Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4420. 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 30-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.c hk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -5.86965 -4.47675 -0.00195 C -4.42387 -4.47675 -0.00195 C -3.72518 -3.28631 -0.00195 C -4.45168 -2.08382 -0.00182 C -5.84164 -2.08382 -0.0017 C -6.56819 -3.28629 -0.00169 C -6.29665 -5.87047 -0.00218 C -3.99689 -5.87031 -0.00209 H -2.6264 -3.26977 -0.00209 H -3.90571 -1.12858 -0.0018 H -6.38765 -1.12861 -0.00146 H -7.66695 -3.26958 -0.00149 H -6.8793 -6.06953 -0.87727 H -3.4143 -6.06964 0.87298 S -5.14703 -6.68195 -0.00227 H -6.87935 -6.06981 0.87282 H -3.41418 -6.06943 -0.87713 O -3.96653 -7.86319 -0.00238 O -6.32827 -7.86244 -0.00255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,15) 1.4072 estimate D2E/DX2 ! ! R15 R(7,16) 1.07 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.4077 estimate D2E/DX2 ! ! R18 R(8,17) 1.07 estimate D2E/DX2 ! ! R19 R(15,18) 1.67 estimate D2E/DX2 ! ! R20 R(15,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,15) 108.183 estimate D2E/DX2 ! ! A21 A(1,7,16) 109.7261 estimate D2E/DX2 ! ! A22 A(13,7,15) 109.7261 estimate D2E/DX2 ! ! A23 A(13,7,16) 109.731 estimate D2E/DX2 ! ! A24 A(15,7,16) 109.7261 estimate D2E/DX2 ! ! A25 A(2,8,14) 109.7276 estimate D2E/DX2 ! ! A26 A(2,8,15) 108.1756 estimate D2E/DX2 ! ! A27 A(2,8,17) 109.7276 estimate D2E/DX2 ! ! A28 A(14,8,15) 109.7276 estimate D2E/DX2 ! ! A29 A(14,8,17) 109.7325 estimate D2E/DX2 ! ! A30 A(15,8,17) 109.7276 estimate D2E/DX2 ! ! A31 A(7,15,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,15,19) 80.1989 estimate D2E/DX2 ! ! A33 A(8,15,18) 80.2283 estimate D2E/DX2 ! ! A34 A(18,15,19) 90.0 estimate D2E/DX2 ! ! A35 L(7,15,18,19,-1) 170.1989 estimate D2E/DX2 ! ! A36 L(8,15,19,18,-1) 170.2283 estimate D2E/DX2 ! ! A37 L(7,15,18,19,-2) 180.0015 estimate D2E/DX2 ! ! A38 L(8,15,19,18,-2) 180.0015 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) -119.6802 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.0018 estimate D2E/DX2 ! ! D11 D(2,1,7,16) 119.6838 estimate D2E/DX2 ! ! D12 D(6,1,7,13) 60.3229 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -179.9951 estimate D2E/DX2 ! ! D14 D(6,1,7,16) -60.313 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -119.6761 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0041 estimate D2E/DX2 ! ! D21 D(1,2,8,17) 119.6843 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.3308 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.989 estimate D2E/DX2 ! ! D24 D(3,2,8,17) -60.3088 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,15,19) -179.9979 estimate D2E/DX2 ! ! D39 D(13,7,15,8) 119.6828 estimate D2E/DX2 ! ! D40 D(13,7,15,19) -60.3159 estimate D2E/DX2 ! ! D41 D(16,7,15,8) -119.6813 estimate D2E/DX2 ! ! D42 D(16,7,15,19) 60.32 estimate D2E/DX2 ! ! D43 D(2,8,15,7) -0.003 estimate D2E/DX2 ! ! D44 D(2,8,15,18) 179.9982 estimate D2E/DX2 ! ! D45 D(14,8,15,7) 119.6771 estimate D2E/DX2 ! ! D46 D(14,8,15,18) -60.3216 estimate D2E/DX2 ! ! D47 D(17,8,15,7) -119.6832 estimate D2E/DX2 ! ! D48 D(17,8,15,18) 60.3181 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.869650 -4.476747 -0.001946 2 6 0 -4.423871 -4.476747 -0.001946 3 6 0 -3.725183 -3.286307 -0.001946 4 6 0 -4.451678 -2.083819 -0.001816 5 6 0 -5.841641 -2.083820 -0.001699 6 6 0 -6.568191 -3.286285 -0.001694 7 6 0 -6.296654 -5.870466 -0.002176 8 6 0 -3.996894 -5.870306 -0.002089 9 1 0 -2.626396 -3.269774 -0.002093 10 1 0 -3.905711 -1.128577 -0.001796 11 1 0 -6.387646 -1.128611 -0.001461 12 1 0 -7.666953 -3.269583 -0.001492 13 1 0 -6.879299 -6.069534 -0.877274 14 1 0 -3.414304 -6.069645 0.872984 15 16 0 -5.147029 -6.681946 -0.002268 16 1 0 -6.879352 -6.069807 0.872825 17 1 0 -3.414184 -6.069428 -0.877132 18 8 0 -3.966532 -7.863185 -0.002384 19 8 0 -6.328269 -7.862443 -0.002547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.079077 3.054881 4.296627 4.748231 4.210615 14 H 3.054759 2.078954 2.934129 4.210490 4.748035 15 S 2.320578 2.320746 3.681306 4.650407 4.650296 16 H 2.079077 3.054906 4.296728 4.748336 4.210668 17 H 3.054815 2.078954 2.934013 4.210422 4.748052 18 O 3.884562 3.417181 4.583237 5.799693 6.075944 19 O 3.416617 3.884542 5.264701 6.075697 5.799077 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 2.934264 1.070000 3.018924 5.166409 5.832816 14 H 4.296412 3.018861 1.070000 3.037406 5.041911 15 S 3.681062 1.407174 1.407683 4.242229 5.690411 16 H 2.934212 1.070000 3.018913 5.166555 5.832945 17 H 4.296514 3.018902 1.070000 3.037164 5.041807 18 O 5.264660 3.066007 1.993111 4.784913 6.734883 19 O 4.582443 1.992228 3.066581 5.898853 7.156377 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.041973 3.037617 0.000000 14 H 5.832601 5.166244 3.881958 0.000000 15 S 5.690225 4.241962 2.035054 2.035514 0.000000 16 H 5.041980 3.037433 1.750099 3.465048 2.035054 17 H 5.832662 5.166422 3.465115 1.750116 2.035514 18 O 7.156555 5.898669 3.530840 2.070752 1.670000 19 O 6.734094 4.783978 2.069615 3.531554 1.670000 16 17 18 19 16 H 0.000000 17 H 3.881976 0.000000 18 O 3.530824 2.070709 0.000000 19 O 2.069665 3.531528 2.361737 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 0.686772 -0.722840 -0.000134 2 6 0 0.686963 0.722939 -0.000134 3 6 0 1.877496 1.421470 -0.000134 4 6 0 3.079888 0.694815 -0.000264 5 6 0 3.079703 -0.695148 -0.000381 6 6 0 1.877142 -1.421538 -0.000386 7 6 0 -0.707003 -1.149660 0.000096 8 6 0 -0.706539 1.150100 0.000009 9 1 0 1.894174 2.520254 0.000013 10 1 0 4.035202 1.240656 -0.000284 11 1 0 4.034840 -1.241279 -0.000619 12 1 0 1.893698 -2.520303 -0.000588 13 1 0 -0.906148 -1.732278 0.875194 14 1 0 -0.905800 1.732717 -0.875064 15 16 0 -1.518331 0.000073 0.000188 16 1 0 -0.906421 -1.732331 -0.874905 17 1 0 -0.905584 1.732837 0.875052 18 8 0 -2.699414 1.180726 0.000304 19 8 0 -2.698985 -1.181010 0.000467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8066304 0.7341725 0.5861112 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.2441629936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.342203132622 A.U. after 20 cycles NFock= 19 Conv=0.94D-08 -V/T= 1.0099 ********************************************************************** 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 -- -1.33835 -1.13612 -1.10529 -1.00581 -0.99289 Alpha occ. eigenvalues -- -0.88817 -0.84797 -0.80656 -0.75813 -0.74209 Alpha occ. eigenvalues -- -0.70400 -0.67493 -0.62655 -0.61178 -0.60428 Alpha occ. eigenvalues -- -0.57970 -0.56301 -0.55735 -0.52185 -0.50390 Alpha occ. eigenvalues -- -0.49763 -0.48243 -0.40430 -0.40071 -0.39132 Alpha occ. eigenvalues -- -0.36908 -0.33268 -0.32377 -0.30217 Alpha virt. eigenvalues -- -0.04077 -0.03321 0.01920 0.03250 0.04827 Alpha virt. eigenvalues -- 0.06308 0.07343 0.10501 0.12797 0.13582 Alpha virt. eigenvalues -- 0.13666 0.13850 0.14230 0.14554 0.15868 Alpha virt. eigenvalues -- 0.16321 0.16760 0.17102 0.18197 0.18423 Alpha virt. eigenvalues -- 0.18673 0.19334 0.21444 0.33664 0.34023 Alpha virt. eigenvalues -- 0.34599 0.35038 0.38058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.037705 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.037471 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.134023 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.131926 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.131985 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133947 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.887800 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.887828 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832219 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839335 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839335 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832228 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 0.691300 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.691440 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.350320 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.691309 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.691436 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 7.079063 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 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 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 7.079330 Mulliken charges: 1 1 C -0.037705 2 C -0.037471 3 C -0.134023 4 C -0.131926 5 C -0.131985 6 C -0.133947 7 C -0.887800 8 C -0.887828 9 H 0.167781 10 H 0.160665 11 H 0.160665 12 H 0.167772 13 H 0.308700 14 H 0.308560 15 S 2.649680 16 H 0.308691 17 H 0.308564 18 O -1.079063 19 O -1.079330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037705 2 C -0.037471 3 C 0.033758 4 C 0.028739 5 C 0.028681 6 C 0.033825 7 C -0.270409 8 C -0.270704 15 S 2.649680 18 O -1.079063 19 O -1.079330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.2844 Y= 0.0016 Z= -0.0021 Tot= 12.2844 N-N= 3.472441629936D+02 E-N=-6.212434564432D+02 KE=-3.441485063076D+01 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 0.017429198 0.074620149 0.000020237 2 6 -0.017418187 0.074680563 -0.000001922 3 6 0.007568412 -0.003940646 -0.000002625 4 6 0.000717834 0.008477909 -0.000001581 5 6 -0.000719858 0.008475446 0.000016712 6 6 -0.007593905 -0.003904339 -0.000005499 7 6 -0.197611069 0.219931544 0.000037063 8 6 0.197192486 0.219254155 0.000040011 9 1 -0.004257762 -0.000446052 0.000004446 10 1 -0.001950024 -0.003634629 -0.000000786 11 1 0.001953016 -0.003626397 -0.000005943 12 1 0.004241250 -0.000452433 -0.000004732 13 1 -0.049721833 -0.001855328 -0.031332196 14 1 0.049662585 -0.001908042 0.031287111 15 16 0.000576377 -0.617945530 -0.000103069 16 1 -0.049723246 -0.001866347 0.031327317 17 1 0.049667624 -0.001900774 -0.031281425 18 8 -0.064045246 0.018181089 0.000001735 19 8 0.064032347 0.017859663 0.000005145 ------------------------------------------------------------------- Cartesian Forces: Max 0.617945530 RMS 0.101826465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.368394903 RMS 0.058231004 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01640 0.01644 0.01893 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.03650 Eigenvalues --- 0.04322 0.05008 0.05829 0.06995 0.08103 Eigenvalues --- 0.08194 0.10952 0.10967 0.11360 0.11739 Eigenvalues --- 0.13346 0.15777 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22608 0.24038 0.24168 Eigenvalues --- 0.24645 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34816 0.34874 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37283 0.39757 0.39757 0.42018 Eigenvalues --- 0.43668 0.46216 0.47671 0.48700 1.05544 Eigenvalues --- 1.12481 RFO step: Lambda=-3.07168847D-01 EMin= 1.63956036D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.04622155 RMS(Int)= 0.00087610 Iteration 2 RMS(Cart)= 0.00116651 RMS(Int)= 0.00042964 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00042964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.04238 0.00000 -0.00228 -0.00373 2.72839 R2 2.60834 0.00451 0.00000 0.00149 0.00142 2.60976 R3 2.75459 0.08693 0.00000 0.06164 0.06124 2.81583 R4 2.60845 0.00447 0.00000 0.00146 0.00139 2.60983 R5 2.75428 0.08705 0.00000 0.06166 0.06126 2.81554 R6 2.65490 0.00171 0.00000 0.00305 0.00313 2.65802 R7 2.07664 -0.00426 0.00000 -0.00369 -0.00369 2.07295 R8 2.62665 -0.00596 0.00000 -0.00091 -0.00076 2.62589 R9 2.07919 -0.00412 0.00000 -0.00357 -0.00357 2.07561 R10 2.65491 0.00170 0.00000 0.00305 0.00313 2.65804 R11 2.07917 -0.00412 0.00000 -0.00357 -0.00357 2.07560 R12 2.07660 -0.00425 0.00000 -0.00367 -0.00367 2.07293 R13 2.02201 0.05305 0.00000 0.04356 0.04356 2.06557 R14 2.65917 0.36839 0.00000 0.15074 0.15177 2.81095 R15 2.02201 0.05304 0.00000 0.04356 0.04356 2.06557 R16 2.02201 0.05298 0.00000 0.04351 0.04351 2.06552 R17 2.66013 0.36755 0.00000 0.15071 0.15174 2.81188 R18 2.02201 0.05298 0.00000 0.04351 0.04351 2.06552 R19 3.15584 -0.05813 0.00000 -0.04603 -0.04603 3.10982 R20 3.15584 -0.05792 0.00000 -0.04586 -0.04586 3.10999 A1 2.10144 -0.01153 0.00000 -0.00126 -0.00093 2.10051 A2 1.86809 0.05860 0.00000 0.01443 0.01301 1.88110 A3 2.31365 -0.04707 0.00000 -0.01317 -0.01208 2.30157 A4 2.10154 -0.01158 0.00000 -0.00128 -0.00094 2.10060 A5 1.86811 0.05866 0.00000 0.01442 0.01300 1.88111 A6 2.31354 -0.04708 0.00000 -0.01314 -0.01206 2.30148 A7 2.06738 0.01176 0.00000 0.00320 0.00292 2.07029 A8 2.11658 -0.00628 0.00000 -0.00207 -0.00193 2.11465 A9 2.09922 -0.00548 0.00000 -0.00113 -0.00099 2.09824 A10 2.11427 -0.00018 0.00000 -0.00192 -0.00197 2.11230 A11 2.07888 -0.00002 0.00000 0.00082 0.00085 2.07973 A12 2.09003 0.00021 0.00000 0.00110 0.00112 2.09116 A13 2.11431 -0.00020 0.00000 -0.00193 -0.00198 2.11233 A14 2.09008 0.00021 0.00000 0.00109 0.00112 2.09120 A15 2.07880 -0.00001 0.00000 0.00083 0.00086 2.07966 A16 2.06743 0.01173 0.00000 0.00318 0.00290 2.07034 A17 2.11664 -0.00627 0.00000 -0.00207 -0.00193 2.11471 A18 2.09911 -0.00546 0.00000 -0.00111 -0.00097 2.09814 A19 1.91508 -0.00743 0.00000 -0.01583 -0.01640 1.89868 A20 1.88815 0.00622 0.00000 0.03007 0.03068 1.91883 A21 1.91508 -0.00743 0.00000 -0.01583 -0.01640 1.89868 A22 1.91508 0.01136 0.00000 0.01060 0.01048 1.92557 A23 1.91517 -0.01377 0.00000 -0.01894 -0.01920 1.89597 A24 1.91508 0.01137 0.00000 0.01060 0.01048 1.92557 A25 1.91511 -0.00742 0.00000 -0.01578 -0.01635 1.89876 A26 1.88802 0.00634 0.00000 0.03006 0.03067 1.91869 A27 1.91511 -0.00742 0.00000 -0.01578 -0.01634 1.89877 A28 1.91511 0.01129 0.00000 0.01055 0.01043 1.92554 A29 1.91519 -0.01376 0.00000 -0.01894 -0.01919 1.89600 A30 1.91511 0.01129 0.00000 0.01055 0.01043 1.92554 A31 1.91241 -0.12983 0.00000 -0.08898 -0.08736 1.82505 A32 1.39974 0.09073 0.00000 0.06819 0.06738 1.46711 A33 1.40025 0.09044 0.00000 0.06782 0.06701 1.46726 A34 1.57080 -0.05135 0.00000 -0.04703 -0.04703 1.52376 A35 2.97053 0.03938 0.00000 0.02115 0.02034 2.99087 A36 2.97104 0.03910 0.00000 0.02079 0.01998 2.99102 A37 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A38 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D2 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D3 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D6 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D7 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14145 D8 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D9 -2.08881 -0.01317 0.00000 -0.02165 -0.02148 -2.11030 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 2.08888 0.01317 0.00000 0.02166 0.02149 2.11036 D12 1.05283 -0.01318 0.00000 -0.02166 -0.02149 1.03135 D13 -3.14151 -0.00001 0.00000 0.00000 0.00000 -3.14151 D14 -1.05266 0.01317 0.00000 0.02165 0.02148 -1.03118 D15 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D17 3.14156 0.00001 0.00000 0.00000 0.00000 3.14157 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -2.08874 -0.01316 0.00000 -0.02162 -0.02145 -2.11019 D20 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D21 2.08888 0.01316 0.00000 0.02162 0.02145 2.11034 D22 1.05297 -0.01316 0.00000 -0.02162 -0.02145 1.03152 D23 -3.14140 -0.00001 0.00000 0.00000 0.00000 -3.14140 D24 -1.05259 0.01316 0.00000 0.02162 0.02145 -1.03114 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D28 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 3.14145 0.00000 0.00000 0.00001 0.00001 3.14145 D31 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D32 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D33 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D34 3.14148 0.00000 0.00000 0.00001 0.00000 3.14148 D35 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14156 D36 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14155 D39 2.08886 0.00135 0.00000 0.00503 0.00524 2.09410 D40 -1.05271 0.00135 0.00000 0.00503 0.00524 -1.04747 D41 -2.08883 -0.00136 0.00000 -0.00503 -0.00524 -2.09407 D42 1.05278 -0.00135 0.00000 -0.00503 -0.00524 1.04755 D43 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D44 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D45 2.08876 0.00139 0.00000 0.00505 0.00526 2.09402 D46 -1.05281 0.00139 0.00000 0.00506 0.00527 -1.04754 D47 -2.08887 -0.00139 0.00000 -0.00506 -0.00527 -2.09413 D48 1.05275 -0.00139 0.00000 -0.00505 -0.00526 1.04749 Item Value Threshold Converged? Maximum Force 0.368395 0.000450 NO RMS Force 0.058231 0.000300 NO Maximum Displacement 0.210952 0.001800 NO RMS Displacement 0.045926 0.001200 NO Predicted change in Energy=-1.376459D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.868667 -4.454530 -0.001943 2 6 0 -4.424863 -4.454550 -0.001945 3 6 0 -3.726911 -3.262827 -0.001944 4 6 0 -4.451867 -2.057479 -0.001811 5 6 0 -5.841429 -2.057456 -0.001694 6 6 0 -6.566468 -3.262764 -0.001692 7 6 0 -6.323676 -5.873432 -0.002175 8 6 0 -3.969926 -5.873317 -0.002091 9 1 0 -2.630059 -3.247423 -0.002088 10 1 0 -3.905753 -1.104501 -0.001791 11 1 0 -6.387548 -1.104489 -0.001460 12 1 0 -7.663303 -3.247182 -0.001495 13 1 0 -6.937373 -6.046153 -0.890041 14 1 0 -3.356329 -6.046395 0.885741 15 16 0 -5.147068 -6.783497 -0.002284 16 1 0 -6.937424 -6.046430 0.885601 17 1 0 -3.356206 -6.046177 -0.889881 18 8 0 -4.011291 -7.974359 -0.002399 19 8 0 -6.283275 -7.974074 -0.002563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443804 0.000000 3 C 2.450974 1.381065 0.000000 4 C 2.784452 2.397223 1.406565 0.000000 5 C 2.397229 2.784370 2.433948 1.389562 0.000000 6 C 1.381026 2.450883 2.839557 2.433978 1.406574 7 C 1.490072 2.370384 3.682180 4.250313 3.846327 8 C 2.370268 1.489922 2.621777 3.846152 4.250096 9 H 3.456253 2.162978 1.096960 2.175994 3.424751 10 H 3.882748 3.390030 2.165723 1.098366 2.157538 11 H 3.389988 3.882659 3.425991 2.157557 1.098359 12 H 2.162963 3.456187 3.936423 3.424720 2.175930 13 H 2.112845 3.103969 4.340816 4.782908 4.230834 14 H 3.103846 2.112752 2.945092 4.230769 4.782771 15 S 2.438194 2.438355 3.796309 4.776876 4.776777 16 H 2.112847 3.103995 4.340919 4.783014 4.230887 17 H 3.103906 2.112755 2.944977 4.230703 4.782792 18 O 3.979829 3.544023 4.720107 5.933260 6.193476 19 O 3.543881 3.980044 5.360117 6.193558 5.933094 6 7 8 9 10 6 C 0.000000 7 C 2.621933 0.000000 8 C 3.681985 2.353750 0.000000 9 H 3.936439 4.531967 2.947976 0.000000 10 H 3.426005 5.346874 4.769248 2.493894 0.000000 11 H 2.165679 4.769371 5.346645 4.325609 2.481796 12 H 1.096945 2.948184 4.531845 5.033243 4.325536 13 H 2.945163 1.093052 3.102268 5.212898 5.865120 14 H 4.340637 3.102170 1.093025 3.024889 5.050931 15 S 3.796084 1.487489 1.487982 4.340409 5.813077 16 H 2.945113 1.093051 3.102259 5.213044 5.865250 17 H 4.340743 3.102215 1.093025 3.024647 5.050828 18 O 5.359856 3.124263 2.101449 4.924604 6.870669 19 O 4.719814 2.101031 3.124862 5.973878 7.269364 11 12 13 14 15 11 H 0.000000 12 H 2.493729 0.000000 13 H 5.050933 3.025017 0.000000 14 H 5.864968 5.212754 3.997158 0.000000 15 S 5.812910 4.340157 2.130019 2.130412 0.000000 16 H 5.050942 3.024835 1.775641 3.581095 2.130019 17 H 5.865033 5.212934 3.581167 1.775622 2.130412 18 O 7.269231 5.973558 3.614947 2.221443 1.645643 19 O 6.870377 4.924225 2.220888 3.615528 1.645734 16 17 18 19 16 H 0.000000 17 H 3.997181 0.000000 18 O 3.614928 2.221407 0.000000 19 O 2.220937 3.615502 2.271983 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 0.736177 -0.721868 -0.000142 2 6 0 0.736341 0.721935 -0.000139 3 6 0 1.928152 1.419736 -0.000141 4 6 0 3.133408 0.694627 -0.000273 5 6 0 3.133254 -0.694935 -0.000391 6 6 0 1.927854 -1.419821 -0.000392 7 6 0 -0.682782 -1.176698 0.000091 8 6 0 -0.682369 1.177052 0.000007 9 1 0 1.943695 2.516586 0.000004 10 1 0 4.086455 1.240621 -0.000293 11 1 0 4.086153 -1.241175 -0.000625 12 1 0 1.943298 -2.516658 -0.000590 13 1 0 -0.855581 -1.790373 0.887956 14 1 0 -0.855369 1.790671 -0.887825 15 16 0 -1.592698 0.000025 0.000200 16 1 0 -0.855858 -1.790424 -0.887685 17 1 0 -0.855151 1.790794 0.887797 18 8 0 -2.783416 1.135953 0.000314 19 8 0 -2.783420 -1.136030 0.000479 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8238794 0.6971311 0.5630636 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 343.5649350393 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.203128831986 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0059 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 0.017723816 0.030366831 0.000012972 2 6 -0.017717857 0.030414879 -0.000007173 3 6 0.006464259 -0.004737845 -0.000002334 4 6 0.001317507 0.005901399 -0.000001659 5 6 -0.001320238 0.005896894 0.000015759 6 6 -0.006486001 -0.004713311 -0.000005657 7 6 -0.126432968 0.168420877 0.000029988 8 6 0.126124255 0.167959420 0.000027605 9 1 -0.003515282 -0.000225310 0.000004144 10 1 -0.001512892 -0.003127366 -0.000000757 11 1 0.001515775 -0.003121373 -0.000005537 12 1 0.003504128 -0.000230916 -0.000004429 13 1 -0.031198518 -0.001225686 -0.014472823 14 1 0.031169092 -0.001251314 0.014458387 15 16 0.000375031 -0.477754024 -0.000079260 16 1 -0.031199285 -0.001231184 0.014469860 17 1 0.031171332 -0.001248193 -0.014454481 18 8 -0.047934057 0.045001246 0.000006632 19 8 0.047951904 0.044904976 0.000008764 ------------------------------------------------------------------- Cartesian Forces: Max 0.477754024 RMS 0.076412413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.244307105 RMS 0.038082606 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.39D-01 DEPred=-1.38D-01 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1905D-01 Trust test= 1.01D+00 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07560975 RMS(Int)= 0.01289923 Iteration 2 RMS(Cart)= 0.01673183 RMS(Int)= 0.00247355 Iteration 3 RMS(Cart)= 0.00013716 RMS(Int)= 0.00247184 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00247184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72839 0.01852 -0.00746 0.00000 -0.01540 2.71299 R2 2.60976 0.00122 0.00284 0.00000 0.00240 2.61216 R3 2.81583 0.03601 0.12248 0.00000 0.12021 2.93603 R4 2.60983 0.00119 0.00278 0.00000 0.00233 2.61217 R5 2.81554 0.03612 0.12252 0.00000 0.12025 2.93579 R6 2.65802 0.00076 0.00625 0.00000 0.00670 2.66472 R7 2.07295 -0.00352 -0.00738 0.00000 -0.00738 2.06558 R8 2.62589 -0.00333 -0.00152 0.00000 -0.00065 2.62525 R9 2.07561 -0.00347 -0.00715 0.00000 -0.00715 2.06846 R10 2.65804 0.00076 0.00625 0.00000 0.00670 2.66474 R11 2.07560 -0.00346 -0.00714 0.00000 -0.00714 2.06846 R12 2.07293 -0.00351 -0.00735 0.00000 -0.00735 2.06558 R13 2.06557 0.02947 0.08712 0.00000 0.08712 2.15269 R14 2.81095 0.24431 0.30355 0.00000 0.30876 3.11971 R15 2.06557 0.02947 0.08712 0.00000 0.08712 2.15269 R16 2.06552 0.02944 0.08702 0.00000 0.08702 2.15254 R17 2.81188 0.24374 0.30349 0.00000 0.30871 3.12059 R18 2.06552 0.02944 0.08702 0.00000 0.08702 2.15254 R19 3.10982 -0.06565 -0.09205 0.00000 -0.09205 3.01776 R20 3.10999 -0.06559 -0.09171 0.00000 -0.09171 3.01827 A1 2.10051 -0.00581 -0.00185 0.00000 0.00001 2.10053 A2 1.88110 0.03852 0.02601 0.00000 0.01792 1.89902 A3 2.30157 -0.03271 -0.02416 0.00000 -0.01794 2.28364 A4 2.10060 -0.00586 -0.00189 0.00000 -0.00002 2.10057 A5 1.88111 0.03857 0.02600 0.00000 0.01791 1.89902 A6 2.30148 -0.03271 -0.02411 0.00000 -0.01789 2.28359 A7 2.07029 0.00672 0.00584 0.00000 0.00424 2.07453 A8 2.11465 -0.00354 -0.00387 0.00000 -0.00307 2.11159 A9 2.09824 -0.00318 -0.00197 0.00000 -0.00117 2.09707 A10 2.11230 -0.00087 -0.00394 0.00000 -0.00421 2.10809 A11 2.07973 0.00018 0.00170 0.00000 0.00183 2.08156 A12 2.09116 0.00069 0.00225 0.00000 0.00238 2.09354 A13 2.11233 -0.00088 -0.00396 0.00000 -0.00423 2.10810 A14 2.09120 0.00069 0.00224 0.00000 0.00237 2.09357 A15 2.07966 0.00020 0.00172 0.00000 0.00186 2.08152 A16 2.07034 0.00670 0.00581 0.00000 0.00421 2.07455 A17 2.11471 -0.00354 -0.00387 0.00000 -0.00307 2.11164 A18 2.09814 -0.00316 -0.00194 0.00000 -0.00114 2.09700 A19 1.89868 -0.00295 -0.03280 0.00000 -0.03601 1.86267 A20 1.91883 0.00178 0.06136 0.00000 0.06439 1.98322 A21 1.89868 -0.00295 -0.03280 0.00000 -0.03601 1.86268 A22 1.92557 0.00749 0.02097 0.00000 0.02041 1.94597 A23 1.89597 -0.01128 -0.03840 0.00000 -0.04000 1.85596 A24 1.92557 0.00749 0.02097 0.00000 0.02041 1.94598 A25 1.89876 -0.00296 -0.03269 0.00000 -0.03590 1.86287 A26 1.91869 0.00186 0.06134 0.00000 0.06438 1.98307 A27 1.89877 -0.00296 -0.03269 0.00000 -0.03589 1.86287 A28 1.92554 0.00745 0.02086 0.00000 0.02030 1.94584 A29 1.89600 -0.01127 -0.03838 0.00000 -0.03997 1.85604 A30 1.92554 0.00745 0.02086 0.00000 0.02030 1.94584 A31 1.82505 -0.08073 -0.17471 0.00000 -0.16460 1.66045 A32 1.46711 0.04325 0.13475 0.00000 0.12970 1.59681 A33 1.46726 0.04316 0.13403 0.00000 0.12897 1.59624 A34 1.52376 -0.00569 -0.09407 0.00000 -0.09407 1.42969 A35 2.99087 0.03757 0.04068 0.00000 0.03563 3.02650 A36 2.99102 0.03747 0.03996 0.00000 0.03490 3.02593 A37 3.14162 0.00000 0.00001 0.00000 0.00001 3.14163 A38 3.14162 0.00000 0.00001 0.00000 0.00001 3.14163 D1 -0.00021 0.00000 0.00001 0.00000 0.00001 -0.00020 D2 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D3 3.14143 0.00000 0.00001 0.00000 0.00001 3.14144 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00019 D6 -3.14139 0.00000 -0.00001 0.00000 -0.00001 -3.14140 D7 -3.14145 0.00000 -0.00001 0.00000 -0.00001 -3.14145 D8 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D9 -2.11030 -0.00844 -0.04297 0.00000 -0.04174 -2.15204 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 2.11036 0.00844 0.04297 0.00000 0.04175 2.15211 D12 1.03135 -0.00845 -0.04297 0.00000 -0.04175 0.98960 D13 -3.14151 0.00000 -0.00001 0.00000 -0.00001 -3.14152 D14 -1.03118 0.00844 0.04297 0.00000 0.04174 -0.98943 D15 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 -0.00001 0.00000 -0.00001 -3.14145 D17 3.14157 0.00001 0.00001 0.00000 0.00001 3.14158 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -2.11019 -0.00844 -0.04290 0.00000 -0.04168 -2.15187 D20 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D21 2.11034 0.00844 0.04290 0.00000 0.04169 2.15203 D22 1.03152 -0.00844 -0.04290 0.00000 -0.04169 0.98983 D23 -3.14140 0.00000 -0.00001 0.00000 -0.00001 -3.14141 D24 -1.03114 0.00844 0.04290 0.00000 0.04168 -0.98946 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D27 3.14154 0.00000 0.00001 0.00000 0.00001 3.14154 D28 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 3.14145 0.00000 0.00001 0.00000 0.00001 3.14147 D31 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D32 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D33 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00010 D34 3.14148 0.00000 0.00001 0.00000 0.00001 3.14149 D35 -3.14156 0.00000 -0.00001 0.00000 0.00000 -3.14156 D36 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 -3.14155 0.00000 0.00001 0.00000 0.00001 -3.14155 D39 2.09410 0.00221 0.01047 0.00000 0.01175 2.10584 D40 -1.04747 0.00221 0.01048 0.00000 0.01175 -1.03572 D41 -2.09407 -0.00222 -0.01048 0.00000 -0.01175 -2.10583 D42 1.04755 -0.00221 -0.01048 0.00000 -0.01175 1.03580 D43 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D44 3.14157 0.00000 0.00001 0.00000 0.00001 3.14157 D45 2.09402 0.00223 0.01053 0.00000 0.01180 2.10582 D46 -1.04754 0.00223 0.01053 0.00000 0.01181 -1.03574 D47 -2.09413 -0.00223 -0.01053 0.00000 -0.01180 -2.10594 D48 1.04749 -0.00223 -0.01053 0.00000 -0.01180 1.03569 Item Value Threshold Converged? Maximum Force 0.244307 0.000450 NO RMS Force 0.038083 0.000300 NO Maximum Displacement 0.426661 0.001800 NO RMS Displacement 0.090038 0.001200 NO Predicted change in Energy=-9.300622D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.864600 -4.408747 -0.001936 2 6 0 -4.428948 -4.408804 -0.001943 3 6 0 -3.730368 -3.216017 -0.001938 4 6 0 -4.452019 -2.004559 -0.001802 5 6 0 -5.841240 -2.004490 -0.001682 6 6 0 -6.563028 -3.215877 -0.001689 7 6 0 -6.365511 -5.879467 -0.002172 8 6 0 -3.928200 -5.879444 -0.002095 9 1 0 -2.637377 -3.204024 -0.002077 10 1 0 -3.905496 -1.056178 -0.001781 11 1 0 -6.387702 -1.056077 -0.001456 12 1 0 -7.656017 -3.203688 -0.001499 13 1 0 -7.038229 -5.996478 -0.914002 14 1 0 -3.255656 -5.997009 0.909690 15 16 0 -5.147158 -6.993478 -0.002316 16 1 0 -7.038277 -5.996763 0.909584 17 1 0 -3.255528 -5.996786 -0.913817 18 8 0 -4.100164 -8.199293 -0.002428 19 8 0 -6.193921 -8.199854 -0.002595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435652 0.000000 3 C 2.444903 1.382300 0.000000 4 C 2.788460 2.404356 1.410111 0.000000 5 C 2.404371 2.788421 2.433840 1.389220 0.000000 6 C 1.382295 2.444866 2.832659 2.433854 1.410119 7 C 1.553682 2.431692 3.746724 4.321616 3.910282 8 C 2.431583 1.553554 2.670763 3.910130 4.321457 9 H 3.444754 2.158987 1.093057 2.175234 3.421055 10 H 3.883015 3.393244 2.166928 1.094584 2.155551 11 H 3.393234 3.882976 3.424437 2.155571 1.094582 12 H 2.159014 3.444746 3.925668 3.421039 2.175199 13 H 2.174892 3.187617 4.416419 4.843140 4.266272 14 H 3.187511 2.174875 2.964849 4.266352 4.843144 15 S 2.682454 2.682605 4.034415 5.037116 5.037038 16 H 2.174897 3.187647 4.416523 4.843247 4.266327 17 H 3.187578 2.174882 2.964737 4.266291 4.843173 18 O 4.181085 3.804722 4.996978 6.204719 6.434822 19 O 3.805383 4.181768 5.559471 6.435519 6.205394 6 7 8 9 10 6 C 0.000000 7 C 2.670903 0.000000 8 C 3.746586 2.437311 0.000000 9 H 3.925669 4.588789 2.970538 0.000000 10 H 3.424437 5.414406 4.823319 2.494267 0.000000 11 H 2.166905 4.823441 5.414243 4.321877 2.482206 12 H 1.093057 2.970724 4.588713 5.018640 4.321829 13 H 2.964772 1.139155 3.243077 5.291210 5.920534 14 H 4.416335 3.242917 1.139074 3.002391 5.066051 15 S 4.034223 1.650880 1.651343 4.545214 6.065745 16 H 2.964727 1.139154 3.243070 5.291355 5.920665 17 H 4.416445 3.242970 1.139075 3.002149 5.065952 18 O 5.558789 3.242436 2.326215 5.205042 7.145767 19 O 4.997626 2.326723 3.243115 6.132481 7.501266 11 12 13 14 15 11 H 0.000000 12 H 2.494165 0.000000 13 H 5.065914 3.002332 0.000000 14 H 5.920533 5.291132 4.199251 0.000000 15 S 6.065615 4.544984 2.324076 2.324325 0.000000 16 H 5.065927 3.002156 1.823586 3.782621 2.324077 17 H 5.920602 5.291316 3.782701 1.823507 2.324327 18 O 7.500558 6.131897 3.783594 2.528876 1.596930 19 O 7.146405 5.205708 2.529503 3.783939 1.597202 16 17 18 19 16 H 0.000000 17 H 4.199284 0.000000 18 O 3.783571 2.528850 0.000000 19 O 2.529549 3.783912 2.093756 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 0.837769 -0.717817 -0.000157 2 6 0 0.837868 0.717836 -0.000149 3 6 0 2.030730 1.416286 -0.000154 4 6 0 3.242110 0.694504 -0.000291 5 6 0 3.242029 -0.694717 -0.000410 6 6 0 2.030563 -1.416373 -0.000404 7 6 0 -0.633005 -1.218568 0.000080 8 6 0 -0.632718 1.218744 0.000003 9 1 0 2.042842 2.509276 -0.000015 10 1 0 4.190550 1.240924 -0.000312 11 1 0 4.190383 -1.241282 -0.000636 12 1 0 2.042634 -2.509364 -0.000593 13 1 0 -0.750089 -1.891273 0.911910 14 1 0 -0.750209 1.891300 -0.911783 15 16 0 -1.746885 -0.000094 0.000223 16 1 0 -0.750374 -1.891321 -0.911676 17 1 0 -0.749986 1.891429 0.911724 18 8 0 -2.952586 1.047031 0.000336 19 8 0 -2.953374 -1.046726 0.000503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8655978 0.6292714 0.5195226 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 336.9215608124 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.853037021267E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014246727 -0.030988527 0.000003028 2 6 -0.014246252 -0.030977080 -0.000014325 3 6 0.004651145 -0.005655128 -0.000001779 4 6 0.002177610 0.000790407 -0.000001843 5 6 -0.002181578 0.000782414 0.000013811 6 6 -0.004662477 -0.005655988 -0.000005819 7 6 -0.052247828 0.091301119 0.000017952 8 6 0.052060973 0.091148038 0.000011739 9 1 -0.002033751 0.000183507 0.000003571 10 1 -0.000669798 -0.002125675 -0.000000684 11 1 0.000672677 -0.002123766 -0.000004746 12 1 0.002033531 0.000178900 -0.000003839 13 1 -0.000377340 -0.001287169 0.011582261 14 1 0.000384012 -0.001282799 -0.011568958 15 16 0.000173007 -0.251113950 -0.000041231 16 1 -0.000377096 -0.001284013 -0.011582793 17 1 0.000382110 -0.001285849 0.011569230 18 8 0.006006008 0.074632264 0.000014639 19 8 -0.005991681 0.074763295 0.000009784 ------------------------------------------------------------------- Cartesian Forces: Max 0.251113950 RMS 0.041755157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080724039 RMS 0.017667571 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01636 0.01637 0.01858 0.02085 0.02127 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.03406 Eigenvalues --- 0.04333 0.04912 0.05539 0.06685 0.08341 Eigenvalues --- 0.08346 0.11426 0.11479 0.12045 0.12158 Eigenvalues --- 0.13346 0.15256 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22612 0.24092 0.24656 Eigenvalues --- 0.26744 0.33645 0.33654 0.33796 0.33804 Eigenvalues --- 0.34648 0.34982 0.37127 0.37230 0.37230 Eigenvalues --- 0.37230 0.37937 0.39757 0.41981 0.43676 Eigenvalues --- 0.43962 0.46253 0.47670 0.48714 0.62523 Eigenvalues --- 1.11028 RFO step: Lambda=-9.49587303D-02 EMin= 1.63560271D-02 Quartic linear search produced a step of 0.22324. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.04659690 RMS(Int)= 0.00484369 Iteration 2 RMS(Cart)= 0.00564774 RMS(Int)= 0.00080461 Iteration 3 RMS(Cart)= 0.00005129 RMS(Int)= 0.00080345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71299 -0.00467 -0.00344 -0.04167 -0.04767 2.66532 R2 2.61216 -0.00378 0.00054 -0.00773 -0.00733 2.60483 R3 2.93603 -0.03406 0.02683 -0.06642 -0.04038 2.89565 R4 2.61217 -0.00377 0.00052 -0.00773 -0.00735 2.60482 R5 2.93579 -0.03400 0.02684 -0.06631 -0.04026 2.89553 R6 2.66472 -0.00193 0.00150 -0.00136 0.00027 2.66499 R7 2.06558 -0.00203 -0.00165 -0.00587 -0.00752 2.05806 R8 2.62525 -0.00003 -0.00014 0.00256 0.00268 2.62792 R9 2.06846 -0.00218 -0.00160 -0.00622 -0.00781 2.06065 R10 2.66474 -0.00194 0.00150 -0.00137 0.00026 2.66500 R11 2.06846 -0.00218 -0.00159 -0.00621 -0.00781 2.06065 R12 2.06558 -0.00203 -0.00164 -0.00587 -0.00751 2.05807 R13 2.15269 -0.00892 0.01945 -0.00767 0.01178 2.16447 R14 3.11971 0.06947 0.06893 0.11923 0.18978 3.30949 R15 2.15269 -0.00892 0.01945 -0.00767 0.01178 2.16447 R16 2.15254 -0.00890 0.01943 -0.00766 0.01177 2.16431 R17 3.12059 0.06927 0.06891 0.11918 0.18972 3.31031 R18 2.15254 -0.00890 0.01943 -0.00766 0.01177 2.16431 R19 3.01776 -0.05242 -0.02055 -0.12083 -0.14138 2.87638 R20 3.01827 -0.05254 -0.02047 -0.12104 -0.14152 2.87676 A1 2.10053 0.00052 0.00000 0.00828 0.00890 2.10943 A2 1.89902 0.01773 0.00400 0.02279 0.02421 1.92323 A3 2.28364 -0.01826 -0.00400 -0.03107 -0.03311 2.25053 A4 2.10057 0.00050 -0.00001 0.00822 0.00883 2.10941 A5 1.89902 0.01775 0.00400 0.02278 0.02420 1.92322 A6 2.28359 -0.01825 -0.00399 -0.03100 -0.03303 2.25056 A7 2.07453 0.00041 0.00095 -0.00530 -0.00487 2.06967 A8 2.11159 0.00001 -0.00068 0.00344 0.00301 2.11460 A9 2.09707 -0.00042 -0.00026 0.00186 0.00186 2.09892 A10 2.10809 -0.00091 -0.00094 -0.00293 -0.00398 2.10411 A11 2.08156 -0.00004 0.00041 -0.00061 -0.00015 2.08142 A12 2.09354 0.00095 0.00053 0.00354 0.00413 2.09766 A13 2.10810 -0.00091 -0.00094 -0.00294 -0.00399 2.10410 A14 2.09357 0.00095 0.00053 0.00353 0.00411 2.09768 A15 2.08152 -0.00004 0.00041 -0.00059 -0.00012 2.08140 A16 2.07455 0.00040 0.00094 -0.00532 -0.00489 2.06966 A17 2.11164 0.00001 -0.00068 0.00343 0.00300 2.11464 A18 2.09700 -0.00041 -0.00026 0.00189 0.00189 2.09889 A19 1.86267 0.00513 -0.00804 0.00476 -0.00425 1.85842 A20 1.98322 -0.01054 0.01437 0.00901 0.02418 2.00740 A21 1.86268 0.00513 -0.00804 0.00477 -0.00424 1.85844 A22 1.94597 0.00349 0.00456 0.00556 0.00976 1.95573 A23 1.85596 -0.00641 -0.00893 -0.03245 -0.04159 1.81438 A24 1.94598 0.00349 0.00456 0.00556 0.00976 1.95574 A25 1.86287 0.00512 -0.00801 0.00478 -0.00420 1.85866 A26 1.98307 -0.01051 0.01437 0.00897 0.02414 2.00721 A27 1.86287 0.00512 -0.00801 0.00479 -0.00419 1.85868 A28 1.94584 0.00348 0.00453 0.00555 0.00973 1.95556 A29 1.85604 -0.00640 -0.00892 -0.03243 -0.04156 1.81447 A30 1.94584 0.00349 0.00453 0.00556 0.00973 1.95557 A31 1.66045 -0.01444 -0.03675 -0.06355 -0.09673 1.56372 A32 1.59681 -0.03319 0.02895 -0.11503 -0.08786 1.50895 A33 1.59624 -0.03309 0.02879 -0.11468 -0.08767 1.50857 A34 1.42969 0.08072 -0.02100 0.29326 0.27226 1.70195 A35 3.02650 0.04753 0.00795 0.17822 0.18440 3.21090 A36 3.02593 0.04763 0.00779 0.17858 0.18459 3.21052 A37 3.14163 0.00000 0.00000 0.00001 0.00001 3.14164 A38 3.14163 0.00000 0.00000 0.00001 0.00001 3.14164 D1 -0.00020 0.00000 0.00000 0.00002 0.00003 -0.00017 D2 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D3 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00016 D6 -3.14140 0.00000 0.00000 -0.00003 -0.00003 -3.14143 D7 -3.14145 0.00000 0.00000 -0.00002 -0.00002 -3.14147 D8 0.00014 0.00000 0.00000 -0.00001 -0.00002 0.00013 D9 -2.15204 -0.00131 -0.00932 -0.01631 -0.02543 -2.17747 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 2.15211 0.00131 0.00932 0.01632 0.02544 2.17755 D12 0.98960 -0.00131 -0.00932 -0.01632 -0.02545 0.96415 D13 -3.14152 0.00000 0.00000 -0.00001 -0.00002 -3.14153 D14 -0.98943 0.00131 0.00932 0.01631 0.02543 -0.96401 D15 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D16 -3.14145 0.00000 0.00000 -0.00002 -0.00002 -3.14147 D17 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -2.15187 -0.00131 -0.00930 -0.01629 -0.02540 -2.17727 D20 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D21 2.15203 0.00131 0.00931 0.01631 0.02542 2.17744 D22 0.98983 -0.00131 -0.00931 -0.01631 -0.02542 0.96441 D23 -3.14141 0.00000 0.00000 -0.00002 -0.00002 -3.14143 D24 -0.98946 0.00131 0.00930 0.01629 0.02540 -0.96406 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D27 3.14154 0.00000 0.00000 0.00001 0.00001 3.14156 D28 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 3.14147 0.00000 0.00000 0.00003 0.00003 3.14149 D31 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D32 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00009 D33 -0.00010 0.00000 0.00000 0.00002 0.00003 -0.00007 D34 3.14149 0.00000 0.00000 0.00002 0.00002 3.14152 D35 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D36 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14153 D39 2.10584 0.00173 0.00262 0.01680 0.01981 2.12565 D40 -1.03572 0.00173 0.00262 0.01681 0.01983 -1.01589 D41 -2.10583 -0.00173 -0.00262 -0.01681 -0.01983 -2.12566 D42 1.03580 -0.00173 -0.00262 -0.01680 -0.01981 1.01599 D43 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D44 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D45 2.10582 0.00173 0.00263 0.01679 0.01982 2.12564 D46 -1.03574 0.00173 0.00264 0.01681 0.01984 -1.01590 D47 -2.10594 -0.00173 -0.00264 -0.01681 -0.01983 -2.12577 D48 1.03569 -0.00173 -0.00263 -0.01679 -0.01981 1.01588 Item Value Threshold Converged? Maximum Force 0.080724 0.000450 NO RMS Force 0.017668 0.000300 NO Maximum Displacement 0.215383 0.001800 NO RMS Displacement 0.049141 0.001200 NO Predicted change in Energy=-6.022284D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.851945 -4.426438 -0.001935 2 6 0 -4.441520 -4.426484 -0.001957 3 6 0 -3.734433 -3.243247 -0.001944 4 6 0 -4.451351 -2.028816 -0.001796 5 6 0 -5.841989 -2.028773 -0.001673 6 6 0 -6.558979 -3.243165 -0.001699 7 6 0 -6.380924 -5.864549 -0.002160 8 6 0 -3.912679 -5.864580 -0.002106 9 1 0 -2.645369 -3.237631 -0.002071 10 1 0 -3.903016 -1.086261 -0.001772 11 1 0 -6.390288 -1.086197 -0.001466 12 1 0 -7.648048 -3.237451 -0.001531 13 1 0 -7.080813 -5.953165 -0.904499 14 1 0 -3.212973 -5.953817 0.900206 15 16 0 -5.147123 -7.107454 -0.002334 16 1 0 -7.080856 -5.953452 0.900115 17 1 0 -3.212847 -5.953602 -0.904343 18 8 0 -4.002555 -8.110845 -0.002391 19 8 0 -6.291730 -8.111106 -0.002597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410425 0.000000 3 C 2.425655 1.378413 0.000000 4 C 2.776735 2.397688 1.410253 0.000000 5 C 2.397686 2.776748 2.432435 1.390638 0.000000 6 C 1.378417 2.425670 2.824546 2.432434 1.410256 7 C 1.532312 2.414398 3.724935 4.293727 3.873451 8 C 2.414334 1.532251 2.627386 3.873403 4.293676 9 H 3.419853 2.153957 1.089078 2.173202 