4.249626 4.942153 4.611087 19 H 2.816363 2.177843 3.447318 4.611081 4.942179 6 7 8 9 10 6 C 0.000000 7 C 2.469517 0.000000 8 C 3.753388 2.826372 0.000000 9 H 3.916932 4.621307 2.684158 0.000000 10 H 3.396458 5.304007 4.600772 2.494639 0.000000 11 H 2.137941 4.601006 5.303796 4.307879 2.463652 12 H 1.089895 2.684361 4.621178 5.006643 4.307869 13 H 2.715159 1.084000 3.887437 5.556112 5.915204 14 H 4.616426 3.887429 1.083995 2.486084 4.778927 15 S 3.902253 2.367671 2.368707 4.401996 5.687431 16 O 5.127651 3.103202 3.102779 5.512224 7.033460 17 O 3.950933 3.213225 3.215590 4.448681 5.357623 18 H 3.447372 1.085911 2.711671 4.960012 6.025569 19 H 4.249679 2.711551 1.085872 3.696714 5.561140 11 12 13 14 15 11 H 0.000000 12 H 2.494609 0.000000 13 H 4.779231 2.486275 0.000000 14 H 5.914940 5.555913 4.931087 0.000000 15 S 5.687046 4.400644 2.968458 2.969869 0.000000 16 O 7.033656 5.512460 3.576061 3.575358 1.425691 17 O 5.356323 4.444945 3.602898 3.606573 1.423927 18 H 5.561140 3.696865 1.796648 3.741558 2.479512 19 H 6.025598 4.960132 3.741422 1.796527 2.479624 16 17 18 19 16 O 0.000000 17 O 2.567672 0.000000 18 H 2.738604 3.677529 0.000000 19 H 2.737509 3.678535 2.184310 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655850 0.728868 -0.646546 2 6 0 0.656127 -0.730977 -0.644604 3 6 0 1.801861 -1.413658 -0.057174 4 6 0 2.852698 -0.723233 0.447510 5 6 0 2.852361 0.724780 0.445729 6 6 0 1.801162 1.413484 -0.060559 7 6 0 -0.485540 1.411433 -0.993033 8 6 0 -0.484809 -1.414936 -0.989162 9 1 0 1.784453 -2.503410 -0.056222 10 1 0 3.719382 -1.230330 0.870355 11 1 0 3.718894 1.233320 0.867146 12 1 0 1.783128 2.503229 -0.061948 13 1 0 -0.602231 2.464082 -0.762012 14 1 0 -0.601043 -2.467000 -0.755289 15 16 0 -1.810702 0.000639 0.370591 16 8 0 -3.125866 -0.001787 -0.179801 17 8 0 -1.420945 0.004438 1.740132 18 1 0 -1.177594 1.089215 -1.765329 19 1 0 -1.177540 -1.095092 -1.761782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051146 0.7011949 0.6547229 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 337.7161485115 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001906 -0.000078 -0.000080 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400180645369E-02 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0001 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 -0.000026647 0.000053332 0.000026490 2 6 0.000063913 0.000013524 0.000015371 3 6 -0.000011391 -0.000017805 -0.000008474 4 6 0.000027650 0.000016752 0.000018999 5 6 0.000028557 -0.000021477 0.000016048 6 6 -0.000034831 0.000025638 -0.000021169 7 6 0.000051844 -0.000000700 -0.000043817 8 6 -0.000058007 -0.000057310 -0.000047486 9 1 -0.000002745 -0.000001894 0.000005834 10 1 0.000005422 0.000001318 -0.000008981 11 1 0.000000982 -0.000000962 0.000001748 12 1 -0.000001236 0.000000707 -0.000004387 13 1 0.000002579 -0.000001486 0.000000834 14 1 -0.000000797 -0.000005988 0.000000748 15 16 -0.000007118 -0.000014737 0.000023575 16 8 -0.000005667 0.000012969 -0.000000257 17 8 -0.000010986 -0.000009857 0.000003910 18 1 -0.000007268 0.000003389 0.000013716 19 1 -0.000014253 0.000004588 0.000007300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063913 RMS 0.000022967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091319 RMS 0.000013191 Search for a saddle point. Step number 33 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 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 --- -0.04075 0.00549 0.00656 0.00713 0.00963 Eigenvalues --- 0.01219 0.01285 0.01723 0.01903 0.02085 Eigenvalues --- 0.02289 0.02716 0.02731 0.02823 0.03026 Eigenvalues --- 0.03291 0.03944 0.04229 0.04733 0.05123 Eigenvalues --- 0.05308 0.06201 0.06811 0.07398 0.10073 Eigenvalues --- 0.10754 0.10935 0.10972 0.11925 0.13453 Eigenvalues --- 0.14733 0.15411 0.15570 0.24107 0.24204 Eigenvalues --- 0.25866 0.26043 0.26333 0.26432 0.27677 Eigenvalues --- 0.28110 0.34520 0.41165 0.44727 0.47789 Eigenvalues --- 0.47950 0.51571 0.53025 0.57540 0.58086 Eigenvalues --- 0.73963 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D14 D21 1 -0.58127 -0.51693 -0.27446 -0.23732 0.23546 D24 A31 A24 A30 D44 1 0.18632 0.13998 0.13421 0.12113 -0.10557 RFO step: Lambda0=3.046679934D-08 Lambda=-1.62391611D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058470 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00003 0.00000 0.00001 0.00001 2.75872 R2 2.75396 -0.00001 0.00000 -0.00003 -0.00003 2.75393 R3 2.59706 -0.00003 0.00000 -0.00003 -0.00003 2.59704 R4 2.75397 0.00002 0.00000 -0.00006 -0.00006 2.75391 R5 2.59674 0.00009 0.00000 0.00029 0.00029 2.59704 R6 2.56032 0.00004 0.00000 0.00010 0.00010 2.56042 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73635 0.00000 0.00000 -0.00005 -0.00005 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56033 0.00004 0.00000 0.00009 0.00009 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R14 4.47425 0.00003 0.00000 0.00054 0.00054 4.47479 R15 2.05208 -0.00001 0.00000 -0.00004 -0.00004 2.05204 R16 2.04845 0.00001 0.00000 0.00002 0.00002 2.04848 R17 4.47621 0.00002 0.00000 -0.00139 -0.00139 4.47481 R18 2.05200 0.00001 0.00000 0.00003 0.00003 2.05203 R19 2.69416 0.00001 0.00000 0.00006 0.00006 2.69422 R20 2.69083 0.00000 0.00000 0.00002 0.00002 2.69085 A1 2.05906 0.00001 0.00000 0.00003 0.00003 2.05909 A2 2.09111 0.00001 0.00000 0.00004 0.00004 2.09115 A3 2.11854 -0.00001 0.00000 -0.00002 -0.00002 2.11852 A4 2.05910 0.00000 0.00000 0.00001 0.00001 2.05911 A5 2.09122 -0.00002 0.00000 -0.00008 -0.00008 2.09114 A6 2.11843 0.00002 0.00000 0.00008 0.00008 2.11852 A7 2.11905 0.00000 0.00000 -0.00002 -0.00002 2.11903 A8 2.04449 0.00000 0.00000 0.00003 0.00003 2.04453 A9 2.11951 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12275 0.00000 0.00000 -0.00002 -0.00002 2.12273 A12 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05566 0.00000 0.00000 0.00001 0.00001 2.05567 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11907 0.00000 0.00000 -0.00003 -0.00003 2.11904 A17 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.11527 -0.00001 0.00000 -0.00010 -0.00010 2.11517 A20 1.59449 0.00001 0.00000 -0.00010 -0.00010 1.59439 A21 2.16666 0.00001 0.00000 0.00025 0.00025 2.16691 A22 1.97755 0.00000 0.00000 0.00037 0.00037 1.97792 A23 1.95100 0.00000 0.00000 -0.00007 -0.00007 1.95092 A24 1.44658 -0.00001 0.00000 -0.00042 -0.00042 1.44616 A25 2.11532 0.00001 0.00000 -0.00010 -0.00010 2.11522 A26 1.59416 -0.00001 0.00000 0.00023 0.00023 1.59439 A27 2.16698 -0.00001 0.00000 -0.00007 -0.00007 2.16690 A28 1.97810 0.00000 0.00000 -0.00015 -0.00015 1.97796 A29 1.95086 0.00000 0.00000 0.00001 0.00001 1.95087 A30 1.44580 0.00000 0.00000 0.00037 0.00037 1.44616 A31 1.27886 0.00000 0.00000 0.00016 0.00016 1.27901 A32 1.87022 0.00000 0.00000 -0.00075 -0.00075 1.86947 A33 1.98139 0.00001 0.00000 0.00103 0.00103 1.98242 A34 1.86892 0.00000 0.00000 0.00041 0.00041 1.86933 A35 1.98286 0.00000 0.00000 -0.00036 -0.00036 1.98250 A36 2.24441 0.00000 0.00000 -0.00028 -0.00028 2.24413 D1 -0.00032 0.00000 0.00000 0.00024 0.00024 -0.00008 D2 2.96208 0.00001 0.00000 0.00035 0.00035 2.96243 D3 -2.96244 0.00000 0.00000 -0.00008 -0.00008 -2.96252 D4 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D5 0.02553 0.00000 0.00000 -0.00016 -0.00016 0.02537 D6 -3.13315 0.00000 0.00000 -0.00020 -0.00020 -3.13335 D7 2.98469 0.00000 0.00000 0.00018 0.00018 2.98486 D8 -0.17400 0.00000 0.00000 0.00014 0.00014 -0.17386 D9 2.86164 0.00000 0.00000 -0.00004 -0.00004 2.86160 D10 0.79362 0.00000 0.00000 -0.00039 -0.00039 0.79323 D11 -0.64311 0.00001 0.00000 0.00021 0.00021 -0.64290 D12 -0.09422 0.00000 0.00000 -0.00039 -0.00039 -0.09460 D13 -2.16224 -0.00001 0.00000 -0.00073 -0.00073 -2.16297 D14 2.68422 0.00000 0.00000 -0.00014 -0.00014 2.68408 D15 -0.02500 0.00000 0.00000 -0.00028 -0.00028 -0.02527 D16 3.13377 0.00000 0.00000 -0.00028 -0.00028 3.13349 D17 -2.98445 0.00000 0.00000 -0.00037 -0.00037 -2.98483 D18 0.17432 0.00000 0.00000 -0.00037 -0.00037 0.17394 D19 -2.86160 0.00000 0.00000 -0.00004 -0.00004 -2.86164 D20 -0.79311 0.00000 0.00000 -0.00009 -0.00009 -0.79321 D21 0.64242 -0.00001 0.00000 0.00051 0.00051 0.64293 D22 0.09456 0.00000 0.00000 0.00006 0.00006 0.09463 D23 2.16305 0.00000 0.00000 0.00001 0.00001 2.16306 D24 -2.68460 -0.00001 0.00000 0.00061 0.00061 -2.68399 D25 0.02577 0.00000 0.00000 0.00021 0.00021 0.02599 D26 -3.12107 0.00000 0.00000 0.00036 0.00036 -3.12070 D27 -3.13374 0.00000 0.00000 0.00022 0.00022 -3.13352 D28 0.00261 0.00001 0.00000 0.00036 0.00036 0.00298 D29 0.00009 0.00000 0.00000 -0.00012 -0.00012 -0.00003 D30 3.13675 0.00000 0.00000 -0.00009 -0.00009 3.13666 D31 -3.13646 -0.00001 0.00000 -0.00026 -0.00026 -3.13672 D32 0.00020 0.00000 0.00000 -0.00023 -0.00023 -0.00002 D33 -0.02607 0.00000 0.00000 0.00009 0.00009 -0.02598 D34 3.13335 0.00000 0.00000 0.00013 0.00013 3.13348 D35 3.12064 0.00000 0.00000 0.00006 0.00006 3.12070 D36 -0.00312 0.00000 0.00000 0.00010 0.00010 -0.00302 D37 -0.87982 -0.00001 0.00000 0.00008 0.00008 -0.87974 D38 -2.68086 -0.00001 0.00000 -0.00057 -0.00057 -2.68143 D39 1.02228 -0.00001 0.00000 -0.00044 -0.00044 1.02185 D40 -3.06243 0.00000 0.00000 0.00013 0.00013 -3.06230 D41 1.41972 -0.00001 0.00000 -0.00052 -0.00052 1.41919 D42 -1.16033 0.00000 0.00000 -0.00039 -0.00039 -1.16072 D43 1.28872 0.00000 0.00000 0.00038 0.00038 1.28910 D44 -0.51231 0.00000 0.00000 -0.00028 -0.00028 -0.51259 