3.417560 10 H 3.867183 3.383352 2.163563 1.090450 2.155909 11 H 3.383345 3.867197 3.421466 2.155923 1.090450 12 H 2.153991 3.419886 3.913619 3.417553 2.173189 13 H 2.157691 3.179812 4.399605 4.809309 4.213150 14 H 3.179767 2.157770 2.903960 4.213409 4.809478 15 S 2.772115 2.772269 4.114340 5.126077 5.125997 16 H 2.157704 3.179852 4.399713 4.809418 4.213208 17 H 3.179845 2.157784 2.903860 4.213364 4.809521 18 O 4.122511 3.710419 4.874978 6.098565 6.354142 19 O 3.710820 4.123071 5.498711 6.354624 6.098938 6 7 8 9 10 6 C 0.000000 7 C 2.627424 0.000000 8 C 3.724879 2.468245 0.000000 9 H 3.913614 4.566734 2.916664 0.000000 10 H 3.421457 5.382569 4.778328 2.492001 0.000000 11 H 2.163554 4.778361 5.382517 4.318922 2.487271 12 H 1.089084 2.916718 4.566705 5.002679 4.318898 13 H 2.903698 1.145388 3.295335 5.278414 5.882181 14 H 4.399639 3.295170 1.145303 2.917866 4.998281 15 S 4.114131 1.751308 1.751739 4.608069 6.148379 16 H 2.903667 1.145386 3.295338 5.278557 5.882313 17 H 4.399755 3.295236 1.145304 2.917640 4.998197 18 O 5.498147 3.271466 2.248063 5.058673 7.025289 19 O 4.875272 2.248327 3.272119 6.086600 7.419865 11 12 13 14 15 11 H 0.000000 12 H 2.491958 0.000000 13 H 4.997967 2.917569 0.000000 14 H 5.882352 5.278415 4.268155 0.000000 15 S 6.148252 4.607771 2.425993 2.426189 0.000000 16 H 4.997990 2.917419 1.804614 3.867883 2.425997 17 H 5.882428 5.278594 3.867966 1.804549 2.426194 18 O 7.419363 6.086016 3.865883 2.467974 1.522113 19 O 7.025601 5.058865 2.468357 3.866225 1.522315 16 17 18 19 16 H 0.000000 17 H 4.268204 0.000000 18 O 3.865851 2.467965 0.000000 19 O 2.468417 3.866198 2.289174 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 0.831584 -0.705157 -0.000158 2 6 0 0.831693 0.705268 -0.000137 3 6 0 2.015007 1.412226 -0.000150 4 6 0 3.229359 0.695175 -0.000298 5 6 0 3.229251 -0.695463 -0.000420 6 6 0 2.014781 -1.412320 -0.000395 7 6 0 -0.606584 -1.233978 0.000066 8 6 0 -0.606346 1.234267 0.000013 9 1 0 2.020741 2.501289 -0.000023 10 1 0 4.171974 1.243407 -0.000322 11 1 0 4.171767 -1.243864 -0.000627 12 1 0 2.020375 -2.501389 -0.000562 13 1 0 -0.695277 -1.933858 0.902405 14 1 0 -0.695506 1.933982 -0.902299 15 16 0 -1.849355 -0.000041 0.000241 16 1 0 -0.695564 -1.933901 -0.902209 17 1 0 -0.695292 1.934108 0.902250 18 8 0 -2.852621 1.144636 0.000298 19 8 0 -2.853131 -1.144539 0.000504 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7472413 0.6390212 0.5219461 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 337.3145930836 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.302231367822E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-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 -0.000875753 -0.035156524 0.000001573 2 6 0.000874874 -0.035158853 -0.000013409 3 6 0.005746085 0.004629680 -0.000000004 4 6 0.002602296 -0.000572966 -0.000001805 5 6 -0.002604121 -0.000576459 0.000010169 6 6 -0.005746550 0.004624859 -0.000003122 7 6 -0.033473096 0.060465430 0.000014302 8 6 0.033352081 0.060369939 0.000005635 9 1 -0.000441944 0.000420066 0.000002561 10 1 -0.000247221 -0.000606526 -0.000000381 11 1 0.000249327 -0.000606268 -0.000003269 12 1 0.000445980 0.000417090 -0.000002897 13 1 0.007880901 -0.003667055 0.014836855 14 1 -0.007871026 -0.003648742 -0.014822831 15 16 0.000041979 -0.085114542 -0.000013755 16 1 0.007881731 -0.003662206 -0.014837838 17 1 -0.007873637 -0.003651925 0.014821524 18 8 -0.028013768 0.020687273 0.000004120 19 8 0.028071862 0.020807730 0.000002572 ------------------------------------------------------------------- Cartesian Forces: Max 0.085114542 RMS 0.020083743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034825233 RMS 0.008450702 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.51D-02 DEPred=-6.02D-02 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 8.4853D-01 1.6499D+00 Trust test= 9.15D-01 RLast= 5.50D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01633 0.01638 0.01847 0.02085 0.02127 Eigenvalues --- 0.02134 0.02188 0.02223 0.02241 0.03213 Eigenvalues --- 0.04599 0.04751 0.05420 0.06535 0.08300 Eigenvalues --- 0.08368 0.11583 0.11629 0.12276 0.12312 Eigenvalues --- 0.13346 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.19080 0.22000 0.22377 0.23177 0.24104 Eigenvalues --- 0.24665 0.33654 0.33659 0.33804 0.33809 Eigenvalues --- 0.35002 0.35338 0.36957 0.37230 0.37230 Eigenvalues --- 0.37230 0.38883 0.39757 0.41951 0.43220 Eigenvalues --- 0.43701 0.46229 0.47679 0.49325 0.61228 Eigenvalues --- 1.10348 RFO step: Lambda=-2.47984203D-02 EMin= 1.63327512D-02 Quartic linear search produced a step of 0.39575. Iteration 1 RMS(Cart)= 0.03165155 RMS(Int)= 0.00079716 Iteration 2 RMS(Cart)= 0.00118189 RMS(Int)= 0.00022341 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00022341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66532 0.00538 -0.01887 0.00898 -0.01033 2.65499 R2 2.60483 0.00603 -0.00290 0.01667 0.01375 2.61858 R3 2.89565 -0.02965 -0.01598 -0.08809 -0.10422 2.79143 R4 2.60482 0.00604 -0.00291 0.01670 0.01376 2.61859 R5 2.89553 -0.02964 -0.01593 -0.08803 -0.10411 2.79142 R6 2.66499 -0.00102 0.00011 -0.00193 -0.00179 2.66320 R7 2.05806 -0.00044 -0.00298 -0.00203 -0.00501 2.05305 R8 2.62792 0.00236 0.00106 0.00683 0.00794 2.63586 R9 2.06065 -0.00065 -0.00309 -0.00279 -0.00589 2.05477 R10 2.66500 -0.00102 0.00010 -0.00193 -0.00180 2.66320 R11 2.06065 -0.00065 -0.00309 -0.00280 -0.00589 2.05477 R12 2.05807 -0.00044 -0.00297 -0.00204 -0.00501 2.05306 R13 2.16447 -0.01622 0.00466 -0.04668 -0.04202 2.12245 R14 3.30949 0.02853 0.07511 0.06718 0.14256 3.45205 R15 2.16447 -0.01622 0.00466 -0.04668 -0.04202 2.12245 R16 2.16431 -0.01620 0.00466 -0.04663 -0.04197 2.12234 R17 3.31031 0.02843 0.07508 0.06712 0.14248 3.45279 R18 2.16431 -0.01620 0.00466 -0.04663 -0.04197 2.12234 R19 2.87638 -0.03470 -0.05595 -0.11349 -0.16945 2.70693 R20 2.87676 -0.03483 -0.05601 -0.11384 -0.16984 2.70692 A1 2.10943 -0.00107 0.00352 -0.00044 0.00318 2.11261 A2 1.92323 0.00823 0.00958 0.02326 0.03238 1.95561 A3 2.25053 -0.00716 -0.01310 -0.02282 -0.03556 2.21496 A4 2.10941 -0.00108 0.00350 -0.00045 0.00315 2.11256 A5 1.92322 0.00824 0.00958 0.02325 0.03236 1.95558 A6 2.25056 -0.00716 -0.01307 -0.02279 -0.03551 2.21505 A7 2.06967 -0.00011 -0.00193 -0.00374 -0.00576 2.06391 A8 2.11460 0.00049 0.00119 0.00498 0.00622 2.12081 A9 2.09892 -0.00038 0.00073 -0.00124 -0.00046 2.09846 A10 2.10411 0.00119 -0.00158 0.00419 0.00260 2.10670 A11 2.08142 -0.00069 -0.00006 -0.00264 -0.00269 2.07872 A12 2.09766 -0.00050 0.00163 -0.00154 0.00010 2.09776 A13 2.10410 0.00119 -0.00158 0.00419 0.00259 2.10670 A14 2.09768 -0.00050 0.00163 -0.00156 0.00007 2.09776 A15 2.08140 -0.00069 -0.00005 -0.00263 -0.00267 2.07873 A16 2.06966 -0.00011 -0.00194 -0.00374 -0.00577 2.06389 A17 2.11464 0.00049 0.00119 0.00496 0.00619 2.12083 A18 2.09889 -0.00038 0.00075 -0.00122 -0.00042 2.09846 A19 1.85842 0.00595 -0.00168 0.04245 0.04052 1.89894 A20 2.00740 -0.00602 0.00957 -0.01899 -0.00925 1.99815 A21 1.85844 0.00596 -0.00168 0.04247 0.04054 1.89898 A22 1.95573 -0.00112 0.00386 -0.01893 -0.01534 1.94039 A23 1.81438 -0.00280 -0.01646 -0.02374 -0.04124 1.77314 A24 1.95574 -0.00111 0.00386 -0.01892 -0.01533 1.94041 A25 1.85866 0.00594 -0.00166 0.04238 0.04047 1.89913 A26 2.00721 -0.00600 0.00955 -0.01899 -0.00927 1.99794 A27 1.85868 0.00594 -0.00166 0.04239 0.04049 1.89917 A28 1.95556 -0.00111 0.00385 -0.01888 -0.01530 1.94026 A29 1.81447 -0.00280 -0.01645 -0.02373 -0.04121 1.77326 A30 1.95557 -0.00111 0.00385 -0.01886 -0.01529 1.94028 A31 1.56372 -0.00446 -0.03828 -0.00854 -0.04622 1.51750 A32 1.50895 0.00427 -0.03477 0.03373 -0.00134 1.50761 A33 1.50857 0.00434 -0.03469 0.03421 -0.00079 1.50778 A34 1.70195 -0.00415 0.10775 -0.05940 0.04835 1.75029 A35 3.21090 0.00012 0.07298 -0.02567 0.04700 3.25790 A36 3.21052 0.00019 0.07305 -0.02519 0.04756 3.25807 A37 3.14164 0.00000 0.00001 0.00006 0.00006 3.14170 A38 3.14164 0.00000 0.00000 0.00005 0.00005 3.14169 D1 -0.00017 0.00000 0.00001 0.00007 0.00008 -0.00009 D2 3.14150 0.00000 0.00000 0.00002 0.00003 3.14153 D3 3.14145 0.00000 0.00001 0.00004 0.00004 3.14149 D4 -0.00006 0.00000 0.00000 -0.00001 -0.00002 -0.00008 D5 0.00016 0.00000 -0.00001 -0.00008 -0.00010 0.00006 D6 -3.14143 0.00000 -0.00001 -0.00008 -0.00009 -3.14152 D7 -3.14147 0.00000 -0.00001 -0.00004 -0.00004 -3.14151 D8 0.00013 0.00000 -0.00001 -0.00003 -0.00004 0.00009 D9 -2.17747 0.00096 -0.01006 0.00475 -0.00510 -2.18257 D10 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D11 2.17755 -0.00096 0.01007 -0.00470 0.00515 2.18270 D12 0.96415 0.00096 -0.01007 0.00470 -0.00515 0.95900 D13 -3.14153 0.00000 -0.00001 -0.00003 -0.00004 -3.14157 D14 -0.96401 -0.00096 0.01006 -0.00474 0.00510 -0.95890 D15 0.00009 0.00000 0.00000 -0.00003 -0.00004 0.00006 D16 -3.14147 0.00000 -0.00001 -0.00006 -0.00007 -3.14154 D17 3.14159 0.00000 0.00001 0.00003 0.00003 -3.14156 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D19 -2.17727 0.00096 -0.01005 0.00474 -0.00509 -2.18236 D20 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D21 2.17744 -0.00095 0.01006 -0.00469 0.00515 2.18259 D22 0.96441 0.00095 -0.01006 0.00469 -0.00516 0.95926 D23 -3.14143 0.00000 -0.00001 -0.00005 -0.00005 -3.14148 D24 -0.96406 -0.00096 0.01005 -0.00475 0.00509 -0.95897 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D27 3.14156 0.00000 0.00001 0.00003 0.00003 3.14159 D28 -0.00004 0.00000 0.00001 0.00004 0.00004 0.00000 D29 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 D30 3.14149 0.00000 0.00001 0.00006 0.00007 3.14156 D31 -3.14159 0.00000 0.00000 -0.00002 -0.00003 3.14157 D32 -0.00009 0.00000 0.00001 0.00005 0.00006 -0.00003 D33 -0.00007 0.00000 0.00001 0.00005 0.00006 -0.00001 D34 3.14152 0.00000 0.00001 0.00005 0.00006 3.14157 D35 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D36 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 -3.14153 0.00000 0.00001 0.00005 0.00006 -3.14147 D39 2.12565 0.00250 0.00784 0.02733 0.03496 2.16062 D40 -1.01589 0.00250 0.00785 0.02738 0.03503 -0.98086 D41 -2.12566 -0.00250 -0.00785 -0.02737 -0.03501 -2.16066 D42 1.01599 -0.00250 -0.00784 -0.02731 -0.03495 0.98104 D43 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00006 D44 -3.14159 0.00000 0.00001 0.00005 0.00006 -3.14153 D45 2.12564 0.00249 0.00784 0.02727 0.03491 2.16055 D46 -1.01590 0.00250 0.00785 0.02733 0.03498 -0.98092 D47 -2.12577 -0.00249 -0.00785 -0.02732 -0.03496 -2.16073 D48 1.01588 -0.00249 -0.00784 -0.02726 -0.03490 0.98098 Item Value Threshold Converged? Maximum Force 0.034825 0.000450 NO RMS Force 0.008451 0.000300 NO Maximum Displacement 0.086646 0.001800 NO RMS Displacement 0.031528 0.001200 NO Predicted change in Energy=-1.544584D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.849180 -4.452517 -0.001927 2 6 0 -4.444221 -4.452543 -0.001994 3 6 0 -3.729671 -3.265289 -0.001955 4 6 0 -4.449287 -2.053558 -0.001776 5 6 0 -5.844126 -2.053551 -0.001647 6 6 0 -6.563746 -3.265279 -0.001716 7 6 0 -6.403713 -5.821638 -0.002123 8 6 0 -3.889788 -5.821703 -0.002136 9 1 0 -2.643279 -3.256339 -0.002055 10 1 0 -3.902451 -1.113735 -0.001743 11 1 0 -6.390953 -1.113723 -0.001484 12 1 0 -7.650139 -3.256328 -0.001598 13 1 0 -7.105615 -5.927759 -0.872493 14 1 0 -3.188065 -5.928364 0.868234 15 16 0 -5.147069 -7.147474 -0.002338 16 1 0 -7.105645 -5.928043 0.868186 17 1 0 -3.187950 -5.928180 -0.872436 18 8 0 -4.047675 -8.065753 -0.002316 19 8 0 -6.246867 -8.065255 -0.002637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404959 0.000000 3 C 2.429368 1.385696 0.000000 4 C 2.777536 2.398990 1.409304 0.000000 5 C 2.398971 2.777570 2.437053 1.394839 0.000000 6 C 1.385691 2.429400 2.834075 2.437048 1.409303 7 C 1.477159 2.390404 3.699381 4.244786 3.809412 8 C 2.390373 1.477157 2.561424 3.809456 4.244809 9 H 3.421789 2.162012 1.086429 2.169871 3.419374 10 H 3.864870 3.382478 2.158480 1.087335 2.157164 11 H 3.382465 3.864905 3.422229 2.157164 1.087335 12 H 2.162019 3.421819 3.920478 3.419373 2.169874 13 H 2.124348 3.164973 4.386751 4.777412 4.166439 14 H 3.164939 2.124446 2.853513 4.166739 4.777607 15 S 2.784915 2.785076 4.132842 5.141486 5.141395 16 H 2.124377 3.165042 4.386867 4.777521 4.166501 17 H 3.165045 2.124473 2.853452 4.166739 4.777686 18 O 4.037436 3.634905 4.810985 6.025593 6.274855 19 O 3.634560 4.037477 5.419958 6.274694 6.025179 6 7 8 9 10 6 C 0.000000 7 C 2.561364 0.000000 8 C 3.699372 2.513925 0.000000 9 H 3.920477 4.552101 2.852171 0.000000 10 H 3.422226 5.331103 4.707985 2.485209 0.000000 11 H 2.158483 4.707933 5.331126 4.316927 2.488502 12 H 1.086430 2.852086 4.552076 5.006860 4.316929 13 H 2.853187 1.123153 3.333213 5.273196 5.847504 14 H 4.386805 3.333062 1.123092 2.862501 4.944477 15 S 4.132604 1.826745 1.827135 4.627083 6.160770 16 H 2.853191 1.123151 3.333242 5.273332 5.847631 17 H 4.386934 3.333156 1.123092 2.862336 4.944441 18 O 5.419886 3.253762 2.249597 5.010268 6.953534 19 O 4.810425 2.249092 3.254127 6.009286 7.336206 11 12 13 14 15 11 H 0.000000 12 H 2.485218 0.000000 13 H 4.944123 2.862082 0.000000 14 H 5.847706 5.273186 4.286879 0.000000 15 S 6.160633 4.626704 2.465924 2.466135 0.000000 16 H 4.944167 2.862003 1.740679 3.917580 2.465937 17 H 5.847801 5.273356 3.917665 1.740670 2.466150 18 O 7.336326 6.009020 3.831347 2.462766 1.432446 19 O 6.953025 5.009487 2.462313 3.831578 1.432438 16 17 18 19 16 H 0.000000 17 H 4.286968 0.000000 18 O 3.831287 2.462814 0.000000 19 O 2.462418 3.831529 2.199193 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 0.808510 -0.702375 -0.000165 2 6 0 0.808624 0.702584 -0.000097 3 6 0 1.995950 1.417016 -0.000137 4 6 0 3.207609 0.697280 -0.000316 5 6 0 3.207477 -0.697559 -0.000444 6 6 0 1.995678 -1.417059 -0.000376 7 6 0 -0.560665 -1.256772 0.000031 8 6 0 -0.560480 1.257153 0.000045 9 1 0 2.005008 2.503407 -0.000037 10 1 0 4.147486 1.244022 -0.000348 11 1 0 4.147251 -1.244480 -0.000608 12 1 0 2.004521 -2.503453 -0.000494 13 1 0 -0.666857 -1.958663 0.870401 14 1 0 -0.667071 1.958887 -0.870326 15 16 0 -1.886377 0.000004 0.000246 16 1 0 -0.667140 -1.958693 -0.870278 17 1 0 -0.666887 1.959001 0.870344 18 8 0 -2.804546 1.099490 0.000225 19 8 0 -2.804266 -1.099703 0.000546 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7679644 0.6494246 0.5293760 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 339.1862065198 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.174142218057E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002264299 -0.006019283 0.000001924 2 6 0.002272170 -0.006031112 -0.000005525 3 6 -0.000975878 0.007850714 0.000002523 4 6 0.001297572 -0.002558065 -0.000001397 5 6 -0.001297747 -0.002556546 0.000001469 6 6 0.000979275 0.007859607 0.000000462 7 6 -0.021612763 0.017634681 0.000010267 8 6 0.021534508 0.017502483 -0.000003914 9 1 0.000047607 -0.000215940 0.000000571 10 1 -0.000038098 0.000766360 0.000000337 11 1 0.000038094 0.000766102 -0.000000337 12 1 -0.000046227 -0.000215747 -0.000001333 13 1 0.004675060 -0.004343852 0.005336436 14 1 -0.004671383 -0.004333018 -0.005329849 15 16 0.000073568 0.031963513 0.000005252 16 1 0.004676461 -0.004340461 -0.005338022 17 1 -0.004673318 -0.004332707 0.005328916 18 8 0.032759601 -0.024662989 0.000008391 19 8 -0.032774204 -0.024733742 -0.000016170 ------------------------------------------------------------------- Cartesian Forces: Max 0.032774204 RMS 0.010628953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041010628 RMS 0.006288697 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.28D-02 DEPred=-1.54D-02 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 1.4270D+00 1.2091D+00 Trust test= 8.29D-01 RLast= 4.03D-01 DXMaxT set to 1.21D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01628 0.01646 0.01842 0.02085 0.02127 Eigenvalues --- 0.02134 0.02189 0.02224 0.02240 0.03135 Eigenvalues --- 0.04648 0.04692 0.05320 0.06455 0.08142 Eigenvalues --- 0.08153 0.10405 0.11709 0.12296 0.12349 Eigenvalues --- 0.13347 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.19072 0.22000 0.22664 0.24076 0.24099 Eigenvalues --- 0.24667 0.33654 0.33659 0.33804 0.33812 Eigenvalues --- 0.35064 0.35316 0.37032 0.37230 0.37230 Eigenvalues --- 0.37230 0.37740 0.39757 0.41973 0.43682 Eigenvalues --- 0.46194 0.47683 0.48744 0.53017 0.67225 Eigenvalues --- 1.10087 RFO step: Lambda=-6.64910619D-03 EMin= 1.62755477D-02 Quartic linear search produced a step of -0.18218. Iteration 1 RMS(Cart)= 0.01445976 RMS(Int)= 0.00029484 Iteration 2 RMS(Cart)= 0.00025766 RMS(Int)= 0.00016601 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65499 0.00743 0.00188 0.01216 0.01406 2.66905 R2 2.61858 0.00542 -0.00250 0.01382 0.01131 2.62989 R3 2.79143 0.00149 0.01899 -0.02873 -0.00974 2.78169 R4 2.61859 0.00541 -0.00251 0.01381 0.01130 2.62989 R5 2.79142 0.00147 0.01897 -0.02876 -0.00979 2.78164 R6 2.66320 -0.00242 0.00033 -0.00511 -0.00479 2.65841 R7 2.05305 0.00005 0.00091 -0.00131 -0.00040 2.05265 R8 2.63586 -0.00046 -0.00145 0.00111 -0.00034 2.63553 R9 2.05477 0.00064 0.00107 -0.00017 0.00091 2.05567 R10 2.66320 -0.00242 0.00033 -0.00511 -0.00479 2.65841 R11 2.05477 0.00064 0.00107 -0.00017 0.00091 2.05567 R12 2.05306 0.00004 0.00091 -0.00132 -0.00040 2.05265 R13 2.12245 -0.00665 0.00766 -0.02732 -0.01967 2.10278 R14 3.45205 0.01179 -0.02597 0.04750 0.02152 3.47357 R15 2.12245 -0.00665 0.00766 -0.02732 -0.01967 2.10278 R16 2.12234 -0.00664 0.00765 -0.02729 -0.01964 2.10270 R17 3.45279 0.01166 -0.02596 0.04741 0.02144 3.47423 R18 2.12234 -0.00664 0.00765 -0.02729 -0.01965 2.10269 R19 2.70693 0.04095 0.03087 0.03193 0.06280 2.76973 R20 2.70692 0.04101 0.03094 0.03192 0.06287 2.76978 A1 2.11261 -0.00264 -0.00058 -0.00524 -0.00580 2.10681 A2 1.95561 0.00198 -0.00590 0.01243 0.00648 1.96210 A3 2.21496 0.00066 0.00648 -0.00719 -0.00069 2.21428 A4 2.11256 -0.00264 -0.00057 -0.00522 -0.00577 2.10678 A5 1.95558 0.00200 -0.00590 0.01244 0.00650 1.96208 A6 2.21505 0.00064 0.00647 -0.00722 -0.00073 2.21433 A7 2.06391 0.00175 0.00105 0.00368 0.00472 2.06864 A8 2.12081 -0.00110 -0.00113 -0.00182 -0.00295 2.11786 A9 2.09846 -0.00065 0.00008 -0.00186 -0.00177 2.09669 A10 2.10670 0.00089 -0.00047 0.00154 0.00106 2.10776 A11 2.07872 -0.00002 0.00049 0.00092 0.00142 2.08014 A12 2.09776 -0.00088 -0.00002 -0.00246 -0.00247 2.09529 A13 2.10670 0.00089 -0.00047 0.00154 0.00106 2.10776 A14 2.09776 -0.00088 -0.00001 -0.00247 -0.00248 2.09528 A15 2.07873 -0.00002 0.00049 0.00093 0.00142 2.08015 A16 2.06389 0.00175 0.00105 0.00369 0.00473 2.06862 A17 2.12083 -0.00110 -0.00113 -0.00184 -0.00296 2.11787 A18 2.09846 -0.00065 0.00008 -0.00185 -0.00177 2.09669 A19 1.89894 0.00467 -0.00738 0.04124 0.03368 1.93261 A20 1.99815 -0.00255 0.00169 -0.01038 -0.00862 1.98953 A21 1.89898 0.00467 -0.00739 0.04127 0.03370 1.93268 A22 1.94039 -0.00294 0.00280 -0.02867 -0.02586 1.91453 A23 1.77314 -0.00037 0.00751 -0.01256 -0.00600 1.76714 A24 1.94041 -0.00294 0.00279 -0.02865 -0.02585 1.91456 A25 1.89913 0.00465 -0.00737 0.04117 0.03361 1.93275 A26 1.99794 -0.00252 0.00169 -0.01035 -0.00858 1.98936 A27 1.89917 0.00465 -0.00738 0.04120 0.03364 1.93281 A28 1.94026 -0.00294 0.00279 -0.02863 -0.02583 1.91443 A29 1.77326 -0.00037 0.00751 -0.01255 -0.00600 1.76726 A30 1.94028 -0.00294 0.00279 -0.02861 -0.02581 1.91447 A31 1.51750 0.00109 0.00842 -0.00414 0.00421 1.52171 A32 1.50761 -0.00188 0.00024 -0.00480 -0.00452 1.50309 A33 1.50778 -0.00197 0.00014 -0.00512 -0.00494 1.50284 A34 1.75029 0.00276 -0.00881 0.01406 0.00525 1.75554 A35 3.25790 0.00088 -0.00856 0.00926 0.00073 3.25863 A36 3.25807 0.00080 -0.00866 0.00894 0.00031 3.25839 A37 3.14170 0.00001 -0.00001 0.00011 0.00010 3.14180 A38 3.14169 0.00001 -0.00001 0.00011 0.00010 3.14180 D1 -0.00009 0.00000 -0.00002 0.00009 0.00008 -0.00001 D2 3.14153 0.00000 -0.00001 0.00002 0.00001 3.14154 D3 3.14149 0.00000 -0.00001 0.00004 0.00003 3.14152 D4 -0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00011 D5 0.00006 0.00000 0.00002 -0.00009 -0.00007 -0.00001 D6 -3.14152 0.00000 0.00002 -0.00009 -0.00007 -3.14159 D7 -3.14151 0.00000 0.00001 -0.00002 -0.00002 -3.14153 D8 0.00009 0.00000 0.00001 -0.00002 -0.00002 0.00007 D9 -2.18257 0.00205 0.00093 0.01277 0.01401 -2.16856 D10 0.00004 0.00000 0.00000 0.00003 0.00002 0.00006 D11 2.18270 -0.00205 -0.00094 -0.01267 -0.01392 2.16879 D12 0.95900 0.00205 0.00094 0.01271 0.01396 0.97296 D13 -3.14157 0.00000 0.00001 -0.00003 -0.00003 3.14159 D14 -0.95890 -0.00205 -0.00093 -0.01273 -0.01397 -0.97287 D15 0.00006 0.00000 0.00001 -0.00005 -0.00005 0.00001 D16 -3.14154 0.00000 0.00001 -0.00007 -0.00006 3.14159 D17 -3.14156 0.00000 -0.00001 0.00003 0.00003 -3.14153 D18 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 D19 -2.18236 0.00205 0.00093 0.01276 0.01400 -2.16836 D20 0.00009 0.00000 0.00000 0.00003 0.00003 0.00012 D21 2.18259 -0.00204 -0.00094 -0.01265 -0.01390 2.16869 D22 0.95926 0.00205 0.00094 0.01268 0.01393 0.97319 D23 -3.14148 0.00000 0.00001 -0.00005 -0.00004 -3.14152 D24 -0.95897 -0.00205 -0.00093 -0.01273 -0.01397 -0.97294 D25 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D26 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D27 3.14159 0.00000 -0.00001 0.00002 0.00002 -3.14157 D28 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 D29 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D30 3.14156 0.00000 -0.00001 0.00005 0.00004 -3.14158 D31 3.14157 0.00000 0.00000 -0.00001 0.00000 3.14157 D32 -0.00003 0.00000 -0.00001 0.00005 0.00003 0.00000 D33 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00002 D34 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14158 D35 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D36 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 D37 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 -3.14147 0.00001 -0.00001 0.00012 0.00011 -3.14136 D39 2.16062 0.00192 -0.00637 0.02421 0.01769 2.17831 D40 -0.98086 0.00193 -0.00638 0.02433 0.01781 -0.96306 D41 -2.16066 -0.00193 0.00638 -0.02428 -0.01775 -2.17842 D42 0.98104 -0.00192 0.00637 -0.02415 -0.01764 0.96340 D43 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D44 -3.14153 0.00001 -0.00001 0.00012 0.00011 -3.14142 D45 2.16055 0.00192 -0.00636 0.02417 0.01766 2.17822 D46 -0.98092 0.00193 -0.00637 0.02430 0.01778 -0.96314 D47 -2.16073 -0.00193 0.00637 -0.02425 -0.01773 -2.17846 D48 0.98098 -0.00192 0.00636 -0.02412 -0.01761 0.96337 Item Value Threshold Converged? Maximum Force 0.041011 0.000450 NO RMS Force 0.006289 0.000300 NO Maximum Displacement 0.053159 0.001800 NO RMS Displacement 0.014416 0.001200 NO Predicted change in Energy=-4.077902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.852938 -4.450216 -0.001907 2 6 0 -4.440539 -4.450270 -0.002033 3 6 0 -3.729777 -3.253781 -0.001971 4 6 0 -4.449344 -2.044968 -0.001769 5 6 0 -5.844005 -2.044924 -0.001628 6 6 0 -6.563643 -3.253694 -0.001709 7 6 0 -6.414399 -5.810937 -0.002092 8 6 0 -3.879221 -5.811022 -0.002168 9 1 0 -2.643625 -3.241789 -0.002062 10 1 0 -3.904567 -1.103396 -0.001728 11 1 0 -6.388718 -1.103315 -0.001480 12 1 0 -7.649793 -3.241641 -0.001611 13 1 0 -7.106139 -5.951490 -0.862292 14 1 0 -3.187660 -5.952046 0.858038 15 16 0 -5.147107 -7.142367 -0.002332 16 1 0 -7.106174 -5.951784 0.858026 17 1 0 -3.187537 -5.951896 -0.862296 18 8 0 -4.019544 -8.078751 -0.002166 19 8 0 -6.274709 -8.078746 -0.002776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412399 0.000000 3 C 2.437061 1.391678 0.000000 4 C 2.784833 2.405318 1.406770 0.000000 5 C 2.405309 2.784853 2.435424 1.394661 0.000000 6 C 1.391678 2.437082 2.833866 2.435422 1.406771 7 C 1.472006 2.397403 3.707593 4.247819 3.808964 8 C 2.397363 1.471979 2.561604 3.808963 4.247808 9 H 3.429283 2.165484 1.086218 2.166333 3.416857 10 H 3.872642 3.389518 2.157477 1.087814 2.155897 11 H 3.389514 3.872662 3.419717 2.155895 1.087814 12 H 2.165489 3.429300 3.920035 3.416856 2.166335 13 H 2.136492 3.177913 4.406542 4.802080 4.194638 14 H 3.177846 2.136529 2.883426 4.194803 4.802166 15 S 2.783141 2.783275 4.138831 5.144934 5.144860 16 H 2.136538 3.178028 4.406685 4.802209 4.194715 17 H 3.177998 2.136573 2.883402 4.194847 4.802291 18 O 4.065415 3.652822 4.833664 6.049071 6.303628 19 O 3.652960 4.065712 5.454995 6.303842 6.049174 6 7 8 9 10 6 C 0.000000 7 C 2.561594 0.000000 8 C 3.707566 2.535178 0.000000 9 H 3.920036 4.562812 2.850904 0.000000 10 H 3.419718 5.334811 4.707695 2.482479 0.000000 11 H 2.157482 4.707692 5.334799 4.312631 2.484151 12 H 1.086217 2.850873 4.562777 5.006168 4.312634 13 H 2.883229 1.112745 3.342536 5.291172 5.873215 14 H 4.406533 3.342392 1.112698 2.895037 4.976200 15 S 4.138641 1.838134 1.838481 4.634859 6.165474 16 H 2.883258 1.112742 3.342600 5.291329 5.873358 17 H 4.406699 3.342523 1.112696 2.894913 4.976210 18 O 5.454688 3.298229 2.272066 5.028852 6.976303 19 O 4.833695 2.272107 3.298626 6.048216 7.367027 11 12 13 14 15 11 H 0.000000 12 H 2.482489 0.000000 13 H 4.975991 2.894756 0.000000 14 H 5.873307 5.291117 4.279487 0.000000 15 S 6.165366 4.634555 2.448576 2.448781 0.000000 16 H 4.976057 2.894715 1.720318 3.918514 2.448601 17 H 5.873439 5.291312 3.918602 1.720334 2.448810 18 O 7.366796 6.047838 3.846053 2.440257 1.465679 19 O 6.976362 5.028761 2.440340 3.846261 1.465706 16 17 18 19 16 H 0.000000 17 H 4.279629 0.000000 18 O 3.845933 2.440405 0.000000 19 O 2.440549 3.846153 2.255165 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 0.808284 -0.706140 -0.000183 2 6 0 0.808368 0.706259 -0.000057 3 6 0 2.004927 1.416903 -0.000119 4 6 0 3.213669 0.697218 -0.000321 5 6 0 3.213577 -0.697443 -0.000462 6 6 0 2.004736 -1.416963 -0.000381 7 6 0 -0.552492 -1.267469 0.000002 8 6 0 -0.552329 1.267710 0.000078 9 1 0 2.017025 2.503054 -0.000028 10 1 0 4.155295 1.241903 -0.000362 11 1 0 4.155132 -1.242248 -0.000610 12 1 0 2.016683 -2.503114 -0.000479 13 1 0 -0.693113 -1.959195 0.860202 14 1 0 -0.693286 1.959284 -0.860127 15 16 0 -1.883798 -0.000046 0.000243 16 1 0 -0.693407 -1.959230 -0.860116 17 1 0 -0.693135 1.959407 0.860206 18 8 0 -2.820072 1.127609 0.000076 19 8 0 -2.820287 -1.127557 0.000686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7279889 0.6457633 0.5253973 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 338.2307993498 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000000 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.127409074954E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.002478252 0.000582198 -0.000002063 2 6 -0.002477203 0.000583844 0.000001184 3 6 -0.002973020 0.002279800 0.000001660 4 6 0.001627525 -0.002042997 -0.000000800 5 6 -0.001627798 -0.002042635 -0.000002084 6 6 0.002975554 0.002279784 0.000001468 7 6 -0.011962628 0.007020207 0.000014468 8 6 0.011890489 0.006971227 -0.000012165 9 1 0.000192490 -0.000590164 -0.000000527 10 1 0.000070655 0.000648817 0.000000484 11 1 -0.000071065 0.000648304 0.000000809 12 1 -0.000192318 -0.000589547 -0.000000198 13 1 0.001519122 -0.001889108 0.000955815 14 1 -0.001515436 -0.001886687 -0.000951635 15 16 0.000066113 0.000231658 0.000000138 16 1 0.001521171 -0.001885488 -0.000957015 17 1 -0.001517516 -0.001883925 0.000951829 18 8 0.000913464 -0.004227565 0.000013767 19 8 -0.000917849 -0.004207725 -0.000015134 ------------------------------------------------------------------- Cartesian Forces: Max 0.011962628 RMS 0.002970879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006451010 RMS 0.001471848 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -4.67D-03 DEPred=-4.08D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.0334D+00 4.5374D-01 Trust test= 1.15D+00 RLast= 1.51D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01626 0.01648 0.01841 0.02085 0.02127 Eigenvalues --- 0.02134 0.02189 0.02224 0.02240 0.03131 Eigenvalues --- 0.04646 0.04687 0.05282 0.06432 0.07855 Eigenvalues --- 0.07996 0.08368 0.11751 0.12285 0.12317 Eigenvalues --- 0.13347 0.15995 0.16000 0.16000 0.16010 Eigenvalues --- 0.18802 0.22000 0.22554 0.23480 0.24093 Eigenvalues --- 0.24664 0.33641 0.33654 0.33804 0.33812 Eigenvalues --- 0.35094 0.35270 0.36705 0.37230 0.37230 Eigenvalues --- 0.37230 0.37850 0.39757 0.41975 0.43748 Eigenvalues --- 0.46219 0.47676 0.49505 0.56951 0.62883 Eigenvalues --- 1.10182 RFO step: Lambda=-1.03089275D-03 EMin= 1.62559542D-02 Quartic linear search produced a step of 0.24282. Iteration 1 RMS(Cart)= 0.00958938 RMS(Int)= 0.00028682 Iteration 2 RMS(Cart)= 0.00018674 RMS(Int)= 0.00023075 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00023075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66905 0.00043 0.00341 -0.00336 0.00011 2.66916 R2 2.62989 -0.00025 0.00275 -0.00120 0.00155 2.63144 R3 2.78169 0.00229 -0.00236 0.00046 -0.00188 2.77980 R4 2.62989 -0.00025 0.00275 -0.00119 0.00155 2.63144 R5 2.78164 0.00230 -0.00238 0.00047 -0.00189 2.77975 R6 2.65841 -0.00212 -0.00116 -0.00606 -0.00722 2.65119 R7 2.05265 0.00019 -0.00010 0.00009 -0.00001 2.05265 R8 2.63553 -0.00010 -0.00008 0.00028 0.00020 2.63572 R9 2.05567 0.00060 0.00022 0.00155 0.00177 2.05744 R10 2.65841 -0.00212 -0.00116 -0.00606 -0.00722 2.65119 R11 2.05567 0.00060 0.00022 0.00155 0.00177 2.05744 R12 2.05265 0.00019 -0.00010 0.00009 -0.00001 2.05264 R13 2.10278 -0.00144 -0.00478 -0.00562 -0.01039 2.09239 R14 3.47357 0.00645 0.00523 0.02463 0.02981 3.50338 R15 2.10278 -0.00145 -0.00478 -0.00563 -0.01040 2.09238 R16 2.10270 -0.00144 -0.00477 -0.00560 -0.01036 2.09233 R17 3.47423 0.00638 0.00521 0.02456 0.02973 3.50395 R18 2.10269 -0.00144 -0.00477 -0.00560 -0.01037 2.09232 R19 2.76973 0.00340 0.01525 -0.00992 0.00533 2.77506 R20 2.76978 0.00339 0.01527 -0.00998 0.00528 2.77507 A1 2.10681 -0.00093 -0.00141 -0.00340 -0.00480 2.10201 A2 1.96210 0.00181 0.00157 0.01114 0.01270 1.97479 A3 2.21428 -0.00088 -0.00017 -0.00773 -0.00789 2.20638 A4 2.10678 -0.00093 -0.00140 -0.00340 -0.00479 2.10199 A5 1.96208 0.00181 0.00158 0.01113 0.01270 1.97477 A6 2.21433 -0.00088 -0.00018 -0.00774 -0.00790 2.20642 A7 2.06864 0.00131 0.00115 0.00647 0.00762 2.07625 A8 2.11786 -0.00126 -0.00072 -0.00800 -0.00871 2.10915 A9 2.09669 -0.00005 -0.00043 0.00153 0.00110 2.09779 A10 2.10776 -0.00038 0.00026 -0.00307 -0.00282 2.10494 A11 2.08014 0.00046 0.00034 0.00343 0.00378 2.08392 A12 2.09529 -0.00008 -0.00060 -0.00036 -0.00096 2.09433 A13 2.10776 -0.00038 0.00026 -0.00307 -0.00282 2.10494 A14 2.09528 -0.00008 -0.00060 -0.00036 -0.00096 2.09433 A15 2.08015 0.00046 0.00034 0.00343 0.00378 2.08392 A16 2.06862 0.00131 0.00115 0.00647 0.00762 2.07624 A17 2.11787 -0.00126 -0.00072 -0.00800 -0.00871 2.10916 A18 2.09669 -0.00005 -0.00043 0.00152 0.00109 2.09778 A19 1.93261 0.00227 0.00818 0.02271 0.03049 1.96310 A20 1.98953 -0.00234 -0.00209 -0.01519 -0.01720 1.97234 A21 1.93268 0.00227 0.00818 0.02278 0.03057 1.96325 A22 1.91453 -0.00092 -0.00628 -0.01604 -0.02218 1.89235 A23 1.76714 -0.00009 -0.00146 0.00359 0.00092 1.76806 A24 1.91456 -0.00092 -0.00628 -0.01599 -0.02213 1.89243 A25 1.93275 0.00226 0.00816 0.02268 0.03045 1.96319 A26 1.98936 -0.00232 -0.00208 -0.01517 -0.01716 1.97220 A27 1.93281 0.00227 0.00817 0.02275 0.03053 1.96334 A28 1.91443 -0.00093 -0.00627 -0.01602 -0.02216 1.89227 A29 1.76726 -0.00009 -0.00146 0.00358 0.00092 1.76818 A30 1.91447 -0.00093 -0.00627 -0.01598 -0.02211 1.89236 A31 1.52171 0.00105 0.00102 0.00809 0.00896 1.53068 A32 1.50309 0.00131 -0.00110 -0.00032 -0.00134 1.50174 A33 1.50284 0.00133 -0.00120 0.00001 -0.00112 1.50173 A34 1.75554 -0.00368 0.00128 -0.00778 -0.00650 1.74904 A35 3.25863 -0.00238 0.00018 -0.00810 -0.00785 3.25078 A36 3.25839 -0.00235 0.00008 -0.00777 -0.00762 3.25077 A37 3.14180 0.00001 0.00002 0.00032 0.00034 3.14215 A38 3.14180 0.00001 0.00003 0.00032 0.00034 3.14214 D1 -0.00001 0.00000 0.00002 0.00005 0.00007 0.00006 D2 3.14154 0.00000 0.00000 -0.00004 -0.00003 3.14151 D3 3.14152 0.00000 0.00001 -0.00002 -0.00001 3.14151 D4 -0.00011 0.00000 -0.00001 -0.00010 -0.00011 -0.00022 D5 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00005 D6 -3.14159 0.00000 -0.00002 -0.00004 -0.00006 3.14154 D7 -3.14153 0.00000 0.00000 0.00005 0.00005 -3.14148 D8 0.00007 0.00000 0.00000 0.00004 0.00003 0.00010 D9 -2.16856 0.00121 0.00340 0.01494 0.01883 -2.14973 D10 0.00006 0.00000 0.00001 0.00008 0.00009 0.00015 D11 2.16879 -0.00120 -0.00338 -0.01466 -0.01853 2.15026 D12 0.97296 0.00121 0.00339 0.01487 0.01875 0.99171 D13 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D14 -0.97287 -0.00120 -0.00339 -0.01474 -0.01862 -0.99148 D15 0.00001 0.00000 -0.00001 -0.00004 -0.00006 -0.00005 D16 3.14159 0.00000 -0.00001 -0.00004 -0.00005 3.14154 D17 -3.14153 0.00000 0.00001 0.00005 0.00006 -3.14148 D18 0.00004 0.00000 0.00000 0.00006 0.00006 0.00011 D19 -2.16836 0.00120 0.00340 0.01493 0.01882 -2.14954 D20 0.00012 0.00000 0.00001 0.00008 0.00009 0.00020 D21 2.16869 -0.00120 -0.00338 -0.01465 -0.01852 2.15018 D22 0.97319 0.00120 0.00338 0.01484 0.01871 0.99190 D23 -3.14152 0.00000 -0.00001 -0.00001 -0.00002 -3.14154 D24 -0.97294 -0.00120 -0.00339 -0.01474 -0.01862 -0.99157 D25 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 D26 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D27 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D28 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 -3.14158 0.00000 0.00001 -0.00001 0.00000 -3.14159 D31 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D32 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D33 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 D34 -3.14158 0.00000 0.00001 0.00001 0.00002 -3.14156 D35 3.14159 0.00000 0.00000 0.00002 0.00001 -3.14158 D36 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D37 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D38 -3.14136 0.00001 0.00003 0.00032 0.00035 -3.14101 D39 2.17831 0.00053 0.00430 0.00604 0.01025 2.18856 D40 -0.96306 0.00054 0.00432 0.00639 0.01063 -0.95242 D41 -2.17842 -0.00053 -0.00431 -0.00622 -0.01045 -2.18887 D42 0.96340 -0.00052 -0.00428 -0.00587 -0.01007 0.95333 D43 -0.00007 0.00000 0.00000 -0.00003 -0.00003 -0.00010 D44 -3.14142 0.00001 0.00003 0.00032 0.00035 -3.14108 D45 2.17822 0.00053 0.00429 0.00603 0.01024 2.18846 D46 -0.96314 0.00054 0.00432 0.00638 0.01062 -0.95252 D47 -2.17846 -0.00053 -0.00430 -0.00622 -0.01044 -2.18890 D48 0.96337 -0.00052 -0.00428 -0.00587 -0.01007 0.95330 Item Value Threshold Converged? Maximum Force 0.006451 0.000450 NO RMS Force 0.001472 0.000300 NO Maximum Displacement 0.033823 0.001800 NO RMS Displacement 0.009511 0.001200 NO Predicted change in Energy=-6.520321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.852969 -4.447782 -0.001851 2 6 0 -4.440511 -4.447831 -0.002105 3 6 0 -3.735082 -3.247238 -0.002057 4 6 0 -4.449293 -2.039691 -0.001810 5 6 0 -5.844059 -2.039649 -0.001591 6 6 0 -6.558339 -3.247155 -0.001621 7 6 0 -6.431265 -5.800350 -0.002049 8 6 0 -3.862349 -5.800425 -0.002213 9 1 0 -2.648896 -3.239500 -0.002201 10 1 0 -3.904954 -1.096782 -0.001781 11 1 0 -6.388340 -1.096708 -0.001404 12 1 0 -7.644522 -3.239354 -0.001476 13 1 0 -7.112556 -5.969325 -0.858369 14 1 0 -3.181226 -5.969809 0.854118 15 16 0 -5.147063 -7.137440 -0.002329 16 1 0 -7.112681 -5.969683 0.854090 17 1 0 -3.181010 -5.969741 -0.858376 18 8 0 -4.020476 -8.079403 -0.001643 19 8 0 -6.273848 -8.079168 -0.003287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412458 0.000000 3 C 2.434492 1.392500 0.000000 4 C 2.787330 2.408157 1.402950 0.000000 5 C 2.408150 2.787344 2.430237 1.394765 0.000000 6 C 1.392498 2.434506 2.823257 2.430235 1.402949 7 C 1.471009 2.406742 3.713191 4.250973 3.806269 8 C 2.406701 1.470979 2.556357 3.806261 4.250954 9 H 3.424329 2.161007 1.086213 2.163555 3.413020 10 H 3.876076 3.393575 2.157155 1.088752 2.156183 11 H 3.393570 3.876089 3.415342 2.156182 1.088752 12 H 2.161010 3.424340 3.909448 3.413016 2.163553 13 H 2.152969 3.191857 4.421579 4.823763 4.217287 14 H 3.191780 2.152983 2.907265 4.217398 4.823803 15 S 2.780749 2.780865 4.138522 5.145282 5.145219 16 H 2.153066 3.192114 4.421863 4.824006 4.217435 17 H 3.192077 2.153080 2.907285 4.217529 4.824058 18 O 4.067763 3.655782 4.840585 6.054916 6.309047 19 O 3.655695 4.067891 5.458286 6.309064 6.054793 6 7 8 9 10 6 C 0.000000 7 C 2.556355 0.000000 8 C 3.713159 2.568916 0.000000 9 H 3.909450 4.567742 2.833867 0.000000 10 H 3.415341 5.339082 4.703835 2.483731 0.000000 11 H 2.157156 4.703837 5.339062 4.309872 2.483387 12 H 1.086211 2.833848 4.567704 4.995626 4.309871 13 H 2.907126 1.107246 3.365320 5.301814 5.896111 14 H 4.421541 3.365188 1.107214 2.910541 5.000274 15 S 4.138359 1.853910 1.854212 4.629771 6.167040 16 H 2.907180 1.107238 3.365496 5.302123 5.896371 17 H 4.421861 3.365434 1.107207 2.910396 5.000358 18 O 5.458147 3.317527 2.284457 5.030496 6.983576 19 O 4.840381 2.284249 3.317831 6.046707 7.373288 11 12 13 14 15 11 H 0.000000 12 H 2.483731 0.000000 13 H 5.000127 2.910326 0.000000 14 H 5.896153 5.301740 4.288119 0.000000 15 S 6.166945 4.629512 2.441405 2.441593 0.000000 16 H 5.000242 2.910248 1.712458 3.931455 2.441467 17 H 5.896424 5.302097 3.931546 1.712495 2.441660 18 O 7.373249 6.046469 3.840230 2.426324 1.468500 19 O 6.983399 5.030165 2.426115 3.840423 1.468502 16 17 18 19 16 H 0.000000 17 H 4.288423 0.000000 18 O 3.839913 2.426802 0.000000 19 O 2.426657 3.840118 2.253373 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 0.807144 -0.706169 -0.000238 2 6 0 0.807225 0.706289 0.000016 3 6 0 2.007884 1.411607 -0.000032 4 6 0 3.215365 0.697283 -0.000280 5 6 0 3.215278 -0.697482 -0.000499 6 6 0 2.007705 -1.411650 -0.000468 7 6 0 -0.545478 -1.284340 -0.000040 8 6 0 -0.545314 1.284577 0.000123 9 1 0 2.015723 2.497792 0.000111 10 1 0 4.158324 1.241535 -0.000308 11 1 0 4.158168 -1.241851 -0.000686 12 1 0 2.015406 -2.497834 -0.000613 13 1 0 -0.714516 -1.965615 0.856279 14 1 0 -0.714636 1.965715 -0.856208 15 16 0 -1.882449 -0.000014 0.000239 16 1 0 -0.714874 -1.965740 -0.856179 17 1 0 -0.714568 1.965931 0.856287 18 8 0 -2.824307 1.126661 -0.000447 19 8 0 -2.824282 -1.126711 0.001197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7187228 0.6449040 0.5244549 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 338.0005313050 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000001 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120202603109E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 0.001687889 -0.000401902 -0.000007262 2 6 -0.001692274 -0.000397523 0.000007755 3 6 -0.000430195 0.000519110 -0.000001112 4 6 0.001366519 0.000139240 0.000000287 5 6 -0.001365732 0.000140181 -0.000000417 6 6 0.000431901 0.000518798 0.000000912 7 6 -0.002617080 0.000712253 0.000033437 8 6 0.002568518 0.000637852 -0.000033381 9 1 0.000645315 -0.000314786 -0.000000994 10 1 0.000002551 0.000241528 -0.000000109 11 1 -0.000002879 0.000241626 0.000000277 12 1 -0.000645949 -0.000314685 0.000000988 13 1 0.000155984 0.000387557 -0.000934172 14 1 -0.000154678 0.000386620 0.000935177 15 16 0.000054955 -0.001220146 -0.000000267 16 1 0.000159870 0.000394807 0.000932632 17 1 -0.000158502 0.000394104 -0.000933411 18 8 -0.000416038 -0.001017388 0.000036298 19 8 0.000409823 -0.001047247 -0.000036638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002617080 RMS 0.000776757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002394237 RMS 0.000505560 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -7.21D-04 DEPred=-6.52D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.0334D+00 3.4678D-01 Trust test= 1.11D+00 RLast= 1.16D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01622 0.01652 0.01836 0.02085 0.02127 Eigenvalues --- 0.02133 0.02188 0.02223 0.02240 0.03134 Eigenvalues --- 0.04639 0.04689 0.05276 0.06468 0.06849 Eigenvalues --- 0.07829 0.09307 0.11736 0.12199 0.12207 Eigenvalues --- 0.13347 0.15918 0.16000 0.16000 0.16002 Eigenvalues --- 0.18691 0.22000 0.22113 0.23056 0.24097 Eigenvalues --- 0.24664 0.33577 0.33654 0.33804 0.33816 Eigenvalues --- 0.35003 0.35142 0.37230 0.37230 0.37230 