D45 -3.09236 0.00001 0.00000 -0.00014 -0.00014 -3.09250 D46 0.87983 -0.00001 0.00000 -0.00010 -0.00010 0.87974 D47 2.68257 -0.00001 0.00000 -0.00096 -0.00096 2.68162 D48 -1.02039 -0.00001 0.00000 -0.00135 -0.00135 -1.02175 D49 3.06250 0.00000 0.00000 -0.00013 -0.00013 3.06236 D50 -1.41795 0.00000 0.00000 -0.00099 -0.00099 -1.41894 D51 1.16227 -0.00001 0.00000 -0.00139 -0.00139 1.16088 D52 -1.28912 0.00000 0.00000 0.00003 0.00003 -1.28909 D53 0.51362 -0.00001 0.00000 -0.00083 -0.00083 0.51279 D54 3.09384 -0.00001 0.00000 -0.00123 -0.00123 3.09261 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004091 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-6.595898D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919928 0.778219 -0.392543 2 6 0 0.903782 -0.678562 -0.485749 3 6 0 2.075917 -1.406658 -0.017012 4 6 0 3.163961 -0.758485 0.464470 5 6 0 3.179958 0.686455 0.556986 6 6 0 2.107168 1.414572 0.163592 7 6 0 -0.232893 1.490381 -0.621700 8 6 0 -0.264163 -1.330083 -0.802143 9 1 0 2.046173 -2.493975 -0.085721 10 1 0 4.049531 -1.298543 0.797920 11 1 0 4.076740 1.159924 0.955353 12 1 0 2.101497 2.502161 0.234171 13 1 0 -0.322979 2.526373 -0.315644 14 1 0 -0.377570 -2.394394 -0.630521 15 16 0 -1.487094 0.001847 0.726806 16 8 0 -2.833619 0.046455 0.260371 17 8 0 -1.014095 -0.089036 2.066810 18 1 0 -0.975320 1.224809 -1.368316 19 1 0 -0.999479 -0.955209 -1.507788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500205 1.457306 0.000000 4 C 2.851599 2.453103 1.354915 0.000000 5 C 2.453113 2.851587 2.435057 1.447987 0.000000 6 C 1.457316 2.500199 2.827178 2.435060 1.354914 7 C 1.374293 2.452514 3.753543 4.216133 3.699074 8 C 2.452505 1.374293 2.469468 3.699064 4.216115 9 H 3.474165 2.181926 1.089891 2.136373 3.437103 10 H 3.940122 3.453682 2.137979 1.089535 2.180464 11 H 3.453691 3.940110 3.396488 2.180464 1.089535 12 H 2.181937 3.474163 3.916965 3.437103 2.136370 13 H 2.146339 3.435911 4.616559 4.853619 4.051832 14 H 3.435929 2.146369 2.715072 4.051870 4.853639 15 S 2.765764 2.765779 3.902845 4.720089 4.720053 16 O 3.879547 3.879499 5.127575 6.054796 6.054807 17 O 3.246689 3.246745 3.953052 4.524579 4.524493 18 H 2.177967 2.816517 4.249787 4.942288 4.611176 19 H 2.816499 2.177957 3.447359 4.611154 4.942271 6 7 8 9 10 6 C 0.000000 7 C 2.469476 0.000000 8 C 3.753530 2.826402 0.000000 9 H 3.916965 4.621309 2.684317 0.000000 10 H 3.396490 5.304015 4.600995 2.494659 0.000000 11 H 2.137977 4.601003 5.303995 4.307901 2.463653 12 H 1.089891 2.684323 4.621297 5.006672 4.307900 13 H 2.715029 1.084004 3.887466 5.556045 5.915137 14 H 4.616575 3.887478 1.084008 2.486212 4.779179 15 S 3.902784 2.367957 2.367970 4.401511 5.687731 16 O 5.127620 3.102700 3.102562 5.512343 7.033899 17 O 3.952892 3.214486 3.214574 4.447736 5.358479 18 H 3.447388 1.085892 2.711783 4.960224 6.025696 19 H 4.249780 2.711773 1.085889 3.696765 5.561175 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 4.779136 2.486154 0.000000 14 H 5.915154 5.556052 4.931133 0.000000 15 S 5.687673 4.401391 2.969023 2.969066 0.000000 16 O 7.033908 5.512399 3.575626 3.575417 1.425721 17 O 5.358343 4.447446 3.604732 3.604917 1.423937 18 H 5.561201 3.696809 1.796590 3.741694 2.479331 19 H 6.025682 4.960230 3.741694 1.796559 2.479342 16 17 18 19 16 O 0.000000 17 O 2.567537 0.000000 18 H 2.737593 3.678013 0.000000 19 H 2.737478 3.678073 2.184608 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656041 0.729860 -0.645318 2 6 0 0.656045 -0.729990 -0.645170 3 6 0 1.801670 -1.413603 -0.058692 4 6 0 2.852856 -0.723963 0.446480 5 6 0 2.852830 0.724024 0.446399 6 6 0 1.801640 1.413576 -0.058882 7 6 0 -0.485183 1.413106 -0.990952 8 6 0 -0.485189 -1.413297 -0.990652 9 1 0 1.783960 -2.503350 -0.058823 10 1 0 3.719620 -1.231758 0.868321 11 1 0 3.719567 1.231895 0.868205 12 1 0 1.783885 2.503322 -0.059101 13 1 0 -0.601553 2.465488 -0.758542 14 1 0 -0.601593 -2.465645 -0.758085 15 16 0 -1.810753 0.000062 0.370442 16 8 0 -3.125740 -0.000156 -0.180457 17 8 0 -1.421885 0.000296 1.740252 18 1 0 -1.177552 1.092132 -1.763457 19 1 0 -1.177545 -1.092476 -1.763227 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052992 0.7011220 0.6546353 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 337.7116852765 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000750 0.000030 0.000051 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173929950E-02 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0001 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 0.000006321 -0.000005188 0.000001964 2 6 0.000000778 0.000006092 -0.000004578 3 6 -0.000000622 0.000004796 0.000000872 4 6 -0.000002330 0.000002028 0.000000325 5 6 -0.000001701 -0.000001924 -0.000000682 6 6 -0.000006756 -0.000006552 -0.000001540 7 6 0.000002909 -0.000003438 0.000002461 8 6 0.000002274 0.000000180 -0.000000177 9 1 -0.000000281 0.000000344 0.000001327 10 1 -0.000000114 0.000000275 -0.000000890 11 1 -0.000000185 -0.000000186 -0.000000590 12 1 -0.000000039 -0.000000671 -0.000000842 13 1 -0.000002616 0.000000837 0.000000401 14 1 0.000000738 0.000002156 0.000003315 15 16 -0.000004227 -0.000002815 -0.000000731 16 8 0.000001477 0.000001823 -0.000001547 17 8 0.000003124 -0.000000159 -0.000000782 18 1 0.000002246 -0.000000148 0.000000722 19 1 -0.000000995 0.000002553 0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010111 RMS 0.000001884 Search for a saddle point. Step number 34 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 20 21 22 23 24 25 26 27 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 --- -0.04199 0.00533 0.00646 0.00692 0.00962 Eigenvalues --- 0.01184 0.01247 0.01719 0.01921 0.02119 Eigenvalues --- 0.02264 0.02715 0.02731 0.02818 0.03028 Eigenvalues --- 0.03314 0.03909 0.04227 0.04579 0.05076 Eigenvalues --- 0.05301 0.06181 0.06754 0.07348 0.10070 Eigenvalues --- 0.10754 0.10936 0.10973 0.11965 0.13462 Eigenvalues --- 0.14731 0.15414 0.15567 0.24113 0.24207 Eigenvalues --- 0.25869 0.26046 0.26332 0.26432 0.27678 Eigenvalues --- 0.28110 0.34549 0.41278 0.44727 0.47905 Eigenvalues --- 0.48018 0.51576 0.53065 0.57864 0.58377 Eigenvalues --- 0.74073 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.58584 -0.51784 -0.26771 0.23945 -0.22951 D24 A31 A24 A30 D44 1 0.18345 0.13860 0.13385 0.11821 -0.11065 RFO step: Lambda0=1.863401863D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005273 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 2.75872 -0.00001 0.00000 -0.00001 -0.00001 2.75871 R2 2.75393 -0.00001 0.00000 -0.00002 -0.00002 2.75391 R3 2.59704 0.00000 0.00000 -0.00001 -0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59704 0.00000 0.00000 -0.00001 -0.00001 2.59703 R6 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 -0.00001 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47479 0.00000 0.00000 0.00006 0.00006 4.47485 R15 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R16 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R17 4.47481 0.00000 0.00000 0.00004 0.00004 4.47486 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 R20 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11852 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A6 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A7 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00001 0.00001 2.11904 A17 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11517 0.00000 0.00000 0.00003 0.00003 2.11520 A20 1.59439 0.00000 0.00000 0.00001 0.00001 1.59440 A21 2.16691 0.00000 0.00000 -0.00002 -0.00002 2.16690 A22 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A23 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 1.44616 0.00000 0.00000 -0.00002 -0.00002 1.44614 A25 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11520 A26 1.59439 0.00000 0.00000 0.00000 0.00000 1.59440 A27 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16690 A28 1.97796 0.00000 0.00000 -0.00007 -0.00007 1.97788 A29 1.95087 0.00000 0.00000 0.00005 0.00005 1.95092 A30 1.44616 0.00000 0.00000 -0.00001 -0.00001 1.44615 A31 1.27901 0.00000 0.00000 -0.00002 -0.00002 1.27900 A32 1.86947 0.00000 0.00000 -0.00003 -0.00003 1.86944 A33 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A34 1.86933 0.00000 0.00000 0.00007 0.00007 1.86940 A35 1.98250 0.00000 0.00000 -0.00010 -0.00010 1.98240 A36 2.24413 0.00000 0.00000 0.00005 0.00005 2.24418 D1 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00001 D2 2.96243 0.00000 0.00000 0.00001 0.00001 2.96244 D3 -2.96252 0.00000 0.00000 0.00008 0.00008 -2.96244 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.02537 0.00000 0.00000 -0.00003 -0.00003 0.02534 D6 -3.13335 0.00000 0.00000 -0.00005 -0.00005 -3.13340 D7 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D8 -0.17386 0.00000 0.00000 -0.00005 -0.00005 -0.17391 D9 2.86160 0.00000 0.00000 -0.00002 -0.00002 2.86158 D10 0.79323 0.00000 0.00000 0.00000 0.00000 0.79323 D11 -0.64290 0.00000 0.00000 0.00001 0.00001 -0.64289 D12 -0.09460 0.00000 0.00000 -0.00002 -0.00002 -0.09462 D13 -2.16297 0.00000 0.00000 0.00000 0.00000 -2.16297 D14 2.68408 0.00000 0.00000 0.00001 0.00001 2.68409 D15 -0.02527 0.00000 0.00000 -0.00008 -0.00008 -0.02536 D16 3.13349 0.00000 0.00000 -0.00010 -0.00010 3.13340 D17 -2.98483 0.00000 0.00000 -0.00001 -0.00001 -2.98484 D18 0.17394 0.00000 0.00000 -0.00003 -0.00003 0.17391 D19 -2.86164 0.00000 0.00000 0.00008 0.00008 -2.86156 D20 -0.79321 0.00000 0.00000 -0.00001 -0.00001 -0.79322 D21 0.64293 0.00000 0.00000 -0.00003 -0.00003 0.64290 D22 0.09463 0.00000 0.00000 0.00001 0.00001 0.09463 D23 2.16306 0.00000 0.00000 -0.00009 -0.00009 2.16297 D24 -2.68399 0.00000 0.00000 -0.00010 -0.00010 -2.68409 D25 0.02599 0.00000 0.00000 0.00003 0.00003 0.02601 D26 -3.12070 0.00000 0.00000 0.00004 0.00004 -3.12067 D27 -3.13352 0.00000 0.00000 0.00004 0.00004 -3.13348 D28 0.00298 0.00000 0.00000 0.00005 0.00005 0.00303 D29 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D30 3.13666 0.00000 0.00000 0.00003 0.00003 3.13670 D31 -3.13672 0.00000 0.00000 0.00002 0.00002 -3.13670 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D33 -0.02598 0.00000 0.00000 -0.00003 -0.00003 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D35 3.12070 0.00000 0.00000 -0.00003 -0.00003 3.12067 D36 -0.00302 0.00000 0.00000 -0.00001 -0.00001 -0.00303 D37 -0.87974 0.00000 0.00000 0.00000 0.00000 -0.87973 D38 -2.68143 0.00000 0.00000 -0.00008 -0.00008 -2.68150 D39 1.02185 0.00000 0.00000 -0.00011 -0.00011 1.02173 D40 -3.06230 0.00000 0.00000 -0.00003 -0.00003 -3.06233 D41 1.41919 0.00000 0.00000 -0.00011 -0.00011 1.41909 D42 -1.16072 0.00000 0.00000 -0.00015 -0.00015 -1.16086 D43 1.28910 0.00000 0.00000 -0.00001 -0.00001 1.28909 D44 -0.51259 0.00000 0.00000 -0.00009 -0.00009 -0.51268 D45 -3.09250 0.00000 0.00000 -0.00013 -0.00013 -3.09263 D46 0.87974 0.00000 0.00000 0.00000 0.00000 0.87973 D47 2.68162 0.00000 0.00000 -0.00006 -0.00006 2.68156 D48 -1.02175 0.00000 0.00000 -0.00001 -0.00001 -1.02176 D49 3.06236 0.00000 0.00000 -0.00004 -0.00004 3.06232 D50 -1.41894 0.00000 0.00000 -0.00010 -0.00010 -1.41904 D51 1.16088 0.00000 0.00000 -0.00005 -0.00005 1.16083 D52 -1.28909 0.00000 0.00000 0.00000 0.00000 -1.28909 D53 0.51279 0.00000 0.00000 -0.00005 -0.00005 0.51274 D54 3.09261 0.00000 0.00000 0.00000 0.00000 3.09261 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.411000D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9771 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8142 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.382 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9782 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8135 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3821 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4117 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1428 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5944 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5946 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7814 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6233 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4118 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1429 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4378 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1904 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3518 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.1551 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3264 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7797 -DE/DX = 0.0 ! ! A24 A(15,7,18) 82.859 -DE/DX = 0.0 ! ! A25 A(2,8,14) 121.193 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.352 -DE/DX = 0.0 ! ! A27 A(2,8,19) 124.1545 -DE/DX = 0.0 ! ! A28 A(14,8,15) 113.3285 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7767 -DE/DX = 0.0 ! ! A30 A(15,8,19) 82.859 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2821 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.1129 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.5841 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1047 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5887 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5791 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0043 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7349 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7399 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4538 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5278 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0201 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9615 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9575 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4488 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -36.8357 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4203 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.929 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 153.7865 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4481 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5359 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0179 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9661 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9599 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4476 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8372 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4217 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9341 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.7812 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4889 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8032 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5374 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1705 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0019 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7175 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7207 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0014 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4884 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5354 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8032 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.173 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4052 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -153.6345 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 58.5475 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -175.4568 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 81.3139 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -66.5041 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 73.8601 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -29.3693 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -177.1873 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 50.4052 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 153.6453 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -58.5417 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4606 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -81.2993 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 66.5137 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -73.8594 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 29.3807 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) 177.1937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919928 0.778219 -0.392543 2 6 0 0.903782 -0.678562 -0.485749 3 6 0 2.075917 -1.406658 -0.017012 4 6 0 3.163961 -0.758485 0.464470 5 6 0 3.179958 0.686455 0.556986 6 6 0 2.107168 1.414572 0.163592 7 6 0 -0.232893 1.490381 -0.621700 8 6 0 -0.264163 -1.330083 -0.802143 9 1 0 2.046173 -2.493975 -0.085721 10 1 0 4.049531 -1.298543 0.797920 11 1 0 4.076740 1.159924 0.955353 12 1 0 2.101497 2.502161 0.234171 13 1 0 -0.322979 2.526373 -0.315644 14 1 0 -0.377570 -2.394394 -0.630521 15 16 0 -1.487094 0.001847 0.726806 16 8 0 -2.833619 0.046455 0.260371 17 8 0 -1.014095 -0.089036 2.066810 18 1 0 -0.975320 1.224809 -1.368316 19 1 0 -0.999479 -0.955209 -1.507788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500205 1.457306 0.000000 4 C 2.851599 2.453103 1.354915 0.000000 5 C 2.453113 2.851587 2.435057 1.447987 0.000000 6 C 1.457316 2.500199 2.827178 2.435060 1.354914 7 C 1.374293 2.452514 3.753543 4.216133 3.699074 8 C 2.452505 1.374293 2.469468 3.699064 4.216115 9 H 3.474165 2.181926 1.089891 2.136373 3.437103 10 H 3.940122 3.453682 2.137979 1.089535 2.180464 11 H 3.453691 3.940110 3.396488 2.180464 1.089535 12 H 2.181937 3.474163 3.916965 3.437103 2.136370 13 H 2.146339 3.435911 4.616559 4.853619 4.051832 14 H 3.435929 2.146369 2.715072 4.051870 4.853639 15 S 2.765764 2.765779 3.902845 4.720089 4.720053 16 O 3.879547 3.879499 5.127575 6.054796 6.054807 17 O 3.246689 3.246745 3.953052 4.524579 4.524493 18 H 2.177967 2.816517 4.249787 4.942288 4.611176 19 H 2.816499 2.177957 3.447359 4.611154 4.942271 6 7 8 9 10 6 C 0.000000 7 C 2.469476 0.000000 8 C 3.753530 2.826402 0.000000 9 H 3.916965 4.621309 2.684317 0.000000 10 H 3.396490 5.304015 4.600995 2.494659 0.000000 11 H 2.137977 4.601003 5.303995 4.307901 2.463653 12 H 1.089891 2.684323 4.621297 5.006672 4.307900 13 H 2.715029 1.084004 3.887466 5.556045 5.915137 14 H 4.616575 3.887478 1.084008 2.486212 4.779179 15 S 3.902784 2.367957 2.367970 4.401511 5.687731 16 O 5.127620 3.102700 3.102562 5.512343 7.033899 17 O 3.952892 3.214486 3.214574 4.447736 5.358479 18 H 3.447388 1.085892 2.711783 4.960224 6.025696 19 H 4.249780 2.711773 1.085889 3.696765 5.561175 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 4.779136 2.486154 0.000000 14 H 5.915154 5.556052 4.931133 0.000000 15 S 5.687673 4.401391 2.969023 2.969066 0.000000 16 O 7.033908 5.512399 3.575626 3.575417 1.425721 17 O 5.358343 