Eigenvalues --- 0.37379 0.38289 0.39758 0.41949 0.43918 Eigenvalues --- 0.46153 0.47669 0.49706 0.55476 0.60614 Eigenvalues --- 1.10333 RFO step: Lambda=-8.41087045D-05 EMin= 1.62244849D-02 Quartic linear search produced a step of 0.08799. Iteration 1 RMS(Cart)= 0.00205467 RMS(Int)= 0.00001730 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00001696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66916 -0.00080 0.00001 -0.00306 -0.00305 2.66611 R2 2.63144 0.00065 0.00014 0.00160 0.00174 2.63318 R3 2.77980 0.00040 -0.00017 -0.00060 -0.00076 2.77904 R4 2.63144 0.00065 0.00014 0.00160 0.00174 2.63318 R5 2.77975 0.00041 -0.00017 -0.00058 -0.00075 2.77900 R6 2.65119 0.00029 -0.00064 0.00087 0.00024 2.65143 R7 2.05265 0.00064 0.00000 0.00193 0.00193 2.05457 R8 2.63572 0.00129 0.00002 0.00314 0.00316 2.63889 R9 2.05744 0.00021 0.00016 0.00052 0.00068 2.05812 R10 2.65119 0.00029 -0.00064 0.00087 0.00024 2.65143 R11 2.05744 0.00021 0.00016 0.00052 0.00068 2.05812 R12 2.05264 0.00064 0.00000 0.00193 0.00193 2.05457 R13 2.09239 0.00057 -0.00091 0.00108 0.00017 2.09256 R14 3.50338 0.00239 0.00262 0.00531 0.00793 3.51131 R15 2.09238 0.00056 -0.00092 0.00107 0.00015 2.09253 R16 2.09233 0.00057 -0.00091 0.00109 0.00018 2.09251 R17 3.50395 0.00231 0.00262 0.00524 0.00785 3.51180 R18 2.09232 0.00056 -0.00091 0.00107 0.00016 2.09248 R19 2.77506 0.00033 0.00047 0.00041 0.00088 2.77594 R20 2.77507 0.00036 0.00046 0.00047 0.00094 2.77600 A1 2.10201 0.00005 -0.00042 0.00012 -0.00030 2.10171 A2 1.97479 0.00053 0.00112 0.00206 0.00318 1.97798 A3 2.20638 -0.00058 -0.00069 -0.00219 -0.00288 2.20350 A4 2.10199 0.00005 -0.00042 0.00013 -0.00030 2.10169 A5 1.97477 0.00054 0.00112 0.00207 0.00319 1.97797 A6 2.20642 -0.00059 -0.00070 -0.00220 -0.00290 2.20353 A7 2.07625 0.00028 0.00067 0.00095 0.00162 2.07787 A8 2.10915 -0.00047 -0.00077 -0.00248 -0.00324 2.10591 A9 2.09779 0.00019 0.00010 0.00153 0.00162 2.09941 A10 2.10494 -0.00033 -0.00025 -0.00108 -0.00132 2.10362 A11 2.08392 0.00029 0.00033 0.00129 0.00162 2.08554 A12 2.09433 0.00004 -0.00008 -0.00022 -0.00030 2.09403 A13 2.10494 -0.00033 -0.00025 -0.00108 -0.00132 2.10361 A14 2.09433 0.00004 -0.00008 -0.00021 -0.00030 2.09403 A15 2.08392 0.00029 0.00033 0.00129 0.00162 2.08554 A16 2.07624 0.00028 0.00067 0.00095 0.00162 2.07787 A17 2.10916 -0.00047 -0.00077 -0.00248 -0.00324 2.10591 A18 2.09778 0.00019 0.00010 0.00152 0.00162 2.09941 A19 1.96310 -0.00030 0.00268 -0.00256 0.00008 1.96318 A20 1.97234 -0.00034 -0.00151 -0.00202 -0.00353 1.96880 A21 1.96325 -0.00029 0.00269 -0.00241 0.00024 1.96349 A22 1.89235 0.00027 -0.00195 0.00072 -0.00122 1.89112 A23 1.76806 0.00052 0.00008 0.00647 0.00646 1.77452 A24 1.89243 0.00027 -0.00195 0.00081 -0.00113 1.89130 A25 1.96319 -0.00031 0.00268 -0.00257 0.00007 1.96327 A26 1.97220 -0.00032 -0.00151 -0.00201 -0.00352 1.96868 A27 1.96334 -0.00030 0.00269 -0.00241 0.00024 1.96358 A28 1.89227 0.00026 -0.00195 0.00072 -0.00122 1.89105 A29 1.76818 0.00052 0.00008 0.00646 0.00646 1.77464 A30 1.89236 0.00026 -0.00195 0.00080 -0.00113 1.89122 A31 1.53068 -0.00041 0.00079 -0.00010 0.00068 1.53135 A32 1.50174 0.00095 -0.00012 0.00135 0.00124 1.50299 A33 1.50173 0.00092 -0.00010 0.00113 0.00104 1.50276 A34 1.74904 -0.00147 -0.00057 -0.00238 -0.00295 1.74609 A35 3.25078 -0.00052 -0.00069 -0.00103 -0.00171 3.24907 A36 3.25077 -0.00054 -0.00067 -0.00125 -0.00192 3.24885 A37 3.14215 0.00003 0.00003 0.00066 0.00069 3.14284 A38 3.14214 0.00003 0.00003 0.00066 0.00070 3.14284 D1 0.00006 0.00000 0.00001 0.00002 0.00002 0.00008 D2 3.14151 0.00000 0.00000 -0.00010 -0.00011 3.14140 D3 3.14151 0.00000 0.00000 -0.00011 -0.00011 3.14141 D4 -0.00022 0.00000 -0.00001 -0.00023 -0.00024 -0.00046 D5 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D6 3.14154 0.00000 0.00000 -0.00002 -0.00003 3.14151 D7 -3.14148 0.00000 0.00000 0.00013 0.00013 -3.14135 D8 0.00010 0.00000 0.00000 0.00012 0.00012 0.00023 D9 -2.14973 0.00014 0.00166 0.00278 0.00447 -2.14526 D10 0.00015 0.00000 0.00001 0.00018 0.00019 0.00033 D11 2.15026 -0.00013 -0.00163 -0.00218 -0.00385 2.14641 D12 0.99171 0.00014 0.00165 0.00264 0.00433 0.99604 D13 3.14159 0.00000 0.00000 0.00005 0.00005 -3.14155 D14 -0.99148 -0.00013 -0.00164 -0.00232 -0.00399 -0.99548 D15 -0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00006 D16 3.14154 0.00000 0.00000 -0.00002 -0.00003 3.14151 D17 -3.14148 0.00000 0.00001 0.00012 0.00013 -3.14135 D18 0.00011 0.00000 0.00001 0.00011 0.00012 0.00023 D19 -2.14954 0.00014 0.00166 0.00277 0.00446 -2.14508 D20 0.00020 0.00000 0.00001 0.00018 0.00019 0.00039 D21 2.15018 -0.00013 -0.00163 -0.00218 -0.00385 2.14633 D22 0.99190 0.00014 0.00165 0.00264 0.00433 0.99622 D23 -3.14154 0.00000 0.00000 0.00005 0.00005 -3.14150 D24 -0.99157 -0.00013 -0.00164 -0.00231 -0.00398 -0.99555 D25 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D26 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D27 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14154 D28 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D29 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D33 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D34 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14154 D35 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D36 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D37 -0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00009 D38 -3.14101 0.00003 0.00003 0.00067 0.00070 -3.14031 D39 2.18856 -0.00043 0.00090 -0.00428 -0.00338 2.18518 D40 -0.95242 -0.00040 0.00094 -0.00355 -0.00261 -0.95504 D41 -2.18887 0.00042 -0.00092 0.00389 0.00297 -2.18590 D42 0.95333 0.00045 -0.00089 0.00463 0.00374 0.95707 D43 -0.00010 0.00000 0.00000 -0.00006 -0.00006 -0.00016 D44 -3.14108 0.00003 0.00003 0.00067 0.00070 -3.14037 D45 2.18846 -0.00043 0.00090 -0.00428 -0.00338 2.18508 D46 -0.95252 -0.00040 0.00093 -0.00354 -0.00261 -0.95513 D47 -2.18890 0.00042 -0.00092 0.00389 0.00297 -2.18594 D48 0.95330 0.00045 -0.00089 0.00462 0.00374 0.95704 Item Value Threshold Converged? Maximum Force 0.002394 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.006371 0.001800 NO RMS Displacement 0.002054 0.001200 NO Predicted change in Energy=-4.663884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.852181 -4.448691 -0.001735 2 6 0 -4.441337 -4.448755 -0.002219 3 6 0 -3.735785 -3.247168 -0.002273 4 6 0 -4.448446 -2.038560 -0.001919 5 6 0 -5.844884 -2.038502 -0.001482 6 6 0 -6.557644 -3.247053 -0.001406 7 6 0 -6.434636 -5.799035 -0.002000 8 6 0 -3.859029 -5.799139 -0.002261 9 1 0 -2.648561 -3.242637 -0.002568 10 1 0 -3.904200 -1.095185 -0.001972 11 1 0 -6.389053 -1.095082 -0.001211 12 1 0 -7.644866 -3.242432 -0.001111 13 1 0 -7.113155 -5.967343 -0.860764 14 1 0 -3.180674 -5.967860 0.856516 15 16 0 -5.147073 -7.138715 -0.002329 16 1 0 -7.113517 -5.967862 0.856356 17 1 0 -3.180223 -5.967952 -0.860644 18 8 0 -4.021428 -8.082523 -0.000561 19 8 0 -6.272747 -8.082540 -0.004370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410845 0.000000 3 C 2.433679 1.393419 0.000000 4 C 2.789122 2.410205 1.403075 0.000000 5 C 2.410200 2.789133 2.430879 1.396438 0.000000 6 C 1.393417 2.433689 2.821859 2.430878 1.403075 7 C 1.470606 2.407592 3.714273 4.252778 3.806496 8 C 2.407565 1.470585 2.554946 3.806490 4.252765 9 H 3.423120 2.160733 1.087233 2.165499 3.415614 10 H 3.878226 3.396314 2.158563 1.089110 2.157801 11 H 3.396310 3.878236 3.416329 2.157801 1.089110 12 H 2.160735 3.423129 3.909084 3.415612 2.165498 13 H 2.152740 3.190897 4.420746 4.824274 4.216950 14 H 3.190834 2.152760 2.906515 4.217055 4.824316 15 S 2.780900 2.780997 4.139550 5.147781 5.147728 16 H 2.152944 3.191455 4.421368 4.824795 4.217248 17 H 3.191432 2.152966 2.906565 4.217335 4.824847 18 O 4.068956 3.657950 4.843786 6.059029 6.313096 19 O 3.658106 4.069209 5.460495 6.313301 6.059164 6 7 8 9 10 6 C 0.000000 7 C 2.554945 0.000000 8 C 3.714252 2.575607 0.000000 9 H 3.909085 4.568319 2.828592 0.000000 10 H 3.416329 5.341284 4.704171 2.487605 0.000000 11 H 2.158564 4.704173 5.341270 4.313151 2.484853 12 H 1.087232 2.828581 4.568294 4.996305 4.313149 13 H 2.906384 1.107335 3.369667 5.300295 5.896850 14 H 4.420718 3.369543 1.107307 2.906546 5.000345 15 S 4.139413 1.858107 1.858365 4.628389 6.170007 16 H 2.906468 1.107319 3.370071 5.300984 5.897408 17 H 4.421374 3.370016 1.107292 2.906252 5.000532 18 O 5.460235 3.322333 2.289153 5.030832 6.988322 19 O 4.843873 2.289238 3.322644 6.046436 7.377883 11 12 13 14 15 11 H 0.000000 12 H 2.487605 0.000000 13 H 5.000208 2.906348 0.000000 14 H 5.896893 5.300235 4.291090 0.000000 15 S 6.169927 4.628173 2.444279 2.444430 0.000000 16 H 5.000425 2.906122 1.717120 3.932843 2.444409 17 H 5.897463 5.300970 3.932932 1.717159 2.444563 18 O 7.377668 6.046138 3.843529 2.431718 1.468964 19 O 6.988426 5.030841 2.431821 3.843685 1.468997 16 17 18 19 16 H 0.000000 17 H 4.291723 0.000000 18 O 3.842801 2.432854 0.000000 19 O 2.433024 3.842966 2.251323 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 0.806789 -0.705384 -0.000364 2 6 0 0.806850 0.705460 0.000341 3 6 0 2.008500 1.410906 0.000657 4 6 0 3.217044 0.698137 0.000343 5 6 0 3.216978 -0.698301 -0.000314 6 6 0 2.008364 -1.410953 -0.000653 7 6 0 -0.543607 -1.287719 -0.000360 8 6 0 -0.543482 1.287888 0.000305 9 1 0 2.013127 2.498129 0.001124 10 1 0 4.160467 1.242300 0.000600 11 1 0 4.160349 -1.242553 -0.000551 12 1 0 2.012888 -2.498175 -0.001118 13 1 0 -0.712083 -1.966358 0.858276 14 1 0 -0.712035 1.966393 -0.858386 15 16 0 -1.883172 -0.000037 0.000003 16 1 0 -0.712386 -1.966450 -0.858844 17 1 0 -0.712343 1.966574 0.858774 18 8 0 -2.826881 1.125692 -0.001707 19 8 0 -2.827098 -1.125628 0.001749 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7169656 0.6442046 0.5239445 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 337.8891434930 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000063 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119569483776E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 0.000640346 0.000327897 -0.000011947 2 6 -0.000638664 0.000330572 0.000012238 3 6 -0.000329143 0.000899355 -0.000001473 4 6 0.000540703 -0.000527091 0.000000266 5 6 -0.000540787 -0.000527060 -0.000000414 6 6 0.000329701 0.000899300 0.000001576 7 6 -0.001378051 -0.000544181 0.000075322 8 6 0.001328024 -0.000569297 -0.000075529 9 1 0.000130325 -0.000084635 -0.000001329 10 1 -0.000113813 -0.000064612 -0.000000312 11 1 0.000113672 -0.000064751 0.000000283 12 1 -0.000130469 -0.000084399 0.000001350 13 1 0.000190160 0.000290271 -0.000563247 14 1 -0.000187873 0.000291127 0.000563507 15 16 0.000041843 -0.001281506 -0.000000230 16 1 0.000197822 0.000306835 0.000559144 17 1 -0.000195442 0.000307946 -0.000559236 18 8 -0.000269034 0.000033101 0.000081896 19 8 0.000270680 0.000061128 -0.000081867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378051 RMS 0.000458100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000924057 RMS 0.000229015 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -6.33D-05 DEPred=-4.66D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 2.0334D+00 7.3138D-02 Trust test= 1.36D+00 RLast= 2.44D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01622 0.01651 0.01833 0.02085 0.02127 Eigenvalues --- 0.02133 0.02187 0.02222 0.02240 0.03134 Eigenvalues --- 0.04415 0.04690 0.05262 0.05356 0.06497 Eigenvalues --- 0.07829 0.09045 0.11711 0.12168 0.12173 Eigenvalues --- 0.13348 0.15523 0.16000 0.16000 0.16024 Eigenvalues --- 0.19590 0.19863 0.22000 0.22796 0.24104 Eigenvalues --- 0.24666 0.33557 0.33654 0.33781 0.33804 Eigenvalues --- 0.35156 0.36204 0.37168 0.37230 0.37230 Eigenvalues --- 0.37231 0.38135 0.39758 0.41943 0.43969 Eigenvalues --- 0.46491 0.47669 0.50875 0.53616 0.61303 Eigenvalues --- 1.10361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.38211876D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55167 -0.55167 Iteration 1 RMS(Cart)= 0.00200533 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66611 -0.00026 -0.00168 -0.00021 -0.00189 2.66422 R2 2.63318 0.00024 0.00096 0.00050 0.00146 2.63463 R3 2.77904 0.00062 -0.00042 0.00196 0.00154 2.78058 R4 2.63318 0.00024 0.00096 0.00050 0.00146 2.63464 R5 2.77900 0.00062 -0.00041 0.00195 0.00154 2.78055 R6 2.65143 -0.00066 0.00013 -0.00253 -0.00241 2.64902 R7 2.05457 0.00013 0.00106 -0.00005 0.00102 2.05559 R8 2.63889 0.00013 0.00174 -0.00057 0.00117 2.64006 R9 2.05812 -0.00011 0.00037 -0.00071 -0.00034 2.05778 R10 2.65143 -0.00066 0.00013 -0.00254 -0.00241 2.64902 R11 2.05812 -0.00011 0.00037 -0.00071 -0.00034 2.05778 R12 2.05457 0.00013 0.00106 -0.00005 0.00102 2.05559 R13 2.09256 0.00028 0.00009 0.00043 0.00053 2.09309 R14 3.51131 0.00092 0.00437 0.00164 0.00601 3.51733 R15 2.09253 0.00027 0.00009 0.00040 0.00048 2.09301 R16 2.09251 0.00028 0.00010 0.00044 0.00054 2.09304 R17 3.51180 0.00088 0.00433 0.00160 0.00593 3.51773 R18 2.09248 0.00027 0.00009 0.00040 0.00049 2.09297 R19 2.77594 -0.00023 0.00048 -0.00093 -0.00045 2.77549 R20 2.77600 -0.00025 0.00052 -0.00102 -0.00051 2.77549 A1 2.10171 -0.00006 -0.00017 -0.00020 -0.00037 2.10134 A2 1.97798 0.00014 0.00176 0.00024 0.00200 1.97998 A3 2.20350 -0.00008 -0.00159 -0.00004 -0.00164 2.20186 A4 2.10169 -0.00006 -0.00016 -0.00020 -0.00036 2.10133 A5 1.97797 0.00014 0.00176 0.00024 0.00200 1.97997 A6 2.20353 -0.00008 -0.00160 -0.00004 -0.00164 2.20189 A7 2.07787 0.00000 0.00089 -0.00036 0.00054 2.07841 A8 2.10591 -0.00009 -0.00179 0.00001 -0.00178 2.10413 A9 2.09941 0.00009 0.00089 0.00035 0.00124 2.10065 A10 2.10362 0.00006 -0.00073 0.00055 -0.00018 2.10344 A11 2.08554 0.00004 0.00090 0.00014 0.00104 2.08658 A12 2.09403 -0.00010 -0.00017 -0.00069 -0.00086 2.09317 A13 2.10361 0.00006 -0.00073 0.00055 -0.00018 2.10344 A14 2.09403 -0.00010 -0.00016 -0.00069 -0.00086 2.09317 A15 2.08554 0.00004 0.00089 0.00014 0.00103 2.08658 A16 2.07787 0.00000 0.00090 -0.00035 0.00054 2.07841 A17 2.10591 -0.00009 -0.00179 0.00001 -0.00178 2.10414 A18 2.09941 0.00009 0.00089 0.00034 0.00124 2.10064 A19 1.96318 -0.00027 0.00004 -0.00223 -0.00220 1.96098 A20 1.96880 -0.00008 -0.00195 -0.00031 -0.00227 1.96653 A21 1.96349 -0.00025 0.00013 -0.00178 -0.00165 1.96184 A22 1.89112 0.00014 -0.00067 -0.00005 -0.00074 1.89039 A23 1.77452 0.00039 0.00357 0.00471 0.00827 1.78280 A24 1.89130 0.00014 -0.00062 0.00021 -0.00042 1.89088 A25 1.96327 -0.00028 0.00004 -0.00225 -0.00222 1.96105 A26 1.96868 -0.00007 -0.00194 -0.00029 -0.00224 1.96644 A27 1.96358 -0.00025 0.00013 -0.00179 -0.00167 1.96191 A28 1.89105 0.00013 -0.00068 -0.00003 -0.00072 1.89033 A29 1.77464 0.00039 0.00356 0.00469 0.00825 1.78289 A30 1.89122 0.00013 -0.00063 0.00023 -0.00041 1.89082 A31 1.53135 -0.00013 0.00037 0.00012 0.00050 1.53186 A32 1.50299 0.00014 0.00068 -0.00068 0.00000 1.50299 A33 1.50276 0.00017 0.00057 -0.00030 0.00027 1.50303 A34 1.74609 -0.00019 -0.00163 0.00087 -0.00076 1.74532 A35 3.24907 -0.00005 -0.00095 0.00018 -0.00076 3.24831 A36 3.24885 -0.00002 -0.00106 0.00056 -0.00049 3.24836 A37 3.14284 0.00006 0.00038 0.00193 0.00232 3.14516 A38 3.14284 0.00006 0.00038 0.00193 0.00231 3.14515 D1 0.00008 0.00000 0.00001 0.00012 0.00014 0.00022 D2 3.14140 0.00000 -0.00006 -0.00028 -0.00034 3.14106 D3 3.14141 0.00000 -0.00006 -0.00028 -0.00034 3.14106 D4 -0.00046 0.00000 -0.00013 -0.00069 -0.00082 -0.00128 D5 -0.00007 0.00000 -0.00001 -0.00009 -0.00011 -0.00017 D6 3.14151 0.00000 -0.00002 -0.00012 -0.00013 3.14138 D7 -3.14135 0.00000 0.00007 0.00037 0.00044 -3.14091 D8 0.00023 0.00000 0.00007 0.00034 0.00041 0.00064 D9 -2.14526 0.00009 0.00247 0.00256 0.00503 -2.14024 D10 0.00033 0.00000 0.00010 0.00054 0.00064 0.00098 D11 2.14641 -0.00007 -0.00212 -0.00079 -0.00291 2.14349 D12 0.99604 0.00009 0.00239 0.00213 0.00451 1.00055 D13 -3.14155 0.00000 0.00002 0.00011 0.00013 -3.14142 D14 -0.99548 -0.00007 -0.00220 -0.00123 -0.00343 -0.99890 D15 -0.00006 0.00000 -0.00001 -0.00010 -0.00011 -0.00017 D16 3.14151 0.00000 -0.00001 -0.00012 -0.00013 3.14138 D17 -3.14135 0.00000 0.00007 0.00036 0.00043 -3.14091 D18 0.00023 0.00000 0.00007 0.00034 0.00041 0.00064 D19 -2.14508 0.00009 0.00246 0.00254 0.00500 -2.14008 D20 0.00039 0.00000 0.00010 0.00054 0.00064 0.00103 D21 2.14633 -0.00006 -0.00212 -0.00077 -0.00289 2.14345 D22 0.99622 0.00009 0.00239 0.00211 0.00449 1.00071 D23 -3.14150 0.00000 0.00003 0.00011 0.00013 -3.14136 D24 -0.99555 -0.00007 -0.00220 -0.00120 -0.00340 -0.99895 D25 0.00003 0.00000 0.00001 0.00005 0.00005 0.00008 D26 -3.14158 0.00000 0.00000 0.00002 0.00003 -3.14155 D27 -3.14154 0.00000 0.00001 0.00007 0.00008 -3.14147 D28 0.00003 0.00000 0.00001 0.00005 0.00005 0.00008 D29 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00002 0.00000 0.00000 0.00002 0.00003 0.00005 D33 0.00003 0.00000 0.00001 0.00004 0.00005 0.00008 D34 -3.14154 0.00000 0.00001 0.00007 0.00008 -3.14146 D35 -3.14158 0.00000 0.00000 0.00002 0.00003 -3.14155 D36 0.00003 0.00000 0.00001 0.00005 0.00005 0.00009 D37 -0.00009 0.00000 -0.00004 -0.00019 -0.00022 -0.00031 D38 -3.14031 0.00007 0.00039 0.00195 0.00233 -3.13798 D39 2.18518 -0.00031 -0.00186 -0.00333 -0.00519 2.17999 D40 -0.95504 -0.00024 -0.00144 -0.00120 -0.00264 -0.95767 D41 -2.18590 0.00027 0.00164 0.00217 0.00381 -2.18208 D42 0.95707 0.00034 0.00206 0.00431 0.00637 0.96344 D43 -0.00016 0.00000 -0.00004 -0.00019 -0.00022 -0.00038 D44 -3.14037 0.00007 0.00039 0.00195 0.00233 -3.13804 D45 2.18508 -0.00030 -0.00186 -0.00333 -0.00519 2.17989 D46 -0.95513 -0.00024 -0.00144 -0.00119 -0.00263 -0.95776 D47 -2.18594 0.00027 0.00164 0.00217 0.00381 -2.18213 D48 0.95704 0.00034 0.00206 0.00431 0.00636 0.96340 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.006796 0.001800 NO RMS Displacement 0.002004 0.001200 NO Predicted change in Energy=-2.123802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.851677 -4.449025 -0.001337 2 6 0 -4.441836 -4.449080 -0.002614 3 6 0 -3.736336 -3.246569 -0.002985 4 6 0 -4.448143 -2.038936 -0.002280 5 6 0 -5.845202 -2.038885 -0.001122 6 6 0 -6.557095 -3.246468 -0.000693 7 6 0 -6.437154 -5.798949 -0.001826 8 6 0 -3.856491 -5.799041 -0.002434 9 1 0 -2.648569 -3.243572 -0.003768 10 1 0 -3.904801 -1.095245 -0.002601 11 1 0 -6.388477 -1.095157 -0.000585 12 1 0 -7.644861 -3.243388 0.000088 13 1 0 -7.112263 -5.965044 -0.864062 14 1 0 -3.181525 -5.965516 0.859810 15 16 0 -5.147027 -7.140577 -0.002330 16 1 0 -7.113420 -5.966107 0.859245 17 1 0 -3.180280 -5.966149 -0.863527 18 8 0 -4.022048 -8.084796 0.003033 19 8 0 -6.272233 -8.084527 -0.007966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409842 0.000000 3 C 2.433223 1.394189 0.000000 4 C 2.788985 2.410153 1.401802 0.000000 5 C 2.410149 2.788993 2.430189 1.397059 0.000000 6 C 1.394188 2.433229 2.820760 2.430188 1.401802 7 C 1.471420 2.409034 3.716055 4.253688 3.806374 8 C 2.409006 1.471402 2.555299 3.806369 4.253674 9 H 3.422430 2.160800 1.087771 2.165552 3.416099 10 H 3.877908 3.396559 2.157909 1.088932 2.157687 11 H 3.396555 3.877915 3.415030 2.157688 1.088931 12 H 2.160804 3.422437 3.908528 3.416097 2.165549 13 H 2.152135 3.189267 4.419100 4.822295 4.214835 14 H 3.189205 2.152146 2.906012 4.214921 4.822324 15 S 2.782263 2.782346 4.141660 5.149290 5.149244 16 H 2.152703 3.190851 4.420862 4.823753 4.215647 17 H 3.190831 2.152717 2.906174 4.215712 4.823790 18 O 4.070184 3.659875 4.846660 6.060859 6.314820 19 O 3.659752 4.070240 5.462292 6.314785 6.060708 6 7 8 9 10 6 C 0.000000 7 C 2.555297 0.000000 8 C 3.716032 2.580663 0.000000 9 H 3.908528 4.569829 2.826571 0.000000 10 H 3.415030 5.342063 4.704044 2.488659 0.000000 11 H 2.157909 4.704044 5.342049 4.313074 2.483677 12 H 1.087771 2.826562 4.569805 4.996293 4.313071 13 H 2.905903 1.107615 3.371944 5.298215 5.894478 14 H 4.419068 3.371837 1.107591 2.904959 4.998642 15 S 4.141543 1.861289 1.861505 4.629141 6.171642 16 H 2.906101 1.107573 3.373126 5.300177 5.896042 17 H 4.420863 3.373087 1.107551 2.904191 4.999182 18 O 5.462225 3.325337 2.291749 5.032290 6.990537 19 O 4.846443 2.291529 3.325550 6.046967 7.379351 11 12 13 14 15 11 H 0.000000 12 H 2.488654 0.000000 13 H 4.998526 2.904794 0.000000 14 H 5.894508 5.298157 4.292137 0.000000 15 S 6.171573 4.628959 2.446755 2.446886 0.000000 16 H 4.999100 2.904097 1.723307 3.931895 2.447119 17 H 5.896080 5.300165 3.931984 1.723337 2.447251 18 O 7.379367 6.046819 3.846379 2.435548 1.468726 19 O 6.990340 5.031977 2.435314 3.846521 1.468728 16 17 18 19 16 H 0.000000 17 H 4.293895 0.000000 18 O 3.844285 2.438886 0.000000 19 O 2.438719 3.844436 2.250213 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 0.807117 -0.704875 -0.001008 2 6 0 0.807180 0.704966 0.000982 3 6 0 2.009750 1.410364 0.001861 4 6 0 3.217324 0.698456 0.000948 5 6 0 3.217258 -0.698601 -0.000917 6 6 0 2.009616 -1.410394 -0.001857 7 6 0 -0.542855 -1.290240 -0.000985 8 6 0 -0.542732 1.290423 0.000928 9 1 0 2.012838 2.498130 0.003195 10 1 0 4.161060 1.241720 0.001663 11 1 0 4.160941 -1.241955 -0.001610 12 1 0 2.012605 -2.498159 -0.003189 13 1 0 -0.709116 -1.965771 0.860888 14 1 0 -0.709042 1.965839 -0.860994 15 16 0 -1.884376 0.000000 0.000004 16 1 0 -0.709962 -1.966055 -0.862418 17 1 0 -0.709891 1.966213 0.862343 18 8 0 -2.828500 1.125061 -0.004909 19 8 0 -2.828420 -1.125130 0.004952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7157449 0.6437277 0.5236078 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 337.8246471462 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119313735510E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 0.000125238 -0.000022526 -0.000032518 2 6 -0.000127359 -0.000020500 0.000032480 3 6 0.000219888 0.000179230 -0.000004541 4 6 0.000265915 -0.000095890 0.000000711 5 6 -0.000265879 -0.000095910 -0.000000697 6 6 -0.000219163 0.000180678 0.000004508 7 6 -0.000223148 -0.000415623 0.000216104 8 6 0.000189339 -0.000476438 -0.000216210 9 1 -0.000093710 -0.000009915 -0.000003224 10 1 -0.000028281 0.000026994 -0.000000823 11 1 0.000028315 0.000027157 0.000000801 12 1 0.000093586 -0.000010230 0.000003277 13 1 0.000217570 0.000119179 -0.000041283 14 1 -0.000216101 0.000119004 0.000042034 15 16 0.000032743 -0.000497603 0.000000205 16 1 0.000239120 0.000166968 0.000028309 17 1 -0.000237541 0.000166930 -0.000028967 18 8 0.000038204 0.000344726 0.000234464 19 8 -0.000038734 0.000313769 -0.000234631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497603 RMS 0.000179248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384457 RMS 0.000105201 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.56D-05 DEPred=-2.12D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 2.0334D+00 7.5066D-02 Trust test= 1.20D+00 RLast= 2.50D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01621 0.01625 0.01797 0.02085 0.02127 Eigenvalues --- 0.02133 0.02187 0.02222 0.02240 0.02952 Eigenvalues --- 0.03133 0.04690 0.05295 0.06278 0.06525 Eigenvalues --- 0.07768 0.07841 0.11685 0.12142 0.12146 Eigenvalues --- 0.13355 0.15493 0.16000 0.16000 0.16042 Eigenvalues --- 0.19330 0.20803 0.22000 0.22785 0.24111 Eigenvalues --- 0.24667 0.33654 0.33751 0.33804 0.33895 Eigenvalues --- 0.35169 0.35948 0.37221 0.37230 0.37230 Eigenvalues --- 0.37432 0.38544 0.39759 0.41941 0.44419 Eigenvalues --- 0.46840 0.47668 0.52025 0.59305 0.61284 Eigenvalues --- 1.10393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.26329774D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18951 -0.12120 -0.06830 Iteration 1 RMS(Cart)= 0.00246554 RMS(Int)= 0.00000734 Iteration 2 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66422 -0.00010 -0.00057 -0.00053 -0.00109 2.66312 R2 2.63463 0.00015 0.00039 0.00044 0.00084 2.63547 R3 2.78058 0.00003 0.00024 0.00046 0.00070 2.78129 R4 2.63464 0.00015 0.00039 0.00044 0.00083 2.63547 R5 2.78055 0.00004 0.00024 0.00047 0.00071 2.78126 R6 2.64902 -0.00005 -0.00044 -0.00020 -0.00064 2.64838 R7 2.05559 -0.00009 0.00032 -0.00017 0.00016 2.05575 R8 2.64006 0.00025 0.00044 0.00075 0.00119 2.64125 R9 2.05778 0.00001 -0.00002 0.00006 0.00004 2.05782 R10 2.64902 -0.00006 -0.00044 -0.00020 -0.00064 2.64839 R11 2.05778 0.00001 -0.00002 0.00006 0.00004 2.05782 R12 2.05559 -0.00009 0.00032 -0.00017 0.00016 2.05575 R13 2.09309 -0.00012 0.00011 -0.00013 -0.00002 2.09307 R14 3.51733 -0.00013 0.00168 0.00024 0.00192 3.51925 R15 2.09301 -0.00015 0.00010 -0.00023 -0.00013 2.09288 R16 2.09304 -0.00012 0.00011 -0.00013 -0.00002 2.09303 R17 3.51773 -0.00019 0.00166 0.00017 0.00183 3.51956 R18 2.09297 -0.00015 0.00010 -0.00022 -0.00012 2.09285 R19 2.77549 -0.00019 -0.00003 -0.00047 -0.00049 2.77500 R20 2.77549 -0.00017 -0.00003 -0.00041 -0.00044 2.77505 A1 2.10134 0.00005 -0.00009 0.00020 0.00010 2.10145 A2 1.97998 -0.00008 0.00060 -0.00019 0.00041 1.98040 A3 2.20186 0.00002 -0.00051 -0.00001 -0.00052 2.20134 A4 2.10133 0.00005 -0.00009 0.00020 0.00011 2.10144 A5 1.97997 -0.00007 0.00060 -0.00018 0.00042 1.98039 A6 2.20189 0.00002 -0.00051 -0.00002 -0.00053 2.20135 A7 2.07841 -0.00007 0.00021 -0.00025 -0.00004 2.07837 A8 2.10413 0.00003 -0.00056 -0.00011 -0.00067 2.10345 A9 2.10065 0.00005 0.00035 0.00037 0.00071 2.10136 A10 2.10344 0.00002 -0.00012 0.00006 -0.00007 2.10337 A11 2.08658 0.00003 0.00031 0.00032 0.00063 2.08721 A12 2.09317 -0.00005 -0.00018 -0.00038 -0.00056 2.09261 A13 2.10344 0.00002 -0.00012 0.00006 -0.00007 2.10337 A14 2.09317 -0.00005 -0.00018 -0.00038 -0.00056 2.09261 A15 2.08658 0.00003 0.00031 0.00032 0.00063 2.08721 A16 2.07841 -0.00007 0.00021 -0.00025 -0.00004 2.07837 A17 2.10414 0.00003 -0.00056 -0.00012 -0.00068 2.10346 A18 2.10064 0.00005 0.00035 0.00037 0.00071 2.10136 A19 1.96098 -0.00017 -0.00041 -0.00194 -0.00235 1.95863 A20 1.96653 0.00011 -0.00067 0.00044 -0.00024 1.96630 A21 1.96184 -0.00010 -0.00030 -0.00086 -0.00115 1.96069 A22 1.89039 0.00000 -0.00022 -0.00031 -0.00053 1.88985 A23 1.78280 0.00017 0.00201 0.00258 0.00459 1.78739 A24 1.89088 0.00000 -0.00016 0.00031 0.00015 1.89103 A25 1.96105 -0.00018 -0.00042 -0.00194 -0.00236 1.95869 A26 1.96644 0.00012 -0.00067 0.00045 -0.00022 1.96622 A27 1.96191 -0.00010 -0.00030 -0.00086 -0.00116 1.96075 A28 1.89033 -0.00001 -0.00022 -0.00030 -0.00053 1.88980 A29 1.78289 0.00017 0.00201 0.00257 0.00458 1.78747 A30 1.89082 0.00000 -0.00015 0.00031 0.00016 1.89097 A31 1.53186 -0.00009 0.00014 -0.00054 -0.00039 1.53147 A32 1.50299 -0.00013 0.00009 -0.00005 0.00005 1.50304 A33 1.50303 -0.00016 0.00012 -0.00031 -0.00018 1.50286 A34 1.74532 0.00038 -0.00035 0.00093 0.00059 1.74591 A35 3.24831 0.00025 -0.00026 0.00089 0.00063 3.24894 A36 3.24836 0.00022 -0.00022 0.00062 0.00041 3.24876 A37 3.14516 0.00018 0.00049 0.00456 0.00504 3.15020 A38 3.14515 0.00018 0.00049 0.00456 0.00504 3.15019 D1 0.00022 0.00001 0.00003 0.00029 0.00032 0.00054 D2 3.14106 0.00000 -0.00007 -0.00067 -0.00074 3.14032 D3 3.14106 0.00000 -0.00007 -0.00067 -0.00074 3.14032 D4 -0.00128 -0.00001 -0.00017 -0.00163 -0.00180 -0.00308 D5 -0.00017 -0.00001 -0.00002 -0.00023 -0.00025 -0.00042 D6 3.14138 0.00000 -0.00003 -0.00029 -0.00031 3.14106 D7 -3.14091 0.00000 0.00009 0.00086 0.00095 -3.13996 D8 0.00064 0.00001 0.00009 0.00081 0.00089 0.00153 D9 -2.14024 0.00005 0.00126 0.00282 0.00407 -2.13617 D10 0.00098 0.00001 0.00013 0.00127 0.00141 0.00239 D11 2.14349 0.00001 -0.00081 0.00137 0.00055 2.14405 D12 1.00055 0.00005 0.00115 0.00179 0.00294 1.00349 D13 -3.14142 0.00000 0.00003 0.00025 0.00028 -3.14114 D14 -0.99890 0.00001 -0.00092 0.00034 -0.00058 -0.99948 D15 -0.00017 -0.00001 -0.00002 -0.00023 -0.00025 -0.00042 D16 3.14138 0.00000 -0.00003 -0.00029 -0.00031 3.14106 D17 -3.14091 0.00000 0.00009 0.00086 0.00095 -3.13996 D18 0.00064 0.00001 0.00009 0.00080 0.00089 0.00153 D19 -2.14008 0.00005 0.00125 0.00281 0.00406 -2.13602 D20 0.00103 0.00001 0.00013 0.00127 0.00141 0.00244 D21 2.14345 0.00002 -0.00081 0.00138 0.00057 2.14401 D22 1.00071 0.00004 0.00115 0.00178 0.00293 1.00364 D23 -3.14136 0.00000 0.00003 0.00025 0.00028 -3.14108 D24 -0.99895 0.00001 -0.00092 0.00035 -0.00056 -0.99951 D25 0.00008 0.00000 0.00001 0.00011 0.00012 0.00020 D26 -3.14155 0.00000 0.00001 0.00005 0.00006 -3.14150 D27 -3.14147 0.00000 0.00002 0.00016 0.00018 -3.14129 D28 0.00008 0.00000 0.00001 0.00011 0.00012 0.00020 D29 -0.00004 0.00000 -0.00001 -0.00005 -0.00005 -0.00009 D30 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D31 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D32 0.00005 0.00000 0.00001 0.00006 0.00007 0.00011 D33 0.00008 0.00000 0.00001 0.00011 0.00012 0.00020 D34 -3.14146 0.00000 0.00002 0.00016 0.00018 -3.14128 D35 -3.14155 0.00000 0.00001 0.00005 0.00006 -3.14149 D36 0.00009 0.00000 0.00001 0.00011 0.00012 0.00021 D37 -0.00031 0.00000 -0.00005 -0.00044 -0.00049 -0.00080 D38 -3.13798 0.00019 0.00049 0.00460 0.00509 -3.13289 D39 2.17999 -0.00015 -0.00121 -0.00286 -0.00407 2.17592 D40 -0.95767 0.00005 -0.00068 0.00218 0.00150 -0.95617 D41 -2.18208 0.00005 0.00093 0.00012 0.00105 -2.18103 D42 0.96344 0.00024 0.00146 0.00516 0.00663 0.97007 D43 -0.00038 0.00000 -0.00005 -0.00044 -0.00049 -0.00087 D44 -3.13804 0.00019 0.00049 0.00460 0.00509 -3.13295 D45 2.17989 -0.00015 -0.00121 -0.00285 -0.00407 2.17583 D46 -0.95776 0.00005 -0.00068 0.00219 0.00151 -0.95625 D47 -2.18213 0.00005 0.00092 0.00012 0.00104 -2.18108 D48 0.96340 0.00024 0.00146 0.00516 0.00662 0.97002 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.014810 0.001800 NO RMS Displacement 0.002465 0.001200 NO Predicted change in Energy=-6.674362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.851408 -4.449208 -0.000465 2 6 0 -4.442147 -4.449280 -0.003485 3 6 0 -3.736280 -3.246473 -0.004537 4 6 0 -4.447818 -2.039072 -0.003066 5 6 0 -5.845503 -2.039003 -0.000337 6 6 0 -6.557160 -3.246334 0.000859 7 6 0 -6.437613 -5.799221 -0.001443 8 6 0 -3.856095 -5.799346 -0.002818 9 1 0 -2.648429 -3.244339 -0.006373 10 1 0 -3.904984 -1.095066 -0.003963 11 1 0 -6.388245 -1.094944 0.000777 12 1 0 -7.645011 -3.244089 0.002695 13 1 0 -7.110156 -5.963224 -0.866066 14 1 0 -3.183685 -5.963726 0.861812 15 16 0 -5.147041 -7.141831 -0.002331 16 1 0 -7.113050 -5.965477 0.860366 17 1 0 -3.180702 -5.965547 -0.864647 18 8 0 -4.021942 -8.085424 0.010870 19 8 0 -6.272169 -8.085429 -0.015803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409265 0.000000 3 C 2.433178 1.394630 0.000000 4 C 2.789054 2.410214 1.401465 0.000000 5 C 2.410212 2.789060 2.430395 1.397688 0.000000 6 C 1.394630 2.433183 2.820885 2.430395 1.401466 7 C 1.471793 2.409197 3.716683 4.254175 3.806552 8 C 2.409181 1.471779 2.555683 3.806546 4.254166 9 H 3.422107 2.160860 1.087855 2.165751 3.416746 10 H 3.877995 3.396953 2.158011 1.088952 2.157926 11 H 3.396951 3.878000 3.414970 2.157927 1.088952 12 H 2.160863 3.422113 3.908738 3.416744 2.165749 13 H 2.150803 3.186587 4.416560 4.819935 4.212878 14 H 3.186539 2.150816 2.905062 4.212950 4.819961 15 S 2.783228 2.783291 4.142954 5.150442 5.150408 16 H 2.152172 3.190426 4.420816 4.823446 4.214817 17 H 3.190418 2.152187 2.905482 4.214868 4.823479 18 O 4.070521 3.660372 4.847400 6.061347 6.315434 19 O 3.660516 4.070713 5.463181 6.315603 6.061480 6 7 8 9 10 6 C 0.000000 7 C 2.555686 0.000000 8 C 3.716670 2.581518 0.000000 9 H 3.908738 4.570050 2.826045 0.000000 10 H 3.414969 5.342592 4.704533 2.489640 0.000000 11 H 2.158011 4.704537 5.342582 4.313486 2.483266 12 H 1.087854 2.826045 4.570038 4.996590 4.313484 13 H 2.904970 1.107603 3.370603 5.295131 5.891969 14 H 4.416536 3.370506 1.107583 2.904361 4.997367 15 S 4.142866 1.862304 1.862473 4.629635 6.173011 16 H 2.905426 1.107507 3.373491 5.299875 5.895732 17 H 4.420825 3.373463 1.107488 2.902573 4.998694 18 O 5.462986 3.326009 2.292127 5.032191 6.991352 19 O 4.847508 2.292231 3.326223 6.047126 7.380303 11 12 13 14 15 11 H 0.000000 12 H 2.489636 0.000000 13 H 4.997271 2.904222 0.000000 14 H 5.891996 5.295086 4.289840 0.000000 15 S 6.172960 4.629500 2.447238 2.447333 0.000000 16 H 4.998632 2.902505 1.726436 3.929366 2.448111 17 H 5.895767 5.299874 3.929454 1.726462 2.448207 18 O 7.380128 6.046918 3.848352 2.434826 1.468465 19 O 6.991468 5.032257 2.434938 3.848449 1.468493 16 17 18 19 16 H 0.000000 17 H 4.294070 0.000000 18 O 3.843276 2.442968 0.000000 19 O 2.443143 3.843384 2.250385 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 0.807330 -0.704607 -0.002415 2 6 0 0.807368 0.704650 0.002389 3 6 0 2.010231 1.410419 0.004485 4 6 0 3.217575 0.698788 0.002265 5 6 0 3.217535 -0.698892 -0.002233 6 6 0 2.010147 -1.410452 -0.004481 7 6 0 -0.542731 -1.290705 -0.002349 8 6 0 -0.542651 1.290809 0.002293 9 1 0 2.012451 2.498267 0.007698 10 1 0 4.161624 1.241546 0.003968 11 1 0 4.161550 -1.241707 -0.003915 12 1 0 2.012307 -2.498299 -0.007693 13 1 0 -0.706895 -1.964328 0.861402 14 1 0 -0.706869 1.964326 -0.861505 15 16 0 -1.885238 -0.000028 0.000004 16 1 0 -0.708931 -1.965038 -0.865033 17 1 0 -0.708908 1.965124 0.864956 18 8 0 -2.828741 1.125161 -0.011892 19 8 0 -2.828927 -1.125098 0.011934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7153226 0.6434991 0.5234577 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 337.8018096567 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119172933755E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 -0.000144642 -0.000044007 -0.000078539 2 6 0.000146856 -0.000042637 0.000078393 3 6 0.000177004 0.000008611 -0.000011076 4 6 -0.000064596 -0.000076022 0.000002497 5 6 0.000064352 -0.000076443 -0.000002428 6 6 -0.000177189 0.000008463 0.000011057 7 6 0.000152174 -0.000224332 0.000523833 8 6 -0.000186988 -0.000233715 -0.000524124 9 1 -0.000140280 0.000033339 -0.000007811 10 1 -0.000019919 -0.000009319 -0.000001992 11 1 0.000019992 -0.000009384 0.000001941 12 1 0.000140476 0.000033275 0.000007836 13 1 0.000116368 -0.000046057 0.000142527 14 1 -0.000114109 -0.000045122 -0.000142049 15 16 0.000025208 0.000035356 0.000000181 16 1 0.000168637 0.000070063 -0.000175379 17 1 -0.000166311 0.000071017 0.000174981 18 8 0.000097580 0.000259235 0.000567291 19 8 -0.000094614 0.000287679 -0.000567138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567291 RMS 0.000183004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470886 RMS 0.000153125 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.41D-05 DEPred=-6.67D-06 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 2.0334D+00 5.7719D-02 Trust test= 2.11D+00 RLast= 1.92D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.20800 0.00501 0.01621 0.01696 0.01982 Eigenvalues --- 0.02085 0.02129 0.02133 0.02187 0.02224 Eigenvalues --- 0.02240 0.03132 0.04690 0.05306 0.06537 Eigenvalues --- 0.06867 0.07850 0.11675 0.12039 0.12133 Eigenvalues --- 0.13277 0.14648 0.16000 0.16000 0.16026 Eigenvalues --- 0.16808 0.19768 0.22000 0.22726 0.24115 Eigenvalues --- 0.24668 0.33654 0.33715 0.33784 0.33804 Eigenvalues --- 0.35173 0.35548 0.36134 0.37206 0.37230 Eigenvalues --- 0.37230 0.38444 0.39749 0.41941 0.43630 Eigenvalues --- 0.46929 0.47669 0.51688 0.54533 0.62002 Eigenvalues --- 1.10365 Use linear search instead of GDIIS. RFO step: Lambda=-2.08004106D-01 EMin=-2.07998896D-01 I= 1 Eig= -2.08D-01 Dot1= 6.25D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.25D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.70D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07682851 RMS(Int)= 0.00749193 Iteration 2 RMS(Cart)= 0.00794453 RMS(Int)= 0.00294750 Iteration 3 RMS(Cart)= 0.00009350 RMS(Int)= 0.00294672 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00294672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66312 0.00003 0.00000 0.05094 0.05445 2.71757 R2 2.63547 -0.00003 0.00000 -0.05256 -0.05263 2.58284 R3 2.78129 -0.00013 0.00000 -0.04296 -0.04149 2.73979 R4 2.63547 -0.00003 0.00000 -0.05223 -0.05230 2.58317 R5 2.78126 -0.00013 0.00000 -0.04396 -0.04249 2.73877 R6 2.64838 -0.00007 0.00000 -0.00295 -0.00289 2.64550 R7 2.05575 -0.00014 0.00000 -0.00589 -0.00589 2.04986 R8 2.64125 -0.00007 0.00000 -0.09665 -0.09652 2.54472 R9 2.05782 -0.00002 0.00000 -0.00977 -0.00977 2.04805 R10 2.64839 -0.00007 0.00000 -0.00309 -0.00303 2.64536 R11 2.05782 -0.00002 0.00000 -0.00986 -0.00986 2.04796 R12 2.05575 -0.00014 0.00000 -0.00600 -0.00600 2.04975 R13 2.09307 -0.00018 0.00000 -0.00204 -0.00204 2.09102 R14 3.51925 -0.00042 0.00000 -0.07186 -0.07446 3.44478 R15 2.09288 -0.00025 0.00000 -0.01504 -0.01504 2.07784 R16 2.09303 -0.00017 0.00000 -0.00207 -0.00207 2.09096 R17 3.51956 -0.00044 0.00000 -0.06508 -0.06767 3.45189 R18 2.09285 -0.00025 0.00000 -0.01508 -0.01508 2.07777 R19 2.77500 -0.00009 0.00000 0.04638 0.04638 2.82138 R20 2.77505 -0.00011 0.00000 0.03228 0.03228 2.80733 A1 2.10145 0.00002 0.00000 -0.01337 -0.01396 2.08749 A2 1.98040 -0.00009 0.00000 0.00310 0.00424 1.98464 A3 2.20134 0.00007 0.00000 0.01025 0.00964 2.21098 A4 2.10144 0.00002 0.00000 -0.01346 -0.01406 2.08738 A5 1.98039 -0.00009 0.00000 0.00141 0.00258 1.98297 A6 2.20135 0.00007 0.00000 0.01203 0.01141 2.21276 A7 2.07837 -0.00008 0.00000 0.00536 0.00555 2.08393 A8 2.10345 0.00007 0.00000 0.01800 0.01790 2.12135 A9 2.10136 0.00000 0.00000 -0.02336 -0.02346 2.07790 A10 2.10337 0.00005 0.00000 0.00797 0.00836 2.11173 A11 2.08721 -0.00001 0.00000 -0.01958 -0.01977 2.06743 A12 2.09261 -0.00004 0.00000 0.01161 0.01142 2.10402 A13 2.10337 0.00005 0.00000 0.00808 0.00847 2.11184 A14 2.09261 -0.00004 0.00000 0.01161 0.01142 2.10403 A15 2.08721 -0.00001 0.00000 -0.01969 -0.01989 2.06732 A16 2.07837 -0.00008 0.00000 0.00541 0.00560 2.08397 A17 2.10346 0.00007 0.00000 0.01815 0.01805 2.12151 A18 2.10136 0.00000 0.00000 -0.02355 -0.02365 2.07771 A19 1.95863 -0.00010 0.00000 0.04253 0.04445 2.00308 A20 1.96630 0.00008 0.00000 -0.02612 -0.03101 1.93529 A21 1.96069 0.00008 0.00000 0.10452 0.10480 2.06548 A22 1.88985 -0.00004 0.00000 -0.01836 -0.01668 1.87317 A23 1.78739 0.00001 0.00000 -0.10364 -0.10573 1.68165 A24 1.89103 -0.00004 0.00000 -0.00902 -0.00801 1.88302 A25 1.95869 -0.00010 0.00000 0.04227 0.04444 2.00312 A26 1.96622 0.00008 0.00000 -0.02682 -0.03166 1.93456 A27 1.96075 0.00008 0.00000 0.10428 0.10429 2.06504 A28 1.88980 -0.00004 0.00000 -0.01755 -0.01624 1.87355 A29 1.78747 0.00001 0.00000 -0.10392 -0.10597 1.68150 A30 1.89097 -0.00004 0.00000 -0.00823 -0.00684 1.88413 A31 1.53147 0.00002 0.00000 0.04840 0.05577 1.58724 A32 1.50304 -0.00021 0.00000 -0.01558 -0.00323 1.49981 A33 1.50286 -0.00018 0.00000 0.02140 0.03331 1.53617 A34 1.74591 0.00038 0.00000 -0.05099 -0.05040 1.69551 A35 3.24894 0.00017 0.00000 -0.06658 -0.05362 3.19532 A36 3.24876 0.00019 0.00000 -0.02959 -0.01709 3.23167 A37 3.15020 0.00043 0.00000 0.17023 0.17722 3.32742 A38 3.15019 0.00043 0.00000 0.16995 0.17237 3.32256 D1 0.00054 0.00002 0.00000 0.01043 0.01016 0.01070 D2 3.14032 0.00000 0.00000 -0.00026 0.00000 3.14033 D3 3.14032 0.00000 0.00000 -0.00027 -0.00029 3.14004 D4 -0.00308 -0.00002 0.00000 -0.01096 -0.01044 -0.01352 D5 -0.00042 -0.00002 0.00000 -0.00734 -0.00722 -0.00764 D6 3.14106 -0.00001 0.00000 -0.00419 -0.00402 3.13705 D7 -3.13996 0.00001 0.00000 0.00482 0.00472 -3.13524 D8 0.00153 0.00002 0.00000 0.00797 0.00792 0.00944 D9 -2.13617 0.00009 0.00000 0.02022 0.02092 -2.11525 D10 0.00239 0.00001 0.00000 0.00855 0.00829 0.01068 D11 2.14405 0.00008 0.00000 0.05631 0.05538 2.19943 D12 1.00349 0.00007 0.00000 0.00877 0.00957 1.01306 D13 -3.14114 -0.00001 0.00000 -0.00291 -0.00306 3.13898 D14 -0.99948 0.00006 0.00000 0.04485 0.04403 -0.95545 D15 -0.00042 -0.00002 0.00000 -0.00733 -0.00712 -0.00754 D16 3.14106 -0.00001 0.00000 -0.00417 -0.00391 3.13716 D17 -3.13996 0.00001 0.00000 0.00483 0.00452 -3.13545 D18 0.00153 0.00002 0.00000 0.00799 0.00773 0.00925 D19 -2.13602 0.00009 0.00000 0.01986 0.02012 -2.11590 D20 0.00244 0.00001 0.00000 0.00853 0.00756 0.01000 D21 2.14401 0.00008 0.00000 0.05660 0.05525 2.19927 D22 1.00364 0.00006 0.00000 0.00841 0.00907 1.01271 D23 -3.14108 -0.00001 0.00000 -0.00293 -0.00350 3.13860 D24 -0.99951 0.00006 0.00000 0.04515 0.04420 -0.95531 D25 0.00020 0.00000 0.00000 