4.447446 3.604732 3.604917 1.423937 18 H 5.561201 3.696809 1.796590 3.741694 2.479331 19 H 6.025682 4.960230 3.741694 1.796559 2.479342 16 17 18 19 16 O 0.000000 17 O 2.567537 0.000000 18 H 2.737593 3.678013 0.000000 19 H 2.737478 3.678073 2.184608 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656041 0.729860 -0.645318 2 6 0 0.656045 -0.729990 -0.645170 3 6 0 1.801670 -1.413603 -0.058692 4 6 0 2.852856 -0.723963 0.446480 5 6 0 2.852830 0.724024 0.446399 6 6 0 1.801640 1.413576 -0.058882 7 6 0 -0.485183 1.413106 -0.990952 8 6 0 -0.485189 -1.413297 -0.990652 9 1 0 1.783960 -2.503350 -0.058823 10 1 0 3.719620 -1.231758 0.868321 11 1 0 3.719567 1.231895 0.868205 12 1 0 1.783885 2.503322 -0.059101 13 1 0 -0.601553 2.465488 -0.758542 14 1 0 -0.601593 -2.465645 -0.758085 15 16 0 -1.810753 0.000062 0.370442 16 8 0 -3.125740 -0.000156 -0.180457 17 8 0 -1.421885 0.000296 1.740252 18 1 0 -1.177552 1.092132 -1.763457 19 1 0 -1.177545 -1.092476 -1.763227 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052992 0.7011220 0.6546353 ********************************************************************** 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 -- -1.17909 -1.10951 -1.09178 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16993 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948812 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172176 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125506 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125521 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172159 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412631 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412653 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834113 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659533 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672898 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643928 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824295 Mulliken charges: 1 1 C 0.051188 2 C 0.051211 3 C -0.172176 4 C -0.125506 5 C -0.125521 6 C -0.172159 7 C -0.412631 8 C -0.412653 9 H 0.155487 10 H 0.150226 11 H 0.150228 12 H 0.155485 13 H 0.165884 14 H 0.165887 15 S 1.340467 16 O -0.672898 17 O -0.643928 18 H 0.175703 19 H 0.175705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051188 2 C 0.051211 3 C -0.016689 4 C 0.024720 5 C 0.024707 6 C -0.016674 7 C -0.071043 8 C -0.071061 15 S 1.340467 16 O -0.672898 17 O -0.643928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2226 Y= 0.0000 Z= -1.9532 Tot= 3.7683 N-N= 3.377116852765D+02 E-N=-6.035223102673D+02 KE=-3.434121971910D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C8H8O2S1|HJK114|22-Nov-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.9199278024,0.7782193022,-0.3 925425078|C,0.9037818009,-0.6785622959,-0.4857494388|C,2.0759173223,-1 .4066584163,-0.0170119076|C,3.1639613927,-0.7584847201,0.4644697326|C, 3.1799579211,0.6864552004,0.5569862403|C,2.1071678706,1.414572281,0.16 35920261|C,-0.2328925683,1.490380782,-0.6217002177|C,-0.2641634963,-1. 330082536,-0.8021433|H,2.0461725668,-2.4939748157,-0.0857210455|H,4.04 95308925,-1.2985432891,0.7979201651|H,4.0767398751,1.1599237709,0.9553 525147|H,2.1014965892,2.5021609951,0.2341712489|H,-0.3229787765,2.5263 728511,-0.3156440455|H,-0.3775699944,-2.3943938881,-0.630520634|S,-1.4 870939355,0.0018472968,0.7268060749|O,-2.8336187284,0.0464550949,0.260 3710366|O,-1.014095137,-0.0890359945,2.0668096553|H,-0.9753198312,1.22 48088641,-1.3683160957|H,-0.9994790461,-0.9552087131,-1.507788102||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=2.748e-009|RMSF=2.58 1e-006|Dipole=1.2177151,0.0406207,-0.8446691|PG=C01 [X(C8H8O2S1)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 17:10:59 2016. 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9199278024,0.7782193022,-0.3925425078 C,0,0.9037818009,-0.6785622959,-0.4857494388 C,0,2.0759173223,-1.4066584163,-0.0170119076 C,0,3.1639613927,-0.7584847201,0.4644697326 C,0,3.1799579211,0.6864552004,0.5569862403 C,0,2.1071678706,1.414572281,0.1635920261 C,0,-0.2328925683,1.490380782,-0.6217002177 C,0,-0.2641634963,-1.330082536,-0.8021433 H,0,2.0461725668,-2.4939748157,-0.0857210455 H,0,4.0495308925,-1.2985432891,0.7979201651 H,0,4.0767398751,1.1599237709,0.9553525147 H,0,2.1014965892,2.5021609951,0.2341712489 H,0,-0.3229787765,2.5263728511,-0.3156440455 H,0,-0.3775699944,-2.3943938881,-0.630520634 S,0,-1.4870939355,0.0018472968,0.7268060749 O,0,-2.8336187284,0.0464550949,0.2603710366 O,0,-1.014095137,-0.0890359945,2.0668096553 H,0,-0.9753198312,1.2248088641,-1.3683160957 H,0,-0.9994790461,-0.9552087131,-1.507788102 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9771 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8142 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.382 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9782 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8135 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3821 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4117 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1428 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5944 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7815 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5946 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7814 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6233 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4118 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1429 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4378 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1904 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3518 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 124.1551 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3264 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.7797 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 82.859 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 121.193 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.352 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 124.1545 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 113.3285 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 111.7767 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 82.859 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.2821 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 107.1129 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 113.5841 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1047 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.5887 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5791 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0043 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7349 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7399 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0008 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4538 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5278 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0201 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9615 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9575 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.4488 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -36.8357 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4203 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.929 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 153.7865 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4481 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5359 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0179 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9661 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9599 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.4476 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 36.8372 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4217 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.9341 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -153.7812 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4889 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8032 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5374 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1705 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0019 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7175 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7207 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0014 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4884 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5354 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8032 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.173 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4052 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -153.6345 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 58.5475 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -175.4568 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 81.3139 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -66.5041 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 73.8601 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -29.3693 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -177.1873 