0.00139 0.00135 0.00155 D26 -3.14150 0.00001 0.00000 0.00242 0.00242 -3.13908 D27 -3.14129 -0.00001 0.00000 -0.00177 -0.00178 3.14012 D28 0.00020 0.00000 0.00000 -0.00073 -0.00072 -0.00051 D29 -0.00009 0.00000 0.00000 0.00160 0.00164 0.00155 D30 -3.14158 0.00000 0.00000 0.00058 0.00064 -3.14095 D31 -3.14158 0.00000 0.00000 0.00056 0.00056 -3.14103 D32 0.00011 0.00000 0.00000 -0.00046 -0.00045 -0.00033 D33 0.00020 0.00000 0.00000 0.00140 0.00145 0.00165 D34 -3.14128 -0.00001 0.00000 -0.00175 -0.00167 3.14023 D35 -3.14149 0.00001 0.00000 0.00242 0.00244 -3.13906 D36 0.00021 0.00000 0.00000 -0.00073 -0.00069 -0.00048 D37 -0.00080 -0.00001 0.00000 -0.00299 -0.00329 -0.00409 D38 -3.13289 0.00047 0.00000 0.18465 0.18147 -2.95141 D39 2.17592 -0.00011 0.00000 0.02010 0.02027 2.19619 D40 -0.95617 0.00037 0.00000 0.20773 0.20503 -0.75113 D41 -2.18103 -0.00013 0.00000 -0.11273 -0.11083 -2.29186 D42 0.97007 0.00034 0.00000 0.07490 0.07394 1.04400 D43 -0.00087 -0.00001 0.00000 -0.00296 -0.00236 -0.00323 D44 -3.13295 0.00047 0.00000 0.18461 0.17988 -2.95306 D45 2.17583 -0.00011 0.00000 0.01990 0.02107 2.19689 D46 -0.95625 0.00037 0.00000 0.20748 0.20331 -0.75294 D47 -2.18108 -0.00013 0.00000 -0.11249 -0.10965 -2.29074 D48 0.97002 0.00034 0.00000 0.07509 0.07259 1.04262 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.470662 0.001800 NO RMS Displacement 0.078361 0.001200 NO Predicted change in Energy=-3.765108D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.862939 -4.447376 0.018395 2 6 0 -4.425440 -4.444964 -0.022262 3 6 0 -3.752371 -3.255263 -0.034887 4 6 0 -4.475205 -2.056504 -0.017169 5 6 0 -5.821454 -2.058942 0.013866 6 6 0 -6.540041 -3.260170 0.031238 7 6 0 -6.443763 -5.775764 0.025595 8 6 0 -3.842603 -5.771877 -0.030016 9 1 0 -2.668641 -3.216615 -0.061239 10 1 0 -3.926143 -1.122187 -0.029925 11 1 0 -6.373872 -1.126660 0.026817 12 1 0 -7.623836 -3.225117 0.057493 13 1 0 -7.130373 -5.986065 -0.816266 14 1 0 -3.155162 -5.981201 0.811368 15 16 0 -5.143903 -7.053486 -0.001877 16 1 0 -7.151905 -6.031533 0.826920 17 1 0 -3.134220 -6.025714 -0.831686 18 8 0 -4.073534 -8.060879 0.259934 19 8 0 -6.244032 -8.016714 -0.264256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438076 0.000000 3 C 2.424556 1.366957 0.000000 4 C 2.764660 2.388985 1.399938 0.000000 5 C 2.388799 2.764645 2.390536 1.346609 0.000000 6 C 1.366781 2.424487 2.788458 2.390545 1.399864 7 C 1.449835 2.418046 3.687841 4.208319 3.768577 8 C 2.416279 1.449295 2.518236 3.768866 4.207572 9 H 3.424129 2.143993 1.084740 2.147434 3.359476 10 H 3.848428 3.360090 2.140148 1.083780 2.114623 11 H 3.359803 3.848368 3.377429 2.114588 1.083736 12 H 2.143876 3.424051 3.872684 3.359332 2.147196 13 H 2.161159 3.212802 4.413471 4.809358 4.221929 14 H 3.211461 2.160687 2.916084 4.222823 4.809286 15 S 2.703559 2.705733 4.045238 5.041550 5.040317 16 H 2.196519 3.266790 4.472942 4.866012 4.267627 17 H 3.264919 2.195720 2.948288 4.268057 4.865333 18 O 4.039519 3.643942 4.825351 6.024172 6.256119 19 O 3.600735 4.015375 5.378885 6.222050 5.979212 6 7 8 9 10 6 C 0.000000 7 C 2.517442 0.000000 8 C 3.686271 2.601758 0.000000 9 H 3.872749 4.561615 2.812210 0.000000 10 H 3.377451 5.291244 4.650440 2.443137 0.000000 11 H 2.139975 4.649629 5.290425 4.254927 2.448391 12 H 1.084680 2.810585 4.559755 4.956625 4.254749 13 H 2.915006 1.106521 3.387255 5.305372 5.877306 14 H 4.412484 3.387409 1.106489 2.939572 4.991212 15 S 4.042220 1.822900 1.826662 4.566402 6.055083 16 H 2.947531 1.099547 3.428300 5.367704 5.936447 17 H 4.471296 3.427898 1.099507 2.949812 5.031356 18 O 5.402108 3.300705 2.318821 5.054084 6.946307 19 O 4.774898 2.268428 3.295607 5.988789 7.277501 11 12 13 14 15 11 H 0.000000 12 H 2.442718 0.000000 13 H 4.989679 2.937651 0.000000 14 H 5.877259 5.304090 4.295523 0.000000 15 S 6.053173 4.561798 2.397640 2.401302 0.000000 16 H 5.030236 2.948001 1.643956 3.997090 2.400700 17 H 5.935748 5.365691 3.996379 1.643791 2.404938 18 O 7.309534 6.002518 3.848028 2.339348 1.493009 19 O 6.897421 4.996677 2.283386 3.852454 1.485576 16 17 18 19 16 H 0.000000 17 H 4.346585 0.000000 18 O 3.730427 2.493159 0.000000 19 O 2.440459 3.735905 2.233336 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 0.786588 -0.714832 -0.040221 2 6 0 0.789637 0.720997 0.040072 3 6 0 1.979635 1.392946 0.071046 4 6 0 3.178075 0.670357 0.033182 5 6 0 3.175041 -0.674523 -0.034977 6 6 0 1.973496 -1.391837 -0.071949 7 6 0 -0.542054 -1.294661 -0.063202 8 6 0 -0.537019 1.303973 0.064138 9 1 0 2.018762 2.475520 0.127274 10 1 0 4.112634 1.218453 0.060910 11 1 0 4.107079 -1.226778 -0.063327 12 1 0 2.008069 -2.474511 -0.128094 13 1 0 -0.752516 -2.004140 0.759437 14 1 0 -0.746182 2.014452 -0.757926 15 16 0 -1.819203 0.004500 0.000344 16 1 0 -0.798268 -1.980318 -0.883709 17 1 0 -0.790412 1.990083 0.885089 18 8 0 -2.826170 1.082120 -0.231662 19 8 0 -2.782869 -1.102030 0.232450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7368905 0.6613325 0.5380485 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 339.7012802014 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000140 -0.000119 -0.000409 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.148327514073E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-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 0.016928822 -0.002431433 0.001085611 2 6 -0.017618007 -0.002371498 -0.001044915 3 6 0.018005914 0.002253577 -0.000899491 4 6 0.037255529 0.013221682 -0.000834855 5 6 -0.037237691 0.013161892 0.000831740 6 6 -0.017969697 0.002504611 0.000901243 7 6 -0.000983521 -0.011445134 0.007618975 8 6 0.001838953 -0.019173857 -0.006354912 9 1 0.003324855 -0.001133191 -0.000070610 10 1 0.003396911 0.004926243 -0.000034896 11 1 -0.003421952 0.004961897 0.000037724 12 1 -0.003377313 -0.001179937 0.000070783 13 1 -0.001784869 0.003056570 -0.006907715 14 1 0.001419317 0.002767825 0.006818639 15 16 0.001582510 -0.046527639 0.000756630 16 1 -0.002352837 0.006317733 0.008039360 17 1 0.002046291 0.006112614 -0.008077563 18 8 -0.006208740 0.017905133 0.009402559 19 8 0.005155523 0.007072914 -0.011338306 ------------------------------------------------------------------- Cartesian Forces: Max 0.046527639 RMS 0.012028869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048432530 RMS 0.008065158 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 11 10 ITU= 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89554. Iteration 1 RMS(Cart)= 0.07049324 RMS(Int)= 0.00566460 Iteration 2 RMS(Cart)= 0.00629340 RMS(Int)= 0.00027695 Iteration 3 RMS(Cart)= 0.00004823 RMS(Int)= 0.00027429 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71757 -0.00230 -0.04876 0.00000 -0.04909 2.66847 R2 2.58284 0.02367 0.04713 0.00000 0.04713 2.62998 R3 2.73979 0.01564 0.03716 0.00000 0.03702 2.77681 R4 2.58317 0.02342 0.04683 0.00000 0.04684 2.63001 R5 2.73877 0.01646 0.03805 0.00000 0.03791 2.77668 R6 2.64550 0.01952 0.00258 0.00000 0.00258 2.64808 R7 2.04986 0.00328 0.00527 0.00000 0.00527 2.05513 R8 2.54472 0.04843 0.08644 0.00000 0.08643 2.63115 R9 2.04805 0.00597 0.00875 0.00000 0.00875 2.05680 R10 2.64536 0.01957 0.00271 0.00000 0.00271 2.64806 R11 2.04796 0.00601 0.00883 0.00000 0.00883 2.05679 R12 2.04975 0.00334 0.00537 0.00000 0.00537 2.05512 R13 2.09102 0.00578 0.00183 0.00000 0.00183 2.09285 R14 3.44478 0.01332 0.06668 0.00000 0.06693 3.51171 R15 2.07784 0.00590 0.01347 0.00000 0.01347 2.09131 R16 2.09096 0.00554 0.00185 0.00000 0.00185 2.09281 R17 3.45189 0.00758 0.06060 0.00000 0.06084 3.51274 R18 2.07777 0.00580 0.01351 0.00000 0.01351 2.09127 R19 2.82138 -0.01488 -0.04154 0.00000 -0.04154 2.77984 R20 2.80733 -0.00640 -0.02891 0.00000 -0.02891 2.77842 A1 2.08749 0.00514 0.01250 0.00000 0.01256 2.10005 A2 1.98464 -0.00291 -0.00380 0.00000 -0.00391 1.98073 A3 2.21098 -0.00224 -0.00863 0.00000 -0.00857 2.20241 A4 2.08738 0.00500 0.01259 0.00000 0.01265 2.10003 A5 1.98297 -0.00197 -0.00231 0.00000 -0.00243 1.98054 A6 2.21276 -0.00304 -0.01022 0.00000 -0.01016 2.20261 A7 2.08393 0.00047 -0.00497 0.00000 -0.00499 2.07893 A8 2.12135 -0.00152 -0.01603 0.00000 -0.01602 2.10533 A9 2.07790 0.00105 0.02101 0.00000 0.02102 2.09892 A10 2.11173 -0.00543 -0.00748 0.00000 -0.00752 2.10421 A11 2.06743 0.00227 0.01771 0.00000 0.01773 2.08516 A12 2.10402 0.00316 -0.01022 0.00000 -0.01021 2.09382 A13 2.11184 -0.00552 -0.00758 0.00000 -0.00762 2.10422 A14 2.10403 0.00318 -0.01023 0.00000 -0.01021 2.09382 A15 2.06732 0.00234 0.01781 0.00000 0.01783 2.08515 A16 2.08397 0.00034 -0.00501 0.00000 -0.00503 2.07893 A17 2.12151 -0.00149 -0.01616 0.00000 -0.01615 2.10535 A18 2.07771 0.00115 0.02118 0.00000 0.02119 2.09890 A19 2.00308 -0.00703 -0.03981 0.00000 -0.03996 1.96312 A20 1.93529 0.00545 0.02777 0.00000 0.02825 1.96354 A21 2.06548 -0.00519 -0.09385 0.00000 -0.09392 1.97157 A22 1.87317 0.00099 0.01494 0.00000 0.01477 1.88794 A23 1.68165 0.00425 0.09469 0.00000 0.09488 1.77654 A24 1.88302 0.00173 0.00717 0.00000 0.00708 1.89010 A25 2.00312 -0.00708 -0.03980 0.00000 -0.03998 1.96315 A26 1.93456 0.00625 0.02835 0.00000 0.02882 1.96338 A27 2.06504 -0.00520 -0.09340 0.00000 -0.09344 1.97160 A28 1.87355 0.00048 0.01455 0.00000 0.01441 1.88796 A29 1.68150 0.00443 0.09490 0.00000 0.09509 1.77659 A30 1.88413 0.00113 0.00613 0.00000 0.00601 1.89013 A31 1.58724 -0.00684 -0.04994 0.00000 -0.05065 1.53658 A32 1.49981 0.00587 0.00289 0.00000 0.00173 1.50154 A33 1.53617 -0.00379 -0.02983 0.00000 -0.03098 1.50518 A34 1.69551 0.00793 0.04513 0.00000 0.04513 1.74063 A35 3.19532 0.01380 0.04802 0.00000 0.04686 3.24218 A36 3.23167 0.00414 0.01530 0.00000 0.01414 3.24582 A37 3.32742 0.00692 -0.15870 0.00000 -0.15946 3.16795 A38 3.32256 0.00810 -0.15437 0.00000 -0.15472 3.16785 D1 0.01070 0.00072 -0.00910 0.00000 -0.00908 0.00162 D2 3.14033 -0.00015 0.00000 0.00000 -0.00002 3.14030 D3 3.14004 -0.00010 0.00026 0.00000 0.00026 3.14030 D4 -0.01352 -0.00097 0.00935 0.00000 0.00932 -0.00421 D5 -0.00764 -0.00048 0.00646 0.00000 0.00646 -0.00118 D6 3.13705 -0.00045 0.00360 0.00000 0.00359 3.14063 D7 -3.13524 0.00045 -0.00422 0.00000 -0.00422 -3.13946 D8 0.00944 0.00048 -0.00709 0.00000 -0.00709 0.00235 D9 -2.11525 0.00035 -0.01873 0.00000 -0.01882 -2.13407 D10 0.01068 0.00075 -0.00742 0.00000 -0.00741 0.00326 D11 2.19943 0.00387 -0.04959 0.00000 -0.04952 2.14990 D12 1.01306 -0.00047 -0.00857 0.00000 -0.00866 1.00440 D13 3.13898 -0.00008 0.00274 0.00000 0.00276 -3.14145 D14 -0.95545 0.00304 -0.03943 0.00000 -0.03936 -0.99481 D15 -0.00754 -0.00050 0.00637 0.00000 0.00636 -0.00118 D16 3.13716 -0.00047 0.00350 0.00000 0.00348 3.14064 D17 -3.13545 0.00048 -0.00404 0.00000 -0.00402 -3.13947 D18 0.00925 0.00051 -0.00692 0.00000 -0.00690 0.00235 D19 -2.11590 0.00055 -0.01802 0.00000 -0.01807 -2.13397 D20 0.01000 0.00086 -0.00677 0.00000 -0.00669 0.00331 D21 2.19927 0.00386 -0.04948 0.00000 -0.04937 2.14990 D22 1.01271 -0.00033 -0.00812 0.00000 -0.00819 1.00451 D23 3.13860 -0.00002 0.00313 0.00000 0.00319 -3.14139 D24 -0.95531 0.00298 -0.03958 0.00000 -0.03949 -0.99481 D25 0.00155 0.00006 -0.00121 0.00000 -0.00121 0.00034 D26 -3.13908 0.00008 -0.00216 0.00000 -0.00216 -3.14124 D27 3.14012 0.00003 0.00160 0.00000 0.00160 -3.14147 D28 -0.00051 0.00004 0.00064 0.00000 0.00064 0.00013 D29 0.00155 0.00013 -0.00147 0.00000 -0.00147 0.00007 D30 -3.14095 0.00010 -0.00057 0.00000 -0.00058 -3.14152 D31 -3.14103 0.00011 -0.00050 0.00000 -0.00050 -3.14152 D32 -0.00033 0.00008 0.00040 0.00000 0.00040 0.00007 D33 0.00165 0.00004 -0.00130 0.00000 -0.00131 0.00035 D34 3.14023 0.00001 0.00150 0.00000 0.00149 -3.14147 D35 -3.13906 0.00007 -0.00218 0.00000 -0.00219 -3.14124 D36 -0.00048 0.00004 0.00061 0.00000 0.00061 0.00013 D37 -0.00409 -0.00021 0.00295 0.00000 0.00298 -0.00111 D38 -2.95141 0.00881 -0.16251 0.00000 -0.16234 -3.11375 D39 2.19619 -0.00475 -0.01815 0.00000 -0.01813 2.17806 D40 -0.75113 0.00427 -0.18361 0.00000 -0.18345 -0.93459 D41 -2.29186 0.00110 0.09925 0.00000 0.09911 -2.19275 D42 1.04400 0.01012 -0.06621 0.00000 -0.06621 0.97779 D43 -0.00323 -0.00034 0.00211 0.00000 0.00206 -0.00117 D44 -2.95306 0.00913 -0.16109 0.00000 -0.16076 -3.11382 D45 2.19689 -0.00477 -0.01887 0.00000 -0.01894 2.17795 D46 -0.75294 0.00470 -0.18207 0.00000 -0.18176 -0.93470 D47 -2.29074 0.00084 0.09820 0.00000 0.09797 -2.19277 D48 1.04262 0.01031 -0.06501 0.00000 -0.06485 0.97776 Item Value Threshold Converged? Maximum Force 0.048433 0.000450 NO RMS Force 0.008065 0.000300 NO Maximum Displacement 0.421377 0.001800 NO RMS Displacement 0.070295 0.001200 NO Predicted change in Energy=-3.774239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.852555 -4.448925 0.001493 2 6 0 -4.440476 -4.448747 -0.005446 3 6 0 -3.737980 -3.247314 -0.007788 4 6 0 -4.450670 -2.040785 -0.004616 5 6 0 -5.843004 -2.040982 0.001220 6 6 0 -6.555363 -3.247698 0.004111 7 6 0 -6.438024 -5.796678 0.001379 8 6 0 -3.854940 -5.796396 -0.005647 9 1 0 -2.650476 -3.241409 -0.012232 10 1 0 -3.907146 -1.097802 -0.006756 11 1 0 -6.386792 -1.098156 0.003577 12 1 0 -7.642863 -3.242062 0.008553 13 1 0 -7.112158 -5.965414 -0.860947 14 1 0 -3.180885 -5.965353 0.856670 15 16 0 -5.146728 -7.133046 -0.002330 16 1 0 -7.117336 -5.972375 0.857180 17 1 0 -3.175627 -5.971880 -0.861463 18 8 0 -4.024537 -8.083347 0.036951 19 8 0 -6.271878 -8.078662 -0.041865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412096 0.000000 3 C 2.432155 1.391742 0.000000 4 C 2.786477 2.407984 1.401302 0.000000 5 C 2.407962 2.786479 2.426199 1.392346 0.000000 6 C 1.391723 2.432152 2.817408 2.426200 1.401295 7 C 1.469426 2.409806 3.713432 4.249276 3.802539 8 C 2.409604 1.469357 2.551765 3.802566 4.249186 9 H 3.422220 2.159122 1.087529 2.163852 3.410783 10 H 3.874882 3.393122 2.156159 1.088412 2.153415 11 H 3.393091 3.874879 3.411042 2.153412 1.088407 12 H 2.159113 3.422217 3.904920 3.410767 2.163825 13 H 2.151777 3.189051 4.415997 4.818665 4.213699 14 H 3.188840 2.151721 2.906093 4.213834 4.818647 15 S 2.775376 2.775656 4.133221 5.139613 5.139449 16 H 2.157029 3.198617 4.426531 4.828168 4.220480 17 H 3.198442 2.156975 2.910028 4.220596 4.828155 18 O 4.068406 3.658567 4.844722 6.057711 6.310172 19 O 3.654136 4.065913 5.455614 6.306675 6.053047 6 7 8 9 10 6 C 0.000000 7 C 2.551681 0.000000 8 C 3.713252 2.583094 0.000000 9 H 3.904926 4.568928 2.824665 0.000000 10 H 3.411045 5.337120 4.698884 2.484815 0.000000 11 H 2.156141 4.698801 5.337023 4.307417 2.479667 12 H 1.087523 2.824491 4.568717 4.992430 4.307396 13 H 2.905913 1.107490 3.371880 5.295954 5.890280 14 H 4.415836 3.371784 1.107468 2.907953 4.996600 15 S 4.132823 1.858317 1.858860 4.623441 6.161231 16 H 2.909881 1.106675 3.379152 5.307249 5.900269 17 H 4.426399 3.379117 1.106654 2.907309 5.002228 18 O 5.457990 3.324912 2.293626 5.033371 6.986668 19 O 4.839493 2.288433 3.324401 6.042719 7.370591 11 12 13 14 15 11 H 0.000000 12 H 2.484768 0.000000 13 H 4.996374 2.907632 0.000000 14 H 5.890264 5.295740 4.290118 0.000000 15 S 6.160981 4.622831 2.442028 2.442525 0.000000 16 H 5.002034 2.907053 1.718149 3.936458 2.443197 17 H 5.900259 5.307074 3.936537 1.718153 2.443697 18 O 7.373889 6.044098 3.850358 2.422722 1.471029 19 O 6.981600 5.027409 2.417185 3.850673 1.470278 16 17 18 19 16 H 0.000000 17 H 4.300094 0.000000 18 O 3.833325 2.446648 0.000000 19 O 2.441214 3.833673 2.248727 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 0.805374 -0.705678 -0.006364 2 6 0 0.805691 0.706360 0.006339 3 6 0 2.007193 1.408721 0.011694 4 6 0 3.213652 0.695930 0.005760 5 6 0 3.213318 -0.696368 -0.005760 6 6 0 2.006532 -1.408590 -0.011705 7 6 0 -0.542437 -1.291010 -0.008803 8 6 0 -0.541900 1.292024 0.008766 9 1 0 2.013205 2.496197 0.020578 10 1 0 4.156689 1.239347 0.010232 11 1 0 4.156090 -1.240236 -0.010222 12 1 0 2.012061 -2.496063 -0.020585 13 1 0 -0.711345 -1.968641 0.850743 14 1 0 -0.710686 1.969610 -0.850812 15 16 0 -1.878678 0.000393 0.000015 16 1 0 -0.718097 -1.966806 -0.867391 17 1 0 -0.717421 1.967856 0.867327 18 8 0 -2.828862 1.122829 -0.034801 19 8 0 -2.824410 -1.124815 0.034842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7178441 0.6453490 0.5247887 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 337.9962322423 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 Lowest energy guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 -0.000002 -0.000049 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000211 0.000116 0.000361 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.118856811824E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 0.001524369 -0.000184540 0.000095372 2 6 -0.001594709 -0.000178374 -0.000095073 3 6 0.001943763 0.000027229 -0.000073460 4 6 0.003119943 0.001318378 -0.000010351 5 6 -0.003114719 0.001325812 0.000010556 6 6 -0.001937813 0.000056739 0.000073409 7 6 -0.000058487 -0.001294962 0.001243256 8 6 0.000116618 -0.002086653 -0.001226161 9 1 0.000209860 -0.000096513 -0.000005890 10 1 0.000319416 0.000491840 0.000001839 11 1 -0.000320068 0.000496544 -0.000001697 12 1 -0.000215663 -0.000100364 0.000005951 13 1 -0.000004235 0.000282890 -0.000550313 14 1 -0.000018020 0.000258367 0.000548805 15 16 0.000271367 -0.004575274 0.000015878 16 1 0.000009371 0.000797398 0.000629243 17 1 -0.000030324 0.000775460 -0.000629264 18 8 -0.000652070 0.001891359 0.001688647 19 8 0.000431401 0.000794665 -0.001720746 ------------------------------------------------------------------- Cartesian Forces: Max 0.004575274 RMS 0.001182856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004287254 RMS 0.000807299 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 9 11 10 12 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04910 0.01579 0.01621 0.01740 0.01974 Eigenvalues --- 0.02085 0.02129 0.02134 0.02187 0.02234 Eigenvalues --- 0.02240 0.03139 0.04695 0.05302 0.06517 Eigenvalues --- 0.07238 0.07810 0.08317 0.11691 0.12065 Eigenvalues --- 0.12139 0.14285 0.15230 0.16000 0.16000 Eigenvalues --- 0.16154 0.19247 0.22000 0.22847 0.24105 Eigenvalues --- 0.24665 0.29553 0.33569 0.33654 0.33804 Eigenvalues --- 0.34548 0.34680 0.35168 0.37217 0.37230 Eigenvalues --- 0.37230 0.37492 0.39803 0.41935 0.44198 Eigenvalues --- 0.46850 0.47487 0.47665 0.56153 0.91961 Eigenvalues --- 1.10405 RFO step: Lambda=-4.93705155D-02 EMin=-4.91011532D-02 I= 1 Eig= -4.91D-02 Dot1= -2.19D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.19D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.24D-04. Quartic linear search produced a step of -0.03140. Iteration 1 RMS(Cart)= 0.08163465 RMS(Int)= 0.01057101 Iteration 2 RMS(Cart)= 0.01223052 RMS(Int)= 0.00412194 Iteration 3 RMS(Cart)= 0.00024237 RMS(Int)= 0.00411844 Iteration 4 RMS(Cart)= 0.00000220 RMS(Int)= 0.00411844 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00411844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66847 -0.00031 -0.00017 0.01336 0.01922 2.68769 R2 2.62998 0.00219 0.00017 -0.00356 -0.00336 2.62661 R3 2.77681 0.00138 0.00014 0.00882 0.01128 2.78809 R4 2.63001 0.00217 0.00017 -0.00365 -0.00345 2.62656 R5 2.77668 0.00147 0.00014 0.00885 0.01132 2.78800 R6 2.64808 0.00199 0.00001 0.00432 0.00430 2.65238 R7 2.05513 0.00021 0.00002 -0.00975 -0.00973 2.04540 R8 2.63115 0.00429 0.00032 -0.00634 -0.00607 2.62508 R9 2.05680 0.00059 0.00003 -0.00055 -0.00052 2.05628 R10 2.64806 0.00200 0.00001 0.00434 0.00432 2.65239 R11 2.05679 0.00059 0.00003 -0.00054 -0.00050 2.05629 R12 2.05512 0.00022 0.00002 -0.00973 -0.00971 2.04541 R13 2.09285 0.00039 0.00001 -0.00026 -0.00025 2.09260 R14 3.51171 0.00106 0.00024 -0.03837 -0.04231 3.46940 R15 2.09131 0.00035 0.00005 -0.00945 -0.00940 2.08191 R16 2.09281 0.00038 0.00001 -0.00024 -0.00023 2.09258 R17 3.51274 0.00047 0.00021 -0.03873 -0.04270 3.47004 R18 2.09127 0.00035 0.00005 -0.00946 -0.00941 2.08186 R19 2.77984 -0.00167 -0.00015 -0.01562 -0.01577 2.76407 R20 2.77842 -0.00079 -0.00011 -0.01303 -0.01314 2.76529 A1 2.10005 0.00052 0.00004 0.00288 0.00197 2.10202 A2 1.98073 -0.00040 -0.00001 -0.01612 -0.01357 1.96715 A3 2.20241 -0.00012 -0.00003 0.01318 0.01136 2.21376 A4 2.10003 0.00050 0.00004 0.00286 0.00195 2.10198 A5 1.98054 -0.00030 0.00000 -0.01591 -0.01336 1.96718 A6 2.20261 -0.00020 -0.00004 0.01300 0.01117 2.21377 A7 2.07893 -0.00003 -0.00002 -0.00828 -0.00781 2.07113 A8 2.10533 -0.00008 -0.00006 0.01297 0.01267 2.11800 A9 2.09892 0.00012 0.00008 -0.00470 -0.00486 2.09406 A10 2.10421 -0.00046 -0.00003 0.00543 0.00583 2.11004 A11 2.08516 0.00020 0.00006 -0.00576 -0.00590 2.07926 A12 2.09382 0.00026 -0.00004 0.00032 0.00008 2.09389 A13 2.10422 -0.00047 -0.00003 0.00540 0.00579 2.11001 A14 2.09382 0.00027 -0.00004 0.00032 0.00007 2.09389 A15 2.08515 0.00021 0.00006 -0.00571 -0.00586 2.07929 A16 2.07893 -0.00005 -0.00002 -0.00830 -0.00783 2.07110 A17 2.10535 -0.00008 -0.00006 0.01296 0.01265 2.11801 A18 2.09890 0.00013 0.00008 -0.00465 -0.00482 2.09407 A19 1.96312 -0.00085 -0.00014 -0.04023 -0.03751 1.92561 A20 1.96354 0.00071 0.00009 0.01745 0.00953 1.97307 A21 1.97157 -0.00049 -0.00034 0.02421 0.02506 1.99663 A22 1.88794 0.00004 0.00006 -0.01176 -0.00966 1.87828 A23 1.77654 0.00043 0.00034 -0.00042 -0.00063 1.77591 A24 1.89010 0.00016 0.00003 0.00883 0.01103 1.90114 A25 1.96315 -0.00086 -0.00014 -0.04025 -0.03759 1.92555 A26 1.96338 0.00080 0.00009 0.01743 0.00951 1.97289 A27 1.97160 -0.00049 -0.00034 0.02462 0.02556 1.99716 A28 1.88796 -0.00001 0.00006 -0.01169 -0.00950 1.87847 A29 1.77659 0.00045 0.00034 -0.00046 -0.00067 1.77592 A30 1.89013 0.00011 0.00003 0.00841 0.01050 1.90063 A31 1.53658 -0.00080 -0.00016 -0.00295 0.00753 1.54411 A32 1.50154 0.00045 0.00005 -0.00063 0.01768 1.51922 A33 1.50518 -0.00052 -0.00007 -0.00871 0.00964 1.51483 A34 1.74063 0.00095 0.00017 0.02445 0.02476 1.76540 A35 3.24218 0.00139 0.00021 0.02381 0.04244 3.28462 A36 3.24582 0.00043 0.00009 0.01574 0.03441 3.28023 A37 3.16795 0.00126 -0.00056 0.21093 0.20612 3.37407 A38 3.16785 0.00128 -0.00055 0.20961 0.20598 3.37383 D1 0.00162 0.00010 -0.00003 0.01503 0.01486 0.01647 D2 3.14030 -0.00001 0.00000 -0.00481 -0.00462 3.13568 D3 3.14030 -0.00001 0.00000 -0.00481 -0.00454 3.13576 D4 -0.00421 -0.00011 0.00004 -0.02464 -0.02401 -0.02822 D5 -0.00118 -0.00007 0.00002 -0.01062 -0.01043 -0.01161 D6 3.14063 -0.00006 0.00001 -0.00812 -0.00798 3.13265 D7 -3.13946 0.00005 -0.00002 0.01198 0.01197 -3.12749 D8 0.00235 0.00006 -0.00003 0.01448 0.01442 0.01677 D9 -2.13407 0.00015 -0.00007 0.05198 0.05214 -2.08193 D10 0.00326 0.00009 -0.00003 0.01928 0.01892 0.02218 D11 2.14990 0.00047 -0.00018 0.06316 0.06188 2.21178 D12 1.00440 0.00004 -0.00003 0.03073 0.03123 1.03563 D13 -3.14145 -0.00002 0.00001 -0.00196 -0.00199 3.13974 D14 -0.99481 0.00036 -0.00015 0.04192 0.04096 -0.95385 D15 -0.00118 -0.00007 0.00002 -0.01062 -0.01046 -0.01164 D16 3.14064 -0.00006 0.00001 -0.00812 -0.00801 3.13262 D17 -3.13947 0.00005 -0.00002 0.01198 0.01204 -3.12743 D18 0.00235 0.00006 -0.00003 0.01448 0.01448 0.01683 D19 -2.13397 0.00015 -0.00006 0.05199 0.05228 -2.08169 D20 0.00331 0.00009 -0.00003 0.01936 0.01921 0.02252 D21 2.14990 0.00047 -0.00018 0.06297 0.06182 2.21172 D22 1.00451 0.00004 -0.00003 0.03074 0.03128 1.03579 D23 -3.14139 -0.00002 0.00001 -0.00188 -0.00180 3.13999 D24 -0.99481 0.00036 -0.00015 0.04172 0.04082 -0.95399 D25 0.00034 0.00001 0.00000 0.00216 0.00216 0.00250 D26 -3.14124 0.00001 -0.00001 0.00288 0.00284 -3.13841 D27 -3.14147 0.00000 0.00001 -0.00033 -0.00025 3.14147 D28 0.00013 0.00000 0.00000 0.00039 0.00043 0.00056 D29 0.00007 0.00002 -0.00001 0.00211 0.00207 0.00214 D30 -3.14152 0.00001 0.00000 0.00139 0.00137 -3.14015 D31 -3.14152 0.00001 0.00000 0.00139 0.00138 -3.14014 D32 0.00007 0.00001 0.00000 0.00067 0.00068 0.00075 D33 0.00035 0.00001 0.00000 0.00215 0.00213 0.00248 D34 -3.14147 0.00000 0.00001 -0.00033 -0.00028 3.14144 D35 -3.14124 0.00001 -0.00001 0.00287 0.00282 -3.13842 D36 0.00013 0.00000 0.00000 0.00038 0.00041 0.00054 D37 -0.00111 -0.00003 0.00001 -0.00667 -0.00653 -0.00764 D38 -3.11375 0.00139 -0.00060 0.22473 0.22169 -2.89206 D39 2.17806 -0.00061 -0.00007 -0.05489 -0.05483 2.12322 D40 -0.93459 0.00081 -0.00068 0.17651 0.17339 -0.76120 D41 -2.19275 -0.00002 0.00037 -0.05676 -0.05502 -2.24777 D42 0.97779 0.00140 -0.00024 0.17464 0.17320 1.15099 D43 -0.00117 -0.00003 0.00001 -0.00678 -0.00690 -0.00807 D44 -3.11382 0.00139 -0.00060 0.22522 0.22264 -2.89118 D45 2.17795 -0.00059 -0.00007 -0.05498 -0.05520 2.12275 D46 -0.93470 0.00083 -0.00068 0.17702 0.17433 -0.76037 D47 -2.19277 -0.00003 0.00037 -0.05706 -0.05560 -2.24837 D48 0.97776 0.00139 -0.00024 0.17493 0.17394 1.15170 Item Value Threshold Converged? Maximum Force 0.004287 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.576866 0.001800 NO RMS Displacement 0.085975 0.001200 NO Predicted change in Energy=-1.043395D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.857443 -4.447109 0.027173 2 6 0 -4.436379 -4.447352 -0.031253 3 6 0 -3.732284 -3.249120 -0.050087 4 6 0 -4.452334 -2.044580 -0.024663 5 6 0 -5.840703 -2.044329 0.021456 6 6 0 -6.561169 -3.248634 0.046461 7 6 0 -6.427585 -5.807885 0.031181 8 6 0 -3.866703 -5.808270 -0.035672 9 1 0 -2.650640 -3.232020 -0.086113 10 1 0 -3.908850 -1.102050 -0.042187 11 1 0 -6.383833 -1.101599 0.039319 12 1 0 -7.642810 -3.231195 0.082518 13 1 0 -7.081469 -5.953633 -0.850541 14 1 0 -3.213084 -5.954523 0.846150 15 16 0 -5.147598 -7.123601 -0.002720 16 1 0 -7.123227 -6.007396 0.861857 17 1 0 -3.171113 -6.008320 -0.866225 18 8 0 -4.069797 -8.050320 0.342215 19 8 0 -6.222416 -8.055097 -0.346824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422264 0.000000 3 C 2.440788 1.389915 0.000000 4 C 2.783732 2.402834 1.403580 0.000000 5 C 2.402845 2.783778 2.429418 1.389135 0.000000 6 C 1.389944 2.440839 2.830532 2.429401 1.403584 7 C 1.475395 2.412437 3.717328 4.250553 3.809052 8 C 2.412416 1.475346 2.562718 3.808996 4.250551 9 H 3.431160 2.160765 1.082379 2.158678 3.405684 10 H 3.871853 3.386658 2.154332 1.088138 2.150348 11 H 3.386691 3.871902 3.413291 2.150348 1.088141 12 H 2.160797 3.431207 3.912815 3.405684 2.158696 13 H 2.130314 3.152240 4.378602 4.782795 4.193153 14 H 3.152088 2.130224 2.896897 4.193055 4.782690 15 S 2.769184 2.769288 4.125162 5.126435 5.126400 16 H 2.175638 3.232729 4.465223 4.860401 4.249357 17 H 3.232941 2.175936 2.931583 4.249822 4.860855 18 O 4.034608 3.640775 4.829010 6.029084 6.269842 19 O 3.645635 4.037986 5.420906 6.274017 6.034125 6 7 8 9 10 6 C 0.000000 7 C 2.562780 0.000000 8 C 3.717341 2.561755 0.000000 9 H 3.912811 4.573199 2.849283 0.000000 10 H 3.413280 5.338004 4.706412 2.474226 0.000000 11 H 2.154358 4.706497 5.338007 4.300135 2.476325 12 H 1.082382 2.849340 4.573212 4.995017 4.300148 13 H 2.896954 1.107358 3.319618 5.255832 5.852931 14 H 4.378472 3.319443 1.107347 2.932146 4.981940 15 S 4.125042 1.835926 1.836266 4.624517 6.147774 16 H 2.931134 1.101701 3.383808 5.348401 5.933964 17 H 4.465573 3.383804 1.101673 2.930410 5.029391 18 O 5.417619 3.268704 2.282725 5.041179 6.960755 19 O 4.834409 2.288000 3.270234 6.007297 7.334183 11 12 13 14 15 11 H 0.000000 12 H 2.474282 0.000000 13 H 4.982046 2.932127 0.000000 14 H 5.852820 5.255676 4.224118 0.000000 15 S 6.147728 4.624302 2.414018 2.414471 0.000000 16 H 5.028928 2.929953 1.713751 3.910533 2.428274 17 H 5.934433 5.348702 3.910771 1.713734 2.428166 18 O 7.330159 6.004817 3.858618 2.319541 1.462684 19 O 6.966082 5.046967 2.325479 3.858974 1.463327 16 17 18 19 16 H 0.000000 17 H 4.313407 0.000000 18 O 3.710391 2.537267 0.000000 19 O 2.542725 3.710731 2.260214 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 0.802754 -0.709249 -0.054006 2 6 0 0.802679 0.708900 0.054104 3 6 0 2.000997 1.411746 0.097781 4 6 0 3.205451 0.692867 0.047401 5 6 0 3.205535 -0.693039 -0.047264 6 6 0 2.001144 -1.412029 -0.097682 7 6 0 -0.558093 -1.278722 -0.078210 8 6 0 -0.558167 1.278254 0.078200 9 1 0 2.018226 2.491465 0.171632 10 1 0 4.148045 1.235280 0.084103 11 1 0 4.148200 -1.235336 -0.083946 12 1 0 2.018453 -2.491748 -0.171558 13 1 0 -0.704090 -1.963035 0.780069 14 1 0 -0.704171 1.962345 -0.780241 15 16 0 -1.873654 -0.000530 0.000211 16 1 0 -0.757535 -1.944848 -0.932752 17 1 0 -0.758286 1.944386 0.932544 18 8 0 -2.800172 1.088803 -0.306974 19 8 0 -2.805350 -1.086604 0.306329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7164007 0.6476958 0.5301775 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 338.4828080807 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000572 0.000035 0.000119 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.213618024264E-02 A.U. after 18 cycles NFock= 17 Conv=0.71D-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 0.007349121 -0.002832285 0.000771471 2 6 -0.007315521 -0.002839028 -0.000792197 3 6 -0.002153151 -0.001400762 -0.000550513 4 6 0.004122865 0.001889091 -0.000137984 5 6 -0.004124040 0.001884498 0.000139714 6 6 0.002154745 -0.001444672 0.000547913 7 6 -0.002523425 0.004399534 0.010902841 8 6 0.002370531 0.005065538 -0.011137225 9 1 0.002586610 -0.000867695 -0.000123726 10 1 0.000404182 0.000930584 0.000023482 11 1 -0.000404166 0.000924986 -0.000023074 12 1 -0.002581096 -0.000863212 0.000123551 13 1 -0.002200734 -0.001188898 -0.002184785 14 1 0.002193271 -0.001195298 0.002190070 15 16 -0.000012016 -0.001399728 0.000043395 16 1 -0.001482937 0.002938883 0.002292894 17 1 0.001501602 0.002982145 -0.002276599 18 8 -0.000537220 -0.004034132 0.015313598 19 8 0.000651381 -0.002949547 -0.015122827 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313598 RMS 0.004275828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011675595 RMS 0.003544446 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05176 0.01131 0.01625 0.01699 0.01978 Eigenvalues --- 0.02085 0.02129 0.02134 0.02189 0.02230 Eigenvalues --- 0.02239 0.03141 0.04685 0.05277 0.06443 Eigenvalues --- 0.07754 0.07860 0.10104 0.11694 0.12131 Eigenvalues --- 0.12236 0.14093 0.14810 0.16000 0.16000 Eigenvalues --- 0.16175 0.18446 0.22000 0.22852 0.24089 Eigenvalues --- 0.24654 0.28230 0.33654 0.33711 0.33804 Eigenvalues --- 0.34424 0.35134 0.35354 0.37227 0.37230 Eigenvalues --- 0.37233 0.38333 0.39804 0.41974 0.45429 Eigenvalues --- 0.46960 0.47481 0.47669 0.57917 0.89014 Eigenvalues --- 1.10441 RFO step: Lambda=-6.80223011D-02 EMin=-5.17631678D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10149103 RMS(Int)= 0.03760924 Iteration 2 RMS(Cart)= 0.05634948 RMS(Int)= 0.01294414 Iteration 3 RMS(Cart)= 0.00506024 RMS(Int)= 0.01215254 Iteration 4 RMS(Cart)= 0.00014621 RMS(Int)= 0.01215226 Iteration 5 RMS(Cart)= 0.00000620 RMS(Int)= 0.01215226 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.01215226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68769 -0.00487 0.00000 -0.06809 -0.05467 2.63302 R2 2.62661 0.00073 0.00000 0.00456 0.00458 2.63120 R3 2.78809 -0.00146 0.00000 0.00012 0.00642 2.79451 R4 2.62656 0.00077 0.00000 0.00499 0.00502 2.63157 R5 2.78800 -0.00151 0.00000 0.00009 0.00631 2.79431 R6 2.65238 0.00235 0.00000 -0.01221 -0.01225 2.64014 R7 2.04540 0.00258 0.00000 0.03354 0.03354 2.07894 R8 2.62508 0.00440 0.00000 0.02888 0.02882 2.65391 R9 2.05628 0.00101 0.00000 0.00617 0.00617 2.06245 R10 2.65239 0.00235 0.00000 -0.01233 -0.01236 2.64003 R11 2.05629 0.00100 0.00000 0.00609 0.00609 2.06238 R12 2.04541 0.00257 0.00000 0.03347 0.03347 2.07888 R13 2.09260 0.00320 0.00000 0.03169 0.03169 2.12429 R14 3.46940 0.00605 0.00000 0.06112 0.05118 3.52057 R15 2.08191 0.00213 0.00000 0.01750 0.01750 2.09942 R16 2.09258 0.00320 0.00000 0.03217 0.03217 2.12476 R17 3.47004 0.00646 0.00000 0.06094 0.05096 3.52100 R18 2.08186 0.00212 0.00000 0.01775 0.01775 2.09961 R19 2.76407 0.00577 0.00000 0.02609 0.02609 2.79016 R20 2.76529 0.00496 0.00000 0.01389 0.01389 2.77918 A1 2.10202 0.00050 0.00000 -0.00250 -0.00457 2.09745 A2 1.96715 0.00258 0.00000 0.05086 0.05667 2.02382 A3 2.21376 -0.00310 0.00000 -0.04905 -0.05319 2.16057 A4 2.10198 0.00051 0.00000 -0.00256 -0.00462 2.09736 A5 1.96718 0.00251 0.00000 0.04985 0.05569 2.02287 A6 2.21377 -0.00304 0.00000 -0.04797 -0.05212 2.16165 A7 2.07113 0.00139 0.00000 0.02227 0.02331 2.09444 A8 2.11800 -0.00162 0.00000 -0.04267 -0.04320 2.07480 A9 2.09406 0.00024 0.00000 0.02040 0.01988 2.11393 A10 2.11004 -0.00190 0.00000 -0.01998 -0.01902 2.09101 A11 2.07926 0.00107 0.00000 0.02348 0.02300 2.10226 A12 2.09389 0.00083 0.00000 -0.00350 -0.00398 2.08991 A13 2.11001 -0.00189 0.00000 -0.01985 -0.01889 2.09112 A14 2.09389 0.00083 0.00000 -0.00346 -0.00394 2.08995 A15 2.07929 0.00106 0.00000 0.02331 0.02283 2.10212 A16 2.07110 0.00140 0.00000 0.02235 0.02340 2.09450 A17 2.11801 -0.00162 0.00000 -0.04256 -0.04309 2.07492 A18 2.09407 0.00023 0.00000 0.02021 0.01968 2.11376 A19 1.92561 -0.00201 0.00000 -0.05983 -0.05076 1.87485 A20 1.97307 -0.00221 0.00000 -0.07278 -0.09110 1.88197 A21 1.99663 0.00121 0.00000 0.03917 0.03942 2.03605 A22 1.87828 0.00126 0.00000 0.01026 0.00720 1.88548 A23 1.77591 -0.00004 0.00000 0.04891 0.04674 1.82264 A24 1.90114 0.00204 0.00000 0.04542 0.05447 1.95560 A25 1.92555 -0.00197 0.00000 -0.06077 -0.05112 1.87443 A26 1.97289 -0.00227 0.00000 -0.07214 -0.09045 1.88244 A27 1.99716 0.00119 0.00000 0.03795 0.03773 2.03489 A28 1.87847 0.00125 0.00000 0.01119 0.00745 1.88592 A29 1.77592 -0.00005 0.00000 0.04814 0.04590 1.82183 A30 1.90063 0.00212 0.00000 0.04678 0.05642 1.95706 A31 1.54411 -0.00065 0.00000 0.04319 0.06753 1.61164 A32 1.51922 0.00456 0.00000 0.07296 0.12067 1.63989 A33 1.51483 0.00560 0.00000 0.11767 0.16293 1.67776 A34 1.76540 -0.00380 0.00000 -0.05661 -0.04860 1.71680 A35 3.28462 0.00077 0.00000 0.01635 0.07207 3.35669 A36 3.28023 0.00181 0.00000 0.06106 0.11433 3.39456 A37 3.37407 0.01104 0.00000 0.34547 0.34510 3.71917 A38 3.37383 0.01096 0.00000 0.33821 0.32837 3.70219 D1 0.01647 0.00075 0.00000 0.02272 0.02034 0.03682 D2 3.13568 -0.00024 0.00000 -0.00848 -0.01009 3.12559 D3 3.13576 -0.00025 0.00000 -0.00888 -0.01101 3.12475 D4 -0.02822 -0.00123 0.00000 -0.04008 -0.04144 -0.06966 D5 -0.01161 -0.00053 0.00000 -0.01617 -0.01481 -0.02642 D6 3.13265 -0.00047 0.00000 -0.01324 -0.01209 3.12055 D7 -3.12749 0.00053 0.00000 0.01876 0.01754 -3.10995 D8 0.01677 0.00059 0.00000 0.02169 0.02025 0.03702 D9 -2.08193 0.00226 0.00000 0.10991 0.10604 -1.97590 D10 0.02218 0.00094 0.00000 0.03083 0.03018 0.05237 D11 2.21178 0.00290 0.00000 0.06431 0.05822 2.27000 D12 1.03563 0.00125 0.00000 0.07672 0.07425 1.10987 D13 3.13974 -0.00007 0.00000 -0.00236 -0.00161 3.13814 D14 -0.95385 0.00189 0.00000 0.03112 0.02643 -0.92741 D15 -0.01164 -0.00052 0.00000 -0.01600 -0.01449 -0.02613 D16 3.13262 -0.00047 0.00000 -0.01311 -0.01181 3.12081 D17 -3.12743 0.00053 0.00000 0.01850 0.01693 -3.11050 D18 0.01683 0.00059 0.00000 0.02139 0.01961 0.03644 D19 -2.08169 0.00225 0.00000 0.10804 0.10343 -1.97826 D20 0.02252 0.00090 0.00000 0.02994 0.02803 0.05054 D21 2.21172 0.00289 0.00000 0.06479 0.05796 2.26967 D22 1.03579 0.00125 0.00000 0.07526 0.07255 1.10834 D23 3.13999 -0.00010 0.00000 -0.00284 -0.00285 3.13715 D24 -0.95399 0.00189 0.00000 0.03201 0.02709 -0.92691 D25 0.00250 0.00008 0.00000 0.00303 0.00270 0.00520 D26 -3.13841 0.00010 0.00000 0.00383 0.00347 -3.13493 D27 3.14147 0.00002 0.00000 0.00008 -0.00015 3.14132 D28 0.00056 0.00004 0.00000 0.00087 0.00063 0.00119 D29 0.00214 0.00013 0.00000 0.00335 0.00295 0.00509 D30 -3.14015 0.00011 0.00000 0.00266 0.00239 -3.13777 D31 -3.14014 0.00011 0.00000 0.00256 0.00219 -3.13795 D32 0.00075 0.00009 0.00000 0.00187 0.00163 0.00238 D33 0.00248 0.00008 0.00000 0.00320 0.00301 0.00549 D34 3.14144 0.00002 0.00000 0.00022 0.00014 3.14158 D35 -3.13842 0.00010 0.00000 0.00390 0.00359 -3.13483 D36 0.00054 0.00004 0.00000 0.00092 0.00072 0.00126 D37 -0.00764 -0.00032 0.00000 -0.01080 -0.01058 -0.01822 D38 -2.89206 0.01168 0.00000 0.35970 0.33625 -2.55582 D39 2.12322 -0.00339 0.00000 -0.12581 -0.12014 2.00308 D40 -0.76120 0.00861 0.00000 0.24469 0.22669 -0.53451 D41 -2.24777 -0.00190 0.00000 -0.04370 -0.03407 -2.28185 D42 1.15099 0.01010 0.00000 0.32679 0.31275 1.46374 D43 -0.00807 -0.00028 0.00000 -0.00967 -0.00782 -0.01589 D44 -2.89118 0.01159 0.00000 0.35775 0.33142 -2.55977 D45 2.12275 -0.00335 0.00000 -0.12480 -0.11735 2.00539 D46 -0.76037 0.00851 0.00000 0.24262 0.22189 -0.53848 D47 -2.24837 -0.00183 0.00000 -0.04254 -0.03110 -2.27947 D48 1.15170 0.01003 0.00000 0.32488 0.30814 1.45984 Item Value Threshold Converged? Maximum Force 0.011676 0.000450 NO RMS Force 0.003544 0.000300 NO Maximum Displacement 0.826463 0.001800 NO RMS Displacement 0.147173 0.001200 NO Predicted change in Energy=-5.382260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.838060 -4.470818 0.065607 2 6 0 -4.451253 -4.468809 -0.069067 3 6 0 -3.754294 -3.264068 -0.114838 4 6 0 -4.448267 -2.052886 -0.057144 5 6 0 -5.848303 -2.055094 0.053310 6 6 0 -6.538547 -3.268341 0.111013 7 6 0 -6.484860 -5.800562 0.081729 8 6 0 -3.801976 -5.797219 -0.085748 9 1 0 -2.657847 -3.287549 -0.201659 10 1 0 -3.909901 -1.104418 -0.098692 11 1 0 -6.389690 -1.108381 0.094687 12 1 0 -7.634905 -3.294974 0.197589 13 1 0 -7.105262 -5.884387 -0.851939 14 1 0 -3.179461 -5.878875 0.847003 15 16 0 -5.141886 -7.089136 -0.000704 16 1 0 -7.200756 -5.996621 0.908344 17 1 0 -3.086073 -5.990514 -0.913149 18 8 0 -4.363923 -8.071976 0.779561 19 8 0 -5.954174 -8.032405 -0.783857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393332 0.000000 3 C 2.414723 1.392569 0.000000 4 C 2.791593 2.415954 1.397100 0.000000 5 C 2.415777 2.791548 2.423791 1.404388 0.000000 6 C 1.392370 2.414611 2.793401 2.423815 1.397045 7 C 1.478793 2.435541 3.732082 4.267560 3.799282 8 C 2.434726 1.478687 2.533767 3.799808 4.267352 9 H 3.403721 2.151572 1.100130 2.179652 3.429718 10 H 3.882969 3.407795 2.165309 1.091401 2.164323 11 H 3.407511 3.882889 3.411187 2.164316 1.091365 12 H 2.151437 3.403621 3.893290 3.429626 2.179464 13 H 2.108523 3.108137 4.317219 4.729876 4.130727 14 H 3.108271 2.108299 2.844783 4.131046 4.730112 15 S 2.710100 2.710675 4.070575 5.084103 5.083652 16 H 2.212514 3.293829 4.515733 4.905243 4.253921 17 H 3.292548 2.211737 2.918446 4.253614 4.904231 18 O 3.956153 3.702784 4.928243 6.077552 6.239687 19 O 3.663327 3.933054 5.293779 6.208906 6.036580 6 7 8 9 10 6 C 0.000000 7 C 2.532959 0.000000 8 C 3.731322 2.688109 0.000000 9 H 3.893323 4.587110 2.760600 0.000000 10 H 3.411205 5.358800 4.694060 2.518790 0.000000 11 H 2.165145 4.693165 5.358547 4.331656 2.487321 12 H 1.100094 2.759348 4.586160 4.993052 4.331510 13 H 2.844669 1.124127 3.392101 5.190948 5.798778 14 H 4.317409 3.393735 1.124373 2.843720 4.921720 15 S 4.069596 1.863007 1.863234 4.545646 6.110993 16 H 2.918522 1.110963 3.546786 5.404554 5.981430 17 H 4.514278 3.546493 1.111068 2.827652 5.021550 18 O 5.315153 3.185069 2.497811 5.173416 7.037353 19 O 4.882477 2.451935 3.180466 5.806753 7.255722 11 12 13 14 15 11 H 0.000000 12 H 2.518400 0.000000 13 H 4.921218 2.843782 0.000000 14 H 5.799066 5.191268 4.277657 0.000000 15 S 6.110282 4.544241 2.455782 2.456511 0.000000 16 H 5.021430 2.827111 1.766441 4.023486 2.501780 17 H 5.980371 5.402920 4.021056 1.766160 2.503176 18 O 7.284535 5.818743 3.868110 2.493429 1.476488 19 O 6.993113 5.121654 2.437954 3.872521 1.470678 16 17 18 19 16 H 0.000000 17 H 4.499832 0.000000 18 O 3.517287 2.971641 0.000000 19 O 2.926077 3.523072 2.230412 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 0.777263 -0.687143 -0.100599 2 6 0 0.780243 0.691719 0.099667 3 6 0 1.985455 1.385006 0.177542 4 6 0 3.196158 0.693825 0.086122 5 6 0 3.192988 -0.699398 -0.090579 6 6 0 1.979266 -1.385406 -0.180047 7 6 0 -0.552900 -1.331657 -0.146387 8 6 0 -0.547746 1.340268 0.148088 9 1 0 1.962727 2.476118 0.316262 10 1 0 4.144995 1.229051 0.152448 11 1 0 4.139331 -1.238779 -0.158272 12 1 0 1.951880 -2.476412 -0.318481 13 1 0 -0.636456 -1.995575 0.756881 14 1 0 -0.629668 2.006351 -0.754042 15 16 0 -1.840567 0.006667 0.000569 16 1 0 -0.749994 -2.007443 -1.005868 17 1 0 -0.740004 2.016255 1.008640 18 