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 50.4052 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 153.6453 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -58.5417 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.4606 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -81.2993 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 66.5137 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -73.8594 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 29.3807 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 177.1937 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 0.919928 0.778219 -0.392543 2 6 0 0.903782 -0.678562 -0.485749 3 6 0 2.075917 -1.406658 -0.017012 4 6 0 3.163961 -0.758485 0.464470 5 6 0 3.179958 0.686455 0.556986 6 6 0 2.107168 1.414572 0.163592 7 6 0 -0.232893 1.490381 -0.621700 8 6 0 -0.264163 -1.330083 -0.802143 9 1 0 2.046173 -2.493975 -0.085721 10 1 0 4.049531 -1.298543 0.797920 11 1 0 4.076740 1.159924 0.955353 12 1 0 2.101497 2.502161 0.234171 13 1 0 -0.322979 2.526373 -0.315644 14 1 0 -0.377570 -2.394394 -0.630521 15 16 0 -1.487094 0.001847 0.726806 16 8 0 -2.833619 0.046455 0.260371 17 8 0 -1.014095 -0.089036 2.066810 18 1 0 -0.975320 1.224809 -1.368316 19 1 0 -0.999479 -0.955209 -1.507788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500205 1.457306 0.000000 4 C 2.851599 2.453103 1.354915 0.000000 5 C 2.453113 2.851587 2.435057 1.447987 0.000000 6 C 1.457316 2.500199 2.827178 2.435060 1.354914 7 C 1.374293 2.452514 3.753543 4.216133 3.699074 8 C 2.452505 1.374293 2.469468 3.699064 4.216115 9 H 3.474165 2.181926 1.089891 2.136373 3.437103 10 H 3.940122 3.453682 2.137979 1.089535 2.180464 11 H 3.453691 3.940110 3.396488 2.180464 1.089535 12 H 2.181937 3.474163 3.916965 3.437103 2.136370 13 H 2.146339 3.435911 4.616559 4.853619 4.051832 14 H 3.435929 2.146369 2.715072 4.051870 4.853639 15 S 2.765764 2.765779 3.902845 4.720089 4.720053 16 O 3.879547 3.879499 5.127575 6.054796 6.054807 17 O 3.246689 3.246745 3.953052 4.524579 4.524493 18 H 2.177967 2.816517 4.249787 4.942288 4.611176 19 H 2.816499 2.177957 3.447359 4.611154 4.942271 6 7 8 9 10 6 C 0.000000 7 C 2.469476 0.000000 8 C 3.753530 2.826402 0.000000 9 H 3.916965 4.621309 2.684317 0.000000 10 H 3.396490 5.304015 4.600995 2.494659 0.000000 11 H 2.137977 4.601003 5.303995 4.307901 2.463653 12 H 1.089891 2.684323 4.621297 5.006672 4.307900 13 H 2.715029 1.084004 3.887466 5.556045 5.915137 14 H 4.616575 3.887478 1.084008 2.486212 4.779179 15 S 3.902784 2.367957 2.367970 4.401511 5.687731 16 O 5.127620 3.102700 3.102562 5.512343 7.033899 17 O 3.952892 3.214486 3.214574 4.447736 5.358479 18 H 3.447388 1.085892 2.711783 4.960224 6.025696 19 H 4.249780 2.711773 1.085889 3.696765 5.561175 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 4.779136 2.486154 0.000000 14 H 5.915154 5.556052 4.931133 0.000000 15 S 5.687673 4.401391 2.969023 2.969066 0.000000 16 O 7.033908 5.512399 3.575626 3.575417 1.425721 17 O 5.358343 4.447446 3.604732 3.604917 1.423937 18 H 5.561201 3.696809 1.796590 3.741694 2.479331 19 H 6.025682 4.960230 3.741694 1.796559 2.479342 16 17 18 19 16 O 0.000000 17 O 2.567537 0.000000 18 H 2.737593 3.678013 0.000000 19 H 2.737478 3.678073 2.184608 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656041 0.729860 -0.645318 2 6 0 0.656045 -0.729990 -0.645170 3 6 0 1.801670 -1.413603 -0.058692 4 6 0 2.852856 -0.723963 0.446480 5 6 0 2.852830 0.724024 0.446399 6 6 0 1.801640 1.413576 -0.058882 7 6 0 -0.485183 1.413106 -0.990952 8 6 0 -0.485189 -1.413297 -0.990652 9 1 0 1.783960 -2.503350 -0.058823 10 1 0 3.719620 -1.231758 0.868321 11 1 0 3.719567 1.231895 0.868205 12 1 0 1.783885 2.503322 -0.059101 13 1 0 -0.601553 2.465488 -0.758542 14 1 0 -0.601593 -2.465645 -0.758085 15 16 0 -1.810753 0.000062 0.370442 16 8 0 -3.125740 -0.000156 -0.180457 17 8 0 -1.421885 0.000296 1.740252 18 1 0 -1.177552 1.092132 -1.763457 19 1 0 -1.177545 -1.092476 -1.763227 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052992 0.7011220 0.6546353 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 337.7116852765 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex3-cheloreactants-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173929955E-02 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 1.0001 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=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10951 -1.09178 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16993 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948812 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172176 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125506 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125521 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172159 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412631 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412653 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834113 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659533 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672898 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643928 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824295 Mulliken charges: 1 1 C 0.051188 2 C 0.051211 3 C -0.172176 4 C -0.125506 5 C -0.125521 6 C -0.172159 7 C -0.412631 8 C -0.412653 9 H 0.155487 10 H 0.150226 11 H 0.150228 12 H 0.155485 13 H 0.165884 14 H 0.165887 15 S 1.340467 16 O -0.672898 17 O -0.643928 18 H 0.175703 19 H 0.175705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051188 2 C 0.051211 3 C -0.016689 4 C 0.024720 5 C 0.024707 6 C -0.016675 7 C -0.071043 8 C -0.071061 15 S 1.340467 16 O -0.672898 17 O -0.643928 APT charges: 1 1 C -0.082069 2 C -0.081996 3 C -0.166462 4 C -0.161538 5 C -0.161590 6 C -0.166425 7 C -0.264575 8 C -0.264632 9 H 0.179007 10 H 0.190464 11 H 0.190465 12 H 0.179002 13 H 0.220275 14 H 0.220282 15 S 1.671637 16 O -0.955907 17 O -0.792448 18 H 0.123253 19 H 0.123253 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082069 2 C -0.081996 3 C 0.012545 4 C 0.028926 5 C 0.028874 6 C 0.012577 7 C 0.078953 8 C 0.078903 15 S 1.671637 16 O -0.955907 17 O -0.792448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2226 Y= 0.0000 Z= -1.9532 Tot= 3.7683 N-N= 3.377116852765D+02 E-N=-6.035223102465D+02 KE=-3.434121971988D+01 Exact polarizability: 160.789 0.003 107.373 19.751 0.000 61.763 Approx polarizability: 131.072 0.005 83.338 27.275 0.001 56.606 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 --- -486.7844 -1.3087 -0.6500 -0.2101 -0.0181 0.9453 Low frequencies --- 2.0792 73.6416 77.7496 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2176114 77.6475833 29.4625979 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 -- -486.7844 73.6415 77.7496 Red. masses -- 5.9708 7.6311 6.2079 Frc consts -- 0.8336 0.0244 0.0221 IR Inten -- 10.2238 3.4705 1.5951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 0.03 0.04 -0.06 2 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 -0.03 0.04 0.06 3 6 0.02 -0.01 0.03 -0.10 0.00 0.02 -0.11 0.05 0.21 4 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 -0.07 0.04 0.13 5 6 -0.01 0.02 0.01 -0.19 0.00 0.21 0.07 0.04 -0.13 6 6 0.02 0.01 0.03 -0.10 0.00 0.02 0.11 0.05 -0.21 7 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 8 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 9 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 -0.20 0.05 0.39 10 1 0.01 0.01 0.01 -0.26 0.00 0.35 -0.12 0.04 0.24 11 1 0.01 -0.01 0.01 -0.26 0.00 0.35 0.12 0.04 -0.24 12 1 0.02 0.02 0.02 -0.08 0.00 -0.01 0.20 0.05 -0.39 13 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 14 1 0.27 -0.20 -0.38 -0.05 0.01 -0.17 -0.10 0.08 0.10 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 0.16 0.00 17 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 18 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.05 19 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.04 4 5 6 A A A Frequencies -- 97.9870 149.9442 165.3821 Red. masses -- 6.5259 10.1512 4.0955 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4865 4.9926 16.4772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.01 0.04 0.00 0.17 -0.03 -0.02 0.05 2 6 0.05 -0.10 -0.01 0.04 0.00 0.17 0.03 -0.02 -0.05 3 6 0.15 -0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 0.08 0.08 -0.06 0.18 0.00 -0.10 -0.04 0.01 0.10 5 6 -0.08 0.08 0.06 0.18 0.00 -0.10 0.04 0.01 -0.10 6 6 -0.15 -0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 -0.12 -0.05 0.25 8 6 0.09 -0.18 0.04 0.08 0.00 0.04 0.12 -0.05 -0.25 9 1 0.28 -0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 0.16 0.14 -0.13 0.25 0.00 -0.25 -0.10 0.02 0.25 11 1 -0.16 0.14 0.13 0.25 0.00 -0.25 0.10 0.02 -0.25 12 1 -0.28 -0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 -0.14 -0.08 0.40 14 1 0.17 -0.18 0.07 0.06 0.00 0.03 0.14 -0.08 -0.40 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 -0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 0.15 0.00 18 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 -0.11 0.07 0.19 19 1 0.01 -0.22 0.10 0.17 0.00 -0.03 0.11 0.07 -0.19 7 8 9 A A A Frequencies -- 227.6413 241.4604 287.6845 Red. masses -- 5.2896 13.2242 3.8457 Frc consts -- 0.1615 0.4543 0.1875 IR Inten -- 5.2484 83.8615 24.9215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 -0.03 0.01 -0.01 2 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 -0.03 -0.01 -0.01 3 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 0.04 0.01 -0.11 4 6 0.01 0.00 -0.15 0.01 0.02 0.06 -0.03 0.00 0.05 5 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 -0.03 0.00 0.05 6 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 0.04 -0.01 -0.11 7 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 -0.01 0.13 0.18 8 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 -0.01 -0.13 0.18 9 1 -0.24 0.00 0.37 0.09 -0.04 0.10 0.12 0.01 -0.26 10 1 0.09 0.00 -0.32 -0.01 0.07 0.15 -0.06 0.00 0.11 11 1 0.09 0.00 -0.32 0.01 0.07 -0.15 -0.06 0.00 0.11 12 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 0.12 -0.01 -0.26 13 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 14 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 0.11 -0.11 0.33 15 16 0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 0.02 16 8 0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 -0.17 17 8 0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 -0.08 18 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 19 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 -0.15 -0.28 0.25 10 11 12 A A A Frequencies -- 366.2241 410.2210 442.5178 Red. masses -- 3.6335 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.5059 0.5063 0.9948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 2 6 -0.05 0.00 -0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 3 6 -0.06 0.02 0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 4 6 -0.03 0.00 -0.03 -0.06 -0.08 0.09 -0.07 0.07 0.14 5 6 -0.03 0.00 -0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 6 6 -0.06 -0.02 0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 7 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 8 6 0.07 -0.22 0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 9 1 -0.10 0.02 0.13 -0.12 0.02 -0.15 0.20 -0.01 -0.14 10 1 -0.03 0.00 -0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 11 1 -0.03 0.00 -0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 12 1 -0.10 -0.02 0.13 0.12 0.02 0.15 -0.20 -0.01 0.14 13 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 14 1 0.27 -0.21 0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 15 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 19 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 13 14 15 A A A Frequencies -- 449.2843 486.3422 558.3656 Red. masses -- 2.9833 4.8320 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1102 0.3610 1.1513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.23 0.18 -0.02 0.09 -0.16 -0.02 -0.05 2 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 -0.16 0.02 -0.05 3 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.01 4 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 0.25 0.02 0.12 5 6 -0.04 0.00 0.03 0.14 0.13 0.10 0.25 -0.02 0.12 6 6 0.05 0.03 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 9 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 0.06 0.33 -0.03 10 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 0.14 -0.20 0.05 11 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 0.14 0.20 0.05 12 1 0.24 0.03 -0.49 0.08 0.10 -0.02 0.06 -0.33 -0.03 13 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 14 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 17 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 19 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 16 17 18 A A A Frequencies -- 708.2556 729.4416 741.3291 Red. masses -- 3.1354 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0285 3.3460 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 -0.02 0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 7 6 0.02 0.04 -0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 8 6 -0.02 0.04 0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 9 1 -0.20 -0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 0.03 -0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 11 1 -0.06 0.03 0.07 0.09 0.00 -0.21 0.02 -0.01 0.01 12 1 0.20 -0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 -0.02 0.06 -0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 14 1 0.02 0.06 0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 1 0.16 -0.06 -0.12 0.27 0.15 -0.32 -0.28 -0.17 0.34 19 1 -0.16 -0.06 0.12 0.27 -0.15 -0.32 0.28 -0.17 -0.34 19 20 21 A A A Frequencies -- 813.0169 820.6282 859.5122 Red. masses -- 1.2593 5.6163 2.7380 Frc consts -- 0.4904 2.2284 1.1918 IR Inten -- 73.9842 2.3849 6.3447 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 3 6 -0.03 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 -0.16 0.13 -0.05 0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 13 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 14 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 18 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 19 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 22 23 24 A A A Frequencies -- 894.3114 944.5280 955.8804 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6567 7.1891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.02 -0.01 0.01 0.04 0.02 -0.05 2 6 0.03 0.00 -0.06 -0.02 0.01 0.01 -0.04 0.02 0.05 3 6 -0.03 -0.03 0.10 0.02 -0.06 0.05 0.04 -0.09 0.00 4 6 -0.03 0.01 0.06 0.04 -0.02 -0.02 0.02 0.02 -0.03 5 6 0.03 0.01 -0.06 0.04 0.02 -0.02 -0.02 0.02 0.03 6 6 0.03 -0.03 -0.10 0.02 0.06 0.05 -0.04 -0.09 0.00 7 6 0.01 0.03 0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 8 6 -0.01 0.03 -0.01 -0.05 0.07 -0.07 -0.04 0.07 -0.07 9 1 0.27 -0.03 -0.48 0.13 -0.06 -0.15 0.05 -0.08 0.11 10 1 0.16 0.03 -0.31 -0.04 0.04 0.22 -0.03 0.14 0.20 11 1 -0.16 0.03 0.31 -0.04 -0.04 0.22 0.03 0.14 -0.20 12 1 -0.27 -0.03 0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.11 13 1 -0.11 0.02 -0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 14 1 0.11 0.02 0.06 0.31 0.05 0.20 0.33 0.06 0.21 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 1 0.14 -0.08 -0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 19 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 25 26 27 A A A Frequencies -- 956.6659 976.2064 985.6484 Red. masses -- 1.6688 2.9036 1.6946 Frc consts -- 0.8999 1.6303 0.9700 IR Inten -- 21.3382 194.9271 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 -0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 -0.03 0.02 0.05 0.01 0.00 -0.03 3 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 -0.05 0.01 0.08 4 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 0.01 0.07 -0.02 0.01 0.04 -0.06 0.00 0.13 6 6 0.06 0.04 -0.08 0.04 0.00 -0.07 0.05 0.01 -0.08 7 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 -0.01 -0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 0.01 -0.01 0.01 9 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 0.15 0.01 -0.33 10 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 -0.26 -0.03 0.51 11 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 0.26 -0.03 -0.51 12 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 -0.15 0.01 0.33 13 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 0.06 0.00 0.02 14 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 -0.06 0.00 -0.02 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 16 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 17 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 18 1 0.03 0.21 -0.16 -0.25 0.06 0.17 -0.02 0.07 -0.03 19 1 0.03 -0.21 -0.16 -0.25 -0.06 0.17 0.02 0.07 0.03 28 29 30 A A A Frequencies -- 1025.1308 1049.1276 1103.5043 Red. masses -- 1.7315 1.1966 1.8018 Frc consts -- 1.0721 0.7760 1.2927 IR Inten -- 38.3916 2.1941 3.3100 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 0.03 0.01 0.04 0.01 2 6 0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 -0.04 0.01 3 6 0.01 -0.03 0.02 0.00 -0.01 0.01 0.02 0.06 0.01 4 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.15 -0.03 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.15 -0.03 6 6 0.01 0.03 0.02 0.00 -0.01 -0.01 0.02 -0.06 0.01 7 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 0.01 -0.01 9 1 0.09 -0.03 -0.05 0.03 -0.01 -0.01 0.53 0.06 0.27 10 1 0.02 0.05 0.03 0.01 0.03 0.02 0.02 0.31 0.01 11 1 0.02 -0.05 0.03 -0.01 0.03 -0.02 0.02 -0.31 0.01 12 1 0.09 0.03 -0.05 -0.03 -0.01 0.01 0.53 -0.06 0.27 13 1 0.25 0.14 -0.35 -0.29 -0.11 0.31 0.04 -0.01 0.03 14 1 0.25 -0.15 -0.35 0.29 -0.11 -0.31 0.04 0.01 0.03 15 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 19 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 -0.05 -0.03 0.02 31 32 33 A A A Frequencies -- 1165.0130 1193.3588 1223.1771 Red. masses -- 1.3488 1.0583 17.7472 Frc consts -- 1.0786 0.8880 15.6444 IR Inten -- 11.2411 1.5604 220.8419 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 7 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 8 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 9 1 -0.30 -0.06 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 0.24 0.51 0.11 0.26 0.57 0.13 -0.01 -0.02 0.01 11 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 12 1 0.30 -0.05 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 14 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 18 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 19 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8082 1304.7012 1314.1125 Red. masses -- 1.3218 1.1456 1.1769 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4143 56.0382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.03 0.02 -0.05 0.00 