8 0 -2.823468 0.821333 -0.741214 19 8 0 -2.783795 -0.841272 0.745026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6805056 0.6418926 0.5432254 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 337.6935771816 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 0.020597 -0.000507 -0.000301 Ang= 2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340765611289E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9990 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 -0.013593308 -0.005112030 0.002869021 2 6 0.013082723 -0.004922762 -0.002872157 3 6 0.011146602 0.005106689 -0.002262037 4 6 -0.003280776 0.000640308 0.000186802 5 6 0.003324062 0.000712619 -0.000196668 6 6 -0.011138993 0.005385405 0.002288361 7 6 0.011684481 -0.014617284 0.009447059 8 6 -0.010701184 -0.018736597 -0.006985118 9 1 -0.005142660 0.002414900 0.000307336 10 1 -0.000261424 -0.001698701 0.000089447 11 1 0.000263772 -0.001654803 -0.000089343 12 1 0.005085720 0.002393553 -0.000310495 13 1 0.001139361 -0.005803592 0.005593065 14 1 -0.001224324 -0.005651303 -0.005704856 15 16 -0.001569695 -0.022031325 0.001580011 16 1 0.005208625 0.003671186 -0.003945926 17 1 -0.005353765 0.003624821 0.003780028 18 8 -0.002996442 0.031349472 0.022294406 19 8 0.004327223 0.024929445 -0.026068935 ------------------------------------------------------------------- Cartesian Forces: Max 0.031349472 RMS 0.009666767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029226850 RMS 0.007415728 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -3.62D-02 DEPred=-5.38D-02 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 9.78D-01 DXNew= 2.0334D+00 2.9347D+00 Trust test= 6.73D-01 RLast= 9.78D-01 DXMaxT set to 2.03D+00 ITU= 1 0 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.01615 0.01714 0.01943 0.02084 Eigenvalues --- 0.02129 0.02132 0.02183 0.02223 0.02241 Eigenvalues --- 0.03181 0.04630 0.04723 0.05683 0.06764 Eigenvalues --- 0.08066 0.08160 0.11016 0.11532 0.11728 Eigenvalues --- 0.13420 0.14458 0.16000 0.16000 0.16123 Eigenvalues --- 0.17327 0.22000 0.22355 0.22871 0.24144 Eigenvalues --- 0.24644 0.32957 0.33654 0.33804 0.34060 Eigenvalues --- 0.34499 0.35335 0.37214 0.37230 0.37231 Eigenvalues --- 0.38205 0.39710 0.41859 0.45344 0.45853 Eigenvalues --- 0.47078 0.47663 0.57080 0.89724 1.11127 Eigenvalues --- 31.18702 RFO step: Lambda=-1.15806569D-03 EMin= 2.28860265D-03 Quartic linear search produced a step of 0.85179. Iteration 1 RMS(Cart)= 0.09509735 RMS(Int)= 0.02214739 Iteration 2 RMS(Cart)= 0.02171059 RMS(Int)= 0.01728357 Iteration 3 RMS(Cart)= 0.00163387 RMS(Int)= 0.01725748 Iteration 4 RMS(Cart)= 0.00011187 RMS(Int)= 0.01725738 Iteration 5 RMS(Cart)= 0.00000758 RMS(Int)= 0.01725738 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.01725738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63302 0.01517 -0.04657 0.00378 -0.02999 2.60302 R2 2.63120 0.00762 0.00391 -0.00337 0.00053 2.63173 R3 2.79451 0.00021 0.00547 -0.00651 0.00606 2.80057 R4 2.63157 0.00735 0.00427 -0.00339 0.00087 2.63244 R5 2.79431 0.00073 0.00538 -0.00648 0.00587 2.80019 R6 2.64014 0.00044 -0.01043 0.00765 -0.00278 2.63736 R7 2.07894 -0.00520 0.02857 -0.00282 0.02576 2.10470 R8 2.65391 -0.00088 0.02455 -0.00266 0.02191 2.67582 R9 2.06245 -0.00161 0.00525 0.00017 0.00542 2.06787 R10 2.64003 0.00050 -0.01053 0.00766 -0.00286 2.63717 R11 2.06238 -0.00157 0.00519 0.00018 0.00537 2.06775 R12 2.07888 -0.00515 0.02851 -0.00281 0.02570 2.10457 R13 2.12429 -0.00484 0.02699 0.00127 0.02826 2.15256 R14 3.52057 -0.02140 0.04359 -0.01159 0.02173 3.54230 R15 2.09942 -0.00694 0.01491 0.00116 0.01607 2.11549 R16 2.12476 -0.00500 0.02741 0.00114 0.02855 2.15331 R17 3.52100 -0.02387 0.04341 -0.01104 0.02211 3.54311 R18 2.09961 -0.00690 0.01512 0.00108 0.01620 2.11581 R19 2.79016 -0.01067 0.02222 0.00132 0.02354 2.81370 R20 2.77918 -0.00450 0.01183 0.00225 0.01408 2.79326 A1 2.09745 -0.00130 -0.00390 0.00189 -0.00395 2.09350 A2 2.02382 -0.00476 0.04827 -0.00997 0.04384 2.06766 A3 2.16057 0.00600 -0.04531 0.00843 -0.04084 2.11974 A4 2.09736 -0.00134 -0.00394 0.00187 -0.00398 2.09338 A5 2.02287 -0.00415 0.04743 -0.00981 0.04317 2.06603 A6 2.16165 0.00542 -0.04440 0.00828 -0.04005 2.12160 A7 2.09444 -0.00238 0.01985 -0.00273 0.01804 2.11247 A8 2.07480 0.00358 -0.03679 0.01034 -0.02691 2.04789 A9 2.11393 -0.00120 0.01693 -0.00760 0.00886 2.12280 A10 2.09101 0.00377 -0.01620 0.00087 -0.01439 2.07663 A11 2.10226 -0.00251 0.01959 -0.00640 0.01272 2.11498 A12 2.08991 -0.00126 -0.00339 0.00553 0.00166 2.09157 A13 2.09112 0.00370 -0.01609 0.00086 -0.01428 2.07683 A14 2.08995 -0.00124 -0.00336 0.00552 0.00168 2.09163 A15 2.10212 -0.00246 0.01945 -0.00637 0.01260 2.11472 A16 2.09450 -0.00247 0.01993 -0.00275 0.01811 2.11261 A17 2.07492 0.00359 -0.03670 0.01032 -0.02684 2.04808 A18 2.11376 -0.00112 0.01676 -0.00757 0.00873 2.12248 A19 1.87485 -0.00024 -0.04324 0.01034 -0.01744 1.85741 A20 1.88197 -0.00102 -0.07760 0.01789 -0.07787 1.80409 A21 2.03605 0.00307 0.03358 -0.00032 0.02807 2.06412 A22 1.88548 -0.00160 0.00614 0.01149 0.01075 1.89623 A23 1.82264 -0.00067 0.03981 -0.04074 -0.00398 1.81866 A24 1.95560 0.00013 0.04639 0.00104 0.05892 2.01453 A25 1.87443 -0.00041 -0.04355 0.01074 -0.01699 1.85744 A26 1.88244 -0.00084 -0.07704 0.01765 -0.07753 1.80491 A27 2.03489 0.00303 0.03214 -0.00021 0.02647 2.06137 A28 1.88592 -0.00144 0.00635 0.01095 0.00997 1.89589 A29 1.82183 -0.00057 0.03910 -0.04025 -0.00424 1.81759 A30 1.95706 -0.00010 0.04806 0.00078 0.06066 2.01772 A31 1.61164 0.01067 0.05752 -0.01496 0.06725 1.67889 A32 1.63989 -0.00708 0.10278 -0.01402 0.14497 1.78485 A33 1.67776 -0.01286 0.13878 -0.02318 0.16937 1.84713 A34 1.71680 0.02923 -0.04139 0.00590 -0.01550 1.70130 A35 3.35669 0.02215 0.06139 -0.00812 0.12946 3.48615 A36 3.39456 0.01637 0.09739 -0.01728 0.15386 3.54843 A37 3.71917 0.01117 0.29395 -0.04093 0.23993 3.95910 A38 3.70219 0.01325 0.27970 -0.03311 0.22292 3.92512 D1 0.03682 0.00047 0.01733 -0.00004 0.01352 0.05034 D2 3.12559 -0.00063 -0.00859 0.00715 -0.00323 3.12236 D3 3.12475 -0.00057 -0.00938 0.00711 -0.00445 3.12030 D4 -0.06966 -0.00167 -0.03530 0.01430 -0.02120 -0.09086 D5 -0.02642 -0.00033 -0.01261 0.00048 -0.00979 -0.03621 D6 3.12055 -0.00044 -0.01030 -0.00030 -0.00854 3.11201 D7 -3.10995 0.00116 0.01494 -0.00665 0.00596 -3.10399 D8 0.03702 0.00105 0.01725 -0.00742 0.00721 0.04424 D9 -1.97590 0.00372 0.09032 -0.03763 0.04574 -1.93015 D10 0.05237 0.00121 0.02571 -0.00983 0.01362 0.06599 D11 2.27000 0.00289 0.04959 0.00693 0.04674 2.31674 D12 1.10987 0.00237 0.06324 -0.03045 0.02881 1.13868 D13 3.13814 -0.00014 -0.00137 -0.00265 -0.00332 3.13482 D14 -0.92741 0.00155 0.02252 0.01412 0.02981 -0.89760 D15 -0.02613 -0.00034 -0.01234 0.00047 -0.00945 -0.03558 D16 3.12081 -0.00044 -0.01006 -0.00027 -0.00819 3.11262 D17 -3.11050 0.00117 0.01442 -0.00673 0.00517 -3.10533 D18 0.03644 0.00107 0.01670 -0.00747 0.00643 0.04287 D19 -1.97826 0.00372 0.08810 -0.03726 0.04343 -1.93483 D20 0.05054 0.00140 0.02387 -0.01001 0.01076 0.06130 D21 2.26967 0.00290 0.04937 0.00627 0.04539 2.31507 D22 1.10834 0.00233 0.06180 -0.03002 0.02767 1.13602 D23 3.13715 0.00001 -0.00243 -0.00277 -0.00500 3.13214 D24 -0.92691 0.00152 0.02307 0.01351 0.02963 -0.89727 D25 0.00520 0.00014 0.00230 -0.00115 0.00069 0.00589 D26 -3.13493 0.00004 0.00296 -0.00089 0.00153 -3.13340 D27 3.14132 0.00025 -0.00012 -0.00033 -0.00074 3.14058 D28 0.00119 0.00015 0.00054 -0.00007 0.00011 0.00129 D29 0.00509 0.00002 0.00251 0.00149 0.00339 0.00848 D30 -3.13777 0.00011 0.00203 0.00123 0.00279 -3.13498 D31 -3.13795 0.00012 0.00187 0.00122 0.00257 -3.13538 D32 0.00238 0.00021 0.00139 0.00096 0.00196 0.00434 D33 0.00549 0.00013 0.00256 -0.00116 0.00102 0.00651 D34 3.14158 0.00025 0.00012 -0.00031 -0.00040 3.14118 D35 -3.13483 0.00003 0.00306 -0.00090 0.00164 -3.13320 D36 0.00126 0.00016 0.00061 -0.00006 0.00022 0.00148 D37 -0.01822 -0.00046 -0.00901 0.00300 -0.00508 -0.02330 D38 -2.55582 0.01752 0.28641 -0.02967 0.21034 -2.34548 D39 2.00308 -0.00210 -0.10233 0.03027 -0.05837 1.94472 D40 -0.53451 0.01589 0.19309 -0.00241 0.15705 -0.37746 D41 -2.28185 -0.00379 -0.02902 -0.01155 -0.02232 -2.30417 D42 1.46374 0.01420 0.26640 -0.04422 0.19310 1.65684 D43 -0.01589 -0.00066 -0.00666 0.00324 -0.00134 -0.01723 D44 -2.55977 0.01777 0.28230 -0.03020 0.20361 -2.35616 D45 2.00539 -0.00231 -0.09996 0.03059 -0.05432 1.95107 D46 -0.53848 0.01611 0.18900 -0.00284 0.15062 -0.38786 D47 -2.27947 -0.00391 -0.02649 -0.01112 -0.01797 -2.29745 D48 1.45984 0.01451 0.26247 -0.04455 0.18697 1.64681 Item Value Threshold Converged? Maximum Force 0.029227 0.000450 NO RMS Force 0.007416 0.000300 NO Maximum Displacement 0.603938 0.001800 NO RMS Displacement 0.108439 0.001200 NO Predicted change in Energy=-1.542431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.825796 -4.494041 0.089096 2 6 0 -4.460184 -4.490637 -0.091150 3 6 0 -3.770020 -3.282172 -0.152908 4 6 0 -4.445338 -2.063170 -0.077016 5 6 0 -5.853433 -2.067027 0.072162 6 6 0 -6.522157 -3.289485 0.149072 7 6 0 -6.530690 -5.797242 0.122512 8 6 0 -3.751086 -5.791310 -0.124965 9 1 0 -2.663624 -3.330540 -0.271268 10 1 0 -3.906353 -1.112484 -0.132907 11 1 0 -6.397761 -1.119400 0.126897 12 1 0 -7.628288 -3.343337 0.266902 13 1 0 -7.151913 -5.851878 -0.830697 14 1 0 -3.125616 -5.842083 0.826153 15 16 0 -5.138152 -7.046347 0.002750 16 1 0 -7.270169 -5.979082 0.943069 17 1 0 -3.012620 -5.968276 -0.947732 18 8 0 -4.683513 -8.054207 0.999989 19 8 0 -5.652727 -7.994315 -1.007913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377460 0.000000 3 C 2.398626 1.393028 0.000000 4 C 2.800427 2.427554 1.395629 0.000000 5 C 2.427230 2.800303 2.422363 1.415980 0.000000 6 C 1.392649 2.398376 2.768665 2.422425 1.395532 7 C 1.482000 2.457613 3.744693 4.281565 3.791532 8 C 2.456248 1.481794 2.509365 3.792535 4.281239 9 H 3.388647 2.146135 1.113760 2.195100 3.448085 10 H 3.894672 3.423505 2.174059 1.094272 2.178147 11 H 3.422977 3.894482 3.414805 2.178127 1.094206 12 H 2.145859 3.388419 3.881522 3.447939 2.194767 13 H 2.109106 3.105690 4.301161 4.716767 4.101987 14 H 3.106678 2.109247 2.815486 4.103361 4.718107 15 S 2.644726 2.645772 4.008120 5.031740 5.030911 16 H 2.240721 3.343814 4.552530 4.935040 4.250858 17 H 3.341009 2.238881 2.901819 4.249786 4.932559 18 O 3.848287 3.733562 4.993591 6.091731 6.170566 19 O 3.672234 3.812922 5.145863 6.123956 6.028232 6 7 8 9 10 6 C 0.000000 7 C 2.507912 0.000000 8 C 3.743403 2.790605 0.000000 9 H 3.881578 4.603680 2.694321 0.000000 10 H 3.414861 5.375810 4.681408 2.546231 0.000000 11 H 2.173760 4.679732 5.375413 4.357918 2.504926 12 H 1.113692 2.692066 4.602046 4.993764 4.357677 13 H 2.814675 1.139084 3.473809 5.178305 5.786399 14 H 4.302406 3.477305 1.139481 2.779499 4.888604 15 S 4.006357 1.874505 1.874935 4.472761 6.061885 16 H 2.902393 1.119468 3.682377 5.450655 6.013049 17 H 4.549259 3.681235 1.119641 2.745369 5.004139 18 O 5.177572 3.045639 2.693629 5.292359 7.076365 19 O 4.922393 2.622177 3.041228 5.588218 7.153674 11 12 13 14 15 11 H 0.000000 12 H 2.545525 0.000000 13 H 4.886929 2.779286 0.000000 14 H 5.787886 5.179822 4.353886 0.000000 15 S 6.060588 4.470217 2.485282 2.485668 0.000000 16 H 5.004373 2.744559 1.782249 4.148464 2.562957 17 H 6.010457 5.447021 4.142582 1.781955 2.565841 18 O 7.196699 5.603696 3.780828 2.711227 1.488947 19 O 7.007662 5.211486 2.620878 3.792386 1.478131 16 17 18 19 16 H 0.000000 17 H 4.658537 0.000000 18 O 3.316650 3.307054 0.000000 19 O 3.237840 3.328456 2.230388 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 0.746951 -0.679908 -0.087076 2 6 0 0.753094 0.686858 0.084121 3 6 0 1.962896 1.375220 0.139488 4 6 0 3.180561 0.697203 0.066232 5 6 0 3.173934 -0.711839 -0.073616 6 6 0 1.950156 -1.378837 -0.144256 7 6 0 -0.557569 -1.382641 -0.113862 8 6 0 -0.546243 1.398524 0.115200 9 1 0 1.916705 2.482461 0.250594 10 1 0 4.132301 1.234819 0.117121 11 1 0 4.120493 -1.258237 -0.126174 12 1 0 1.894127 -2.485624 -0.254680 13 1 0 -0.611879 -1.997443 0.843520 14 1 0 -0.597331 2.017779 -0.839960 15 16 0 -1.803975 0.012925 -0.001439 16 1 0 -0.741991 -2.127201 -0.929231 17 1 0 -0.720626 2.142738 0.933327 18 8 0 -2.812525 0.462784 -1.000146 19 8 0 -2.751335 -0.493230 1.014035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6305511 0.6426530 0.5585258 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 337.3977565851 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998889 0.047129 -0.000429 0.000196 Ang= 5.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.509537787128E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 0.9985 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 -0.028787491 -0.005580395 0.004907883 2 6 0.028021183 -0.005160618 -0.004955670 3 6 0.019480984 0.011673436 -0.003875638 4 6 -0.009191781 -0.001646869 0.000796809 5 6 0.009277921 -0.001478303 -0.000810142 6 6 -0.019552206 0.012100541 0.003937829 7 6 0.019769800 -0.023960654 -0.004975022 8 6 -0.018133859 -0.028172681 0.009003370 9 1 -0.010808307 0.004835653 0.000976274 10 1 -0.001290238 -0.003802705 0.000213318 11 1 0.001304091 -0.003723047 -0.000212121 12 1 0.010691374 0.004838022 -0.000984502 13 1 0.004596938 -0.006677454 0.011431786 14 1 -0.004534363 -0.006173856 -0.011667632 15 16 -0.005087935 -0.044219770 0.002113266 16 1 0.012115058 0.003083025 -0.006656772 17 1 -0.012382054 0.002807724 0.006440798 18 8 -0.002140936 0.049690173 0.015630025 19 8 0.006651821 0.041567777 -0.021313859 ------------------------------------------------------------------- Cartesian Forces: Max 0.049690173 RMS 0.015218672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045393860 RMS 0.010716309 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.69D-02 DEPred=-1.54D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.83D-01 DXNew= 3.4198D+00 2.0481D+00 Trust test= 1.09D+00 RLast= 6.83D-01 DXMaxT set to 2.05D+00 ITU= 1 1 0 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01608 0.01704 0.01885 0.02083 0.02128 Eigenvalues --- 0.02131 0.02180 0.02215 0.02242 0.02873 Eigenvalues --- 0.03207 0.03564 0.04731 0.05886 0.06897 Eigenvalues --- 0.07559 0.08308 0.10602 0.11090 0.11323 Eigenvalues --- 0.12738 0.14132 0.16000 0.16000 0.16108 Eigenvalues --- 0.16656 0.22000 0.22163 0.22858 0.24148 Eigenvalues --- 0.24627 0.32888 0.33654 0.33804 0.34061 Eigenvalues --- 0.34418 0.35469 0.37186 0.37230 0.37230 Eigenvalues --- 0.38006 0.39708 0.41780 0.45150 0.45847 Eigenvalues --- 0.47065 0.47660 0.53450 0.77378 1.11735 Eigenvalues --- 11.98275 RFO step: Lambda=-3.05789669D-03 EMin= 1.60788430D-02 Quartic linear search produced a step of 0.30767. Iteration 1 RMS(Cart)= 0.04346402 RMS(Int)= 0.00367329 Iteration 2 RMS(Cart)= 0.00305988 RMS(Int)= 0.00269044 Iteration 3 RMS(Cart)= 0.00002176 RMS(Int)= 0.00269041 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00269041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60302 0.02681 -0.00923 -0.00468 -0.01212 2.59091 R2 2.63173 0.01264 0.00016 0.01272 0.01287 2.64459 R3 2.80057 0.00148 0.00186 -0.00872 -0.00579 2.79478 R4 2.63244 0.01214 0.00027 0.01255 0.01281 2.64525 R5 2.80019 0.00218 0.00181 -0.00852 -0.00567 2.79452 R6 2.63736 -0.00279 -0.00086 -0.00009 -0.00094 2.63642 R7 2.10470 -0.01105 0.00792 -0.00125 0.00667 2.11137 R8 2.67582 -0.00661 0.00674 0.00748 0.01424 2.69006 R9 2.06787 -0.00395 0.00167 -0.00063 0.00104 2.06892 R10 2.63717 -0.00268 -0.00088 -0.00003 -0.00090 2.63628 R11 2.06775 -0.00388 0.00165 -0.00061 0.00105 2.06879 R12 2.10457 -0.01096 0.00791 -0.00120 0.00671 2.11128 R13 2.15256 -0.01175 0.00870 -0.00540 0.00329 2.15585 R14 3.54230 -0.03591 0.00668 0.03082 0.03602 3.57832 R15 2.11549 -0.01338 0.00494 -0.00839 -0.00344 2.11205 R16 2.15331 -0.01195 0.00878 -0.00527 0.00351 2.15682 R17 3.54311 -0.03813 0.00680 0.03288 0.03821 3.58132 R18 2.11581 -0.01334 0.00498 -0.00851 -0.00353 2.11229 R19 2.81370 -0.02382 0.00724 -0.00238 0.00486 2.81857 R20 2.79326 -0.01440 0.00433 -0.00363 0.00070 2.79397 A1 2.09350 -0.00263 -0.00121 0.00000 -0.00149 2.09201 A2 2.06766 -0.01106 0.01349 0.00038 0.01461 2.08227 A3 2.11974 0.01363 -0.01256 -0.00027 -0.01330 2.10643 A4 2.09338 -0.00262 -0.00122 0.00000 -0.00149 2.09189 A5 2.06603 -0.01025 0.01328 0.00047 0.01449 2.08053 A6 2.12160 0.01281 -0.01232 -0.00028 -0.01307 2.10853 A7 2.11247 -0.00519 0.00555 0.00044 0.00608 2.11856 A8 2.04789 0.00718 -0.00828 0.00037 -0.00797 2.03993 A9 2.12280 -0.00199 0.00273 -0.00077 0.00190 2.12470 A10 2.07663 0.00796 -0.00443 -0.00005 -0.00434 2.07229 A11 2.11498 -0.00475 0.00391 0.00258 0.00643 2.12141 A12 2.09157 -0.00320 0.00051 -0.00253 -0.00209 2.08949 A13 2.07683 0.00784 -0.00439 -0.00009 -0.00435 2.07248 A14 2.09163 -0.00318 0.00052 -0.00252 -0.00207 2.08956 A15 2.11472 -0.00466 0.00388 0.00262 0.00642 2.12114 A16 2.11261 -0.00533 0.00557 0.00038 0.00605 2.11866 A17 2.04808 0.00720 -0.00826 0.00042 -0.00789 2.04018 A18 2.12248 -0.00186 0.00269 -0.00077 0.00186 2.12434 A19 1.85741 0.00019 -0.00536 0.00107 -0.00165 1.85576 A20 1.80409 0.00397 -0.02396 0.01142 -0.01511 1.78898 A21 2.06412 0.00127 0.00864 -0.01569 -0.00788 2.05623 A22 1.89623 -0.00294 0.00331 0.01057 0.01322 1.90945 A23 1.81866 0.00070 -0.00122 0.00752 0.00566 1.82432 A24 2.01453 -0.00351 0.01813 -0.01229 0.00736 2.02188 A25 1.85744 -0.00006 -0.00523 0.00070 -0.00182 1.85563 A26 1.80491 0.00391 -0.02385 0.01082 -0.01559 1.78932 A27 2.06137 0.00136 0.00815 -0.01617 -0.00894 2.05243 A28 1.89589 -0.00232 0.00307 0.01494 0.01727 1.91316 A29 1.81759 0.00075 -0.00130 0.00692 0.00496 1.82255 A30 2.01772 -0.00389 0.01866 -0.01395 0.00625 2.02397 A31 1.67889 0.01328 0.02069 -0.02402 0.00020 1.67909 A32 1.78485 -0.01725 0.04460 0.00376 0.05705 1.84190 A33 1.84713 -0.02392 0.05211 0.02338 0.08373 1.93086 A34 1.70130 0.04539 -0.00477 0.02699 0.02502 1.72632 A35 3.48615 0.02814 0.03983 0.03074 0.08207 3.56822 A36 3.54843 0.02148 0.04734 0.05037 0.10875 3.65718 A37 3.95910 -0.00080 0.07382 0.00690 0.07652 4.03562 A38 3.92512 0.00219 0.06859 -0.00086 0.06162 3.98674 D1 0.05034 -0.00065 0.00416 -0.01804 -0.01440 0.03593 D2 3.12236 -0.00110 -0.00099 -0.01507 -0.01619 3.10617 D3 3.12030 -0.00105 -0.00137 -0.01621 -0.01779 3.10251 D4 -0.09086 -0.00150 -0.00652 -0.01324 -0.01958 -0.11044 D5 -0.03621 0.00041 -0.00301 0.01176 0.00912 -0.02709 D6 3.11201 -0.00003 -0.00263 0.00581 0.00351 3.11553 D7 -3.10399 0.00189 0.00183 0.00984 0.01137 -3.09262 D8 0.04424 0.00145 0.00222 0.00389 0.00577 0.05000 D9 -1.93015 0.00276 0.01407 -0.00714 0.00610 -1.92406 D10 0.06599 0.00127 0.00419 0.00999 0.01369 0.07967 D11 2.31674 0.00095 0.01438 -0.00819 0.00479 2.32153 D12 1.13868 0.00163 0.00886 -0.00527 0.00321 1.14189 D13 3.13482 0.00014 -0.00102 0.01187 0.01079 -3.13757 D14 -0.89760 -0.00018 0.00917 -0.00631 0.00189 -0.89571 D15 -0.03558 0.00042 -0.00291 0.01211 0.00958 -0.02599 D16 3.11262 -0.00001 -0.00252 0.00636 0.00419 3.11681 D17 -3.10533 0.00185 0.00159 0.00901 0.01027 -3.09506 D18 0.04287 0.00142 0.00198 0.00326 0.00487 0.04774 D19 -1.93483 0.00252 0.01336 -0.01268 -0.00023 -1.93506 D20 0.06130 0.00159 0.00331 0.00892 0.01158 0.07287 D21 2.31507 0.00078 0.01397 -0.01243 0.00006 2.31513 D22 1.13602 0.00139 0.00851 -0.00964 -0.00154 1.13448 D23 3.13214 0.00047 -0.00154 0.01196 0.01027 -3.14078 D24 -0.89727 -0.00034 0.00912 -0.00939 -0.00125 -0.89852 D25 0.00589 0.00017 0.00021 0.00016 0.00032 0.00620 D26 -3.13340 -0.00016 0.00047 -0.00460 -0.00422 -3.13762 D27 3.14058 0.00065 -0.00023 0.00616 0.00594 -3.13666 D28 0.00129 0.00032 0.00003 0.00139 0.00140 0.00270 D29 0.00848 -0.00033 0.00104 -0.00643 -0.00547 0.00301 D30 -3.13498 0.00001 0.00086 -0.00135 -0.00055 -3.13553 D31 -3.13538 -0.00001 0.00079 -0.00173 -0.00101 -3.13639 D32 0.00434 0.00033 0.00060 0.00336 0.00391 0.00826 D33 0.00651 0.00018 0.00031 0.00051 0.00078 0.00728 D34 3.14118 0.00068 -0.00012 0.00672 0.00662 -3.13538 D35 -3.13320 -0.00016 0.00050 -0.00464 -0.00422 -3.13742 D36 0.00148 0.00033 0.00007 0.00157 0.00162 0.00310 D37 -0.02330 -0.00062 -0.00156 -0.00365 -0.00504 -0.02835 D38 -2.34548 0.01452 0.06471 0.02789 0.08544 -2.26004 D39 1.94472 0.00027 -0.01796 0.00710 -0.00881 1.93590 D40 -0.37746 0.01541 0.04832 0.03864 0.08167 -0.29579 D41 -2.30417 -0.00307 -0.00687 0.01646 0.01255 -2.29161 D42 1.65684 0.01207 0.05941 0.04800 0.10303 1.75988 D43 -0.01723 -0.00092 -0.00041 -0.00235 -0.00238 -0.01961 D44 -2.35616 0.01462 0.06264 0.01995 0.07507 -2.28109 D45 1.95107 -0.00009 -0.01671 0.00946 -0.00498 1.94609 D46 -0.38786 0.01545 0.04634 0.03176 0.07247 -0.31539 D47 -2.29745 -0.00317 -0.00553 0.02015 0.01782 -2.27962 D48 1.64681 0.01237 0.05753 0.04245 0.09528 1.74209 Item Value Threshold Converged? Maximum Force 0.045394 0.000450 NO RMS Force 0.010716 0.000300 NO Maximum Displacement 0.285498 0.001800 NO RMS Displacement 0.044429 0.001200 NO Predicted change in Energy=-3.674365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.820345 -4.506813 0.095852 2 6 0 -4.462618 -4.502307 -0.094760 3 6 0 -3.773861 -3.286152 -0.172457 4 6 0 -4.443880 -2.065188 -0.090513 5 6 0 -5.856745 -2.070223 0.083251 6 6 0 -6.517808 -3.295732 0.168724 7 6 0 -6.542780 -5.796934 0.126235 8 6 0 -3.733851 -5.788722 -0.124298 9 1 0 -2.665686 -3.340738 -0.304007 10 1 0 -3.908318 -1.112455 -0.154638 11 1 0 -6.399556 -1.121444 0.143843 12 1 0 -7.625675 -3.357628 0.299230 13 1 0 -7.168498 -5.836640 -0.826858 14 1 0 -3.098700 -5.819339 0.823489 15 16 0 -5.135097 -7.057862 0.007591 16 1 0 -7.277956 -5.963630 0.951378 17 1 0 -3.003180 -5.950947 -0.954492 18 8 0 -4.834592 -8.064325 1.066536 19 8 0 -5.520292 -7.979954 -1.082061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371049 0.000000 3 C 2.397937 1.399806 0.000000 4 C 2.809078 2.437195 1.395132 0.000000 5 C 2.436895 2.808970 2.425340 1.423518 0.000000 6 C 1.399458 2.397719 2.765094 2.425411 1.395057 7 C 1.478935 2.460075 3.749688 4.286991 3.789574 8 C 2.458702 1.478796 2.503353 3.790777 4.286840 9 H 3.386959 2.149882 1.117290 2.198769 3.456448 10 H 3.903877 3.435394 2.177925 1.094824 2.184096 11 H 3.434897 3.903703 3.417643 2.184089 1.094759 12 H 2.149700 3.386805 3.881246 3.456316 2.198448 13 H 2.106502 3.104545 4.296137 4.710583 4.090830 14 H 3.107979 2.106662 2.804423 4.091279 4.712817 15 S 2.642954 2.644535 4.013873 5.041250 5.040143 16 H 2.231338 3.340059 4.550887 4.931062 4.234632 17 H 3.335440 2.228824 2.882128 4.233344 4.927450 18 O 3.817044 3.764962 5.048880 6.122178 6.159619 19 O 3.679703 3.766625 5.090106 6.093134 6.032916 6 7 8 9 10 6 C 0.000000 7 C 2.501688 0.000000 8 C 3.748504 2.820092 0.000000 9 H 3.881282 4.609757 2.676919 0.000000 10 H 3.417704 5.381786 4.679619 2.555717 0.000000 11 H 2.177643 4.677717 5.381577 4.366649 2.509072 12 H 1.117243 2.674473 4.608242 4.996566 4.366411 13 H 2.805494 1.140827 3.506093 5.174767 5.779150 14 H 4.299723 3.514022 1.141338 2.757211 4.875138 15 S 4.011418 1.893564 1.895152 4.473488 6.072822 16 H 2.882369 1.117646 3.707877 5.452393 6.009295 17 H 4.545811 3.704114 1.117775 2.711130 4.986988 18 O 5.136026 2.990507 2.794295 5.375390 7.118830 19 O 4.949893 2.696486 2.984992 5.502405 7.114852 11 12 13 14 15 11 H 0.000000 12 H 2.555001 0.000000 13 H 4.875100 2.760903 0.000000 14 H 5.781678 5.179612 4.391720 0.000000 15 S 6.071118 4.469873 2.514440 2.519235 0.000000 16 H 4.987030 2.708774 1.786122 4.183701 2.584554 17 H 6.005482 5.446520 4.168840 1.785402 2.587651 18 O 7.176634 5.525568 3.740941 2.848220 1.491521 19 O 7.022472 5.263697 2.715789 3.763440 1.478503 16 17 18 19 16 H 0.000000 17 H 4.680407 0.000000 18 O 3.224315 3.450361 0.000000 19 O 3.360033 3.235582 2.256938 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 0.737043 -0.677841 -0.068339 2 6 0 0.746026 0.686994 0.061736 3 6 0 1.964400 1.374785 0.106084 4 6 0 3.183174 0.698039 0.051322 5 6 0 3.173537 -0.721129 -0.059470 6 6 0 1.945874 -1.381570 -0.112796 7 6 0 -0.555286 -1.396946 -0.063760 8 6 0 -0.538146 1.420302 0.061676 9 1 0 1.913413 2.487873 0.188376 10 1 0 4.137641 1.232992 0.089497 11 1 0 4.120555 -1.269009 -0.097957 12 1 0 1.880383 -2.493947 -0.193802 13 1 0 -0.594635 -1.979572 0.916283 14 1 0 -0.569079 2.012804 -0.913331 15 16 0 -1.811746 0.018484 -0.005031 16 1 0 -0.726084 -2.167544 -0.855050 17 1 0 -0.696268 2.187635 0.858932 18 8 0 -2.819771 0.274730 -1.074077 19 8 0 -2.732443 -0.315078 1.102680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6016848 0.6392201 0.5606220 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 336.9264371974 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027942 -0.000556 0.000226 Ang= 3.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548505939803E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9984 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 -0.033398891 0.000266187 0.005408961 2 6 0.032316927 0.000675541 -0.005539638 3 6 0.018499696 0.011689402 -0.003457191 4 6 -0.012093062 -0.004615537 0.001642672 5 6 0.012197136 -0.004434903 -0.001651508 6 6 -0.018519902 0.012149979 0.003545400 7 6 0.022780914 -0.028908644 -0.009273047 8 6 -0.020556552 -0.033514391 0.014711147 9 1 -0.012564513 0.005312376 0.001163135 10 1 -0.001539378 -0.004570028 0.000115754 11 1 0.001566656 -0.004481628 -0.000102040 12 1 0.012439165 0.005324002 -0.001179298 13 1 0.005849636 -0.007460908 0.012492798 14 1 -0.005933096 -0.006975635 -0.012803381 15 16 -0.008381249 -0.038459264 0.000973062 16 1 0.012208269 0.001315668 -0.006329561 17 1 -0.012488943 0.000919099 0.006025548 18 8 -0.000523546 0.052707313 0.007537295 19 8 0.008140733 0.043061372 -0.013280108 ------------------------------------------------------------------- Cartesian Forces: Max 0.052707313 RMS 0.015969507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045373637 RMS 0.011549385 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -3.90D-03 DEPred=-3.67D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 3.4446D+00 9.1361D-01 Trust test= 1.06D+00 RLast= 3.05D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 0 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01604 0.01712 0.01859 0.02083 0.02128 Eigenvalues --- 0.02130 0.02179 0.02213 0.02242 0.03153 Eigenvalues --- 0.03245 0.03703 0.04712 0.06261 0.07016 Eigenvalues --- 0.07466 0.08353 0.10502 0.10916 0.11103 Eigenvalues --- 0.12486 0.13312 0.16000 0.16000 0.16090 Eigenvalues --- 0.16279 0.22000 0.22126 0.22852 0.24148 Eigenvalues --- 0.24629 0.32855 0.33654 0.33804 0.34036 Eigenvalues --- 0.34401 0.35512 0.37230 0.37230 0.37283 Eigenvalues --- 0.37778 0.39717 0.41764 0.45205 0.46131 Eigenvalues --- 0.47118 0.47660 0.53331 0.75809 1.11715 Eigenvalues --- 9.46658 RFO step: Lambda=-2.43114495D-03 EMin= 1.60445318D-02 Quartic linear search produced a step of 0.49043. Iteration 1 RMS(Cart)= 0.02562597 RMS(Int)= 0.00104998 Iteration 2 RMS(Cart)= 0.00105228 RMS(Int)= 0.00054229 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00054229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59091 0.02969 -0.00594 0.01180 0.00638 2.59728 R2 2.64459 0.00883 0.00631 -0.00208 0.00423 2.64882 R3 2.79478 0.00381 -0.00284 0.00269 0.00012 2.79490 R4 2.64525 0.00835 0.00628 -0.00219 0.00409 2.64934 R5 2.79452 0.00465 -0.00278 0.00335 0.00086 2.79538 R6 2.63642 -0.00642 -0.00046 0.00205 0.00159 2.63801 R7 2.11137 -0.01286 0.00327 -0.00274 0.00054 2.11191 R8 2.69006 -0.01057 0.00699 -0.00206 0.00493 2.69499 R9 2.06892 -0.00474 0.00051 -0.00169 -0.00118 2.06774 R10 2.63628 -0.00633 -0.00044 0.00206 0.00162 2.63789 R11 2.06879 -0.00467 0.00051 -0.00165 -0.00114 2.06765 R12 2.11128 -0.01277 0.00329 -0.00269 0.00060 2.11188 R13 2.15585 -0.01339 0.00162 0.00061 0.00222 2.15807 R14 3.57832 -0.04286 0.01766 -0.00143 0.01582 3.59414 R15 2.11205 -0.01290 -0.00169 0.00463 0.00294 2.11499 R16 2.15682 -0.01375 0.00172 -0.00006 0.00166 2.15848 R17 3.58132 -0.04537 0.01874 0.00167 0.02002 3.60134 R18 2.11229 -0.01277 -0.00173 0.00469 0.00296 2.11525 R19 2.81857 -0.03032 0.00239 -0.00735 -0.00496 2.81361 R20 2.79397 -0.01919 0.00034 -0.00275 -0.00240 2.79156 A1 2.09201 -0.00284 -0.00073 -0.00027 -0.00109 2.09092 A2 2.08227 -0.01292 0.00716 -0.00772 -0.00032 2.08195 A3 2.10643 0.01571 -0.00652 0.00829 0.00163 2.10806 A4 2.09189 -0.00284 -0.00073 -0.00036 -0.00120 2.09069 A5 2.08053 -0.01195 0.00711 -0.00679 0.00058 2.08111 A6 2.10853 0.01474 -0.00641 0.00748 0.00090 2.10943 A7 2.11856 -0.00615 0.00298 -0.00133 0.00168 2.12023 A8 2.03993 0.00803 -0.00391 0.00571 0.00179 2.04172 A9 2.12470 -0.00187 0.00093 -0.00438 -0.00347 2.12123 A10 2.07229 0.00912 -0.00213 0.00178 -0.00032 2.07197 A11 2.12141 -0.00550 0.00315 -0.00523 -0.00210 2.11931 A12 2.08949 -0.00362 -0.00102 0.00346 0.00241 2.09190 A13 2.07248 0.00901 -0.00214 0.00173 -0.00038 2.07210 A14 2.08956 -0.00360 -0.00102 0.00346 0.00243 2.09199 A15 2.12114 -0.00541 0.00315 -0.00518 -0.00205 2.11909 A16 2.11866 -0.00629 0.00297 -0.00139 0.00160 2.12026 A17 2.04018 0.00802 -0.00387 0.00559 0.00171 2.04189 A18 2.12434 -0.00173 0.00091 -0.00421 -0.00331 2.12103 A19 1.85576 0.00136 -0.00081 0.00958 0.00908 1.86484 A20 1.78898 0.00422 -0.00741 0.01255 0.00432 1.79330 A21 2.05623 0.00139 -0.00387 -0.01494 -0.01886 2.03738 A22 1.90945 -0.00379 0.00648 0.01218 0.01863 1.92808 A23 1.82432 0.00097 0.00278 -0.00488 -0.00219 1.82214 A24 2.02188 -0.00431 0.00361 -0.01099 -0.00722 2.01466 A25 1.85563 0.00109 -0.00089 0.01004 0.00945 1.86508 A26 1.78932 0.00412 -0.00765 0.01114 0.00265 1.79197 A27 2.05243 0.00155 -0.00438 -0.01486 -0.01942 2.03301 A28 1.91316 -0.00306 0.00847 0.01706 0.02543 1.93859 A29 1.82255 0.00108 0.00243 -0.00426 -0.00187 1.82068 A30 2.02397 -0.00483 0.00306 -0.01485 -0.01169 2.01228 A31 1.67909 0.01637 0.00010 -0.00888 -0.00769 1.67140 A32 1.84190 -0.01930 0.02798 0.00564 0.03556 1.87747 A33 1.93086 -0.02752 0.04106 0.00640 0.04922 1.98008 A34 1.72632 0.04481 0.01227 0.00205 0.01424 1.74056 A35 3.56822 0.02551 0.04025 0.00768 0.04980 3.61802 A36 3.65718 0.01729 0.05334 0.00845 0.06346 3.72063 A37 4.03562 -0.00401 0.03753 -0.00700 0.02855 4.06417 A38 3.98674 -0.00016 0.03022 0.00614 0.03390 4.02063 D1 0.03593 -0.00067 -0.00706 -0.00629 -0.01340 0.02253 D2 3.10617 -0.00078 -0.00794 -0.00076 -0.00869 3.09748 D3 3.10251 -0.00067 -0.00872 -0.00128 -0.01003 3.09248 D4 -0.11044 -0.00079 -0.00960 0.00426 -0.00532 -0.11576 D5 -0.02709 0.00046 0.00447 0.00472 0.00926 -0.01784 D6 3.11553 0.00009 0.00172 0.00699 0.00876 3.12429 D7 -3.09262 0.00173 0.00558 0.00035 0.00592 -3.08670 D8 0.05000 0.00136 0.00283 0.00261 0.00543 0.05543 D9 -1.92406 0.00273 0.00299 -0.02413 -0.02121 -1.94526 D10 0.07967 0.00085 0.00671 -0.00164 0.00498 0.08466 D11 2.32153 -0.00033 0.00235 -0.01610 -0.01388 2.30765 D12 1.14189 0.00190 0.00157 -0.01946 -0.01792 1.12396 D13 -3.13757 0.00001 0.00529 0.00303 0.00827 -3.12930 D14 -0.89571 -0.00117 0.00093 -0.01143 -0.01060 -0.90631 D15 -0.02599 0.00045 0.00470 0.00472 0.00949 -0.01651 D16 3.11681 0.00011 0.00205 0.00748 0.00959 3.12640 D17 -3.09506 0.00170 0.00504 -0.00030 0.00471 -3.09035 D18 0.04774 0.00135 0.00239 0.00245 0.00481 0.05255 D19 -1.93506 0.00252 -0.00011 -0.03058 -0.03082 -1.96587 D20 0.07287 0.00130 0.00568 -0.00306 0.00244 0.07531 D21 2.31513 -0.00055 0.00003 -0.02376 -0.02387 2.29126 D22 1.13448 0.00165 -0.00076 -0.02533 -0.02614 1.10834 D23 -3.14078 0.00043 0.00504 0.00219 0.00711 -3.13366 D24 -0.89852 -0.00142 -0.00061 -0.01851 -0.01920 -0.91772 D25 0.00620 0.00014 0.00015 -0.00129 -0.00115 0.00506 D26 -3.13762 -0.00009 -0.00207 0.00185 -0.00024 -3.13787 D27 -3.13666 0.00051 0.00291 -0.00418 -0.00125 -3.13791 D28 0.00270 0.00027 0.00069 -0.00104 -0.00034 0.00235 D29 0.00301 -0.00032 -0.00268 -0.00034 -0.00304 -0.00003 D30 -3.13553 -0.00008 -0.00027 -0.00322 -0.00349 -3.13902 D31 -3.13639 -0.00009 -0.00049 -0.00341 -0.00392 -3.14031 D32 0.00826 0.00015 0.00192 -0.00629 -0.00437 0.00388 D33 0.00728 0.00014 0.00038 -0.00130 -0.00092 0.00637 D34 -3.13538 0.00053 0.00325 -0.00367 -0.00040 -3.13578 D35 -3.13742 -0.00010 -0.00207 0.00165 -0.00044 -3.13786 D36 0.00310 0.00029 0.00079 -0.00072 0.00008 0.00317 D37 -0.02835 -0.00057 -0.00247 -0.00038 -0.00284 -0.03119 D38 -2.26004 0.01161 0.04190 0.01151 0.05255 -2.20749 D39 1.93590 0.00150 -0.00432 0.02108 0.01701 1.95291 D40 -0.29579 0.01369 0.04005 0.03297 0.07240 -0.22339 D41 -2.29161 -0.00284 0.00616 0.01654 0.02308 -2.26853 D42 1.75988 0.00934 0.05053 0.02843 0.07848 1.83835 D43 -0.01961 -0.00094 -0.00117 0.00150 0.00045 -0.01916 D44 -2.28109 0.01178 0.03682 -0.00001 0.03576 -2.24533 D45 1.94609 0.00106 -0.00244 0.02482 0.02279 1.96887 D46 -0.31539 0.01378 0.03554 0.02331 0.05810 -0.25729 D47 -2.27962 -0.00300 0.00874 0.02211 0.03133 -2.24830 D48 1.74209 0.00972 0.04673 0.02061 0.06664 1.80873 Item Value Threshold Converged? Maximum Force 0.045374 0.000450 NO RMS Force 0.011549 0.000300 NO Maximum Displacement 0.166858 0.001800 NO RMS Displacement 0.025949 0.001200 NO Predicted change in Energy=-1.769846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.822078 -4.509232 0.096352 2 6 0 -4.460514 -4.504625 -0.091161 3 6 0 -3.773353 -3.285599 -0.176646 4 6 0 -4.443497 -2.063723 -0.094986 5 6 0 -5.858133 -2.068833 0.085597 6 6 0 -6.518723 -3.295379 0.173777 7 6 0 -6.544478 -5.799543 0.122229 8 6 0 -3.730039 -5.790716 -0.114674 9 1 0 -2.665471 -3.336617 -0.314359 10 1 0 -3.906744 -1.112810 -0.165263 11 1 0 -6.402602 -1.121927 0.149629 12 1 0 -7.626426 -3.354069 0.309768 13 1 0 -7.189462 -5.836705 -0.819463 14 1 0 -3.067889 -5.812697 0.815774 15 16 0 -5.134994 -7.071919 0.013713 16 1 0 -7.268310 -5.954539 0.961670 17 1 0 -3.018257 -5.945011 -0.964663 18 8 0 -4.922890 -8.077923 1.090643 19 8 0 -5.435580 -7.975167 -1.115892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374423 0.000000 3 C 2.401891 1.401971 0.000000 4 C 2.813826 2.440964 1.395973 0.000000 5 C 2.440690 2.813835 2.428085 1.426125 0.000000 6 C 1.401695 2.401810 2.767661 2.428122 1.395912 7 C 1.478998 2.462774 3.753449 4.291580 3.793496 8 C 2.462389 1.479249 2.506258 3.794718 4.292005 9 H 3.392326 2.153193 1.117574 2.197671 3.458371 10 H 3.908021 3.437522 2.176909 1.094202 2.187425 11 H 3.437104 3.907983 3.420655 2.187443 1.094156 12 H 2.153049 3.392273 3.884257 3.458302 2.197486 13 H 2.114388 3.122822 4.311745 4.722349 4.097368 14 H 3.130838 2.114944 2.805139 4.095924 4.726007 15 S 2.654482 2.656486 4.028215 5.056878 5.055588 16 H 2.220196 3.330829 4.542436 4.922859 4.225496 17 H 3.323947 2.217617 2.874651 4.225168 4.918608 18 O 3.812179 3.791954 5.088598 6.148670 6.163925 19 O 3.692102 3.747731 5.063322 6.080432 6.042095 6 7 8 9 10 6 C 0.000000 7 C 2.504827 0.000000 8 C 3.753221 2.824406 0.000000 9 H 3.884267 4.615551 2.682495 0.000000 10 H 3.420671 5.385700 4.681515 2.551137 0.000000 11 H 2.176686 4.679848 5.386097 4.368785 2.515660 12 H 1.117561 2.680696 4.615109 5.000091 4.368630 13 H 2.809760 1.142002 3.530786 5.193463 5.789593 14 H 4.319411 3.545116 1.142217 2.751384 4.873915 15 S 4.025243 1.901936 1.905745 4.489839 6.087003 16 H 2.872941 1.119203 3.701988 5.446824 6.001037 17 H 4.535400 3.692794 1.119340 2.711287 4.977812 18 O 5.124457 2.959458 2.847280 5.435987 7.150011 19 O 4.973616 2.737871 2.946716 5.461877 7.094573 11 12 13 14 15 11 H 0.000000 12 H 2.550656 0.000000 13 H 4.877235 2.762170 0.000000 14 H 5.793737 5.203956 4.434178 0.000000 15 S 6.085040 4.485231 2.537868 2.549875 0.000000 16 H 4.976244 2.704749 1.786767 4.205347 2.588088 17 H 5.996464 5.438049 4.175136 1.786037 2.589925 18 O 7.173628 5.498516 3.716035 2.940719 1.488896 19 O 7.035877 5.309130 2.781545 3.743470 1.477232 16 17 18 19 16 H 0.000000 17 H 4.666240 0.000000 18 O 3.166448 3.521537 0.000000 19 O 3.429008 3.160356 2.267643 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 0.737817 -0.680880 -0.053630 2 6 0 0.747337 0.690078 0.043437 3 6 0 1.968805 1.377242 0.080104 4 6 0 3.188282 0.699019 0.039725 5 6 0 3.178109 -0.724436 -0.046918 6 6 0 1.949199 -1.385239 -0.088010 7 6 0 -0.554879 -1.399023 -0.028302 8 6 0 -0.536326 1.424875 0.021977 9 1 0 1.921742 2.491971 0.144400 10 1 0 4.141112 1.236010 0.071864 11 1 0 4.123073 -1.275160 -0.077296 12 1 0 1.886560 -2.499303 -0.150312 13 1 0 -0.591437 -1.980212 0.954068 14 1 0 -0.558822 2.024137 -0.950154 15 16 0 -1.822401 0.018867 -0.009876 16 1 0 -0.714587 -2.176234 -0.817639 17 1 0 -0.685915 2.191810 0.823447 18 8 0 -2.830775 0.162729 -1.095830 19 8 0 -2.723396 -0.203317 1.139497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5902515 0.6356786 0.5595880 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 336.5325235791 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.017220 -0.000409 0.000004 Ang= 1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575619005905E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9983 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 -0.029618119 0.001302203 0.004073931 2 6 0.028694662 0.001511175 -0.004262031 3 6 0.016935798 0.010819776 -0.003076762 4 6 -0.013927573 -0.006171038 0.001791882 5 6 0.014029215 -0.006002869 -0.001778482 6 6 -0.016937525 0.011202657 0.003161138 7 6 0.021807435 -0.029878671 -0.008646710 8 6 -0.019887897 -0.033992344 0.014923350 9 1 -0.012846183 0.004945593 0.001369402 10 1 -0.001756815 -0.004318784 0.000194055 11 1 0.001787811 -0.004241192 -0.000167658 12 1 0.012748327 0.004970427 -0.001382529 13 1 0.007986453 -0.007464530 0.013068533 14 1 -0.008329965 -0.007217471 -0.013323136 15 16 -0.008958762 -0.030019577 -0.002147281 16 1 0.012083503 0.000293693 -0.007009268 17 1 -0.012285877 -0.000122869 0.006767238 18 8 0.001245711 0.051907680 0.006309344 19 8 0.007229801 0.042476141 -0.009865016 ------------------------------------------------------------------- Cartesian Forces: Max 0.051907680 RMS 0.015300219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049520982 RMS 0.011741939 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 DE= -2.71D-03 DEPred=-1.77D-03 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 3.4446D+00 6.4134D-01 Trust test= 1.53D+00 RLast= 2.14D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01592 0.01623 0.01776 0.02083 0.02128 Eigenvalues --- 0.02131 0.02179 0.02214 0.02241 0.02753 Eigenvalues --- 0.03176 0.03704 0.04694 0.06587 0.07132 Eigenvalues --- 0.07411 0.08355 0.10482 0.10730 0.10974 Eigenvalues --- 0.12445 0.13429 0.16000 0.16000 0.16009 Eigenvalues --- 0.16149 0.21903 0.22000 0.22851 0.24143 Eigenvalues --- 0.24633 0.32915 0.33654 0.33804 0.33991 Eigenvalues --- 0.34401 0.35514 0.37230 0.37230 0.37253 Eigenvalues --- 0.37999 0.39722 0.41771 0.45425 0.45887 Eigenvalues --- 0.47207 0.47660 0.53259 0.76497 1.11575 Eigenvalues --- 6.63789 RFO step: Lambda=-2.94930840D-03 EMin= 1.59198985D-02 Quartic linear search produced a step of 1.47902. Iteration 1 RMS(Cart)= 0.03916700 RMS(Int)= 0.00208017 Iteration 2 RMS(Cart)= 0.00224828 RMS(Int)= 0.00068533 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00068531 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59728 0.02578 0.00943 -0.00321 0.00691 2.60419 R2 2.64882 0.00601 0.00625 -0.00414 0.00212 2.65094 R3 2.79490 0.00296 0.00018 -0.00279 -0.00238 2.79252 R4 2.64934 0.00563 0.00605 -0.00400 0.00208 2.65142 R5 2.79538 0.00358 0.00127 -0.00338 -0.00171 2.79366 R6 2.63801 -0.00798 0.00235 0.00141 0.00375 2.64175 R7 2.11191 -0.01313 0.00079 -0.00500 -0.00421 2.10770 R8 2.69499 -0.01348 0.00729 -0.00695 0.00029 2.69528 R9 2.06774 -0.00463 -0.00174 -0.00006 -0.00180 2.06594 R10 2.63789 -0.00791 0.00239 0.00135 0.00371 2.64160 R11 2.06765 -0.00457 -0.00169 -0.00008 -0.00177 2.06589 R12 2.11188 -0.01307 0.00089 -0.00507 -0.00418 2.10770 R13 2.15807 -0.01504 0.00329 -0.01093 -0.00764 2.15043 R14 3.59414 -0.04680 0.02340 -0.00607 0.01678 3.61092 R15 2.11499 -0.01311 0.00435 -0.00096 0.00340 2.11838 R16 2.15848 -0.01554 0.00246 -0.01243 -0.00997 2.14850 R17 3.60134 -0.04952 0.02961 -0.00237 0.02682 3.62816 R18 2.11525 -0.01293 0.00437 -0.00075 0.00362 