0.06 0.01 0.03 2 6 0.05 -0.08 0.03 -0.02 -0.05 0.00 0.06 -0.01 0.03 3 6 0.01 0.03 0.00 -0.04 0.03 -0.02 0.01 0.02 0.00 4 6 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 0.05 -0.01 5 6 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.05 -0.01 6 6 -0.01 0.03 0.00 0.04 0.03 0.02 0.01 -0.02 0.00 7 6 0.00 0.03 0.01 0.01 0.00 0.01 0.02 -0.01 0.00 8 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 9 1 -0.61 0.04 -0.29 0.00 0.02 0.00 -0.18 0.02 -0.09 10 1 -0.05 -0.07 -0.02 0.10 0.20 0.05 -0.05 -0.03 -0.02 11 1 0.05 -0.07 0.02 -0.10 0.20 -0.05 -0.05 0.03 -0.02 12 1 0.61 0.04 0.29 0.00 0.02 0.00 -0.18 -0.02 -0.09 13 1 -0.07 0.01 0.00 -0.43 0.01 -0.28 -0.38 0.01 -0.26 14 1 0.07 0.01 0.00 0.43 0.01 0.28 -0.38 -0.01 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.12 0.00 -0.15 0.39 -0.02 -0.19 0.45 0.00 19 1 -0.05 -0.12 0.00 0.15 0.39 0.02 -0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7613 1381.9332 1449.2958 Red. masses -- 2.0052 1.9508 6.6470 Frc consts -- 2.1684 2.1950 8.2261 IR Inten -- 0.1100 1.9073 28.9054 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.04 0.05 0.07 0.02 0.17 0.36 0.08 2 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 0.17 -0.36 0.08 3 6 0.10 -0.08 0.05 0.06 0.00 0.03 -0.19 0.11 -0.10 4 6 0.04 0.07 0.02 -0.02 0.15 -0.01 0.03 -0.17 0.02 5 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 0.03 0.17 0.02 6 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 -0.19 -0.11 -0.10 7 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 -0.04 -0.02 -0.02 8 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 -0.04 0.02 -0.02 9 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 0.22 0.31 0.11 11 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 0.22 -0.31 0.11 12 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 -0.02 -0.04 0.00 13 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 14 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 19 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 40 41 42 A A A Frequencies -- 1532.3597 1640.5925 1651.9839 Red. masses -- 7.0135 9.5786 9.8628 Frc consts -- 9.7030 15.1899 15.8585 IR Inten -- 73.3794 3.5667 2.3333 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.06 0.05 2 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.06 0.05 3 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 4 6 0.08 0.02 0.04 0.08 0.05 0.04 -0.28 -0.32 -0.14 5 6 0.08 -0.02 0.04 -0.08 0.05 -0.04 -0.28 0.32 -0.14 6 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 0.29 -0.21 0.14 7 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 -0.13 0.07 -0.05 8 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 -0.13 -0.07 -0.05 9 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 0.04 0.18 0.01 10 1 0.10 0.08 0.04 0.00 -0.12 0.01 -0.19 -0.04 -0.10 11 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 -0.19 0.04 -0.10 12 1 0.24 0.04 0.09 0.09 -0.03 0.03 0.04 -0.18 0.01 13 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 14 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 15 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 19 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 43 44 45 A A A Frequencies -- 1729.2671 2698.7219 2702.1233 Red. masses -- 9.5876 1.0940 1.0953 Frc consts -- 16.8921 4.6943 4.7117 IR Inten -- 0.4877 17.2424 90.0453 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 -0.01 0.03 0.04 0.04 0.03 0.04 0.04 8 6 0.01 0.02 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 9 1 -0.08 0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 0.01 0.02 0.00 0.07 -0.36 -0.07 0.07 -0.38 -0.07 14 1 -0.01 0.02 0.00 -0.07 -0.36 0.07 0.07 0.38 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.02 -0.39 -0.15 -0.42 -0.38 -0.14 -0.42 19 1 0.01 0.00 -0.02 0.39 -0.15 0.42 -0.38 0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0326 2748.4171 2753.7078 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4661 53.1589 58.9502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 5 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.20 -0.17 11 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.20 0.17 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 19 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0114 2761.6529 2770.5841 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.0971 249.3736 21.1446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 4 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 7 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 8 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 11 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 12 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 13 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 14 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 19 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.986022574.075752756.86510 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 -0.00003 Z -0.02126 0.00003 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00530 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.2 (Joules/Mol) 82.55383 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.86 140.98 215.74 237.95 (Kelvin) 327.52 347.41 413.91 526.91 590.22 636.68 646.42 699.74 803.36 1019.02 1049.50 1066.61 1169.75 1180.70 1236.64 1286.71 1358.96 1375.30 1376.43 1404.54 1418.13 1474.93 1509.46 1587.69 1676.19 1716.97 1759.88 1825.53 1877.17 1890.71 1949.20 1988.29 2085.21 2204.72 2360.44 2376.83 2488.03 3882.85 3887.75 3948.05 3954.35 3961.97 3972.47 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.275 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188498D-43 -43.724694 -100.679829 Total V=0 0.613218D+17 16.787615 38.654912 Vib (Bot) 0.243393D-57 -57.613691 -132.660426 Vib (Bot) 1 0.279921D+01 0.447036 1.029339 Vib (Bot) 2 0.264972D+01 0.423200 0.974453 Vib (Bot) 3 0.209525D+01 0.321235 0.739671 Vib (Bot) 4 0.135232D+01 0.131079 0.301820 Vib (Bot) 5 0.122036D+01 0.086488 0.199147 Vib (Bot) 6 0.866103D+00 -0.062431 -0.143752 Vib (Bot) 7 0.811521D+00 -0.090700 -0.208846 Vib (Bot) 8 0.665569D+00 -0.176807 -0.407112 Vib (Bot) 9 0.498402D+00 -0.302421 -0.696349 Vib (Bot) 10 0.431214D+00 -0.365307 -0.841151 Vib (Bot) 11 0.389870D+00 -0.409081 -0.941943 Vib (Bot) 12 0.381912D+00 -0.418037 -0.962566 Vib (Bot) 13 0.342011D+00 -0.465960 -1.072912 Vib (Bot) 14 0.278795D+00 -0.554714 -1.277277 Vib (V=0) 0.791805D+03 2.898618 6.674315 Vib (V=0) 1 0.334352D+01 0.524204 1.207024 Vib (V=0) 2 0.319648D+01 0.504672 1.162050 Vib (V=0) 3 0.265408D+01 0.423914 0.976097 Vib (V=0) 4 0.194179D+01 0.288203 0.663611 Vib (V=0) 5 0.181882D+01 0.259789 0.598187 Vib (V=0) 6 0.150007D+01 0.176111 0.405510 Vib (V=0) 7 0.145319D+01 0.162322 0.373759 Vib (V=0) 8 0.133246D+01 0.124653 0.287024 Vib (V=0) 9 0.120598D+01 0.081339 0.187290 Vib (V=0) 10 0.116026D+01 0.064556 0.148645 Vib (V=0) 11 0.113403D+01 0.054626 0.125781 Vib (V=0) 12 0.112917D+01 0.052760 0.121484 Vib (V=0) 13 0.110578D+01 0.043669 0.100553 Vib (V=0) 14 0.107247D+01 0.030387 0.069968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904654D+06 5.956483 13.715308 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006321 -0.000005189 0.000001965 2 6 0.000000778 0.000006093 -0.000004578 3 6 -0.000000623 0.000004796 0.000000874 4 6 -0.000002329 0.000002028 0.000000323 5 6 -0.000001700 -0.000001924 -0.000000683 6 6 -0.000006756 -0.000006552 -0.000001541 7 6 0.000002909 -0.000003439 0.000002461 8 6 0.000002273 0.000000180 -0.000000176 9 1 -0.000000282 0.000000344 0.000001328 10 1 -0.000000114 0.000000275 -0.000000890 11 1 -0.000000185 -0.000000186 -0.000000591 12 1 -0.000000039 -0.000000671 -0.000000842 13 1 -0.000002615 0.000000837 0.000000400 14 1 0.000000738 0.000002156 0.000003316 15 16 -0.000004224 -0.000002815 -0.000000730 16 8 0.000001475 0.000001821 -0.000001546 17 8 0.000003124 -0.000000158 -0.000000784 18 1 0.000002246 -0.000000148 0.000000722 19 1 -0.000000995 0.000002553 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010110 RMS 0.000001884 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 --- -0.04199 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01481 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03193 0.03767 0.04069 0.04336 Eigenvalues --- 0.04550 0.04989 0.04999 0.05699 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12196 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27065 0.27391 0.27709 Eigenvalues --- 0.27990 0.31688 0.35716 0.39203 0.42877 Eigenvalues --- 0.49758 0.52288 0.57013 0.60770 0.63731 Eigenvalues --- 0.70468 Eigenvectors required to have negative eigenvalues: R17 R14 D11 D21 D24 1 -0.56795 -0.56794 -0.24224 0.24224 0.19985 D14 A31 A30 A24 R3 1 -0.19985 0.12036 0.10381 0.10380 0.09792 Angle between quadratic step and forces= 70.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005172 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 2.75872 -0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75393 -0.00001 0.00000 -0.00002 -0.00002 2.75391 R3 2.59704 0.00000 0.00000 -0.00001 -0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59704 0.00000 0.00000 -0.00001 -0.00001 2.59703 R6 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 -0.00001 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47479 0.00000 0.00000 0.00005 0.00005 4.47484 R15 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R17 4.47481 0.00000 0.00000 0.00002 0.00002 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 R20 2.69085 0.00000 0.00000 -0.00001 -0.00001 2.69085 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09115 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11852 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A6 2.11852 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00001 0.00001 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11517 0.00000 0.00000 0.00004 0.00004 2.11521 A20 1.59439 0.00000 0.00000 0.00001 0.00001 1.59440 A21 2.16691 0.00000 0.00000 -0.00002 -0.00002 2.16689 A22 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A23 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 1.44616 0.00000 0.00000 -0.00002 -0.00002 1.44614 A25 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A26 1.59439 0.00000 0.00000 0.00001 0.00001 1.59440 A27 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16689 A28 1.97796 0.00000 0.00000 -0.00007 -0.00007 1.97789 A29 1.95087 0.00000 0.00000 0.00004 0.00004 1.95092 A30 1.44616 0.00000 0.00000 -0.00002 -0.00002 1.44614 A31 1.27901 0.00000 0.00000 -0.00002 -0.00002 1.27900 A32 1.86947 0.00000 0.00000 -0.00007 -0.00007 1.86940 A33 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A34 1.86933 0.00000 0.00000 0.00007 0.00007 1.86940 A35 1.98250 0.00000 0.00000 -0.00008 -0.00008 1.98242 A36 2.24413 0.00000 0.00000 0.00006 0.00006 2.24419 D1 -0.00008 0.00000 0.00000 0.00007 0.00007 0.00000 D2 2.96243 0.00000 0.00000 0.00001 0.00001 2.96244 D3 -2.96252 0.00000 0.00000 0.00008 0.00008 -2.96244 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.02537 0.00000 0.00000 -0.00003 -0.00003 0.02534 D6 -3.13335 0.00000 0.00000 -0.00005 -0.00005 -3.13341 D7 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D8 -0.17386 0.00000 0.00000 -0.00006 -0.00006 -0.17392 D9 2.86160 0.00000 0.00000 -0.00003 -0.00003 2.86157 D10 0.79323 0.00000 0.00000 -0.00001 -0.00001 0.79322 D11 -0.64290 0.00000 0.00000 0.00000 0.00000 -0.64290 D12 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09463 D13 -2.16297 0.00000 0.00000 -0.00001 -0.00001 -2.16298 D14 2.68408 0.00000 0.00000 0.00000 0.00000 2.68408 D15 -0.02527 0.00000 0.00000 -0.00007 -0.00007 -0.02534 D16 3.13349 0.00000 0.00000 -0.00009 -0.00009 3.13341 D17 -2.98483 0.00000 0.00000 -0.00001 -0.00001 -2.98483 D18 0.17394 0.00000 0.00000 -0.00002 -0.00002 0.17392 D19 -2.86164 0.00000 0.00000 0.00007 0.00007 -2.86157 D20 -0.79321 0.00000 0.00000 -0.00001 -0.00001 -0.79322 D21 0.64293 0.00000 0.00000 -0.00003 -0.00003 0.64290 D22 0.09463 0.00000 0.00000 0.00000 0.00000 0.09463 D23 2.16306 0.00000 0.00000 -0.00008 -0.00008 2.16298 D24 -2.68399 0.00000 0.00000 -0.00009 -0.00009 -2.68408 D25 0.02599 0.00000 0.00000 0.00002 0.00002 0.02600 D26 -3.12070 0.00000 0.00000 0.00003 0.00003 -3.12068 D27 -3.13352 0.00000 0.00000 0.00003 0.00003 -3.13348 D28 0.00298 0.00000 0.00000 0.00004 0.00004 0.00302 D29 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D30 3.13666 0.00000 0.00000 0.00003 0.00003 3.13670 D31 -3.13672 0.00000 0.00000 0.00002 0.00002 -3.13670 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D33 -0.02598 0.00000 0.00000 -0.00002 -0.00002 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D35 3.12070 0.00000 0.00000 -0.00002 -0.00002 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87974 0.00000 0.00000 0.00000 0.00000 -0.87973 D38 -2.68143 0.00000 0.00000 -0.00009 -0.00009 -2.68151 D39 1.02185 0.00000 0.00000 -0.00009 -0.00009 1.02176 D40 -3.06230 0.00000 0.00000 -0.00003 -0.00003 -3.06233 D41 1.41919 0.00000 0.00000 -0.00012 -0.00012 1.41907 D42 -1.16072 0.00000 0.00000 -0.00013 -0.00013 -1.16084 D43 1.28910 0.00000 0.00000 -0.00002 -0.00002 1.28909 D44 -0.51259 0.00000 0.00000 -0.00011 -0.00011 -0.51270 D45 -3.09250 0.00000 0.00000 -0.00011 -0.00011 -3.09261 D46 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D47 2.68162 0.00000 0.00000 -0.00010 -0.00010 2.68151 D48 -1.02175 0.00000 0.00000 -0.00001 -0.00001 -1.02176 D49 3.06236 0.00000 0.00000 -0.00003 -0.00003 3.06233 D50 -1.41894 0.00000 0.00000 -0.00013 -0.00013 -1.41907 D51 1.16088 0.00000 0.00000 -0.00004 -0.00004 1.16084 D52 -1.28909 0.00000 0.00000 0.00000 0.00000 -1.28909 D53 0.51279 0.00000 0.00000 -0.00009 -0.00009 0.51270 D54 3.09261 0.00000 0.00000 0.00000 0.00000 3.09261 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.542006D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9771 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8142 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.382 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9782 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8135 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3821 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4117 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1428 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5944 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5946 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7814 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6233 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4118 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1429 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4378 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1904 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3518 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.1551 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3264 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.7797 -DE/DX = 0.0 ! ! A24 A(15,7,18) 82.859 -DE/DX = 0.0 ! ! A25 A(2,8,14) 121.193 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.352 -DE/DX = 0.0 ! ! A27 A(2,8,19) 124.1545 -DE/DX = 0.0 ! ! A28 A(14,8,15) 113.3285 -DE/DX = 0.0 ! ! A29 A(14,8,19) 111.7767 -DE/DX = 0.0 ! ! A30 A(15,8,19) 82.859 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2821 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.1129 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.5841 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1047 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5887 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5791 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0043 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7349 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7399 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4538 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5278 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0201 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9615 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9575 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4488 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -36.8357 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4203 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.929 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 153.7865 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4481 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5359 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0179 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9661 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9599 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4476 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8372 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4217 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9341 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.7812 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4889 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8032 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5374 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1705 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0019 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7175 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7207 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0014 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4884 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5354 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8032 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.173 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4052 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -153.6345 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 58.5475 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -175.4568 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 81.3139 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -66.5041 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 73.8601 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -29.3693 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -177.1873 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 50.4052 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 153.6453 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -58.5417 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4606 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -81.2993 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 66.5137 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -73.8594 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 29.3807 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 17:11:02 2016.