2.11887 R19 2.81361 -0.03033 -0.00734 -0.00301 -0.01035 2.80326 R20 2.79156 -0.01990 -0.00355 -0.00023 -0.00378 2.78778 A1 2.09092 -0.00257 -0.00162 0.00050 -0.00129 2.08962 A2 2.08195 -0.01217 -0.00047 -0.00264 -0.00269 2.07926 A3 2.10806 0.01471 0.00241 0.00284 0.00488 2.11294 A4 2.09069 -0.00258 -0.00178 0.00038 -0.00162 2.08906 A5 2.08111 -0.01130 0.00086 -0.00257 -0.00111 2.08000 A6 2.10943 0.01384 0.00134 0.00252 0.00340 2.11283 A7 2.12023 -0.00620 0.00248 -0.00056 0.00201 2.12224 A8 2.04172 0.00769 0.00265 0.00222 0.00482 2.04654 A9 2.12123 -0.00150 -0.00513 -0.00166 -0.00684 2.11439 A10 2.07197 0.00887 -0.00047 0.00008 -0.00037 2.07161 A11 2.11931 -0.00506 -0.00310 -0.00068 -0.00379 2.11552 A12 2.09190 -0.00382 0.00357 0.00060 0.00416 2.09606 A13 2.07210 0.00878 -0.00056 0.00011 -0.00044 2.07166 A14 2.09199 -0.00380 0.00359 0.00058 0.00417 2.09616 A15 2.11909 -0.00498 -0.00303 -0.00070 -0.00373 2.11536 A16 2.12026 -0.00630 0.00237 -0.00055 0.00189 2.12215 A17 2.04189 0.00768 0.00253 0.00215 0.00464 2.04653 A18 2.12103 -0.00138 -0.00490 -0.00159 -0.00653 2.11451 A19 1.86484 0.00201 0.01343 0.00978 0.02283 1.88767 A20 1.79330 0.00265 0.00638 0.00706 0.01198 1.80528 A21 2.03738 0.00225 -0.02789 -0.00830 -0.03632 2.00105 A22 1.92808 -0.00427 0.02755 -0.00238 0.02473 1.95282 A23 1.82214 0.00118 -0.00323 0.00858 0.00578 1.82792 A24 2.01466 -0.00391 -0.01068 -0.01343 -0.02428 1.99038 A25 1.86508 0.00166 0.01397 0.01042 0.02363 1.88871 A26 1.79197 0.00271 0.00392 0.00606 0.00833 1.80030 A27 2.03301 0.00248 -0.02873 -0.00679 -0.03624 1.99677 A28 1.93859 -0.00361 0.03762 0.00195 0.03904 1.97763 A29 1.82068 0.00136 -0.00276 0.01024 0.00828 1.82897 A30 2.01228 -0.00460 -0.01729 -0.01991 -0.03775 1.97453 A31 1.67140 0.01798 -0.01138 -0.00625 -0.01560 1.65579 A32 1.87747 -0.02087 0.05260 -0.00203 0.05256 1.93002 A33 1.98008 -0.02942 0.07280 -0.00530 0.06939 2.04947 A34 1.74056 0.04473 0.02106 0.00892 0.02923 1.76979 A35 3.61802 0.02386 0.07365 0.00689 0.08179 3.69981 A36 3.72063 0.01531 0.09385 0.00362 0.09862 3.81925 A37 4.06417 -0.00524 0.04223 -0.00172 0.03731 4.10148 A38 4.02063 -0.00164 0.05013 -0.01099 0.03577 4.05640 D1 0.02253 -0.00042 -0.01982 0.00207 -0.01775 0.00478 D2 3.09748 -0.00046 -0.01286 0.00783 -0.00504 3.09244 D3 3.09248 -0.00024 -0.01484 0.01318 -0.00169 3.09079 D4 -0.11576 -0.00028 -0.00787 0.01895 0.01102 -0.10474 D5 -0.01784 0.00030 0.01369 -0.00090 0.01281 -0.00503 D6 3.12429 0.00003 0.01296 0.00170 0.01468 3.13897 D7 -3.08670 0.00125 0.00876 -0.01196 -0.00324 -3.08993 D8 0.05543 0.00098 0.00803 -0.00936 -0.00137 0.05406 D9 -1.94526 0.00317 -0.03137 -0.02082 -0.05248 -1.99774 D10 0.08466 0.00039 0.00737 -0.01638 -0.00901 0.07565 D11 2.30765 -0.00106 -0.02053 -0.03376 -0.05412 2.25353 D12 1.12396 0.00261 -0.02651 -0.00969 -0.03647 1.08750 D13 -3.12930 -0.00018 0.01223 -0.00526 0.00700 -3.12230 D14 -0.90631 -0.00163 -0.01567 -0.02263 -0.03811 -0.94442 D15 -0.01651 0.00026 0.01403 -0.00264 0.01141 -0.00510 D16 3.12640 0.00001 0.01418 0.00008 0.01428 3.14068 D17 -3.09035 0.00129 0.00697 -0.00831 -0.00136 -3.09171 D18 0.05255 0.00104 0.00712 -0.00559 0.00151 0.05406 D19 -1.96587 0.00314 -0.04558 -0.01832 -0.06426 -2.03013 D20 0.07531 0.00100 0.00361 -0.00915 -0.00565 0.06967 D21 2.29126 -0.00118 -0.03531 -0.03460 -0.06959 2.22167 D22 1.10834 0.00244 -0.03866 -0.01258 -0.05157 1.05677 D23 -3.13366 0.00030 0.01052 -0.00341 0.00704 -3.12662 D24 -0.91772 -0.00188 -0.02840 -0.02886 -0.05690 -0.97462 D25 0.00506 0.00014 -0.00169 0.00199 0.00028 0.00534 D26 -3.13787 -0.00007 -0.00036 0.00140 0.00101 -3.13685 D27 -3.13791 0.00041 -0.00184 -0.00085 -0.00269 -3.14060 D28 0.00235 0.00020 -0.00051 -0.00145 -0.00196 0.00039 D29 -0.00003 -0.00027 -0.00449 -0.00079 -0.00530 -0.00532 D30 -3.13902 -0.00008 -0.00517 -0.00134 -0.00653 3.13764 D31 -3.14031 -0.00007 -0.00580 -0.00021 -0.00602 3.13686 D32 0.00388 0.00013 -0.00647 -0.00076 -0.00725 -0.00336 D33 0.00637 0.00011 -0.00135 0.00026 -0.00111 0.00526 D34 -3.13578 0.00039 -0.00058 -0.00246 -0.00304 -3.13882 D35 -3.13786 -0.00008 -0.00066 0.00083 0.00015 -3.13771 D36 0.00317 0.00020 0.00011 -0.00189 -0.00179 0.00139 D37 -0.03119 -0.00036 -0.00420 0.00868 0.00442 -0.02677 D38 -2.20749 0.01001 0.07772 0.00527 0.08248 -2.12501 D39 1.95291 0.00152 0.02516 0.02246 0.04807 2.00098 D40 -0.22339 0.01189 0.10708 0.01905 0.12613 -0.09726 D41 -2.26853 -0.00276 0.03414 0.02274 0.05698 -2.21155 D42 1.83835 0.00761 0.11607 0.01933 0.13504 1.97339 D43 -0.01916 -0.00089 0.00066 -0.00073 0.00004 -0.01913 D44 -2.24533 0.01059 0.05289 0.00774 0.06001 -2.18532 D45 1.96887 0.00093 0.03370 0.01522 0.04977 2.01865 D46 -0.25729 0.01240 0.08593 0.02369 0.10974 -0.14754 D47 -2.24830 -0.00317 0.04633 0.01624 0.06249 -2.18580 D48 1.80873 0.00830 0.09856 0.02471 0.12246 1.93119 Item Value Threshold Converged? Maximum Force 0.049521 0.000450 NO RMS Force 0.011742 0.000300 NO Maximum Displacement 0.246363 0.001800 NO RMS Displacement 0.039820 0.001200 NO Predicted change in Energy=-3.015469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.824416 -4.510923 0.089913 2 6 0 -4.457016 -4.505911 -0.081234 3 6 0 -3.772133 -3.284580 -0.170049 4 6 0 -4.444017 -2.060960 -0.095184 5 6 0 -5.859199 -2.066510 0.082308 6 6 0 -6.520129 -3.295283 0.168025 7 6 0 -6.541342 -5.802824 0.116855 8 6 0 -3.728239 -5.792015 -0.099046 9 1 0 -2.666132 -3.327940 -0.307443 10 1 0 -3.904561 -1.112989 -0.169532 11 1 0 -6.407297 -1.122866 0.147568 12 1 0 -7.625909 -3.347401 0.304158 13 1 0 -7.223197 -5.849002 -0.793029 14 1 0 -3.020865 -5.812013 0.790814 15 16 0 -5.135209 -7.092993 0.019495 16 1 0 -7.226373 -5.939225 0.993651 17 1 0 -3.067629 -5.937856 -0.993219 18 8 0 -5.053260 -8.090160 1.114704 19 8 0 -5.312516 -7.965582 -1.156710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378078 0.000000 3 C 2.404862 1.403069 0.000000 4 C 2.818170 2.445026 1.397956 0.000000 5 C 2.444673 2.818430 2.429655 1.426280 0.000000 6 C 1.402818 2.405033 2.768734 2.429624 1.397877 7 C 1.477740 2.462852 3.753983 4.294797 3.798230 8 C 2.463911 1.478342 2.508824 3.799096 4.295727 9 H 3.395894 2.155470 1.115345 2.193438 3.455255 10 H 3.911408 3.438739 2.175626 1.093248 2.189347 11 H 3.438314 3.911642 3.423153 2.189387 1.093222 12 H 2.155241 3.395962 3.883351 3.455263 2.193437 13 H 2.127588 3.156312 4.344446 4.749746 4.115088 14 H 3.169226 2.128120 2.806346 4.108619 4.752569 15 S 2.673397 2.676394 4.049434 5.080577 5.078744 16 H 2.195967 3.298348 4.509225 4.895713 4.206855 17 H 3.287732 2.193758 2.865973 4.210847 4.892539 18 O 3.802081 3.825260 5.136680 6.179504 6.164393 19 O 3.708204 3.722613 5.025740 6.061823 6.052527 6 7 8 9 10 6 C 0.000000 7 C 2.508152 0.000000 8 C 3.754949 2.821397 0.000000 9 H 3.883352 4.617611 2.691313 0.000000 10 H 3.423091 5.387874 4.682878 2.541404 0.000000 11 H 2.175442 4.681977 5.388796 4.366429 2.522764 12 H 1.115347 2.690812 4.618500 4.997382 4.366396 13 H 2.817695 1.137957 3.563648 5.230524 5.816521 14 H 4.355070 3.584420 1.136939 2.739091 4.876885 15 S 4.045079 1.910818 1.919937 4.514294 6.108247 16 H 2.858472 1.121001 3.667778 5.413635 5.973272 17 H 4.500159 3.649271 1.121258 2.728213 4.965708 18 O 5.102818 2.905512 2.917248 5.513585 7.186772 19 O 5.002494 2.794549 2.890151 5.406692 7.065048 11 12 13 14 15 11 H 0.000000 12 H 2.541277 0.000000 13 H 4.887410 2.761159 0.000000 14 H 5.819775 5.245720 4.491049 0.000000 15 S 6.105492 4.507114 2.562695 2.589651 0.000000 16 H 4.958230 2.711564 1.788959 4.212318 2.579365 17 H 5.969832 5.401070 4.161336 1.789076 2.575814 18 O 7.163236 5.456123 3.656619 3.070096 1.483422 19 O 7.051415 5.367823 2.874523 3.698969 1.475231 16 17 18 19 16 H 0.000000 17 H 4.608991 0.000000 18 O 3.060000 3.608113 0.000000 19 O 3.520372 3.029508 2.289553 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 0.739475 -0.684058 -0.027132 2 6 0 0.750464 0.693387 0.013193 3 6 0 1.974784 1.378405 0.033082 4 6 0 3.195480 0.697242 0.019047 5 6 0 3.183743 -0.728369 -0.023050 6 6 0 1.952086 -1.389216 -0.042112 7 6 0 -0.555344 -1.394790 0.017816 8 6 0 -0.532670 1.426024 -0.034802 9 1 0 1.936255 2.492633 0.064800 10 1 0 4.145819 1.237282 0.039123 11 1 0 4.124989 -1.284201 -0.038517 12 1 0 1.895143 -2.502698 -0.072329 13 1 0 -0.601344 -1.986840 0.988541 14 1 0 -0.552679 2.045663 -0.987837 15 16 0 -1.839599 0.019710 -0.015394 16 1 0 -0.697247 -2.159497 -0.789482 17 1 0 -0.673046 2.169276 0.792901 18 8 0 -2.839902 0.001400 -1.110656 19 8 0 -2.709150 -0.041240 1.174763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5800687 0.6318826 0.5581716 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 336.2046910975 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 0.024815 -0.000471 0.000179 Ang= 2.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618483734323E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9982 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 -0.025060032 0.002438047 0.002349142 2 6 0.024525101 0.002582121 -0.002240159 3 6 0.014740113 0.010668322 -0.002669991 4 6 -0.014616401 -0.008024979 0.001781166 5 6 0.014740567 -0.007845665 -0.001697934 6 6 -0.014785768 0.010902869 0.002591461 7 6 0.020420385 -0.031947661 -0.005510788 8 6 -0.019544931 -0.035787399 0.011196533 9 1 -0.011937649 0.004229774 0.001489743 10 1 -0.001895281 -0.003861767 0.000289775 11 1 0.001927802 -0.003795046 -0.000261262 12 1 0.011857774 0.004280990 -0.001513546 13 1 0.009636644 -0.006816515 0.012025501 14 1 -0.010310752 -0.007178953 -0.011888034 15 16 -0.009603302 -0.016247930 -0.005864802 16 1 0.010341926 -0.001224459 -0.008080666 17 1 -0.010162010 -0.001315422 0.008028364 18 8 0.004142597 0.048617115 0.004352753 19 8 0.005583216 0.040326558 -0.004377257 ------------------------------------------------------------------- Cartesian Forces: Max 0.048617115 RMS 0.014208939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053302601 RMS 0.011746291 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -4.29D-03 DEPred=-3.02D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 3.4446D+00 1.1467D+00 Trust test= 1.42D+00 RLast= 3.82D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01367 0.01603 0.01770 0.02084 0.02126 Eigenvalues --- 0.02131 0.02180 0.02220 0.02241 0.02815 Eigenvalues --- 0.03147 0.03600 0.04664 0.06577 0.07265 Eigenvalues --- 0.07457 0.08310 0.10521 0.10588 0.10844 Eigenvalues --- 0.12357 0.14171 0.15945 0.16000 0.16000 Eigenvalues --- 0.16131 0.21739 0.22000 0.22867 0.24156 Eigenvalues --- 0.24652 0.32871 0.33654 0.33804 0.33992 Eigenvalues --- 0.34390 0.35517 0.37023 0.37230 0.37231 Eigenvalues --- 0.38208 0.39743 0.41774 0.45024 0.46200 Eigenvalues --- 0.47336 0.47659 0.53148 0.76305 1.11396 Eigenvalues --- 5.14190 RFO step: Lambda=-3.34550750D-03 EMin= 1.36703889D-02 Quartic linear search produced a step of 0.86825. Iteration 1 RMS(Cart)= 0.03906198 RMS(Int)= 0.00168178 Iteration 2 RMS(Cart)= 0.00158805 RMS(Int)= 0.00071064 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00071063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60419 0.02261 0.00600 0.01003 0.01670 2.62090 R2 2.65094 0.00362 0.00184 -0.00467 -0.00279 2.64815 R3 2.79252 0.00303 -0.00206 0.00358 0.00170 2.79422 R4 2.65142 0.00333 0.00180 -0.00459 -0.00274 2.64867 R5 2.79366 0.00338 -0.00149 0.00277 0.00168 2.79534 R6 2.64175 -0.00954 0.00325 0.00430 0.00751 2.64927 R7 2.10770 -0.01219 -0.00366 -0.00080 -0.00445 2.10324 R8 2.69528 -0.01500 0.00025 -0.00682 -0.00665 2.68863 R9 2.06594 -0.00430 -0.00157 -0.00008 -0.00164 2.06429 R10 2.64160 -0.00946 0.00322 0.00438 0.00755 2.64916 R11 2.06589 -0.00426 -0.00153 -0.00008 -0.00161 2.06428 R12 2.10770 -0.01214 -0.00363 -0.00081 -0.00445 2.10326 R13 2.15043 -0.01511 -0.00664 -0.00228 -0.00892 2.14151 R14 3.61092 -0.05007 0.01457 -0.02077 -0.00672 3.60421 R15 2.11838 -0.01249 0.00295 0.00495 0.00790 2.12628 R16 2.14850 -0.01559 -0.00866 -0.00333 -0.01200 2.13651 R17 3.62816 -0.05330 0.02329 -0.01660 0.00633 3.63449 R18 2.11887 -0.01222 0.00315 0.00533 0.00848 2.12735 R19 2.80326 -0.02924 -0.00898 -0.00064 -0.00963 2.79363 R20 2.78778 -0.02103 -0.00328 -0.00218 -0.00547 2.78232 A1 2.08962 -0.00221 -0.00112 0.00048 -0.00082 2.08880 A2 2.07926 -0.01091 -0.00233 -0.00425 -0.00617 2.07309 A3 2.11294 0.01312 0.00423 0.00421 0.00788 2.12082 A4 2.08906 -0.00222 -0.00141 0.00061 -0.00104 2.08802 A5 2.08000 -0.01024 -0.00096 -0.00471 -0.00503 2.07497 A6 2.11283 0.01244 0.00296 0.00452 0.00683 2.11967 A7 2.12224 -0.00637 0.00175 -0.00286 -0.00097 2.12128 A8 2.04654 0.00715 0.00419 0.00497 0.00908 2.05562 A9 2.11439 -0.00078 -0.00594 -0.00211 -0.00813 2.10627 A10 2.07161 0.00866 -0.00032 0.00226 0.00196 2.07356 A11 2.11552 -0.00460 -0.00329 -0.00460 -0.00791 2.10761 A12 2.09606 -0.00406 0.00361 0.00234 0.00595 2.10201 A13 2.07166 0.00859 -0.00038 0.00233 0.00195 2.07361 A14 2.09616 -0.00405 0.00362 0.00230 0.00592 2.10209 A15 2.11536 -0.00454 -0.00324 -0.00463 -0.00787 2.10749 A16 2.12215 -0.00646 0.00164 -0.00283 -0.00107 2.12108 A17 2.04653 0.00715 0.00403 0.00502 0.00899 2.05552 A18 2.11451 -0.00069 -0.00567 -0.00219 -0.00792 2.10658 A19 1.88767 0.00288 0.01982 0.00967 0.02870 1.91637 A20 1.80528 0.00008 0.01040 0.00249 0.01118 1.81645 A21 2.00105 0.00351 -0.03154 -0.00451 -0.03626 1.96480 A22 1.95282 -0.00436 0.02148 0.00506 0.02563 1.97845 A23 1.82792 0.00096 0.00502 -0.00654 -0.00072 1.82720 A24 1.99038 -0.00301 -0.02108 -0.00489 -0.02627 1.96411 A25 1.88871 0.00255 0.02052 0.01046 0.02967 1.91838 A26 1.80030 0.00047 0.00723 0.00189 0.00718 1.80748 A27 1.99677 0.00365 -0.03147 -0.00321 -0.03565 1.96112 A28 1.97763 -0.00425 0.03389 0.00254 0.03542 2.01305 A29 1.82897 0.00121 0.00719 -0.00496 0.00353 1.83250 A30 1.97453 -0.00350 -0.03277 -0.00574 -0.03928 1.93526 A31 1.65579 0.02056 -0.01355 0.00651 -0.00492 1.65087 A32 1.93002 -0.02239 0.04563 -0.00128 0.04598 1.97600 A33 2.04947 -0.03134 0.06025 -0.00959 0.05229 2.10176 A34 1.76979 0.04328 0.02538 0.00201 0.02653 1.79631 A35 3.69981 0.02089 0.07101 0.00073 0.07250 3.77231 A36 3.81925 0.01194 0.08563 -0.00757 0.07882 3.89807 A37 4.10148 -0.00595 0.03239 -0.00338 0.02592 4.12740 A38 4.05640 -0.00237 0.03106 0.00450 0.03250 4.08890 D1 0.00478 -0.00001 -0.01541 0.00685 -0.00855 -0.00377 D2 3.09244 0.00008 -0.00437 0.01561 0.01111 3.10355 D3 3.09079 0.00030 -0.00147 0.01603 0.01440 3.10518 D4 -0.10474 0.00038 0.00956 0.02479 0.03406 -0.07068 D5 -0.00503 0.00002 0.01112 -0.00447 0.00667 0.00164 D6 3.13897 -0.00012 0.01275 -0.00446 0.00832 -3.13590 D7 -3.08993 0.00051 -0.00281 -0.01355 -0.01646 -3.10639 D8 0.05406 0.00037 -0.00119 -0.01354 -0.01480 0.03926 D9 -1.99774 0.00352 -0.04556 -0.02856 -0.07465 -2.07239 D10 0.07565 -0.00013 -0.00782 -0.01712 -0.02492 0.05073 D11 2.25353 -0.00171 -0.04699 -0.02422 -0.07088 2.18264 D12 1.08750 0.00331 -0.03166 -0.01938 -0.05156 1.03593 D13 -3.12230 -0.00034 0.00608 -0.00794 -0.00183 -3.12413 D14 -0.94442 -0.00192 -0.03309 -0.01505 -0.04779 -0.99221 D15 -0.00510 -0.00002 0.00991 -0.00391 0.00599 0.00089 D16 3.14068 -0.00015 0.01240 -0.00418 0.00825 -3.13426 D17 -3.09171 0.00062 -0.00118 -0.01255 -0.01381 -3.10552 D18 0.05406 0.00049 0.00131 -0.01281 -0.01155 0.04251 D19 -2.03013 0.00380 -0.05579 -0.02554 -0.08192 -2.11205 D20 0.06967 0.00033 -0.00490 -0.01679 -0.02178 0.04788 D21 2.22167 -0.00157 -0.06042 -0.02446 -0.08432 2.13735 D22 1.05677 0.00341 -0.04478 -0.01678 -0.06214 0.99462 D23 -3.12662 -0.00006 0.00611 -0.00804 -0.00201 -3.12863 D24 -0.97462 -0.00196 -0.04940 -0.01570 -0.06454 -1.03916 D25 0.00534 0.00008 0.00024 -0.00148 -0.00125 0.00408 D26 -3.13685 -0.00005 0.00088 0.00021 0.00106 -3.13579 D27 -3.14060 0.00024 -0.00234 -0.00119 -0.00353 3.13905 D28 0.00039 0.00011 -0.00170 0.00050 -0.00122 -0.00083 D29 -0.00532 -0.00012 -0.00460 0.00383 -0.00077 -0.00609 D30 3.13764 -0.00002 -0.00567 0.00280 -0.00289 3.13475 D31 3.13686 0.00001 -0.00522 0.00216 -0.00307 3.13379 D32 -0.00336 0.00011 -0.00629 0.00113 -0.00519 -0.00856 D33 0.00526 0.00004 -0.00096 -0.00094 -0.00192 0.00334 D34 -3.13882 0.00020 -0.00264 -0.00094 -0.00360 3.14076 D35 -3.13771 -0.00006 0.00013 0.00012 0.00022 -3.13750 D36 0.00139 0.00010 -0.00155 0.00011 -0.00146 -0.00008 D37 -0.02677 -0.00016 0.00384 0.00543 0.00925 -0.01752 D38 -2.12501 0.00743 0.07161 0.00256 0.07383 -2.05118 D39 2.00098 0.00124 0.04174 0.02052 0.06284 2.06383 D40 -0.09726 0.00883 0.10952 0.01766 0.12743 0.03017 D41 -2.21155 -0.00279 0.04947 0.01227 0.06166 -2.14989 D42 1.97339 0.00479 0.11725 0.00940 0.12624 2.09963 D43 -0.01913 -0.00057 0.00003 0.00501 0.00523 -0.01390 D44 -2.18532 0.00842 0.05210 0.00201 0.05376 -2.13156 D45 2.01865 0.00071 0.04322 0.01981 0.06406 2.08271 D46 -0.14754 0.00970 0.09529 0.01680 0.11260 -0.03495 D47 -2.18580 -0.00337 0.05426 0.01097 0.06483 -2.12097 D48 1.93119 0.00562 0.10633 0.00796 0.11336 2.04456 Item Value Threshold Converged? Maximum Force 0.053303 0.000450 NO RMS Force 0.011746 0.000300 NO Maximum Displacement 0.196479 0.001800 NO RMS Displacement 0.039434 0.001200 NO Predicted change in Energy=-2.848183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.829788 -4.510441 0.078691 2 6 0 -4.450680 -4.504954 -0.068187 3 6 0 -3.767264 -3.283977 -0.149978 4 6 0 -4.445049 -2.058456 -0.085800 5 6 0 -5.859125 -2.064490 0.071030 6 6 0 -6.524998 -3.295703 0.148346 7 6 0 -6.536547 -5.808695 0.116097 8 6 0 -3.729310 -5.796168 -0.090815 9 1 0 -2.661741 -3.315672 -0.274711 10 1 0 -3.900120 -1.114330 -0.156287 11 1 0 -6.413374 -1.125056 0.130559 12 1 0 -7.630345 -3.337111 0.271843 13 1 0 -7.266133 -5.873628 -0.748609 14 1 0 -2.970647 -5.828188 0.746825 15 16 0 -5.137266 -7.101402 0.023499 16 1 0 -7.173229 -5.927539 1.036174 17 1 0 -3.128988 -5.934975 -1.032966 18 8 0 -5.156293 -8.087458 1.124764 19 8 0 -5.208543 -7.948791 -1.178429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386918 0.000000 3 C 2.410499 1.401618 0.000000 4 C 2.820778 2.446568 1.401932 0.000000 5 C 2.446139 2.821164 2.431436 1.422760 0.000000 6 C 1.401341 2.410803 2.773848 2.431418 1.401874 7 C 1.478638 2.466686 3.756850 4.298769 3.805260 8 C 2.468569 1.479229 2.513174 3.805627 4.299736 9 H 3.404245 2.158089 1.112988 2.190083 3.450835 10 H 3.913106 3.436162 2.173720 1.092377 2.189104 11 H 3.435709 3.913487 3.426593 2.189144 1.092369 12 H 2.157780 3.404372 3.886406 3.450939 2.190231 13 H 2.146112 3.203595 4.393943 4.790968 4.142586 14 H 3.218314 2.146087 2.812803 4.132555 4.792226 15 S 2.682482 2.687256 4.059523 5.091406 5.088597 16 H 2.174804 3.264296 4.471686 4.865346 4.193032 17 H 3.249523 2.173161 2.866157 4.201969 4.863447 18 O 3.787204 3.841269 5.160212 6.190331 6.154711 19 O 3.713294 3.696892 4.989538 6.039272 6.050571 6 7 8 9 10 6 C 0.000000 7 C 2.513225 0.000000 8 C 3.758377 2.814880 0.000000 9 H 3.886403 4.624069 2.706729 0.000000 10 H 3.426539 5.390918 4.685410 2.528540 0.000000 11 H 2.173588 4.685280 5.391891 4.363232 2.529593 12 H 1.112995 2.707282 4.625641 4.998620 4.363327 13 H 2.828340 1.133238 3.598307 5.288492 5.859335 14 H 4.405119 3.621304 1.130591 2.729779 4.888761 15 S 4.052744 1.907263 1.923289 4.533090 6.116198 16 H 2.852192 1.125179 3.626008 5.375294 5.941563 17 H 4.460285 3.598298 1.125746 2.766590 4.960023 18 O 5.078155 2.848731 2.960391 5.563385 7.200248 19 O 5.014441 2.831855 2.829279 5.363646 7.033250 11 12 13 14 15 11 H 0.000000 12 H 2.528669 0.000000 13 H 4.903985 2.758240 0.000000 14 H 5.861025 5.305079 4.548581 0.000000 15 S 6.112006 4.521836 2.575977 2.615055 0.000000 16 H 4.945843 2.739246 1.788012 4.213703 2.559025 17 H 5.939386 5.358511 4.147360 1.790008 2.551440 18 O 7.144490 5.423485 3.586362 3.166100 1.478328 19 O 7.051839 5.407033 2.953765 3.634796 1.472338 16 17 18 19 16 H 0.000000 17 H 4.542827 0.000000 18 O 2.956540 3.660457 0.000000 19 O 3.584678 2.898476 2.307955 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 0.739749 -0.688774 -0.002222 2 6 0 0.751838 0.698044 -0.013656 3 6 0 1.976098 1.380480 -0.013839 4 6 0 3.198382 0.693944 -0.003756 5 6 0 3.185558 -0.728747 0.001782 6 6 0 1.951155 -1.393196 0.004439 7 6 0 -0.561740 -1.388969 0.044939 8 6 0 -0.536086 1.423454 -0.069804 9 1 0 1.949719 2.493154 -0.015956 10 1 0 4.145144 1.238833 0.001418 11 1 0 4.122323 -1.290656 0.003204 12 1 0 1.904436 -2.505204 0.007971 13 1 0 -0.626989 -2.014835 0.987416 14 1 0 -0.567569 2.081759 -0.988433 15 16 0 -1.847919 0.017909 -0.019032 16 1 0 -0.686503 -2.125873 -0.796153 17 1 0 -0.669057 2.127988 0.798098 18 8 0 -2.837755 -0.121900 -1.108128 19 8 0 -2.691560 0.088258 1.185585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5711953 0.6316990 0.5580274 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 336.1427724635 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.018936 -0.000316 0.000143 Ang= 2.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.661914612517E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9981 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 -0.017957176 0.002365694 0.000523823 2 6 0.017868172 0.002465069 -0.000154681 3 6 0.012027085 0.010704559 -0.002068721 4 6 -0.013776354 -0.009641568 0.001318522 5 6 0.013890798 -0.009466337 -0.001228010 6 6 -0.012133232 0.010846137 0.001877746 7 6 0.018734721 -0.030890566 -0.001233013 8 6 -0.019633096 -0.034736901 0.006084809 9 1 -0.011071808 0.003311475 0.001434014 10 1 -0.002067417 -0.003234123 0.000380403 11 1 0.002099846 -0.003183117 -0.000335378 12 1 0.011014432 0.003394880 -0.001449981 13 1 0.011146007 -0.005607912 0.010289262 14 1 -0.011784236 -0.006442445 -0.009715714 15 16 -0.008210216 -0.007328881 -0.008220855 16 1 0.008719777 -0.002205908 -0.009524693 17 1 -0.008170912 -0.001938563 0.009763111 18 8 0.006349856 0.044576080 0.003718578 19 8 0.002953753 0.037012426 -0.001459222 ------------------------------------------------------------------- Cartesian Forces: Max 0.044576080 RMS 0.012892641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054038130 RMS 0.011333845 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -4.34D-03 DEPred=-2.85D-03 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 3.4446D+00 1.1716D+00 Trust test= 1.52D+00 RLast= 3.91D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01170 0.01602 0.01771 0.02084 0.02125 Eigenvalues --- 0.02133 0.02182 0.02218 0.02241 0.02940 Eigenvalues --- 0.03152 0.03601 0.04643 0.06539 0.07300 Eigenvalues --- 0.07498 0.08266 0.10423 0.10603 0.10779 Eigenvalues --- 0.12302 0.14138 0.15826 0.16000 0.16000 Eigenvalues --- 0.16126 0.21391 0.22000 0.22873 0.24171 Eigenvalues --- 0.24673 0.32806 0.33654 0.33804 0.33999 Eigenvalues --- 0.34380 0.35514 0.36853 0.37230 0.37230 Eigenvalues --- 0.38392 0.39742 0.41790 0.44880 0.46692 Eigenvalues --- 0.47458 0.47660 0.53028 0.76375 1.10587 Eigenvalues --- 2.65984 RFO step: Lambda=-5.85726935D-03 EMin= 1.17017378D-02 Quartic linear search produced a step of 1.17921. Iteration 1 RMS(Cart)= 0.05086254 RMS(Int)= 0.00218563 Iteration 2 RMS(Cart)= 0.00194293 RMS(Int)= 0.00087618 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00087617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62090 0.01590 0.01970 -0.00370 0.01659 2.63748 R2 2.64815 0.00163 -0.00329 -0.00463 -0.00785 2.64030 R3 2.79422 0.00187 0.00200 -0.00213 -0.00003 2.79419 R4 2.64867 0.00141 -0.00323 -0.00465 -0.00781 2.64086 R5 2.79534 0.00202 0.00198 -0.00370 -0.00140 2.79394 R6 2.64927 -0.01100 0.00886 0.00169 0.01048 2.65975 R7 2.10324 -0.01125 -0.00525 -0.00577 -0.01102 2.09222 R8 2.68863 -0.01558 -0.00784 -0.00979 -0.01778 2.67085 R9 2.06429 -0.00385 -0.00194 0.00021 -0.00173 2.06256 R10 2.64916 -0.01096 0.00891 0.00168 0.01051 2.65967 R11 2.06428 -0.00382 -0.00190 0.00019 -0.00171 2.06257 R12 2.10326 -0.01123 -0.00524 -0.00580 -0.01105 2.09221 R13 2.14151 -0.01471 -0.01052 -0.01190 -0.02241 2.11910 R14 3.60421 -0.05001 -0.00792 -0.02270 -0.03103 3.57318 R15 2.12628 -0.01249 0.00931 -0.00337 0.00595 2.13223 R16 2.13651 -0.01492 -0.01415 -0.01232 -0.02647 2.11004 R17 3.63449 -0.05404 0.00747 -0.01726 -0.01003 3.62446 R18 2.12735 -0.01229 0.01000 -0.00340 0.00660 2.13395 R19 2.79363 -0.02704 -0.01135 -0.00542 -0.01677 2.77687 R20 2.78232 -0.02025 -0.00645 -0.00418 -0.01063 2.77169 A1 2.08880 -0.00167 -0.00097 0.00232 0.00115 2.08995 A2 2.07309 -0.00940 -0.00727 -0.00903 -0.01612 2.05697 A3 2.12082 0.01107 0.00929 0.00697 0.01544 2.13626 A4 2.08802 -0.00170 -0.00123 0.00236 0.00092 2.08894 A5 2.07497 -0.00890 -0.00593 -0.01010 -0.01553 2.05944 A6 2.11967 0.01060 0.00806 0.00793 0.01512 2.13479 A7 2.12128 -0.00599 -0.00114 -0.00461 -0.00554 2.11574 A8 2.05562 0.00614 0.01071 0.00467 0.01527 2.07089 A9 2.10627 -0.00015 -0.00958 -0.00005 -0.00973 2.09653 A10 2.07356 0.00774 0.00231 0.00228 0.00457 2.07814 A11 2.10761 -0.00368 -0.00932 -0.00249 -0.01181 2.09580 A12 2.10201 -0.00406 0.00701 0.00021 0.00723 2.10924 A13 2.07361 0.00768 0.00230 0.00229 0.00456 2.07817 A14 2.10209 -0.00405 0.00699 0.00023 0.00723 2.10931 A15 2.10749 -0.00363 -0.00929 -0.00252 -0.01180 2.09569 A16 2.12108 -0.00607 -0.00126 -0.00459 -0.00566 2.11542 A17 2.05552 0.00617 0.01060 0.00494 0.01543 2.07095 A18 2.10658 -0.00010 -0.00934 -0.00034 -0.00978 2.09681 A19 1.91637 0.00304 0.03384 0.00644 0.03828 1.95465 A20 1.81645 -0.00129 0.01318 0.01582 0.02659 1.84304 A21 1.96480 0.00420 -0.04275 -0.00644 -0.04906 1.91574 A22 1.97845 -0.00426 0.03022 -0.00536 0.02236 2.00081 A23 1.82720 0.00084 -0.00085 0.00376 0.00430 1.83150 A24 1.96411 -0.00233 -0.03098 -0.01452 -0.04552 1.91859 A25 1.91838 0.00272 0.03499 0.00765 0.04009 1.95847 A26 1.80748 -0.00053 0.00846 0.01523 0.02106 1.82854 A27 1.96112 0.00426 -0.04203 -0.00368 -0.04636 1.91476 A28 2.01305 -0.00460 0.04177 -0.01048 0.02868 2.04173 A29 1.83250 0.00104 0.00416 0.00486 0.01091 1.84341 A30 1.93526 -0.00263 -0.04631 -0.01405 -0.06093 1.87433 A31 1.65087 0.02014 -0.00580 -0.01058 -0.01412 1.63675 A32 1.97600 -0.02316 0.05422 -0.02183 0.03329 2.00929 A33 2.10176 -0.03190 0.06166 -0.04004 0.02271 2.12447 A34 1.79631 0.04134 0.03128 0.01734 0.04761 1.84392 A35 3.77231 0.01818 0.08550 -0.00449 0.08090 3.85321 A36 3.89807 0.00944 0.09294 -0.02271 0.07032 3.96839 A37 4.12740 -0.00718 0.03056 -0.02637 0.00147 4.12887 A38 4.08890 -0.00388 0.03832 -0.02753 0.00849 4.09739 D1 -0.00377 0.00037 -0.01008 0.01031 0.00008 -0.00368 D2 3.10355 0.00044 0.01311 0.01648 0.02889 3.13244 D3 3.10518 0.00067 0.01698 0.01915 0.03536 3.14055 D4 -0.07068 0.00074 0.04017 0.02532 0.06417 -0.00651 D5 0.00164 -0.00022 0.00786 -0.00632 0.00164 0.00328 D6 -3.13590 -0.00022 0.00981 -0.00809 0.00183 -3.13407 D7 -3.10639 -0.00013 -0.01941 -0.01510 -0.03468 -3.14108 D8 0.03926 -0.00013 -0.01746 -0.01687 -0.03450 0.00476 D9 -2.07239 0.00370 -0.08803 -0.02624 -0.11537 -2.18776 D10 0.05073 -0.00051 -0.02938 -0.02011 -0.04952 0.00121 D11 2.18264 -0.00184 -0.08359 -0.03113 -0.11419 2.06846 D12 1.03593 0.00375 -0.06080 -0.01732 -0.07939 0.95654 D13 -3.12413 -0.00046 -0.00216 -0.01120 -0.01354 -3.13767 D14 -0.99221 -0.00179 -0.05636 -0.02221 -0.07821 -1.07042 D15 0.00089 -0.00028 0.00706 -0.00704 0.00009 0.00098 D16 -3.13426 -0.00029 0.00972 -0.00894 0.00086 -3.13340 D17 -3.10552 0.00004 -0.01629 -0.01300 -0.02937 -3.13490 D18 0.04251 0.00004 -0.01362 -0.01491 -0.02861 0.01390 D19 -2.11205 0.00424 -0.09660 -0.01478 -0.11249 -2.22454 D20 0.04788 -0.00010 -0.02569 -0.01409 -0.03991 0.00797 D21 2.13735 -0.00139 -0.09943 -0.02348 -0.12210 2.01526 D22 0.99462 0.00405 -0.07328 -0.00862 -0.08319 0.91144 D23 -3.12863 -0.00029 -0.00237 -0.00792 -0.01061 -3.13924 D24 -1.03916 -0.00158 -0.07611 -0.01732 -0.09280 -1.13196 D25 0.00408 0.00006 -0.00148 -0.00043 -0.00192 0.00216 D26 -3.13579 0.00000 0.00125 -0.00135 -0.00014 -3.13594 D27 3.13905 0.00009 -0.00417 0.00154 -0.00261 3.13644 D28 -0.00083 0.00002 -0.00144 0.00063 -0.00083 -0.00166 D29 -0.00609 0.00004 -0.00091 0.00445 0.00353 -0.00256 D30 3.13475 0.00005 -0.00341 0.00438 0.00092 3.13567 D31 3.13379 0.00011 -0.00362 0.00535 0.00172 3.13551 D32 -0.00856 0.00012 -0.00612 0.00528 -0.00089 -0.00945 D33 0.00334 -0.00001 -0.00227 -0.00115 -0.00346 -0.00012 D34 3.14076 0.00001 -0.00425 0.00068 -0.00359 3.13716 D35 -3.13750 -0.00002 0.00026 -0.00108 -0.00088 -3.13838 D36 -0.00008 0.00000 -0.00173 0.00075 -0.00102 -0.00109 D37 -0.01752 0.00013 0.01091 0.00926 0.02041 0.00289 D38 -2.05118 0.00532 0.08706 -0.01222 0.07496 -1.97622 D39 2.06383 0.00074 0.07411 0.02427 0.09919 2.16302 D40 0.03017 0.00593 0.15026 0.00280 0.15374 0.18390 D41 -2.14989 -0.00285 0.07271 0.01495 0.08743 -2.06246 D42 2.09963 0.00234 0.14887 -0.00653 0.14198 2.24162 D43 -0.01390 -0.00030 0.00617 0.00144 0.00803 -0.00587 D44 -2.13156 0.00683 0.06339 -0.00019 0.06352 -2.06804 D45 2.08271 0.00016 0.07554 0.01557 0.09228 2.17499 D46 -0.03495 0.00728 0.13277 0.01394 0.14777 0.11282 D47 -2.12097 -0.00370 0.07645 0.00398 0.07977 -2.04120 D48 2.04456 0.00343 0.13368 0.00236 0.13525 2.17981 Item Value Threshold Converged? Maximum Force 0.054038 0.000450 NO RMS Force 0.011334 0.000300 NO Maximum Displacement 0.200982 0.001800 NO RMS Displacement 0.051133 0.001200 NO Predicted change in Energy=-4.797619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.835035 -4.506259 0.057065 2 6 0 -4.443365 -4.499745 -0.048671 3 6 0 -3.759489 -3.282505 -0.108666 4 6 0 -4.448049 -2.055792 -0.063308 5 6 0 -5.857021 -2.062887 0.047628 6 6 0 -6.532157 -3.296420 0.106481 7 6 0 -6.517294 -5.816735 0.116186 8 6 0 -3.744051 -5.801857 -0.086003 9 1 0 -2.656235 -3.297358 -0.200334 10 1 0 -3.895555 -1.116020 -0.116867 11 1 0 -6.419841 -1.128721 0.090764 12 1 0 -7.635233 -3.322589 0.197681 13 1 0 -7.307054 -5.915047 -0.673816 14 1 0 -2.930428 -5.866028 0.676008 15 16 0 -5.141887 -7.110762 0.021135 16 1 0 -7.070752 -5.914945 1.094530 17 1 0 -3.235343 -5.932374 -1.085685 18 8 0 -5.223356 -8.064717 1.135868 19 8 0 -5.137295 -7.926272 -1.197951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395697 0.000000 3 C 2.415146 1.397483 0.000000 4 C 2.818334 2.444001 1.407479 0.000000 5 C 2.443489 2.818861 2.431365 1.413351 0.000000 6 C 1.397186 2.415598 2.781037 2.431356 1.407436 7 C 1.478621 2.462280 3.752115 4.296357 3.812090 8 C 2.463992 1.478488 2.519501 3.811709 4.296789 9 H 3.410640 2.159299 1.107156 2.184229 3.439540 10 H 3.909674 3.428460 2.170769 1.091462 2.184254 11 H 3.427958 3.910205 3.428707 2.184299 1.091464 12 H 2.159065 3.410925 3.888039 3.439627 2.184354 13 H 2.164650 3.254935 4.453637 4.841536 4.178781 14 H 3.266313 2.163530 2.824472 4.167452 4.839802 15 S 2.695400 2.703741 4.072274 5.103064 5.098348 16 H 2.141898 3.195757 4.397941 4.807517 4.172229 17 H 3.177748 2.141761 2.872473 4.188531 4.809420 18 O 3.768367 3.836736 5.153767 6.176269 6.132516 19 O 3.709231 3.680146 4.964823 6.018722 6.037281 6 7 8 9 10 6 C 0.000000 7 C 2.520377 0.000000 8 C 3.753371 2.780644 0.000000 9 H 3.888047 4.621171 2.732934 0.000000 10 H 3.428658 5.387443 4.688387 2.510202 0.000000 11 H 2.170664 4.689096 5.387884 4.353442 2.532842 12 H 1.107149 2.734446 4.622612 4.994945 4.353513 13 H 2.840164 1.121378 3.612938 5.357854 5.914319 14 H 4.460907 3.630625 1.116584 2.727861 4.911486 15 S 4.060706 1.890843 1.917982 4.557364 6.124485 16 H 2.850088 1.128325 3.531769 5.293052 5.880395 17 H 4.386171 3.497009 1.129239 2.839458 4.956990 18 O 5.050668 2.787015 2.966791 5.577029 7.184482 19 O 5.008264 2.842798 2.773211 5.345816 7.006440 11 12 13 14 15 11 H 0.000000 12 H 2.510312 0.000000 13 H 4.927540 2.754641 0.000000 14 H 5.912748 5.369643 4.580314 0.000000 15 S 6.117420 4.538524 2.569171 2.620834 0.000000 16 H 4.933475 2.800587 1.784064 4.161711 2.510513 17 H 5.882189 5.274186 4.092525 1.789116 2.499711 18 O 7.115607 5.402326 3.498261 3.209863 1.469455 19 O 7.036506 5.420460 3.004596 3.553391 1.466713 16 17 18 19 16 H 0.000000 17 H 4.411803 0.000000 18 O 2.834802 3.665293 0.000000 19 O 3.610978 2.757835 2.339505 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 0.741665 -0.691803 0.020074 2 6 0 0.755248 0.702726 -0.035356 3 6 0 1.975966 1.382666 -0.057432 4 6 0 3.199182 0.687145 -0.025954 5 6 0 3.184918 -0.725167 0.026306 6 6 0 1.947953 -1.396210 0.048547 7 6 0 -0.572277 -1.369555 0.043049 8 6 0 -0.543335 1.408394 -0.075870 9 1 0 1.966742 2.489195 -0.093535 10 1 0 4.141779 1.237271 -0.038633 11 1 0 4.116209 -1.294021 0.046175 12 1 0 1.916159 -2.502295 0.085190 13 1 0 -0.672132 -2.062463 0.919061 14 1 0 -0.605764 2.129071 -0.926451 15 16 0 -1.859324 0.014301 -0.018097 16 1 0 -0.676016 -2.031589 -0.864732 17 1 0 -0.668477 2.029617 0.858797 18 8 0 -2.816895 -0.190201 -1.113785 19 8 0 -2.671260 0.163603 1.194222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5738920 0.6327593 0.5597470 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 336.5480858191 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.009355 0.000011 0.000129 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734029769222E-01 A.U. after 17 cycles NFock= 16 Conv=0.19D-08 -V/T= 0.9979 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 -0.011792026 0.001849476 -0.001036319 2 6 0.012136825 0.001982477 0.001848645 3 6 0.008483856 0.011175448 -0.001237338 4 6 -0.009364948 -0.010444587 0.000454888 5 6 0.009484245 -0.010291433 -0.000351275 6 6 -0.008674578 0.011201578 0.000836709 7 6 0.015702785 -0.029688613 0.006069063 8 6 -0.019846956 -0.034744756 -0.003218860 9 1 -0.008648102 0.002047580 0.000978289 10 1 -0.002086106 -0.002332506 0.000360593 11 1 0.002114650 -0.002296238 -0.000327573 12 1 0.008611832 0.002142038 -0.000975189 13 1 0.010075564 -0.003792237 0.005795619 14 1 -0.010371941 -0.005007127 -0.004923020 15 16 -0.004620085 0.005776225 -0.008379963 16 1 0.004522283 -0.002866842 -0.009883665 17 1 -0.003480855 -0.001999816 0.010436601 18 8 0.007294589 0.036642414 0.002626518 19 8 0.000458968 0.030646919 0.000926278 ------------------------------------------------------------------- Cartesian Forces: Max 0.036642414 RMS 0.011139061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050948921 RMS 0.010082325 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -7.21D-03 DEPred=-4.80D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 3.4446D+00 1.5317D+00 Trust test= 1.50D+00 RLast= 5.11D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01054 0.01604 0.01774 0.02085 0.02124 Eigenvalues --- 0.02134 0.02184 0.02216 0.02241 0.03097 Eigenvalues --- 0.03397 0.03576 0.04609 0.06287 0.07189 Eigenvalues --- 0.07574 0.08276 0.10391 0.10726 0.10974 Eigenvalues --- 0.12288 0.14567 0.15868 0.16000 0.16000 Eigenvalues --- 0.16125 0.20869 0.22000 0.22885 0.24182 Eigenvalues --- 0.24684 0.32929 0.33654 0.33804 0.34047 Eigenvalues --- 0.34429 0.35482 0.36399 0.37230 0.37231 Eigenvalues --- 0.38365 0.39749 0.41813 0.44246 0.46725 Eigenvalues --- 0.47460 0.47661 0.52950 0.74924 1.04278 Eigenvalues --- 1.35130 RFO step: Lambda=-8.46122804D-03 EMin= 1.05414738D-02 Quartic linear search produced a step of 1.23395. Iteration 1 RMS(Cart)= 0.07726148 RMS(Int)= 0.00367405 Iteration 2 RMS(Cart)= 0.00372817 RMS(Int)= 0.00127653 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00127652 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63748 0.01199 0.02047 0.01795 0.03847 2.67595 R2 2.64030 0.00088 -0.00969 -0.00993 -0.01953 2.62077 R3 2.79419 0.00194 -0.00004 0.01079 0.01058 2.80477 R4 2.64086 0.00074 -0.00964 -0.00984 -0.01942 2.62144 R5 2.79394 0.00210 -0.00173 0.00868 0.00697 2.80091 R6 2.65975 -0.01139 0.01293 0.00540 0.01825 2.67800 R7 2.09222 -0.00873 -0.01360 0.00075 -0.01285 2.07937 R8 2.67085 -0.01217 -0.02194 -0.00832 -0.03042 2.64043 R9 2.06256 -0.00308 -0.00213 0.00113 -0.00101 2.06156 R10 2.65967 -0.01138 0.01297 0.00542 0.01832 2.67798 R11 2.06257 -0.00307 -0.00211 0.00107 -0.00104 2.06153 R12 2.09221 -0.00871 -0.01363 0.00071 -0.01292 2.07929 R13 2.11910 -0.01085 -0.02766 0.00635 -0.02131 2.09779 R14 3.57318 -0.04499 -0.03829 -0.06386 -0.10212 3.47106 R15 2.13223 -0.01054 0.00734 0.00881 0.01615 2.14837 R16 2.11004 -0.01063 -0.03266 0.00707 -0.02559 2.08445 R17 3.62446 -0.05095 -0.01237 -0.05951 -0.07172 3.55274 R18 2.13395 -0.01058 0.00815 0.00773 0.01588 2.14983 R19 2.77687 -0.02220 -0.02069 0.00136 -0.01933 2.75753 R20 2.77169 -0.01781 -0.01312 -0.00164 -0.01475 2.75693 A1 2.08995 -0.00118 0.00142 0.00153 0.00276 2.09271 A2 2.05697 -0.00707 -0.01989 -0.00683 -0.02793 2.02904 A3 2.13626 0.00826 0.01905 0.00527 0.02374 2.16000 A4 2.08894 -0.00134 0.00113 0.00134 0.00238 2.09132 A5 2.05944 -0.00662 -0.01916 -0.00844 -0.02842 2.03102 A6 2.13479 0.00795 0.01866 0.00716 0.02532 2.16011 A7 2.11574 -0.00520 -0.00684 -0.00518 -0.01190 2.10384 A8 2.07089 0.00462 0.01884 0.00521 0.02399 2.09488 A9 2.09653 0.00058 -0.01201 -0.00004 -0.01211 2.08442 A10 2.07814 0.00654 0.00564 0.00383 0.00935 2.08749 A11 2.09580 -0.00262 -0.01457 -0.00596 -0.02048 2.07533 A12 2.10924 -0.00392 0.00892 0.00213 0.01110 2.12034 A13 2.07817 0.00647 0.00563 0.00380 0.00933 2.08750 A14 2.10931 -0.00389 0.00892 0.00218 0.01114 2.12045 A15 2.09569 -0.00258 -0.01456 -0.00598 -0.02050 2.07520 A16 2.11542 -0.00529 -0.00698 -0.00524 -0.01206 2.10336 A17 2.07095 0.00467 0.01904 0.00560 0.02457 2.09551 A18 2.09681 0.00061 -0.01206 -0.00038 -0.01252 2.08429 A19 1.95465 0.00335 0.04724 0.00546 0.04939 2.00404 A20 1.84304 -0.00402 0.03281 -0.00865 0.02001 1.86305 A21 1.91574 0.00493 -0.06054 0.01062 -0.04876 1.86698 A22 2.00081 -0.00312 0.02759 0.00169 0.02469 2.02550 A23 1.83150 -0.00008 0.00531 -0.02546 -0.01828 1.81322 A24 1.91859 -0.00058 -0.05618 0.01811 -0.03719 1.88140 A25 1.95847 0.00308 0.04947 0.00839 0.05451 2.01299 A26 1.82854 -0.00267 0.02598 -0.00801 0.01397 1.84251 A27 1.91476 0.00475 -0.05721 0.01384 -0.04279 1.87197 A28 2.04173 -0.00416 0.03539 -0.01250 0.01832 2.06005 A29 1.84341 -0.00009 0.01347 -0.02654 -0.01107 1.83234 A30 1.87433 -0.00039 -0.07518 0.02838 -0.04654 1.82778 A31 1.63675 0.02038 -0.01743 0.03215 0.01700 1.65375 A32 2.00929 -0.02189 0.04108 -0.01087 0.03018 2.03947 A33 2.12447 -0.02971 0.02802 -0.04228 -0.01349 2.11098 A34 1.84392 0.03669 0.05875 0.00644 0.06422 1.90814 A35 3.85321 0.01480 0.09982 -0.00443 0.09440 3.94761 A36 3.96839 0.00698 0.08677 -0.03584 0.05073 4.01912 A37 4.12887 -0.00530 0.00182 0.00137 0.00084 4.12971 A38 4.09739 -0.00244 0.01048 0.00809 0.01759 4.11498 D1 -0.00368 0.00081 0.00010 0.02201 0.02177 0.01809 D2 3.13244 0.00091 0.03565 0.03306 0.06684 -3.08391 D3 3.14055 0.00108 0.04364 0.03293 0.07455 -3.06809 D4 -0.00651 0.00118 0.07918 0.04398 0.11962 0.11311 D5 0.00328 -0.00051 0.00202 -0.01440 -0.01203 -0.00875 D6 -3.13407 -0.00028 0.00225 -0.01119 -0.00858 3.14054 D7 -3.14108 -0.00082 -0.04280 -0.02585 -0.06906 3.07305 D8 0.00476 -0.00059 -0.04257 -0.02264 -0.06560 -0.06084 D9 -2.18776 0.00369 -0.14236 -0.03194 -0.17601 -2.36377 D10 0.00121 -0.00089 -0.06111 -0.03241 -0.09381 -0.09260 D11 2.06846 -0.00130 -0.14090 -0.01045 -0.15074 1.91772 D12 0.95654 0.00399 -0.09796 -0.02071 -0.12093 0.83561 D13 -3.13767 -0.00059 -0.01671 -0.02117 -0.03873 3.10678 D14 -1.07042 -0.00101 -0.09650 0.00078 -0.09566 -1.16608 D15 0.00098 -0.00058 0.00011 -0.01405 -0.01366 -0.01268 D16 -3.13340 -0.00036 0.00106 -0.01140 -0.01003 3.13975 D17 -3.13490 -0.00064 -0.03625 -0.02555 -0.06205 3.08624 D18 0.01390 -0.00041 -0.03530 -0.02290 -0.05843 -0.04453 D19 -2.22454 0.00440 -0.13880 -0.01392 -0.15440 -2.37893 D20 0.00797 -0.00076 -0.04925 -0.03001 -0.07962 -0.07164 D21 2.01526 -0.00042 -0.15066 0.00501 -0.14481 1.87045 D22 0.91144 0.00448 -0.10265 -0.00258 -0.10745 0.80399 D23 -3.13924 -0.00069 -0.01309 -0.01867 -0.03267 3.11128 D24 -1.13196 -0.00034 -0.11451 0.01635 -0.09786 -1.22982 D25 0.00216 0.00004 -0.00237 -0.00188 -0.00423 -0.00207 D26 -3.13594 0.00009 -0.00018 0.00040 0.00016 -3.13578 D27 3.13644 -0.00017 -0.00322 -0.00455 -0.00768 3.12876 D28 -0.00166 -0.00012 -0.00103 -0.00227 -0.00330 -0.00495 D29 -0.00256 0.00025 0.00436 0.00958 0.01396 0.01140 D30 3.13567 0.00014 0.00114 0.00731 0.00839 -3.13913 D31 3.13551 0.00020 0.00212 0.00726 0.00939 -3.13829 D32 -0.00945 0.00009 -0.00110 0.00499 0.00382 -0.00563 D33 -0.00012 -0.00004 -0.00427 -0.00155 -0.00587 -0.00599 D34 3.13716 -0.00026 -0.00443 -0.00479 -0.00922 3.12795 D35 -3.13838 0.00008 -0.00109 0.00068 -0.00050 -3.13888 D36 -0.00109 -0.00015 -0.00125 -0.00256 -0.00385 -0.00494 D37 0.00289 0.00040 0.02519 0.01170 0.03809 0.04098 D38 -1.97622 0.00302 0.09250 -0.01776 0.07530 -1.90091 D39 2.16302 -0.00031 0.12239 0.01334 0.13687 2.29989 D40 0.18390 0.00232 0.18970 -0.01612 0.17409 0.35799 D41 -2.06246 -0.00287 0.10789 -0.00526 0.10284 -1.95961 D42 2.24162 -0.00024 0.17520 -0.03472 0.14006 2.38167 D43 -0.00587 0.00011 0.00991 0.00848 0.01959 0.01373 D44 -2.06804 0.00491 0.07838 0.00114 0.08087 -1.98717 D45 2.17499 -0.00082 0.11387 0.00455 0.11921 2.29421 D46 0.11282 0.00398 0.18234 -0.00279 0.18049 0.29331 D47 -2.04120 -0.00385 0.09843 -0.01627 0.08175 -1.95945 D48 2.17981 0.00095 0.16690 -0.02362 0.14303 2.32284 Item Value Threshold Converged? Maximum Force 0.050949 0.000450 NO RMS Force 0.010082 0.000300 NO Maximum Displacement 0.252832 0.001800 NO RMS Displacement 0.077608 0.001200 NO Predicted change in Energy=-7.317854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.845441 -4.502447 0.022375 2 6 0 -4.430100 -4.494345 -0.021812 3 6 0 -3.747155 -3.286965 -0.034690 4 6 0 -4.454711 -2.059202 -0.019436 5 6 0 -5.851700 -2.067887 0.006292 6 6 0 -6.543781 -3.304282 0.030860 7 6 0 -6.491338 -5.834334 0.131029 8 6 0 -3.766473 -5.817077 -0.104439 9 1 0 -2.647328 -3.276773 -0.067242 10 1 0 -3.890914 -1.125396 -0.035669 11 1 0 -6.427272 -1.141222 0.016279 12 1 0 -7.643586 -3.307502 0.064158 13 1 0 -7.361794 -5.986365 -0.540921 14 1 0 -2.889370 -5.946926 0.551714 15 16 0 -5.150713 -7.084091 0.009862 16 1 0 -6.936959 -5.902861 1.174675 17 1 0 -3.361424 -5.925949 -1.161940 18 8 0 -5.255094 -7.980144 1.156826 19 8 0 -5.094286 -7.873265 -1.215875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416054 0.000000 3 C 2.425584 1.387208 0.000000 4 C 2.811641 2.435268 1.417135 0.000000 5 C 2.434621 2.812371 2.432476 1.397253 0.000000 6 C 1.386849 2.426246 2.797447 2.432482 1.417128 7 C 1.484220 2.463256 3.747944 4.292098 3.822410 8 C 2.463015 1.482177 2.531147 3.821325 4.291487 9 H 3.426111 2.159357 1.100356 2.179770 3.425611 10 H 3.902310 3.411852 2.166345 1.090929 2.175944 11 H 3.411216 3.903021 3.433633 2.175996 1.090913 12 H 2.159390 3.426730 3.897738 3.425516 2.179644 13 H 2.195140 3.330229 4.539674 4.913826 4.234890 14 H 3.332427 2.193803 2.855706 4.229763 4.911193 15 S 2.673516 2.688321 4.048472 5.072946 5.064948 16 H 2.116688 3.114457 4.298875 4.728760 4.153304 17 H 3.098274 2.119304 2.895464 4.177597 4.738236 18 O 3.705383 3.771021 5.071442 6.089480 6.052640 19 O 3.668774 3.644726 4.923830 5.970246 5.980784 6 7 8 9 10 6 C 0.000000 7 C 2.532577 0.000000 8 C 3.747784 2.735074 0.000000 9 H 3.897785 4.621346 2.776151 0.000000 10 H 3.433610 5.381830 4.693835 2.485141 0.000000 11 H 2.166244 4.694951 5.381268 4.342295 2.536939 12 H 1.100314 2.777954 4.621515 4.998080 4.342131 13 H 2.861756 1.110101 3.625674 5.458246 5.994273 14 H 4.539777 3.628198 1.103044 2.751619 4.959361 15 S 4.028403 1.836804 1.880029 4.557253 6.090584 16 H 2.866272 1.136869 3.419865 5.180698 5.793747 17 H 4.292237 3.387702 1.137641 2.954053 4.959249 18 O 4.979177 2.680496 2.913013 5.515477 7.090177 19 O 4.952876 2.814808 2.688175 5.332420 6.955194 11 12 13 14 15 11 H 0.000000 12 H 2.484850 0.000000 13 H 4.965804 2.760768 0.000000 14 H 5.991512 5.459564 4.604127 0.000000 15 S 6.078431 4.525482 2.529277 2.588517 0.000000 16 H 4.926953 2.910062 1.769387 4.095485 2.437780 17 H 5.803553 5.166865 4.048737 1.777607 2.432277 18 O 7.031764 5.360262 3.360906 3.177544 1.459224 19 O 6.972478 5.383642 3.026143 3.420059 1.458907 16 17 18 19 16 H 0.000000 17 H 4.271389 0.000000 18 O 2.672844 3.630755 0.000000 19 O 3.604534 2.607251 2.380544 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 0.732471 -0.698877 0.043102 2 6 0 0.747756 0.713824 -0.053076 3 6 0 1.958572 1.388464 -0.109021 4 6 0 3.182738 0.676563 -0.055298 5 6 0 3.166989 -0.716045 0.057431 6 6 0 1.927095 -1.400784 0.102677 7 6 0 -0.602803 -1.345492 0.000192 8 6 0 -0.571501 1.389173 -0.035318 9 1 0 1.974343 2.486043 -0.185539 10 1 0 4.119390 1.234383 -0.095850 11 1 0 4.090732 -1.294541 0.103611 12 1 0 1.918296 -2.498451 0.178443 13 1 0 -0.758237 -2.144348 0.755172 14 1 0 -0.697887 2.197657 -0.774971 15 16 0 -1.845625 0.006958 -0.010801 16 1 0 -0.675082 -1.891897 -0.994137 17 1 0 -0.676803 1.897489 0.976983 18 8 0 -2.743852 -0.205856 -1.140948 19 8 0 -2.632730 0.188529 1.204069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5709996 0.6438917 0.5703085 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 337.8785974773 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 0.000695 -0.000035 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.837348262888E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9976 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 -0.001949227 -0.001954012 -0.001047650 2 6 0.002583890 -0.002037809 0.002310975 3 6 0.004258679 0.012128461 -0.000771700 4 6 -0.001639926 -0.010046580 -0.000348309 5 6 0.001759411 -0.009961088 0.000397625 6 6 -0.004563026 0.012119241 0.000166381 7 6 0.009195927 -0.017974781 0.012234701 8 6 -0.019035630 -0.026661565 -0.012357525 9 1 -0.005791108 0.000540017 0.000428282 10 1 -0.002284632 -0.001150009 0.000294318 11 1 0.002303514 -0.001121213 -0.000279072 12 1 0.005770992 0.000627459 -0.000389905 13 1 0.007809200 -0.000767306 0.000315584 14 1 -0.007713338 -0.002028477 0.000546973 15 16 0.003166568 0.006990152 -0.005139133 16 1 0.000873600 -0.002573430 -0.010147812 17 1 0.000567253 -0.001127987 0.011148826 18 8 0.007692957 0.024100666 0.002396283 19 8 -0.003005104 0.020898262 0.000241157 ------------------------------------------------------------------- Cartesian Forces: Max 0.026661565 RMS 0.008343262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038865461 RMS 0.007320596 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.03D-02 DEPred=-7.32D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 6.56D-01 DXNew= 3.4446D+00 1.9695D+00 Trust test= 1.41D+00 RLast= 6.56D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01223 0.01614 0.01787 0.02086 0.02123 Eigenvalues --- 0.02137 0.02188 0.02215 0.02240 0.03097 Eigenvalues --- 0.03494 0.03849 0.04592 0.05948 0.06824 Eigenvalues --- 0.07610 0.08340 0.10185 0.10773 0.11221 Eigenvalues --- 0.12324 0.14622 0.15818 0.15999 0.16000 Eigenvalues --- 0.16121 0.20364 0.22000 0.22861 0.24110 Eigenvalues --- 0.24636 0.32946 0.33654 0.33804 0.34053 Eigenvalues --- 0.34342 0.35385 0.35621 0.37231 0.37235 Eigenvalues --- 0.38151 0.39664 0.41860 0.42305 0.46862 Eigenvalues --- 0.46945 0.47662 0.52198 0.63569 0.81029 Eigenvalues --- 1.14762 RFO step: Lambda=-8.83072867D-03 EMin= 1.22333546D-02 Quartic linear search produced a step of 0.61354. Iteration 1 RMS(Cart)= 0.06385328 RMS(Int)= 0.00249582 Iteration 2 RMS(Cart)= 0.00257952 RMS(Int)= 0.00082070 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00082069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67595 0.00260 0.02360 -0.00611 0.01678 2.69273 R2 2.62077 0.00192 -0.01199 0.00481 -0.00717 2.61359 R3 2.80477 -0.00072 0.00649 -0.00519 0.00088 2.80564 R4 2.62144 0.00184 -0.01191 0.00463 -0.00730 2.61414 R5 2.80091 -0.00016 0.00428 -0.00720 -0.00334 2.79757 R6 2.67800 -0.01085 0.01120 -0.00779 0.00341 2.68141 R7 2.07937 -0.00580 -0.00788 -0.00861 -0.01649 2.06288 R8 2.64043 -0.00640 -0.01866 -0.00148 -0.02013 2.62030 R9 2.06156 -0.00217 -0.00062 -0.00041 -0.00103 2.06052 R10 2.67798 -0.01091 0.01124 -0.00779 0.00347 2.68145 R11 2.06153 -0.00217 -0.00064 -0.00046 -0.00110 2.06042 R12 2.07929 -0.00578 -0.00793 -0.00858 -0.01651 2.06278 R13 2.09779 -0.00621 -0.01307 -0.01030 -0.02337 2.07441 R14 3.47106 -0.02785 -0.06265 -0.02577 -0.08780 3.38326 R15 2.14837 -0.00950 0.00991 -0.01639 -0.00648 2.14189 R16 2.08445 -0.00557 -0.01570 -0.00848 -0.02418 2.06027 R17 3.55274 -0.03887 -0.04400 -0.03076 -0.07415 3.47859 R18 2.14983 -0.01005 0.00974 -0.01905 -0.00931 2.14052 R19 2.75753 -0.01347 -0.01186 -0.00737 -0.01923 2.73830 R20 2.75693 -0.01162 -0.00905 -0.00876 -0.01781 2.73913 A1 2.09271 -0.00039 0.00169 0.00348 0.00513 2.09783 A2 2.02904 -0.00428 -0.01714 -0.01181 -0.03058 1.99847 A3 2.16000 0.00466 0.01457 0.00856 0.02366 2.18366 A4 2.09132 -0.00087 0.00146 0.00263 0.00414 2.09547 A5 2.03102 -0.00338 -0.01744 -0.01235 -0.03131 1.99971 A6 2.16011 0.00425 0.01554 0.00977 0.02589 2.18600 A7 2.10384 -0.00331 -0.00730 -0.00770 -0.01516 2.08868 A8 2.09488 0.00228 0.01472 0.00089 0.01568 2.11056 A9 2.08442 0.00103 -0.00743 0.00682 -0.00053 2.08389 A10 2.08749 0.00409 0.00574 0.00482 0.01044 2.09792 A11 2.07533 -0.00064 -0.01256 0.00502 -0.00749 2.06784 A12 2.12034 -0.00345 0.00681 -0.00984 -0.00297 2.11738 A13 2.08750 0.00397 0.00572 0.00456 0.01017 2.09768 A14 2.12045 -0.00340 0.00683 -0.00969 -0.00280 2.11765 A15 2.07520 -0.00057 -0.01258 0.00513 -0.00739 2.06780 A16 2.10336 -0.00350 -0.00740 -0.00805 -0.01557 2.08779 A17 2.09551 0.00239 0.01507 0.00140 0.01653 2.11204 A18 2.08429 0.00111 -0.00768 0.00666 -0.00096 2.08332 A19 2.00404 0.00176 0.03030 -0.01513 0.01424 2.01828 A20 1.86305 -0.00419 0.01228 0.01669 0.02723 1.89028 A21 1.86698 0.00424 -0.02992 0.00910 -0.02021 1.84677 A22 2.02550 -0.00130 0.01515 -0.02159 -0.00885 2.01665 A23 1.81322 -0.00047 -0.01121 0.00890 -0.00186 1.81137 A24 1.88140 0.00073 -0.02282 0.00507 -0.01666 1.86474 A25 2.01299 0.00129 0.03345 -0.01269 0.02033 2.03332 A26 1.84251 -0.00188 0.00857 0.01857 0.02569 1.86820 A27 1.87197 0.00368 -0.02626 0.01178 -0.01406 1.85790 A28 2.06005 -0.00310 0.01124 -0.03918 -0.03009 2.02996 A29 1.83234 -0.00067 -0.00679 0.00501 -0.00152 1.83083 A30 1.82778 0.00154 -0.02856 0.02413 -0.00365 1.82413 A31 1.65375 0.01360 0.01043 -0.01220 -0.00229 1.65146 A32 2.03947 -0.01931 0.01852 -0.07110 -0.05291 1.98656 A33 2.11098 -0.02421 -0.00828 -0.10418 -0.11210 1.99888 A34 1.90814 0.02838 0.03940 0.03829 0.07876 1.98690 A35 3.94761 0.00907 0.05792 -0.03282 0.02585 3.97347 A36 4.01912 0.00417 0.03113 -0.06589 -0.03334 3.98578 A37 4.12971 -0.00603 0.00052 -0.06370 -0.06218 4.06753 A38 4.11498 -0.00359 0.01079 -0.04398 -0.03104 4.08394 D1 0.01809 0.00109 0.01336 0.01688 0.02981 0.04789 D2 -3.08391 0.00108 0.04101 0.01547 0.05481 -3.02910 D3 -3.06809 0.00113 0.04574 0.01229 0.05633 -3.01176 D4 0.11311 0.00112 0.07339 0.01088 0.08133 0.19444 D5 -0.00875 -0.00069 -0.00738 -0.01121 -0.01811 -0.02686 D6 3.14054 -0.00032 -0.00526 -0.01210 -0.01694 3.12360 D7 3.07305 -0.00105 -0.04237 -0.00695 -0.04950 3.02355 D8 -0.06084 -0.00067 -0.04025 -0.00784 -0.04833 -0.10917 D9 -2.36377 0.00323 -0.10799 0.01843 -0.09051 -2.45428 D10 -0.09260 -0.00075 -0.05756 -0.00828 -0.06659 -0.15920 D11 1.91772 0.00010 -0.09248 0.00987 -0.08272 1.83500 D12 0.83561 0.00347 -0.07419 0.01386 -0.06171 0.77390 D13 3.10678 -0.00052 -0.02376 -0.01285 -0.03779 3.06899 D14 -1.16608 0.00033 -0.05869 0.00530 -0.05391 -1.22000 D15 -0.01268 -0.00075 -0.00838 -0.01039 -0.01830 -0.03098 D16 3.13975 -0.00039 -0.00616 -0.01197 -0.01774 3.12201 D17 3.08624 -0.00093 -0.03807 -0.00941 -0.04757 3.03867 D18 -0.04453 -0.00057 -0.03585 -0.01100 -0.04701 -0.09153 D19 -2.37893 0.00383 -0.09473 0.03747 -0.05819 -2.43712 D20 -0.07164 -0.00104 -0.04885 -0.00982 -0.05941 -0.13106 D21 1.87045 0.00141 -0.08884 0.03055 -0.05834 1.81211 D22 0.80399 0.00396 -0.06592 0.03621 -0.03105 0.77294 D23 3.11128 -0.00091 -0.02004 -0.01108 -0.03227 3.07900 D24 -1.22982 0.00154 -0.06004 0.02929 -0.03119 -1.26101 D25 -0.00207 0.00003 -0.00259 -0.00165 -0.00421 -0.00628 D26 -3.13578 0.00016 0.00010 -0.00206 -0.00202 -3.13780 D27 3.12876 -0.00032 -0.00471 -0.00011 -0.00466 3.12410 D28 -0.00495 -0.00019 -0.00202 -0.00052 -0.00247 -0.00743 D29 0.01140 0.00042 0.00856 0.00733 0.01586 0.02726 D30 -3.13913 0.00024 0.00515 0.00810 0.01322 -3.12591 D31 -3.13829 0.00029 0.00576 0.00783 0.01359 -3.12469 D32 -0.00563 0.00012 0.00234 0.00859 0.01095 0.00532 D33 -0.00599 -0.00004 -0.00360 -0.00085 -0.00445 -0.01044 D34 3.12795 -0.00041 -0.00565 0.00001 -0.00552 3.12243 D35 -3.13888 0.00015 -0.00031 -0.00152 -0.00190 -3.14078 D36 -0.00494 -0.00022 -0.00236 -0.00066 -0.00297 -0.00791 D37 0.04098 0.00041 0.02337 0.00218 0.02685 0.06783 D38 -1.90091 0.00104 0.04620 -0.04617 -0.00070 -1.90161 D39 2.29989 -0.00191 0.08398 -0.02088 0.06391 2.36380 D40 0.35799 -0.00129 0.10681 -0.06923 0.03636 0.39436 D41 -1.95961 -0.00277 0.06310 -0.01894 0.04512 -1.91449 D42 2.38167 -0.00215 0.08593 -0.06729 0.01757 2.39925 D43 0.01373 0.00041 0.01202 0.00428 0.01754 0.03126 D44 -1.98717 0.00267 0.04962 -0.02613 0.02354 -1.96363 D45 2.29421 -0.00211 0.07314 -0.02834 0.04496 2.33917 D46 0.29331 0.00015 0.11074 -0.05876 0.05096 0.34427 D47 -1.95945 -0.00357 0.05016 -0.02634 0.02439 -1.93506 D48 2.32284 -0.00131 0.08776 -0.05676 0.03039 2.35323 Item Value Threshold Converged? Maximum Force 0.038865 0.000450 NO RMS Force 0.007321 0.000300 NO Maximum Displacement 0.257417 0.001800 NO RMS Displacement 0.064266 0.001200 NO Predicted change in Energy=-6.491276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.850918 -4.499540 -0.002171 2 6 0 -4.426009 -4.492064 -0.005344 3 6 0 -3.739277 -3.291547 0.022880 4 6 0 -4.460371 -2.069510 0.016763 5 6 0 -5.846325 -2.077609 -0.024848 6 6 0 -6.552878 -3.308150 -0.028145 7 6 0 -6.459317 -5.846280 0.140751 8 6 0 -3.803577 -5.829746 -0.127004 9 1 0 -2.647988 -3.269718 0.039193 10 1 0 -3.899392 -1.134697 0.035748 11 1 0 -6.418386 -1.149620 -0.044837 12 1 0 -7.644315 -3.298682 -0.042906 13 1 0 -7.352781 -6.031072 -0.469652 14 1 0 -2.922813 -6.014279 0.488498 15 16 0 -5.159322 -7.068786 -0.003557 16 1 0 -6.843902 -5.900012 1.205595 17 1 0 -3.435994 -5.916572 -1.194894 18 8 0 -5.118875 -7.887691 1.191222 19 8 0 -5.207000 -7.831456 -1.235247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424932 0.000000 3 C 2.432879 1.383343 0.000000 4 C 2.799826 2.422898 1.418939 0.000000 5 C 2.422042 2.801298 2.432195 1.386602 0.000000 6 C 1.383053 2.434285 2.814113 2.432043 1.418964 7 C 1.484683 2.447363 3.733520 4.274944 3.821788 8 C 2.444716 1.480411 2.543434 3.819872 4.273381 9 H 3.431171 2.158118 1.091630 2.173876 3.413881 10 H 3.889995 3.398665 2.162823 1.090382 2.164094 11 H 3.397912 3.891408 3.430752 2.164213 1.090329 12 H 2.158702 3.432646 3.905598 3.413492 2.173503 13 H 2.195386 3.339179 4.561249 4.929159 4.254072 14 H 3.333014 2.195590 2.880396 4.260025 4.930295 15 S 2.660701 2.679038 4.035438 5.047940 5.038280 16 H 2.099057 3.048753 4.223932 4.665543 4.137622 17 H 3.043423 2.103421 2.909589 4.161411 4.681488 18 O 3.666011 3.666349 4.938912 5.971952 5.980389 19 O 3.610647 3.643371 4.934356 5.943485 5.914436 6 7 8 9 10 6 C 0.000000 7 C 2.545464 0.000000 8 C 3.731874 2.669255 0.000000 9 H 3.905660 4.601653 2.813672 0.000000 10 H 3.430593 5.363139 4.698846 2.474740 0.000000 11 H 2.162780 4.700504 5.361675 4.326405 2.520327 12 H 1.091578 2.815707 4.600503 4.997086 4.325907 13 H 2.872120 1.097733 3.571385 5.478966 6.012970 14 H 4.557129 3.557528 1.090248 2.794641 4.996900 15 S 4.010610 1.790344 1.840789 4.554288 6.066496 16 H 2.885232 1.133439 3.320292 5.087695 5.722492 17 H 4.228491 3.305959 1.132715 3.024856 4.959389 18 O 4.951305 2.658502 2.775403 5.362660 6.958820 19 O 4.871220 2.720771 2.684147 5.383512 6.940595 11 12 13 14 15 11 H 0.000000 12 H 2.474141 0.000000 13 H 4.988199 2.780837 0.000000 14 H 6.014015 5.472607 4.532433 0.000000 15 S 6.051733 4.515575 2.470902 2.521125 0.000000 16 H 4.930606 2.994383 1.755730 3.987759 2.380313 17 H 5.739435 5.088259 3.985010 1.762586 2.390970 18 O 6.972673 5.381442 3.346023 2.970888 1.449047 19 O 6.894307 5.282823 2.903772 3.389829 1.449483 16 17 18 19 16 H 0.000000 17 H 4.168508 0.000000 18 O 2.631880 3.522917 0.000000 19 O 3.516765 2.608616 2.428720 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 0.725798 -0.703671 0.024511 2 6 0 0.738466 0.720274 -0.026975 3 6 0 1.941488 1.401059 -0.080904 4 6 0 3.160887 0.676304 -0.046501 5 6 0 3.147721 -0.706996 0.048240 6 6 0 1.914613 -1.408434 0.078006 7 6 0 -0.623096 -1.312216 -0.095660 8 6 0 -0.596985 1.351763 0.070032 9 1 0 1.967299 2.490833 -0.139056 10 1 0 4.097745 1.232747 -0.086511 11 1 0 4.073612 -1.281231 0.090636 12 1 0 1.920098 -2.498529 0.134629 13 1 0 -0.811371 -2.180930 0.548473 14 1 0 -0.778076 2.208930 -0.578899 15 16 0 -1.840910 -0.003216 -0.001955 16 1 0 -0.677830 -1.737170 -1.144995 17 1 0 -0.682870 1.760354 1.122990 18 8 0 -2.659215 -0.005663 -1.197826 19 8 0 -2.604211 -0.000843 1.230266 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5778559 0.6533045 0.5822634 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 339.4274945434 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999372 -0.035399 0.001187 -0.000523 Ang= -4.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920062703797E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9973 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 0.002649275 -0.001782449 -0.000061358 2 6 -0.002323298 -0.001733906 0.001285558 3 6 0.000100812 0.009655448 -0.000719280 4 6 0.005391656 -0.007148579 -0.000126516 5 6 -0.005298229 -0.007181655 0.000104770 6 6 -0.000329061 0.009529331 0.000144571 7 6 -0.001340346 -0.010050394 0.016907857 8 6 -0.012400879 -0.021408959 -0.018624970 9 1 -0.001847866 -0.000202754 0.000006562 10 1 -0.001573443 -0.000317012 0.000121063 11 1 0.001585787 -0.000307298 -0.000111399 12 1 0.001862630 -0.000185498 0.000047973 13 1 0.001172074 0.000436066 -0.004378614 14 1 -0.000875751 -0.000467657 0.005102546 15 16 0.011481397 0.011515416 -0.001689068 16 1 -0.003115062 -0.001273209 -0.006014789 17 1 0.003983045 -0.000258451 0.007211385 18 8 0.002287516 0.010986664 0.002048257 19 8 -0.001410258 0.010194896 -0.001254548 ------------------------------------------------------------------- Cartesian Forces: Max 0.021408959 RMS 0.006479084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023504386 RMS 0.004176949 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -8.27D-03 DEPred=-6.49D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 3.4446D+00 1.1005D+00 Trust test= 1.27D+00 RLast= 3.67D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01382 0.01625 0.01809 0.02087 0.02124 Eigenvalues --- 0.02137 0.02189 0.02216 0.02240 0.03064 Eigenvalues --- 0.03475 0.03780 0.04548 0.06576 0.07201 Eigenvalues --- 0.07650 0.08309 0.10161 0.10934 0.11515 Eigenvalues --- 0.12439 0.14784 0.15999 0.15999 0.16108 Eigenvalues --- 0.16223 0.20681 0.21998 0.22809 0.24018 Eigenvalues --- 0.24570 0.27146 0.33213 0.33654 0.33804 Eigenvalues --- 0.34069 0.34971 0.35296 0.37124 0.37231 Eigenvalues --- 0.37247 0.38744 0.40006 0.41910 0.45465 Eigenvalues --- 0.47138 0.47664 0.49760 0.56989 0.78528 Eigenvalues --- 1.12326 RFO step: Lambda=-7.06407151D-03 EMin= 1.38157007D-02 Quartic linear search produced a step of 0.34577. Iteration 1 RMS(Cart)= 0.03559225 RMS(Int)= 0.00099312 Iteration 2 RMS(Cart)= 0.00103912 RMS(Int)= 0.00043714 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00043714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69273 0.00225 0.00580 0.00862 0.01358 2.70631 R2 2.61359 0.00215 -0.00248 0.00061 -0.00192 2.61167 R3 2.80564 0.00128 0.00030 0.01470 0.01465 2.82030 R4 2.61414 0.00230 -0.00253 0.00094 -0.00162 2.61252 R5 2.79757 0.00283 -0.00115 0.01499 0.01358 2.81115 R6 2.68141 -0.00783 0.00118 -0.00971 -0.00848 2.67293 R7 2.06288 -0.00185 -0.00570 0.00344 -0.00226 2.06062 R8 2.62030 0.00098 -0.00696 0.00780 0.00092 2.62122 R9 2.06052 -0.00108 -0.00036 0.00065 0.00030 2.06082 R10 2.68145 -0.00791 0.00120 -0.00974 -0.00850 2.67295 R11 2.06042 -0.00109 -0.00038 0.00057 0.00019 2.06061 R12 2.06278 -0.00186 -0.00571 0.00334 -0.00236 2.06042 R13 2.07441 0.00141 -0.00808 0.01796 0.00987 2.08429 R14 3.38326 -0.00805 -0.03036 -0.03932 -0.06916 3.31410 R15 2.14189 -0.00453 -0.00224 -0.00087 -0.00311 2.13878 R16 2.06027 0.00225 -0.00836 0.02074 0.01238 2.07265 R17 3.47859 -0.02350 -0.02564 -0.05437 -0.07941 3.39917 R18 2.14052 -0.00549 -0.00322 -0.00473 -0.00795 2.13257 R19 2.73830 -0.00446 -0.00665 0.00444 -0.00221 2.73609 R20 2.73913 -0.00425 -0.00616 0.00183 -0.00433 2.73480 A1 2.09783 -0.00027 0.00177 -0.00112 0.00070 2.09854 A2 1.99847 -0.00036 -0.01057 0.01065 -0.00074 1.99773 A3 2.18366 0.00064 0.00818 -0.00863 0.00019 2.18385 A4 2.09547 -0.00099 0.00143 -0.00241 -0.00098 2.09449 A5 1.99971 0.00092 -0.01083 0.01065 -0.00080 1.99891 A6 2.18600 0.00007 0.00895 -0.00785 0.00163 2.18763 A7 2.08868 -0.00113 -0.00524 0.00069 -0.00474 2.08393 A8 2.11056 0.00040 0.00542 -0.00568 -0.00016 2.11040 A9 2.08389 0.00073 -0.00018 0.00495 0.00486 2.08875 A10 2.09792 0.00192 0.00361 0.00099 0.00454 2.10246 A11 2.06784 0.00026 -0.00259 0.00546 0.00290 2.07074 A12 2.11738 -0.00218 -0.00103 -0.00647 -0.00746 2.10992 A13 2.09768 0.00180 0.00352 0.00081 0.00425 2.10193 A14 2.11765 -0.00212 -0.00097 -0.00636 -0.00730 2.11035 A15 2.06780 0.00032 -0.00256 0.00554 0.00302 2.07082 A16 2.08779 -0.00136 -0.00538 0.00025 -0.00535 2.08244 A17 2.11204 0.00051 0.00571 -0.00535 0.00046 2.11250 A18 2.08332 0.00085 -0.00033 0.00507 0.00484 2.08816 A19 2.01828 0.00149 0.00492 -0.01366 -0.00969 2.00859 A20 1.89028 -0.00813 0.00942 -0.04430 -0.03519 1.85509 A21 1.84677 0.00409 -0.00699 0.03396 0.02765 1.87442 A22 2.01665 0.00218 -0.00306 -0.00180 -0.00604 2.01061 A23 1.81137 -0.00155 -0.00064 -0.01265 -0.01325 1.79811 A24 1.86474 0.00297 -0.00576 0.05216 0.04689 1.91163 A25 2.03332 0.00067 0.00703 -0.01240 -0.00716 2.02616 A26 1.86820 -0.00503 0.00888 -0.03939 -0.03104 1.83716 A27 1.85790 0.00319 -0.00486 0.03489 0.03052 1.88843 A28 2.02996 0.00021 -0.01040 -0.01737 -0.02885 2.00111 A29 1.83083 -0.00156 -0.00052 -0.01609 -0.01615 1.81468 A30 1.82413 0.00353 -0.00126 0.06810 0.06709 1.89122 A31 1.65146 0.01245 -0.00079 0.06226 0.06224 1.71370 A32 1.98656 -0.01002 -0.01829 -0.00572 -0.02498 1.96158 A33 1.99888 -0.01124 -0.03876 -0.02220 -0.06113 1.93775 A34 1.98690 0.01557 0.02723 0.01279 0.04012 2.02702 A35 3.97347 0.00555 0.00894 0.00706 0.01514 3.98860 A36 3.98578 0.00433 -0.01153 -0.00941 -0.02101 3.96477 A37 4.06753 0.00144 -0.02150 0.02667 0.00567 4.07321 A38 4.08394 0.00208 -0.01073 0.03328 0.02425 4.10820 D1 0.04789 0.00115 0.01031 0.02065 0.03094 0.07883 D2 -3.02910 0.00120 0.01895 0.01462 0.03318 -2.99592 D3 -3.01176 0.00106 0.01948 0.00965 0.02886 -2.98290 D4 0.19444 0.00110 0.02812 0.00362 0.03109 0.22553 D5 -0.02686 -0.00077 -0.00626 -0.01430 -0.02043 -0.04730 D6 3.12360 -0.00032 -0.00586 -0.00957 -0.01533 3.10827 D7 3.02355 -0.00072 -0.01711 -0.00105 -0.01816 3.00540 D8 -0.10917 -0.00027 -0.01671 0.00368 -0.01305 -0.12223 D9 -2.45428 0.00313 -0.03130 0.05880 0.02717 -2.42711 D10 -0.15920 -0.00011 -0.02303 0.00308 -0.01999 -0.17919 D11 1.83500 0.00158 -0.02860 0.05932 0.03066 1.86566 D12 0.77390 0.00308 -0.02134 0.04669 0.02495 0.79886 D13 3.06899 -0.00016 -0.01307 -0.00902 -0.02222 3.04677 D14 -1.22000 0.00153 -0.01864 0.04721 0.02843 -1.19157 D15 -0.03098 -0.00076 -0.00633 -0.01319 -0.01942 -0.05040 D16 3.12201 -0.00032 -0.00613 -0.00905 -0.01512 3.10689 D17 3.03867 -0.00078 -0.01645 -0.00572 -0.02202 3.01664 D18 -0.09153 -0.00034 -0.01625 -0.00157 -0.01772 -0.10926 D19 -2.43712 0.00321 -0.02012 0.07081 0.05062 -2.38650 D20 -0.13106 -0.00069 -0.02054 -0.00184 -0.02217 -0.15323 D21 1.81211 0.00253 -0.02017 0.07365 0.05369 1.86581 D22 0.77294 0.00329 -0.01074 0.06413 0.05311 0.82605 D23 3.07900 -0.00060 -0.01116 -0.00852 -0.01968 3.05932 D24 -1.26101 0.00262 -0.01079 0.06697 0.05618 -1.20483 D25 -0.00628 0.00004 -0.00146 -0.00019 -0.00157 -0.00785 D26 -3.13780 0.00022 -0.00070 0.00131 0.00065 -3.13715 D27 3.12410 -0.00040 -0.00161 -0.00434 -0.00585 3.11825 D28 -0.00743 -0.00022 -0.00085 -0.00284 -0.00363 -0.01105 D29 0.02726 0.00041 0.00549 0.00659 0.01210 0.03936 D30 -3.12591 0.00022 0.00457 0.00538 0.00996 -3.11595 D31 -3.12469 0.00024 0.00470 0.00513 0.00989 -3.11480 D32 0.00532 0.00006 0.00378 0.00391 0.00775 0.01307 D33 -0.01044 0.00003 -0.00154 0.00087 -0.00066 -0.01110 D34 3.12243 -0.00042 -0.00191 -0.00384 -0.00571 3.11671 D35 -3.14078 0.00022 -0.00066 0.00213 0.00150 -3.13929 D36 -0.00791 -0.00022 -0.00103 -0.00258 -0.00356 -0.01147 D37 0.06783 0.00005 0.00928 -0.00324 0.00642 0.07426 D38 -1.90161 0.00121 -0.00024 -0.01350 -0.01379 -1.91540 D39 2.36380 -0.00355 0.02210 -0.06529 -0.04280 2.32100 D40 0.39436 -0.00240 0.01257 -0.07554 -0.06302 0.33134 D41 -1.91449 -0.00228 0.01560 -0.04717 -0.03112 -1.94561 D42 2.39925 -0.00113 0.00608 -0.05742 -0.05133 2.34791 D43 0.03126 0.00024 0.00606 0.00204 0.00812 0.03938 D44 -1.96363 0.00200 0.00814 0.00177 0.01020 -1.95343 D45 2.33917 -0.00338 0.01555 -0.06769 -0.05151 2.28765 D46 0.34427 -0.00162 0.01762 -0.06796 -0.04943 0.29484 D47 -1.93506 -0.00284 0.00843 -0.05103 -0.04267 -1.97773 D48 2.35323 -0.00108 0.01051 -0.05130 -0.04058 2.31264 Item Value Threshold Converged? Maximum Force 0.023504 0.000450 NO RMS Force 0.004177 0.000300 NO Maximum Displacement 0.187639 0.001800 NO RMS Displacement 0.035619 0.001200 NO Predicted change in Energy=-4.391618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.856443 -4.506424 0.001096 2 6 0 -4.424388 -4.500969 -0.011304 3 6 0 -3.737189 -3.302159 0.032094 4 6 0 -4.460430 -2.086608 0.026481 5 6 0 -5.846295 -2.093170 -0.031435 6 6 0 -6.557316 -3.315920 -0.037728 7 6 0 -6.467887 -5.857882 0.165605 8 6 0 -3.802975 -5.844057 -0.162653 9 1 0 -2.647207 -3.281735 0.055815 10 1 0 -3.905783 -1.148139 0.056779 11 1 0 -6.410223 -1.160326 -0.060123 12 1 0 -7.647369 -3.305764 -0.059978 13 1 0 -7.353153 -6.050312 -0.463514 14 1 0 -2.943692 -6.053826 0.485881 15 16 0 -5.160920 -7.013880 -0.010820 16 1 0 -6.884396 -5.915205 1.216408 17 1 0 -3.381808 -5.921915 -1.206724 18 8 0 -5.045620 -7.788397 1.207038 19 8 0 -5.256344 -7.770344 -1.240872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432120 0.000000 3 C 2.437714 1.382486 0.000000 4 C 2.793744 2.414925 1.414452 0.000000 5 C 2.413495 2.796377 2.431876 1.387090 0.000000 6 C 1.382038 2.440169 2.821025 2.431514 1.414465 7 C 1.492436 2.459349 3.742492 4.274546 3.820767 8 C 2.456178 1.487598 2.550196 3.819220 4.273351 9 H 3.435412 2.156248 1.090432 2.171858 3.413864 10 H 3.884102 3.393383 2.160749 1.090539 2.160197 11 H 3.392166 3.886621 3.426524 2.160368 1.090429 12 H 2.157018 3.437803 3.911265 3.413267 2.171420 13 H 2.199907 3.344043 4.568715 4.931418 4.256323 14 H 3.333705 2.202503 2.899523 4.272045 4.937562 15 S 2.602159 2.618626 3.975641 4.976956 4.968255 16 H 2.125638 3.091761 4.258582 4.685050 4.152435 17 H 3.096169 2.129575 2.919604 4.170588 4.702584 18 O 3.589300 3.560543 4.818590 5.852056 5.883069 19 O 3.543414 3.590655 4.888041 5.877459 5.834475 6 7 8 9 10 6 C 0.000000 7 C 2.551648 0.000000 8 C 3.740785 2.685088 0.000000 9 H 3.911378 4.609358 2.819401 0.000000 10 H 3.426199 5.362639 4.702166 2.477144 0.000000 11 H 2.160723 4.703330 5.361492 4.321355 2.507197 12 H 1.090327 2.820526 4.607910 5.001560 4.320699 13 H 2.879504 1.102958 3.568868 5.484582 6.015510 14 H 4.563833 3.544139 1.096799 2.820878 5.017520 15 S 3.952917 1.753744 1.798764 4.500233 5.998904 16 H 2.904500 1.131792 3.376689 5.122101 5.739494 17 H 4.271020 3.378057 1.128507 3.017316 4.965876 18 O 4.882387 2.614251 2.683408 5.233326 6.834862 19 O 4.793952 2.665244 2.642994 5.351318 6.881970 11 12 13 14 15 11 H 0.000000 12 H 2.476577 0.000000 13 H 4.996379 2.789614 0.000000 14 H 6.021736 5.474886 4.510511 0.000000 15 S 5.985590 4.464859 2.437064 2.466681 0.000000 16 H 4.946033 3.003409 1.749321 4.010241 2.384019 17 H 5.758361 5.133642 4.042329 1.753356 2.405787 18 O 6.884705 5.335580 3.337123 2.819025 1.447877 19 O 6.813072 5.200383 2.821242 3.358045 1.447194 16 17 18 19 16 H 0.000000 17 H 4.259077 0.000000 18 O 2.624887 3.475380 0.000000 19 O 3.482861 2.632820 2.457029 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 0.703393 -0.708957 0.011446 2 6 0 0.711342 0.722962 -0.011205 3 6 0 1.911425 1.406835 -0.069381 4 6 0 3.125694 0.681865 -0.044006 5 6 0 3.116604 -0.702153 0.047806 6 6 0 1.892598 -1.410709 0.069431 7 6 0 -0.648863 -1.321926 -0.140336 8 6 0 -0.630902 1.350195 0.122611 9 1 0 1.933802 2.495874 -0.119742 10 1 0 4.065184 1.233995 -0.086283 11 1 0 4.048408 -1.266808 0.091871 12 1 0 1.900804 -2.499906 0.118375 13 1 0 -0.843885 -2.191194 0.509939 14 1 0 -0.838091 2.193702 -0.547118 15 16 0 -1.802855 -0.009052 0.002084 16 1 0 -0.705182 -1.763939 -1.180724 17 1 0 -0.709745 1.796930 1.155926 18 8 0 -2.575155 0.077725 -1.219542 19 8 0 -2.561516 -0.073036 1.232819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5483826 0.6720481 0.5972025 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 340.7423053686 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.012435 0.000911 -0.000578 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.972231496675E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9972 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 0.004964903 -0.003863994 0.002091322 2 6 -0.004718440 -0.003494184 -0.001118736 3 6 0.000564615 0.006498325 -0.001334196 4 6 0.004059898 -0.003157814 -0.000003336 5 6 -0.003993443 -0.003166630 -0.000018182 6 6 -0.000670733 0.006517271 0.000905538 7 6 -0.007614976 0.005407457 0.010875977 8 6 -0.006712662 -0.005801428 -0.012170677 9 1 -0.001071727 -0.000132091 -0.000102449 10 1 -0.001121626 -0.000189531 0.000082202 11 1 0.001131532 -0.000170673 -0.000079755 12 1 0.001085977 -0.000141086 0.000151531 13 1 0.001061137 0.001204441 -0.003244848 14 1 -0.000506752 0.001094656 0.003827900 15 16 0.014676873 -0.008032062 -0.000146411 16 1 -0.000879231 -0.000553087 -0.005618267 17 1 0.001210969 -0.000034609 0.006101687 18 8 0.000721445 0.003701500 0.002441240 19 8 -0.002187758 0.004313540 -0.002640540 ------------------------------------------------------------------- Cartesian Forces: Max 0.014676873 RMS 0.004370157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008368631 RMS 0.002048773 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 DE= -5.22D-03 DEPred=-4.39D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 3.4446D+00 8.3370D-01 Trust test= 1.19D+00 RLast= 2.78D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01393 0.01624 0.01798 0.02086 0.02125 Eigenvalues --- 0.02136 0.02189 0.02221 0.02240 0.03081 Eigenvalues --- 0.03150 0.03774 0.04566 0.06802 0.07158 Eigenvalues --- 0.07901 0.08232 0.10078 0.10792 0.11233 Eigenvalues --- 0.12157 0.15579 0.15998 0.15999 0.16119 Eigenvalues --- 0.17118 0.21618 0.21997 0.22835 0.23636 Eigenvalues --- 0.23960 0.24580 0.33214 0.33654 0.33804 Eigenvalues --- 0.34067 0.34880 0.35279 0.37116 0.37231 Eigenvalues --- 0.37278 0.38542 0.39951 0.41930 0.44914 Eigenvalues --- 0.47176 0.47664 0.49097 0.57681 0.78358 Eigenvalues --- 1.11849 RFO step: Lambda=-3.61413650D-03 EMin= 1.39292532D-02 Quartic linear search produced a step of 0.30711. Iteration 1 RMS(Cart)= 0.04468629 RMS(Int)= 0.00170062 Iteration 2 RMS(Cart)= 0.00159239 RMS(Int)= 0.00044663 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00044663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70631 -0.00298 0.00417 -0.01852 -0.01466 2.69165 R2 2.61167 0.00336 -0.00059 0.01658 0.01600 2.62767 R3 2.82030 -0.00114 0.00450 -0.00635 -0.00208 2.81822 R4 2.61252 0.00339 -0.00050 0.01647 0.01599 2.62851 R5 2.81115 0.00041 0.00417 -0.00542 -0.00132 2.80983 R6 2.67293 -0.00391 -0.00260 -0.01852 -0.02113 2.65179 R7 2.06062 -0.00108 -0.00070 -0.00526 -0.00596 2.05466 R8 2.62122 0.00086 0.00028 0.00959 0.00984 2.63106 R9 2.06082 -0.00073 0.00009 -0.00132 -0.00123 2.05959 R10 2.67295 -0.00392 -0.00261 -0.01835 -0.02097 2.65198 R11 2.06061 -0.00073 0.00006 -0.00133 -0.00127 2.05934 R12 2.06042 -0.00109 -0.00073 -0.00532 -0.00605 2.05437 R13 2.08429 0.00079 0.00303 -0.00692 -0.00389 2.08040 R14 3.31410 0.00837 -0.02124 0.03807 0.01703 3.33113 R15 2.13878 -0.00486 -0.00096 -0.02758 -0.02853 2.11024 R16 2.07265 0.00166 0.00380 -0.00324 0.00056 2.07321 R17 3.39917 -0.00750 -0.02439 0.01602 -0.00805 3.39112 R18 2.13257 -0.00519 -0.00244 -0.02894 -0.03138 2.10119 R19 2.73609 0.00013 -0.00068 -0.00504 -0.00572 2.73037 R20 2.73480 0.00013 -0.00133 -0.00548 -0.00681 2.72799 A1 2.09854 -0.00016 0.00022 -0.00043 -0.00023 2.09830 A2 1.99773 0.00028 -0.00023 0.00977 0.00931 2.00703 A3 2.18385 -0.00008 0.00006 -0.00741 -0.00742 2.17644 A4 2.09449 -0.00062 -0.00030 -0.00037 -0.00071 2.09378 A5 1.99891 0.00145 -0.00025 0.00967 0.00941 2.00832 A6 2.18763 -0.00082 0.00050 -0.00810 -0.00770 2.17993 A7 2.08393 0.00008 -0.00146 -0.00021 -0.00166 2.08227 A8 2.11040 -0.00016 -0.00005 -0.00821 -0.00827 2.10213 A9 2.08875 0.00008 0.00149 0.00854 0.01001 2.09876 A10 2.10246 0.00043 0.00139 0.00102 0.00238 2.10485 A11 2.07074 0.00068 0.00089 0.01315 0.01405 2.08479 A12 2.10992 -0.00111 -0.00229 -0.01411 -0.01639 2.09353 A13 2.10193 0.00035 0.00131 0.00103 0.00230 2.10423 A14 2.11035 -0.00108 -0.00224 -0.01419 -0.01642 2.09394 A15 2.07082 0.00073 0.00093 0.01323 0.01417 2.08499 A16 2.08244 -0.00010 -0.00164 -0.00029 -0.00193 2.08051 A17 2.11250 -0.00009 0.00014 -0.00831 -0.00818 2.10432 A18 2.08816 0.00019 0.00149 0.00869 0.01017 2.09833 A19 2.00859 -0.00088 -0.00298 -0.02362 -0.02806 1.98054 A20 1.85509 -0.00234 -0.01081 0.00037 -0.01111 1.84399 A21 1.87442 0.00186 0.00849 0.02242 0.03107 1.90549 A22 2.01061 0.00104 -0.00186 -0.02932 -0.03261 1.97801 A23 1.79811 -0.00032 -0.00407 0.03034 0.02681 1.82492 A24 1.91163 0.00099 0.01440 0.00552 0.02007 1.93170 A25 2.02616 -0.00200 -0.00220 -0.02800 -0.03229 1.99387 A26 1.83716 0.00056 -0.00953 0.00508 -0.00534 1.83182 A27 1.88843 0.00098 0.00937 0.02148 0.03063 1.91906 A28 2.00111 -0.00017 -0.00886 -0.03468 -0.04510 1.95601 A29 1.81468 -0.00010 -0.00496 0.02687 0.02294 1.83762 A30 1.89122 0.00099 0.02060 0.01530 0.03572 1.92695 A31 1.71370 0.00019 0.01911 -0.01395 0.00591 1.71961 A32 1.96158 -0.00533 -0.00767 -0.05662 -0.06452 1.89707 A33 1.93775 -0.00396 -0.01877 -0.04882 -0.06767 1.87008 A34 2.02702 0.00718 0.01232 0.02954 0.04211 2.06913 A35 3.98860 0.00185 0.00465 -0.02708 -0.02240 3.96620 A36 3.96477 0.00322 -0.00645 -0.01928 -0.02556 3.93921 A37 4.07321 -0.00176 0.00174 -0.02652 -0.02420 4.04900 A38 4.10820 -0.00280 0.00745 -0.04187 -0.03361 4.07459 D1 0.07883 0.00015 0.00950 -0.01156 -0.00206 0.07677 D2 -2.99592 -0.00004 0.01019 -0.02972 -0.01972 -3.01564 D3 -2.98290 -0.00031 0.00886 -0.03619 -0.02752 -3.01041 D4 0.22553 -0.00050 0.00955 -0.05435 -0.04517 0.18036 D5 -0.04730 -0.00017 -0.00628 0.00624 0.00000 -0.04729 D6 3.10827 -0.00015 -0.00471 -0.00180 -0.00646 3.10181 D7 3.00540 0.00037 -0.00558 0.03454 0.02892 3.03431 D8 -0.12223 0.00038 -0.00401 0.02650 0.02246 -0.09977 D9 -2.42711 0.00200 0.00835 0.09915 0.10700 -2.32010 D10 -0.17919 0.00078 -0.00614 0.04256 0.03653 -0.14266 D11 1.86566 0.00166 0.00942 0.06010 0.06965 1.93531 D12 0.79886 0.00151 0.00766 0.07269 0.07982 0.87868 D13 3.04677 0.00029 -0.00682 0.01610 0.00935 3.05612 D14 -1.19157 0.00117 0.00873 0.03364 0.04247 -1.14910 D15 -0.05040 -0.00011 -0.00597 0.00797 0.00202 -0.04838 D16 3.10689 -0.00010 -0.00464 -0.00077 -0.00538 3.10151 D17 3.01664 0.00020 -0.00676 0.02899 0.02225 3.03889 D18 -0.10926 0.00020 -0.00544 0.02025 0.01485 -0.09441 D19 -2.38650 0.00147 0.01555 0.10085 0.11589 -2.27061 D20 -0.15323 0.00025 -0.00681 0.03857 0.03196 -0.12127 D21 1.86581 0.00211 0.01649 0.06857 0.08543 1.95124 D22 0.82605 0.00125 0.01631 0.08118 0.09689 0.92294 D23 3.05932 0.00003 -0.00604 0.01890 0.01296 3.07228 D24 -1.20483 0.00190 0.01725 0.04890 0.06642 -1.13840 D25 -0.00785 -0.00001 -0.00048 0.00030 -0.00017 -0.00802 D26 -3.13715 -0.00002 0.00020 -0.00491 -0.00476 3.14128 D27 3.11825 -0.00001 -0.00180 0.00878 0.00705 3.12530 D28 -0.01105 -0.00003 -0.00111 0.00357 0.00246 -0.00859 D29 0.03936 0.00004 0.00372 -0.00555 -0.00182 0.03754 D30 -3.11595 0.00009 0.00306 0.00086 0.00389 -3.11206 D31 -3.11480 0.00006 0.00304 -0.00003 0.00301 -3.11179 D32 0.01307 0.00011 0.00238 0.00638 0.00872 0.02179 D33 -0.01110 0.00004 -0.00020 0.00206 0.00184 -0.00927 D34 3.11671 0.00002 -0.00176 0.00985 0.00813 3.12484 D35 -3.13929 0.00000 0.00046 -0.00399 -0.00360 3.14030 D36 -0.01147 -0.00002 -0.00109 0.00380 0.00269 -0.00878 D37 0.07426 -0.00041 0.00197 -0.01701 -0.01496 0.05930 D38 -1.91540 0.00096 -0.00424 -0.04012 -0.04479 -1.96019 D39 2.32100 -0.00276 -0.01315 -0.07032 -0.08267 2.23832 D40 0.33134 -0.00138 -0.01935 -0.09343 -0.11250 0.21883 D41 -1.94561 -0.00183 -0.00956 -0.04620 -0.05560 -2.00121 D42 2.34791 -0.00046 -0.01577 -0.06931 -0.08543 2.26249 D43 0.03938 -0.00007 0.00249 -0.01173 -0.00921 0.03017 D44 -1.95343 0.00087 0.00313 -0.03035 -0.02763 -1.98106 D45 2.28765 -0.00237 -0.01582 -0.06937 -0.08398 2.20367 D46 0.29484 -0.00143 -0.01518 -0.08800 -0.10241 0.19244 D47 -1.97773 -0.00193 -0.01310 -0.04602 -0.05928 -2.03701 D48 2.31264 -0.00099 -0.01246 -0.06465 -0.07771 2.23494 Item Value Threshold Converged? Maximum Force 0.008369 0.000450 NO RMS Force 0.002049 0.000300 NO Maximum Displacement 0.185367 0.001800 NO RMS Displacement 0.044637 0.001200 NO Predicted change in Energy=-2.431028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.853950 -4.510726 0.018511 2 6 0 -4.430279 -4.506795 -0.025629 3 6 0 -3.737752 -3.300774 -0.000126 4 6 0 -4.456931 -2.095851 0.010005 5 6 0 -5.848998 -2.101145 -0.014824 6 6 0 -6.558284 -3.312035 -0.005076 7 6 0 -6.476213 -5.858387 0.162318 8 6 0 -3.800562 -5.846660 -0.163785 9 1 0 -2.650536 -3.289795 0.004091 10 1 0 -3.916679 -1.149505 0.030280 11 1 0 -6.396764 -1.159267 -0.034530 12 1 0 -7.645401 -3.309530 -0.008851 13 1 0 -7.306530 -6.035120 -0.538621 14 1 0 -3.002662 -6.046372 0.562225 15 16 0 -5.156012 -7.013084 -0.013924 16 1 0 -6.940621 -5.941868 1.174425 17 1 0 -3.318686 -5.938389 -1.161634 18 8 0 -4.947529 -7.753598 1.209088 19 8 0 -5.345050 -7.748132 -1.241899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424360 0.000000 3 C 2.437749 1.390945 0.000000 4 C 2.789866 2.411354 1.403268 0.000000 5 C 2.409816 2.792854 2.428309 1.392299 0.000000 6 C 1.390505 2.440549 2.820559 2.427966 1.403366 7 C 1.491336 2.459263 3.750592 4.272865 3.813351 8 C 2.456492 1.486899 2.551913 3.811770 4.271669 9 H 3.428227 2.156260 1.087280 2.165317 3.412243 10 H 3.879557 3.396808 2.158912 1.089887 2.154417 11 H 3.395547 3.882407 3.414320 2.154559 1.089757 12 H 2.157063 3.430851 3.907669 3.411702 2.165016 13 H 2.178111 3.297236 4.528002 4.892755 4.227875 14 H 3.283851 2.180357 2.897395 4.245758 4.898921 15 S 2.598070 2.609274 3.974027 4.966736 4.960582 16 H 2.136623 3.130716 4.314315 4.724028 4.166186 17 H 3.139829 2.139067 2.912341 4.175337 4.737309 18 O 3.571456 3.511952 4.770052 5.804187 5.853276 19 O 3.511183 3.580836 4.889212 5.856987 5.800701 6 7 8 9 10 6 C 0.000000 7 C 2.553168 0.000000 8 C 3.748939 2.695476 0.000000 9 H 3.907822 4.610695 2.808612 0.000000 10 H 3.414069 5.361177 4.702596 2.486894 0.000000 11 H 2.159020 4.703912 5.359909 4.309857 2.480951 12 H 1.087126 2.809444 4.609102 4.994921 4.309363 13 H 2.873976 1.100898 3.530982 5.432277 5.973607 14 H 4.521159 3.501545 1.097095 2.834470 5.009760 15 S 3.957804 1.762759 1.794505 4.487830 5.993285 16 H 2.907477 1.116693 3.414651 5.177644 5.781007 17 H 4.327859 3.424796 1.111900 2.969914 4.971083 18 O 4.878136 2.650364 2.614713 5.162725 6.787215 19 O 4.762418 2.611989 2.676447 5.356273 6.870266 11 12 13 14 15 11 H 0.000000 12 H 2.486641 0.000000 13 H 4.985552 2.797201 0.000000 14 H 5.979953 5.419544 4.442440 0.000000 15 S 5.983901 4.462443 2.420010 2.429690 0.000000 16 H 4.962925 2.970868 1.754169 3.986632 2.396770 17 H 5.795252 5.192329 4.037376 1.755910 2.418258 18 O 6.865280 5.339629 3.401844 2.667501 1.444848 19 O 6.780633 5.149098 2.697483 3.411397 1.443590 16 17 18 19 16 H 0.000000 17 H 4.309942 0.000000 18 O 2.693694 3.401240 0.000000 19 O 3.412778 2.718044 2.483020 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 0.696818 -0.706794 -0.017549 2 6 0 0.701296 0.717193 0.014779 3 6 0 1.907684 1.408959 -0.013757 4 6 0 3.112301 0.689197 -0.015205 5 6 0 3.106320 -0.702613 0.021168 6 6 0 1.895133 -1.411430 0.014582 7 6 0 -0.650799 -1.329643 -0.159219 8 6 0 -0.638591 1.348618 0.144686 9 1 0 1.919166 2.496098 -0.026974 10 1 0 4.058935 1.228851 -0.037833 11 1 0 4.047903 -1.250607 0.047540 12 1 0 1.897137 -2.498479 0.027387 13 1 0 -0.829483 -2.154036 0.548189 14 1 0 -0.836309 2.140549 -0.588369 15 16 0 -1.805290 -0.007522 0.003458 16 1 0 -0.732215 -1.802402 -1.167621 17 1 0 -0.732344 1.838801 1.138292 18 8 0 -2.542959 0.191122 -1.222907 19 8 0 -2.543181 -0.186039 1.231301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5341751 0.6773289 0.6006094 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 341.1749483401 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.017782 0.000309 -0.000362 Ang= -2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996192522686E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9971 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 0.002769406 -0.000350733 0.001874292 2 6 -0.002952160 0.000804481 -0.001441942 3 6 0.000055414 -0.000368410 -0.001087213 4 6 0.001829017 0.001138054 0.000119077 5 6 -0.001827433 0.001074506 -0.000133646 6 6 0.000115979 -0.000215259 0.000891569 7 6 -0.001983880 0.003532887 0.007105403 8 6 -0.008111742 -0.004677906 -0.007107330 9 1 0.000634955 0.000087473 -0.000282540 10 1 0.000110904 -0.000077446 -0.000055498 11 1 -0.000112961 -0.000059975 0.000062693 12 1 -0.000631616 0.000040717 0.000312924 13 1 -0.002037275 0.000301030 -0.002839948 14 1 0.002912774 0.000716426 0.003251126 15 16 0.010345254 -0.000590066 0.000249185 16 1 -0.002205349 0.000042212 -0.001385667 17 1 0.002510700 0.000144291 0.000914424 18 8 -0.003003645 -0.001160274 0.002402623 19 8 0.001581658 -0.000382007 -0.002849531 ------------------------------------------------------------------- Cartesian Forces: Max 0.010345254 RMS 0.002715723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007050170 RMS 0.001444670 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -2.40D-03 DEPred=-2.43D-03 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 3.4446D+00 1.1857D+00 Trust test= 9.86D-01 RLast= 3.95D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01012 0.01619 0.01793 0.02085 0.02126 Eigenvalues --- 0.02133 0.02187 0.02219 0.02240 0.03054 Eigenvalues --- 0.03504 0.03778 0.04543 0.07037 0.07306 Eigenvalues --- 0.08155 0.08582 0.10525 0.10870 0.11600 Eigenvalues --- 0.12057 0.15794 0.16000 0.16000 0.16103 Eigenvalues --- 0.17563 0.21843 0.21997 0.22870 0.24025 Eigenvalues --- 0.24535 0.24759 0.33277 0.33654 0.33804 Eigenvalues --- 0.34070 0.35077 0.35320 0.36265 0.37236 Eigenvalues --- 0.37254 0.38637 0.39981 0.41935 0.44676 Eigenvalues --- 0.47186 0.47662 0.48949 0.57915 0.78835 Eigenvalues --- 1.09030 RFO step: Lambda=-1.95750613D-03 EMin= 1.01176345D-02 Quartic linear search produced a step of 0.11500. Iteration 1 RMS(Cart)= 0.04182791 RMS(Int)= 0.00092550 Iteration 2 RMS(Cart)= 0.00103100 RMS(Int)= 0.00018613 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00018613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69165 -0.00145 -0.00169 -0.01157 -0.01345 2.67820 R2 2.62767 0.00096 0.00184 0.00100 0.00284 2.63051 R3 2.81822 0.00048 -0.00024 0.00313 0.00281 2.82102 R4 2.62851 0.00098 0.00184 0.00096 0.00278 2.63129 R5 2.80983 0.00205 -0.00015 0.00544 0.00521 2.81504 R6 2.65179 0.00092 -0.00243 -0.00196 -0.00439 2.64740 R7 2.05466 0.00063 -0.00069 0.00422 0.00353 2.05819 R8 2.63106 0.00196 0.00113 0.00559 0.00675 2.63781 R9 2.05959 -0.00001 -0.00014 0.00034 0.00019 2.05978 R10 2.65198 0.00090 -0.00241 -0.00191 -0.00430 2.64767 R11 2.05934 0.00000 -0.00015 0.00038 0.00023 2.05958 R12 2.05437 0.00063 -0.00070 0.00418 0.00348 2.05785 R13 2.08040 0.00330 -0.00045 0.01367 0.01322 2.09361 R14 3.33113 0.00705 0.00196 0.00605 0.00814 3.33927 R15 2.11024 -0.00034 -0.00328 -0.00375 -0.00703 2.10321 R16 2.07321 0.00414 0.00006 0.01702 0.01708 2.09029 R17 3.39112 -0.00363 -0.00093 -0.01096 -0.01175 3.37937 R18 2.10119 0.00026 -0.00361 -0.00215 -0.00576 2.09543 R19 2.73037 0.00219 -0.00066 0.00690 0.00624 2.73661 R20 2.72799 0.00241 -0.00078 0.00648 0.00569 2.73368 A1 2.09830 0.00021 -0.00003 -0.00070 -0.00075 2.09756 A2 2.00703 0.00035 0.00107 0.00970 0.01026 2.01730 A3 2.17644 -0.00053 -0.00085 -0.00769 -0.00843 2.16800 A4 2.09378 0.00015 -0.00008 0.00048 0.00043 2.09421 A5 2.00832 0.00097 0.00108 0.00906 0.00970 2.01802 A6 2.17993 -0.00110 -0.00089 -0.00863 -0.00935 2.17058 A7 2.08227 0.00040 -0.00019 0.00389 0.00364 2.08591 A8 2.10213 -0.00012 -0.00095 -0.00419 -0.00512 2.09700 A9 2.09876 -0.00028 0.00115 0.00035 0.00152 2.10028 A10 2.10485 -0.00056 0.00027 -0.00356 -0.00331 2.10154 A11 2.08479 0.00014 0.00162 0.00315 0.00477 2.08956 A12 2.09353 0.00042 -0.00188 0.00044 -0.00144 2.09209 A13 2.10423 -0.00056 0.00026 -0.00330 -0.00306 2.10117 A14 2.09394 0.00041 -0.00189 0.00026 -0.00163 2.09231 A15 2.08499 0.00015 0.00163 0.00308 0.00471 2.08970 A16 2.08051 0.00038 -0.00022 0.00432 0.00405 2.08456 A17 2.10432 -0.00016 -0.00094 -0.00474 -0.00566 2.09866 A18 2.09833 -0.00022 0.00117 0.00046 0.00164 2.09997 A19 1.98054 -0.00084 -0.00323 -0.01647 -0.02008 1.96046 A20 1.84399 -0.00154 -0.00128 -0.01305 -0.01493 1.82905 A21 1.90549 0.00127 0.00357 0.02322 0.02689 1.93238 A22 1.97801 0.00114 -0.00375 -0.00431 -0.00867 1.96933 A23 1.82492 -0.00080 0.00308 -0.00986 -0.00654 1.81838 A24 1.93170 0.00091 0.00231 0.02357 0.02602 1.95771 A25 1.99387 -0.00173 -0.00371 -0.02156 -0.02560 1.96827 A26 1.83182 0.00031 -0.00061 -0.00944 -0.01071 1.82111 A27 1.91906 0.00057 0.00352 0.02027 0.02376 1.94282 A28 1.95601 0.00098 -0.00519 0.00019 -0.00558 1.95043 A29 1.83762 -0.00067 0.00264 -0.01290 -0.01001 1.82761 A30 1.92695 0.00063 0.00411 0.02635 0.03046 1.95740 A31 1.71961 0.00009 0.00068 0.01339 0.01419 1.73380 A32 1.89707 0.00301 -0.00742 0.01415 0.00680 1.90386 A33 1.87008 0.00452 -0.00778 0.02907 0.02130 1.89138 A34 2.06913 -0.00143 0.00484 -0.00790 -0.00297 2.06616 A35 3.96620 0.00158 -0.00258 0.00625 0.00382 3.97002 A36 3.93921 0.00310 -0.00294 0.02117 0.01833 3.95755 A37 4.04900 0.00247 -0.00278 0.02512 0.02244 4.07145 A38 4.07459 0.00134 -0.00386 0.01176 0.00793 4.08252 D1 0.07677 -0.00022 -0.00024 -0.01739 -0.01768 0.05909 D2 -3.01564 -0.00051 -0.00227 -0.03632 -0.03885 -3.05449 D3 -3.01041 -0.00078 -0.00316 -0.04237 -0.04582 -3.05623 D4 0.18036 -0.00107 -0.00519 -0.06130 -0.06699 0.11337 D5 -0.04729 0.00008 0.00000 0.00966 0.00972 -0.03757 D6 3.10181 0.00004 -0.00074 0.00364 0.00297 3.10478 D7 3.03431 0.00073 0.00333 0.03780 0.04106 3.07537 D8 -0.09977 0.00069 0.00258 0.03178 0.03431 -0.06546 D9 -2.32010 0.00120 0.01231 0.07298 0.08503 -2.23507 D10 -0.14266 0.00099 0.00420 0.04751 0.05166 -0.09100 D11 1.93531 0.00186 0.00801 0.07996 0.08802 2.02333 D12 0.87868 0.00058 0.00918 0.04645 0.05530 0.93397 D13 3.05612 0.00037 0.00108 0.02097 0.02192 3.07804 D14 -1.14910 0.00125 0.00488 0.05342 0.05829 -1.09081 D15 -0.04838 0.00016 0.00023 0.01140 0.01168 -0.03670 D16 3.10151 0.00010 -0.00062 0.00473 0.00417 3.10568 D17 3.03889 0.00055 0.00256 0.03287 0.03541 3.07430 D18 -0.09441 0.00049 0.00171 0.02620 0.02790 -0.06651 D19 -2.27061 0.00033 0.01333 0.06387 0.07693 -2.19368 D20 -0.12127 0.00071 0.00368 0.04417 0.04778 -0.07349 D21 1.95124 0.00192 0.00982 0.08011 0.09002 2.04125 D22 0.92294 -0.00003 0.01114 0.04354 0.05436 0.97730 D23 3.07228 0.00036 0.00149 0.02384 0.02521 3.09749 D24 -1.13840 0.00157 0.00764 0.05978 0.06745 -1.07095 D25 -0.00802 0.00001 -0.00002 0.00168 0.00167 -0.00634 D26 3.14128 -0.00004 -0.00055 -0.00317 -0.00374 3.13754 D27 3.12530 0.00007 0.00081 0.00832 0.00916 3.13447 D28 -0.00859 0.00001 0.00028 0.00346 0.00375 -0.00483 D29 0.03754 -0.00017 -0.00021 -0.00948 -0.00968 0.02786 D30 -3.11206 -0.00007 0.00045 -0.00387 -0.00344 -3.11550 D31 -3.11179 -0.00011 0.00035 -0.00459 -0.00423 -3.11603 D32 0.02179 -0.00002 0.00100 0.00102 0.00201 0.02380 D33 -0.00927 0.00008 0.00021 0.00351 0.00371 -0.00556 D34 3.12484 0.00013 0.00093 0.00948 0.01043 3.13527 D35 3.14030 -0.00001 -0.00041 -0.00206 -0.00249 3.13780 D36 -0.00878 0.00004 0.00031 0.00392 0.00423 -0.00455 D37 0.05930 -0.00044 -0.00172 -0.01802 -0.01960 0.03970 D38 -1.96019 0.00198 -0.00515 -0.00320 -0.00841 -1.96860 D39 2.23832 -0.00188 -0.00951 -0.05101 -0.06030 2.17802 D40 0.21883 0.00054 -0.01294 -0.03619 -0.04912 0.16972 D41 -2.00121 -0.00153 -0.00639 -0.05030 -0.05664 -2.05785 D42 2.26249 0.00088 -0.00982 -0.03548 -0.04545 2.21704 D43 0.03017 -0.00023 -0.00106 -0.01384 -0.01464 0.01553 D44 -1.98106 0.00149 -0.00318 -0.00394 -0.00715 -1.98821 D45 2.20367 -0.00158 -0.00966 -0.04676 -0.05617 2.14749 D46 0.19244 0.00015 -0.01178 -0.03686 -0.04868 0.14375 D47 -2.03701 -0.00140 -0.00682 -0.04572 -0.05249 -2.08950 D48 2.23494 0.00032 -0.00894 -0.03583 -0.04499 2.18995 Item Value Threshold Converged? Maximum Force 0.007050 0.000450 NO RMS Force 0.001445 0.000300 NO Maximum Displacement 0.154811 0.001800 NO RMS Displacement 0.041851 0.001200 NO Predicted change in Energy=-1.088703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.850497 -4.513247 0.040420 2 6 0 -4.435651 -4.509579 -0.041918 3 6 0 -3.741998 -3.302257 -0.048425 4 6 0 -4.454810 -2.096598 -0.017846 5 6 0 -5.850366 -2.101425 0.011283 6 6 0 -6.554405 -3.312338 0.043952 7 6 0 -6.486069 -5.859169 0.154682 8 6 0 -3.793422 -5.848946 -0.154654 9 1 0 -2.653258 -3.297040 -0.077831 10 1 0 -3.915175 -1.149565 -0.018995 11 1 0 -6.396739 -1.158389 0.010306 12 1 0 -7.642994 -3.314714 0.072593 13 1 0 -7.282450 -6.013951 -0.599804 14 1 0 -3.024915 -6.022019 0.621863 15 16 0 -5.150856 -7.004461 -0.012767 16 1 0 -7.010544 -5.965342 1.130570 17 1 0 -3.251570 -5.956502 -1.116100 18 8 0 -4.985265 -7.754490 1.214904 19 8 0 -5.308455 -7.737000 -1.250186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417244 0.000000 3 C 2.433138 1.392417 0.000000 4 C 2.791331 2.413177 1.400946 0.000000 5 C 2.411998 2.793467 2.427093 1.395869 0.000000 6 C 1.392006 2.435134 2.813942 2.426961 1.401089 7 C 1.492821 2.462571 3.756192 4.279336 3.813833 8 C 2.460428 1.489655 2.549423 3.812646 4.278139 9 H 3.422789 2.156031 1.089149 2.165698 3.414519 10 H 3.881154 3.400164 2.159846 1.089990 2.156831 11 H 3.399170 3.883178 3.412810 2.156877 1.089881 12 H 2.156516 3.424597 3.902892 3.414162 2.165489 13 H 2.170827 3.267817 4.493563 4.866197 4.210956 14 H 3.255516 2.172154 2.891470 4.226435 4.871041 15 S 2.588141 2.595534 3.961372 4.956977 4.952742 16 H 2.154696 3.181831 4.377836 4.776800 4.186726 17 H 3.189820 2.156270 2.902666 4.189607 4.783969 18 O 3.554391 3.522942 4.792087 5.814877 5.844164 19 O 3.514550 3.554988 4.854376 5.836224 5.800404 6 7 8 9 10 6 C 0.000000 7 C 2.550152 0.000000 8 C 3.754577 2.710377 0.000000 9 H 3.903077 4.616168 2.796087 0.000000 10 H 3.412783 5.368429 4.702915 2.491494 0.000000 11 H 2.159974 4.703844 5.367103 4.312221 2.481753 12 H 1.088968 2.796330 4.614453 4.992034 4.311947 13 H 2.871094 1.107893 3.521178 5.392910 5.944588 14 H 4.487053 3.496336 1.106135 2.837818 4.994403 15 S 3.950308 1.767068 1.788287 4.470704 5.983874 16 H 2.902969 1.112971 3.466298 5.250335 5.839051 17 H 4.387031 3.476542 1.108851 2.916971 4.975003 18 O 4.854487 2.639835 2.631972 5.194062 6.803869 19 O 4.775439 2.624248 2.657116 5.304501 6.844805 11 12 13 14 15 11 H 0.000000 12 H 2.491338 0.000000 13 H 4.973248 2.804994 0.000000 14 H 5.949630 5.381250 4.429349 0.000000 15 S 5.977400 4.453344 2.422687 2.426432 0.000000 16 H 4.973785 2.923207 1.752281 4.018362 2.417732 17 H 5.846603 5.260860 4.064216 1.753904 2.433690 18 O 6.852143 5.299057 3.405832 2.682560 1.448151 19 O 6.786113 5.172662 2.699731 3.414716 1.446602 16 17 18 19 16 H 0.000000 17 H 4.379212 0.000000 18 O 2.703686 3.416436 0.000000 19 O 3.421094 2.723771 2.486248 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 0.693034 -0.704649 -0.015607 2 6 0 0.696479 0.712409 0.007093 3 6 0 1.903753 1.405875 -0.013382 4 6 0 3.109502 0.692561 -0.011695 5 6 0 3.104798 -0.702985 0.017953 6 6 0 1.893982 -1.407929 0.012720 7 6 0 -0.652643 -1.344640 -0.105492 8 6 0 -0.643126 1.358645 0.090214 9 1 0 1.908862 2.494888 -0.029833 10 1 0 4.056504 1.231887 -0.031518 11 1 0 4.047857 -1.248712 0.043676 12 1 0 1.891713 -2.496758 0.029934 13 1 0 -0.808782 -2.108567 0.681568 14 1 0 -0.814799 2.093754 -0.718290 15 16 0 -1.798309 -0.003706 0.003474 16 1 0 -0.756984 -1.909753 -1.058627 17 1 0 -0.752488 1.940484 1.027793 18 8 0 -2.546073 0.109951 -1.231464 19 8 0 -2.533129 -0.109158 1.245076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5271293 0.6788122 0.6019759 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 341.1556857140 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015936 -0.000338 -0.000169 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100946039166 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9971 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 -0.001897669 -0.001015910 0.001441142 2 6 0.001671086 0.000023163 -0.001499290 3 6 0.001893852 0.000310204 -0.000513021 4 6 -0.000055280 0.001145418 0.000292489 5 6 0.000026224 0.001075421 -0.000305362 6 6 -0.001701434 0.000580517 0.000560145 7 6 -0.000773686 0.003974874 0.001022491 8 6 -0.005903535 -0.002175081 0.000370513 9 1 -0.000148881 0.000330616 -0.000436035 10 1 0.000098469 -0.000321805 -0.000204459 11 1 -0.000108693 -0.000300815 0.000208484 12 1 0.000113943 0.000299805 0.000445192 13 1 -0.000352195 0.000052277 -0.000664556 14 1 0.000998167 0.000588658 0.000622816 15 16 0.006293340 -0.006432015 0.000170637 16 1 -0.000393989 -0.000028968 -0.000767200 17 1 0.000656029 -0.000025558 0.000083892 18 8 -0.001190303 0.001027861 -0.000166582 19 8 0.000774554 0.000891338 -0.000661295 ------------------------------------------------------------------- Cartesian Forces: Max 0.006432015 RMS 0.001720882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005038036 RMS 0.000882405 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 DE= -1.33D-03 DEPred=-1.09D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 3.4446D+00 9.1574D-01 Trust test= 1.22D+00 RLast= 3.05D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00744 0.01615 0.01793 0.02084 0.02125 Eigenvalues --- 0.02133 0.02186 0.02219 0.02240 0.03064 Eigenvalues --- 0.03660 0.03834 0.04547 0.07081 0.07185 Eigenvalues --- 0.08129 0.08356 0.10063 0.10704 0.11051 Eigenvalues --- 0.11975 0.15766 0.16000 0.16000 0.16104 Eigenvalues --- 0.19566 0.21826 0.21999 0.22912 0.24075 Eigenvalues --- 0.24185 0.24696 0.33210 0.33654 0.33804 Eigenvalues --- 0.34059 0.35049 0.35340 0.36011 0.37231 Eigenvalues --- 0.37269 0.38803 0.40009 0.41921 0.44760 Eigenvalues --- 0.47173 0.47662 0.49248 0.58749 0.78327 Eigenvalues --- 1.06303 RFO step: Lambda=-5.97573671D-04 EMin= 7.43760196D-03 Quartic linear search produced a step of 0.46504. Iteration 1 RMS(Cart)= 0.04406227 RMS(Int)= 0.00072537 Iteration 2 RMS(Cart)= 0.00096661 RMS(Int)= 0.00020958 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00020958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67820 0.00151 -0.00625 0.00163 -0.00505 2.67316 R2 2.63051 0.00183 0.00132 0.00289 0.00414 2.63465 R3 2.82102 -0.00022 0.00130 -0.00248 -0.00130 2.81972 R4 2.63129 0.00173 0.00129 0.00260 0.00382 2.63511 R5 2.81504 0.00094 0.00242 -0.00063 0.00167 2.81671 R6 2.64740 0.00114 -0.00204 0.00183 -0.00015 2.64725 R7 2.05819 -0.00014 0.00164 -0.00041 0.00123 2.05942 R8 2.63781 0.00087 0.00314 0.00062 0.00389 2.64170 R9 2.05978 -0.00023 0.00009 -0.00083 -0.00074 2.05905 R10 2.64767 0.00107 -0.00200 0.00168 -0.00026 2.64742 R11 2.05958 -0.00021 0.00011 -0.00074 -0.00064 2.05894 R12 2.05785 -0.00010 0.00162 -0.00029 0.00132 2.05918 R13 2.09361 0.00070 0.00615 0.00097 0.00711 2.10073 R14 3.33927 0.00504 0.00379 0.00977 0.01378 3.35305 R15 2.10321 -0.00048 -0.00327 -0.00155 -0.00483 2.09839 R16 2.09029 0.00104 0.00794 0.00194 0.00988 2.10017 R17 3.37937 -0.00231 -0.00546 0.00161 -0.00364 3.37574 R18 2.09543 0.00025 -0.00268 0.00098 -0.00170 2.09373 R19 2.73661 -0.00081 0.00290 -0.00353 -0.00063 2.73598 R20 2.73368 0.00003 0.00265 -0.00187 0.00078 2.73446 A1 2.09756 0.00000 -0.00035 0.00044 0.00006 2.09762 A2 2.01730 -0.00096 0.00477 -0.00274 0.00104 2.01834 A3 2.16800 0.00097 -0.00392 0.00254 -0.00078 2.16722 A4 2.09421 0.00001 0.00020 0.00159 0.00179 2.09600 A5 2.01802 -0.00049 0.00451 -0.00302 0.00055 2.01857 A6 2.17058 0.00049 -0.00435 0.00171 -0.00199 2.16859 A7 2.08591 -0.00028 0.00169 -0.00173 -0.00029 2.08562 A8 2.09700 0.00048 -0.00238 0.00259 0.00032 2.09732 A9 2.10028 -0.00020 0.00071 -0.00086 -0.00004 2.10024 A10 2.10154 0.00029 -0.00154 0.00109 -0.00050 2.10104 A11 2.08956 -0.00040 0.00222 -0.00212 0.00011 2.08967 A12 2.09209 0.00011 -0.00067 0.00104 0.00038 2.09247 A13 2.10117 0.00028 -0.00142 0.00123 -0.00023 2.10094 A14 2.09231 0.00012 -0.00076 0.00099 0.00024 2.09255 A15 2.08970 -0.00040 0.00219 -0.00222 -0.00001 2.08969 A16 2.08456 -0.00028 0.00188 -0.00125 0.00039 2.08495 A17 2.09866 0.00044 -0.00263 0.00211 -0.00042 2.09824 A18 2.09997 -0.00016 0.00076 -0.00085 0.00002 2.09999 A19 1.96046 -0.00076 -0.00934 -0.00275 -0.01205 1.94841 A20 1.82905 0.00112 -0.00694 0.01147 0.00372 1.83277 A21 1.93238 0.00006 0.01250 -0.00164 0.01100 1.94338 A22 1.96933 0.00002 -0.00403 -0.00047 -0.00452 1.96481 A23 1.81838 -0.00003 -0.00304 -0.00148 -0.00444 1.81394 A24 1.95771 -0.00047 0.01210 -0.00570 0.00644 1.96415 A25 1.96827 -0.00135 -0.01191 -0.00545 -0.01731 1.95096 A26 1.82111 0.00230 -0.00498 0.01273 0.00696 1.82807 A27 1.94282 -0.00045 0.01105 -0.00425 0.00688 1.94970 A28 1.95043 0.00021 -0.00260 0.00790 0.00537 1.95579 A29 1.82761 0.00001 -0.00465 -0.00381 -0.00846 1.81916 A30 1.95740 -0.00083 0.01416 -0.00758 0.00656 1.96396 A31 1.73380 -0.00187 0.00660 -0.01380 -0.00731 1.72649 A32 1.90386 0.00103 0.00316 -0.00227 0.00093 1.90479 A33 1.89138 0.00144 0.00991 0.00333 0.01327 1.90465 A34 2.06616 -0.00001 -0.00138 0.00231 0.00090 2.06706 A35 3.97002 0.00102 0.00178 0.00003 0.00182 3.97185 A36 3.95755 0.00143 0.00852 0.00564 0.01416 3.97171 A37 4.07145 -0.00034 0.01044 -0.00546 0.00489 4.07634 A38 4.08252 -0.00062 0.00369 -0.01005 -0.00647 4.07606 D1 0.05909 -0.00050 -0.00822 -0.02876 -0.03691 0.02219 D2 -3.05449 -0.00076 -0.01807 -0.03943 -0.05753 -3.11202 D3 -3.05623 -0.00087 -0.02131 -0.03866 -0.05999 -3.11622 D4 0.11337 -0.00113 -0.03115 -0.04933 -0.08062 0.03275 D5 -0.03757 0.00030 0.00452 0.01862 0.02311 -0.01446 D6 3.10478 0.00028 0.00138 0.01707 0.01848 3.12326 D7 3.07537 0.00068 0.01909 0.02933 0.04829 3.12366 D8 -0.06546 0.00065 0.01596 0.02779 0.04366 -0.02180 D9 -2.23507 0.00043 0.03954 0.02967 0.06917 -2.16590 D10 -0.09100 0.00076 0.02402 0.03507 0.05915 -0.03185 D11 2.02333 0.00090 0.04093 0.03427 0.07523 2.09856 D12 0.93397 0.00006 0.02572 0.01936 0.04504 0.97902 D13 3.07804 0.00039 0.01020 0.02475 0.03502 3.11306 D14 -1.09081 0.00053 0.02711 0.02396 0.05110 -1.03972 D15 -0.03670 0.00033 0.00543 0.01807 0.02347 -0.01322 D16 3.10568 0.00030 0.00194 0.01656 0.01853 3.12421 D17 3.07430 0.00060 0.01647 0.02965 0.04602 3.12032 D18 -0.06651 0.00057 0.01298 0.02814 0.04107 -0.02543 D19 -2.19368 -0.00026 0.03577 0.02052 0.05631 -2.13738 D20 -0.07349 0.00074 0.02222 0.03538 0.05767 -0.01582 D21 2.04125 0.00091 0.04186 0.03179 0.07368 2.11493 D22 0.97730 -0.00053 0.02528 0.00933 0.03465 1.01194 D23 3.09749 0.00047 0.01172 0.02419 0.03600 3.13350 D24 -1.07095 0.00065 0.03137 0.02060 0.05201 -1.01894 D25 -0.00634 0.00003 0.00078 0.00238 0.00318 -0.00316 D26 3.13754 0.00000 -0.00174 0.00025 -0.00145 3.13609 D27 3.13447 0.00006 0.00426 0.00388 0.00813 -3.14059 D28 -0.00483 0.00002 0.00175 0.00176 0.00350 -0.00133 D29 0.02786 -0.00022 -0.00450 -0.01255 -0.01700 0.01086 D30 -3.11550 -0.00018 -0.00160 -0.01083 -0.01242 -3.12792 D31 -3.11603 -0.00019 -0.00197 -0.01043 -0.01236 -3.12839 D32 0.02380 -0.00014 0.00093 -0.00871 -0.00778 0.01602 D33 -0.00556 0.00006 0.00173 0.00190 0.00362 -0.00193 D34 3.13527 0.00009 0.00485 0.00345 0.00826 -3.13965 D35 3.13780 0.00001 -0.00116 0.00018 -0.00095 3.13685 D36 -0.00455 0.00004 0.00197 0.00173 0.00368 -0.00087 D37 0.03970 -0.00021 -0.00912 -0.01154 -0.02062 0.01908 D38 -1.96860 0.00084 -0.00391 -0.00855 -0.01246 -1.98106 D39 2.17802 -0.00038 -0.02804 -0.00754 -0.03556 2.14246 D40 0.16972 0.00067 -0.02284 -0.00455 -0.02741 0.14231 D41 -2.05785 -0.00073 -0.02634 -0.01364 -0.03992 -2.09776 D42 2.21704 0.00032 -0.02114 -0.01065 -0.03176 2.18528 D43 0.01553 -0.00025 -0.00681 -0.01195 -0.01863 -0.00311 D44 -1.98821 0.00058 -0.00333 -0.01139 -0.01467 -2.00288 D45 2.14749 -0.00030 -0.02612 -0.00613 -0.03223 2.11527 D46 0.14375 0.00052 -0.02264 -0.00558 -0.02827 0.11549 D47 -2.08950 -0.00070 -0.02441 -0.01070 -0.03502 -2.12452 D48 2.18995 0.00013 -0.02092 -0.01014 -0.03106 2.15889 Item Value Threshold Converged? Maximum Force 0.005038 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.170898 0.001800 NO RMS Displacement 0.044074 0.001200 NO Predicted change in Energy=-4.633255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.849395 -4.512824 0.056355 2 6 0 -4.439165 -4.509289 -0.054356 3 6 0 -3.744364 -3.301086 -0.098649 4 6 0 -4.454680 -2.094691 -0.048789 5 6 0 -5.849722 -2.098825 0.040863 6 6 0 -6.552522 -3.309532 0.094973 7 6 0 -6.488007 -5.859416 0.129288 8 6 0 -3.794123 -5.851095 -0.126360 9 1 0 -2.656753 -3.296988 -0.167592 10 1 0 -3.915254 -1.148436 -0.077947 11 1 0 -6.395038 -1.155907 0.066255 12 1 0 -7.640061 -3.311733 0.163028 13 1 0 -7.251935 -5.994422 -0.666934 14 1 0 -3.049990 -5.995093 0.686451 15 16 0 -5.146623 -7.012373 -0.011172 16 1 0 -7.060083 -5.984923 1.072689 17 1 0 -3.207136 -5.974191 -1.057947 18 8 0 -5.020496 -7.767165 1.217873 19 8 0 -5.274093 -7.739044 -1.255983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414574 0.000000 3 C 2.433822 1.394440 0.000000 4 C 2.793501 2.414654 1.400866 0.000000 5 C 2.414049 2.794472 2.428463 1.397926 0.000000 6 C 1.394198 2.434747 2.814838 2.428466 1.400953 7 C 1.492132 2.460554 3.758269 4.282439 3.815400 8 C 2.459369 1.490539 2.550644 3.814829 4.281703 9 H 3.423648 2.158584 1.089801 2.166143 3.416738 10 H 3.883046 3.401525 2.159523 1.089601 2.158592 11 H 3.400987 3.883961 3.413951 2.158596 1.089545 12 H 2.158815 3.424490 3.904491 3.416535 2.165961 13 H 2.164578 3.239220 4.458706 4.838867 4.200340 14 H 3.229677 2.164767 2.890711 4.210328 4.841094 15 S 2.597344 2.601498 3.968329 4.966266 4.963871 16 H 2.160041 3.211999 4.423688 4.814535 4.198976 17 H 3.218509 2.161256 2.890390 4.198248 4.817583 18 O 3.553440 3.545458 4.827795 5.839652 5.848337 19 O 3.530113 3.545748 4.834766 5.829877 5.815946 6 7 8 9 10 6 C 0.000000 7 C 2.550931 0.000000 8 C 3.757299 2.706000 0.000000 9 H 3.904627 4.618732 2.796206 0.000000 10 H 3.414004 5.371717 4.704468 2.491614 0.000000 11 H 2.159567 4.704850 5.370908 4.314358 2.483984 12 H 1.089669 2.796258 4.617721 4.994285 4.314176 13 H 2.877205 1.111657 3.502746 5.351745 5.913030 14 H 4.453068 3.485514 1.111364 2.857235 4.982276 15 S 3.962177 1.774359 1.786363 4.475265 5.992203 16 H 2.893313 1.110418 3.481684 5.305903 5.882646 17 H 4.429587 3.490962 1.107954 2.874555 4.974912 18 O 4.845461 2.641612 2.642400 5.243021 6.834346 19 O 4.804168 2.631646 2.651549 5.269432 6.831569 11 12 13 14 15 11 H 0.000000 12 H 2.491392 0.000000 13 H 4.968205 2.834836 0.000000 14 H 5.915379 5.342579 4.414521 0.000000 15 S 5.988550 4.465682 2.428701 2.432572 0.000000 16 H 4.977408 2.882672 1.750196 4.028664 2.427291 17 H 5.885780 5.313218 4.063705 1.751587 2.436221 18 O 6.850133 5.275006 3.416788 2.702877 1.447816 19 O 6.807534 5.216558 2.702322 3.429438 1.447015 16 17 18 19 16 H 0.000000 17 H 4.402832 0.000000 18 O 2.712450 3.417951 0.000000 19 O 3.418978 2.725112 2.486979 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 0.695902 -0.704894 -0.011918 2 6 0 0.698591 0.709625 0.000188 3 6 0 1.906390 1.406531 -0.002286 4 6 0 3.113201 0.695173 -0.000703 5 6 0 3.109874 -0.702727 0.007139 6 6 0 1.899588 -1.408298 0.000374 7 6 0 -0.650271 -1.347826 -0.042138 8 6 0 -0.643633 1.357332 0.025045 9 1 0 1.909860 2.496303 -0.009348 10 1 0 4.059152 1.235873 -0.007829 11 1 0 4.053091 -1.247933 0.021235 12 1 0 1.898014 -2.497936 0.008320 13 1 0 -0.786120 -2.054450 0.805217 14 1 0 -0.786753 2.042890 -0.837891 15 16 0 -1.804085 -0.000587 0.002731 16 1 0 -0.774069 -1.984369 -0.943534 17 1 0 -0.768427 2.007781 0.913248 18 8 0 -2.557068 0.039086 -1.233236 19 8 0 -2.532586 -0.041368 1.252321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276478 0.6763355 0.6001492 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 340.9480796069 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.013614 -0.000276 -0.000149 Ang= 1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101506438344 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9971 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 -0.003295456 -0.000320968 0.000372531 2 6 0.003137866 0.000188058 -0.000659382 3 6 0.001139951 0.000125865 0.000119611 4 6 -0.000915854 0.000094466 0.000388435 5 6 0.000900623 0.000068610 -0.000372546 6 6 -0.001016309 0.000318815 0.000019358 7 6 -0.000675736 0.002138670 -0.000406553 8 6 -0.002872464 -0.001582747 0.001967822 9 1 -0.000627933 0.000254952 -0.000299918 10 1 0.000027019 -0.000213491 -0.000236732 11 1 -0.000034447 -0.000197611 0.000228348 12 1 0.000585396 0.000234310 0.000292143 13 1 0.000754154 -0.000135022 0.000431714 14 1 -0.000599821 0.000114521 -0.000747667 15 16 0.002911202 -0.002943110 -0.000183429 16 1 0.000087288 -0.000183903 -0.000066603 17 1 0.000070018 -0.000185771 -0.000385683 18 8 -0.000233739 0.001332185 -0.000436602 19 8 0.000658242 0.000892171 -0.000024847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003295456 RMS 0.001102206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002607470 RMS 0.000542403 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 DE= -5.60D-04 DEPred=-4.63D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 3.4446D+00 8.1621D-01 Trust test= 1.21D+00 RLast= 2.72D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00667 0.01614 0.01789 0.02085 0.02125 Eigenvalues --- 0.02134 0.02186 0.02210 0.02240 0.03057 Eigenvalues --- 0.03497 0.03795 0.04543 0.06900 0.07154 Eigenvalues --- 0.08119 0.08277 0.10145 0.10714 0.11016 Eigenvalues --- 0.12021 0.15743 0.16000 0.16000 0.16104 Eigenvalues --- 0.19316 0.21647 0.22000 0.22957 0.24116 Eigenvalues --- 0.24510 0.24861 0.33358 0.33654 0.33804 Eigenvalues --- 0.34037 0.35090 0.35345 0.36973 0.37229 Eigenvalues --- 0.37403 0.39315 0.40337 0.41926 0.44874 Eigenvalues --- 0.47202 0.47664 0.49085 0.59485 0.78234 Eigenvalues --- 1.03816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-5.42725734D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34672 -0.34672 Iteration 1 RMS(Cart)= 0.01913852 RMS(Int)= 0.00015177 Iteration 2 RMS(Cart)= 0.00017335 RMS(Int)= 0.00008879 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67316 0.00234 -0.00175 0.00494 0.00302 2.67617 R2 2.63465 0.00037 0.00144 -0.00103 0.00037 2.63503 R3 2.81972 -0.00049 -0.00045 -0.00143 -0.00193 2.81779 R4 2.63511 0.00028 0.00133 -0.00119 0.00010 2.63521 R5 2.81671 0.00014 0.00058 -0.00096 -0.00042 2.81629 R6 2.64725 0.00013 -0.00005 -0.00005 -0.00007 2.64718 R7 2.05942 -0.00061 0.00043 -0.00178 -0.00136 2.05807 R8 2.64170 -0.00046 0.00135 -0.00197 -0.00056 2.64114 R9 2.05905 -0.00017 -0.00025 -0.00012 -0.00038 2.05867 R10 2.64742 0.00008 -0.00009 -0.00010 -0.00016 2.64726 R11 2.05894 -0.00015 -0.00022 -0.00009 -0.00031 2.05863 R12 2.05918 -0.00057 0.00046 -0.00168 -0.00122 2.05796 R13 2.10073 -0.00081 0.00247 -0.00303 -0.00056 2.10016 R14 3.35305 0.00179 0.00478 -0.00075 0.00411 3.35716 R15 2.09839 -0.00008 -0.00167 0.00071 -0.00097 2.09742 R16 2.10017 -0.00096 0.00343 -0.00373 -0.00030 2.09988 R17 3.37574 -0.00261 -0.00126 -0.00369 -0.00486 3.37087 R18 2.09373 0.00038 -0.00059 0.00163 0.00104 2.09477 R19 2.73598 -0.00109 -0.00022 -0.00129 -0.00151 2.73447 R20 2.73446 -0.00048 0.00027 -0.00068 -0.00041 2.73405 A1 2.09762 -0.00014 0.00002 -0.00024 -0.00025 2.09737 A2 2.01834 -0.00090 0.00036 -0.00188 -0.00189 2.01645 A3 2.16722 0.00105 -0.00027 0.00212 0.00214 2.16937 A4 2.09600 -0.00018 0.00062 -0.00001 0.00058 2.09658 A5 2.01857 -0.00055 0.00019 -0.00175 -0.00193 2.01664 A6 2.16859 0.00074 -0.00069 0.00177 0.00137 2.16996 A7 2.08562 -0.00032 -0.00010 -0.00100 -0.00122 2.08440 A8 2.09732 0.00043 0.00011 0.00153 0.00169 2.09901 A9 2.10024 -0.00010 -0.00001 -0.00051 -0.00046 2.09977 A10 2.10104 0.00051 -0.00017 0.00115 0.00096 2.10200 A11 2.08967 -0.00040 0.00004 -0.00124 -0.00119 2.08848 A12 2.09247 -0.00011 0.00013 0.00009 0.00023 2.09270 A13 2.10094 0.00048 -0.00008 0.00112 0.00102 2.10195 A14 2.09255 -0.00009 0.00008 0.00011 0.00020 2.09275 A15 2.08969 -0.00039 0.00000 -0.00122 -0.00121 2.08848 A16 2.08495 -0.00034 0.00014 -0.00090 -0.00089 2.08406 A17 2.09824 0.00041 -0.00015 0.00134 0.00125 2.09949 A18 2.09999 -0.00007 0.00001 -0.00042 -0.00036 2.09963 A19 1.94841 -0.00017 -0.00418 0.00154 -0.00255 1.94586 A20 1.83277 0.00058 0.00129 0.00210 0.00310 1.83587 A21 1.94338 0.00009 0.00381 -0.00037 0.00350 1.94688 A22 1.96481 -0.00027 -0.00157 -0.00163 -0.00308 1.96173 A23 1.81394 0.00015 -0.00154 0.00113 -0.00043 1.81351 A24 1.96415 -0.00042 0.00223 -0.00288 -0.00065 1.96350 A25 1.95096 -0.00045 -0.00600 0.00144 -0.00449 1.94647 A26 1.82807 0.00129 0.00241 0.00259 0.00474 1.83281 A27 1.94970 -0.00021 0.00239 -0.00130 0.00113 1.95084 A28 1.95579 -0.00020 0.00186 0.00002 0.00202 1.95782 A29 1.81916 0.00018 -0.00293 0.00052 -0.00245 1.81671 A30 1.96396 -0.00067 0.00227 -0.00340 -0.00113 1.96283 A31 1.72649 -0.00041 -0.00254 -0.00096 -0.00356 1.72293 A32 1.90479 0.00030 0.00032 0.00386 0.00419 1.90897 A33 1.90465 -0.00007 0.00460 -0.00043 0.00419 1.90884 A34 2.06706 0.00053 0.00031 0.00372 0.00401 2.07107 A35 3.97185 0.00083 0.00063 0.00758 0.00819 3.98004 A36 3.97171 0.00047 0.00491 0.00329 0.00820 3.97991 A37 4.07634 -0.00038 0.00170 -0.00374 -0.00212 4.07422 A38 4.07606 0.00002 -0.00224 0.00432 0.00202 4.07808 D1 0.02219 -0.00021 -0.01280 -0.00562 -0.01838 0.00381 D2 -3.11202 -0.00029 -0.01995 -0.00603 -0.02593 -3.13795 D3 -3.11622 -0.00027 -0.02080 -0.00352 -0.02425 -3.14048 D4 0.03275 -0.00036 -0.02795 -0.00392 -0.03180 0.00095 D5 -0.01446 0.00013 0.00801 0.00390 0.01188 -0.00258 D6 3.12326 0.00022 0.00641 0.00863 0.01503 3.13829 D7 3.12366 0.00020 0.01674 0.00160 0.01829 -3.14124 D8 -0.02180 0.00029 0.01514 0.00633 0.02143 -0.00036 D9 -2.16590 0.00027 0.02398 0.00267 0.02669 -2.13921 D10 -0.03185 0.00022 0.02051 0.00291 0.02347 -0.00838 D11 2.09856 0.00013 0.02608 0.00054 0.02663 2.12518 D12 0.97902 0.00020 0.01562 0.00488 0.02055 0.99956 D13 3.11306 0.00015 0.01214 0.00512 0.01733 3.13039 D14 -1.03972 0.00006 0.01772 0.00275 0.02049 -1.01923 D15 -0.01322 0.00013 0.00814 0.00315 0.01126 -0.00196 D16 3.12421 0.00022 0.00642 0.00813 0.01455 3.13876 D17 3.12032 0.00021 0.01596 0.00357 0.01949 3.13981 D18 -0.02543 0.00031 0.01424 0.00856 0.02279 -0.00265 D19 -2.13738 -0.00004 0.01952 0.00028 0.01985 -2.11752 D20 -0.01582 0.00028 0.01999 0.00273 0.02279 0.00696 D21 2.11493 0.00017 0.02554 -0.00047 0.02507 2.14000 D22 1.01194 -0.00012 0.01201 -0.00014 0.01195 1.02390 D23 3.13350 0.00020 0.01248 0.00232 0.01489 -3.13480 D24 -1.01894 0.00008 0.01803 -0.00088 0.01717 -1.00177 D25 -0.00316 0.00003 0.00110 0.00100 0.00211 -0.00105 D26 3.13609 0.00008 -0.00050 0.00419 0.00370 3.13979 D27 -3.14059 -0.00007 0.00282 -0.00400 -0.00119 3.14141 D28 -0.00133 -0.00001 0.00121 -0.00081 0.00040 -0.00094 D29 0.01086 -0.00010 -0.00589 -0.00271 -0.00859 0.00228 D30 -3.12792 -0.00015 -0.00430 -0.00594 -0.01024 -3.13816 D31 -3.12839 -0.00015 -0.00429 -0.00590 -0.01018 -3.13857 D32 0.01602 -0.00020 -0.00270 -0.00913 -0.01183 0.00418 D33 -0.00193 0.00002 0.00126 0.00025 0.00150 -0.00043 D34 -3.13965 -0.00006 0.00286 -0.00449 -0.00165 -3.14130 D35 3.13685 0.00007 -0.00033 0.00348 0.00316 3.14001 D36 -0.00087 -0.00002 0.00128 -0.00126 0.00000 -0.00087 D37 0.01908 -0.00002 -0.00715 -0.00103 -0.00822 0.01087 D38 -1.98106 0.00038 -0.00432 0.00365 -0.00068 -1.98175 D39 2.14246 0.00000 -0.01233 0.00129 -0.01108 2.13138 D40 0.14231 0.00041 -0.00950 0.00597 -0.00354 0.13877 D41 -2.09776 -0.00027 -0.01384 -0.00032 -0.01415 -2.11191 D42 2.18528 0.00013 -0.01101 0.00436 -0.00661 2.17866 D43 -0.00311 -0.00013 -0.00646 -0.00081 -0.00729 -0.01039 D44 -2.00288 0.00035 -0.00509 0.00208 -0.00301 -2.00589 D45 2.11527 0.00003 -0.01117 0.00260 -0.00860 2.10667 D46 0.11549 0.00051 -0.00980 0.00549 -0.00432 0.11117 D47 -2.12452 -0.00032 -0.01214 0.00101 -0.01111 -2.13563 D48 2.15889 0.00015 -0.01077 0.00390 -0.00683 2.15206 Item Value Threshold Converged? Maximum Force 0.002607 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.076261 0.001800 NO RMS Displacement 0.019139 0.001200 NO Predicted change in Energy=-8.766753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.851042 -4.512083 0.060400 2 6 0 -4.439914 -4.508973 -0.058938 3 6 0 -3.745194 -3.301298 -0.118077 4 6 0 -4.455411 -2.095216 -0.060804 5 6 0 -5.848369 -2.098575 0.053342 6 6 0 -6.552387 -3.308129 0.114720 7 6 0 -6.488387 -5.858960 0.116237 8 6 0 -3.796548 -5.852190 -0.112691 9 1 0 -2.659775 -3.296252 -0.207199 10 1 0 -3.916388 -1.149544 -0.104988 11 1 0 -6.392277 -1.155564 0.093935 12 1 0 -7.637797 -3.308217 0.203384 13 1 0 -7.236893 -5.989114 -0.694884 14 1 0 -3.063493 -5.986405 0.711563 15 16 0 -5.145359 -7.014981 -0.010098 16 1 0 -7.077825 -5.992743 1.047128 17 1 0 -3.193836 -5.982885 -1.033801 18 8 0 -5.037810 -7.767281 1.221300 19 8 0 -5.250734 -7.738625 -1.258482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416169 0.000000 3 C 2.435662 1.394493 0.000000 4 C 2.793514 2.413807 1.400828 0.000000 5 C 2.413520 2.793989 2.428841 1.397631 0.000000 6 C 1.394396 2.436130 2.816837 2.428842 1.400868 7 C 1.491108 2.459552 3.757878 4.281366 3.814980 8 C 2.459023 1.490316 2.551415 3.814662 4.281024 9 H 3.425498 2.159066 1.089083 2.165231 3.416056 10 H 3.882899 3.400288 2.158593 1.089401 2.158304 11 H 3.400041 3.883355 3.414113 2.158319 1.089382 12 H 2.159220 3.425943 3.905860 3.415955 2.165133 13 H 2.161633 3.227745 4.443987 4.827125 4.198111 14 H 3.219949 2.161253 2.891855 4.204205 4.827424 15 S 2.601434 2.603866 3.970336 4.968167 4.966820 16 H 2.161245 3.222349 4.439370 4.826518 4.202823 17 H 3.228201 2.162287 2.886773 4.201460 4.828695 18 O 3.550401 3.551487 4.838366 5.844253 5.844259 19 O 3.537004 3.539349 4.822557 5.823662 5.821359 6 7 8 9 10 6 C 0.000000 7 C 2.551634 0.000000 8 C 3.757474 2.701565 0.000000 9 H 3.905919 4.618479 2.798928 0.000000 10 H 3.414125 5.370541 4.704179 2.489554 0.000000 11 H 2.158612 4.704431 5.370177 4.313328 2.483875 12 H 1.089025 2.799112 4.618106 4.994940 4.313218 13 H 2.882999 1.111359 3.491944 5.332855 5.898743 14 H 4.438668 3.478585 1.111206 2.871243 4.978897 15 S 3.966870 1.776533 1.783789 4.477267 5.993557 16 H 2.890090 1.109906 3.483061 5.325745 5.897341 17 H 4.444467 3.491706 1.108506 2.861204 4.974531 18 O 4.837613 2.639513 2.643452 5.261725 6.841861 19 O 4.817601 2.637191 2.643129 5.249090 6.821072 11 12 13 14 15 11 H 0.000000 12 H 2.489420 0.000000 13 H 4.969790 2.855664 0.000000 14 H 5.899093 5.324960 4.404017 0.000000 15 S 5.991527 4.471904 2.428137 2.431652 0.000000 16 H 4.977635 2.869173 1.749263 4.028338 2.428399 17 H 5.899563 5.332286 4.057242 1.750228 2.433441 18 O 6.842539 5.261116 3.416081 2.707263 1.447019 19 O 6.816806 5.240576 2.706152 3.425694 1.446798 16 17 18 19 16 H 0.000000 17 H 4.406329 0.000000 18 O 2.709425 3.416107 0.000000 19 O 3.420848 2.713657 2.489071 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 0.697438 -0.706894 -0.006712 2 6 0 0.698798 0.709272 -0.003870 3 6 0 1.905609 1.407990 -0.000482 4 6 0 3.112565 0.696957 0.002475 5 6 0 3.110929 -0.700672 0.003313 6 6 0 1.902252 -1.408845 -0.001544 7 6 0 -0.648644 -1.348332 -0.011715 8 6 0 -0.645214 1.353223 -0.005017 9 1 0 1.909312 2.497067 -0.000955 10 1 0 4.057569 1.238954 0.003421 11 1 0 4.054605 -1.244913 0.008861 12 1 0 1.903506 -2.497869 -0.000609 13 1 0 -0.779117 -2.027729 0.858064 14 1 0 -0.779074 2.015814 -0.886965 15 16 0 -1.806347 -0.000890 0.002161 16 1 0 -0.780438 -2.012521 -0.891133 17 1 0 -0.777898 2.029510 0.863209 18 8 0 -2.557009 0.004060 -1.234911 19 8 0 -2.531654 -0.004095 1.254018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276528 0.6759386 0.5999697 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 340.9431784500 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006906 -0.000012 -0.000201 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101614657932 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9971 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 -0.001850337 0.000111239 -0.000012044 2 6 0.001821853 0.000289936 -0.000172440 3 6 0.000518920 -0.000374009 0.000032904 4 6 -0.000887348 0.000282727 0.000139640 5 6 0.000875648 0.000275831 -0.000132242 6 6 -0.000461469 -0.000317116 0.000056501 7 6 -0.000859482 0.000921209 -0.000385054 8 6 -0.001348772 -0.001003317 0.001390938 9 1 -0.000301853 0.000137251 -0.000034918 10 1 0.000041815 -0.000049653 -0.000077490 11 1 -0.000042243 -0.000047251 0.000075819 12 1 0.000286837 0.000126413 0.000024248 13 1 0.000481897 -0.000074260 0.000309300 14 1 -0.000438108 -0.000034046 -0.000532690 15 16 0.002081606 -0.001079992 -0.000392407 16 1 0.000135134 -0.000130343 0.000120509 17 1 -0.000053824 -0.000131943 -0.000358019 18 8 -0.000033891 0.000695318 -0.000184589 19 8 0.000033617 0.000402007 0.000132033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081606 RMS 0.000641138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001642874 RMS 0.000304612 Search for a local minimum. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= -1.08D-04 DEPred=-8.77D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 3.4446D+00 3.2782D-01 Trust test= 1.23D+00 RLast= 1.09D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00709 0.01612 0.01780 0.02085 0.02127 Eigenvalues --- 0.02128 0.02178 0.02187 0.02240 0.03069 Eigenvalues --- 0.03309 0.03777 0.04544 0.06873 0.07149 Eigenvalues --- 0.08110 0.08299 0.10206 0.10739 0.11070 Eigenvalues --- 0.12037 0.15635 0.16000 0.16000 0.16105 Eigenvalues --- 0.18477 0.21395 0.22000 0.22952 0.24116 Eigenvalues --- 0.24597 0.24961 0.33325 0.33654 0.33804 Eigenvalues --- 0.33987 0.35092 0.35341 0.36892 0.37180 Eigenvalues --- 0.37257 0.38637 0.40009 0.41933 0.44703 Eigenvalues --- 0.47003 0.47663 0.48373 0.58425 0.78131 Eigenvalues --- 0.99626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-1.55339276D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58177 -0.73965 0.15788 Iteration 1 RMS(Cart)= 0.00413793 RMS(Int)= 0.00003176 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00003080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67617 0.00134 0.00255 0.00163 0.00424 2.68042 R2 2.63503 -0.00004 -0.00044 -0.00043 -0.00085 2.63417 R3 2.81779 -0.00011 -0.00092 0.00050 -0.00040 2.81738 R4 2.63521 -0.00005 -0.00055 -0.00037 -0.00091 2.63430 R5 2.81629 0.00018 -0.00051 0.00057 0.00008 2.81637 R6 2.64718 0.00037 -0.00002 0.00162 0.00159 2.64877 R7 2.05807 -0.00030 -0.00098 -0.00020 -0.00118 2.05689 R8 2.64114 -0.00052 -0.00094 -0.00110 -0.00206 2.63908 R9 2.05867 -0.00002 -0.00010 0.00011 0.00001 2.05867 R10 2.64726 0.00035 -0.00005 0.00160 0.00154 2.64879 R11 2.05863 -0.00002 -0.00008 0.00010 0.00002 2.05865 R12 2.05796 -0.00028 -0.00092 -0.00021 -0.00113 2.05683 R13 2.10016 -0.00054 -0.00145 -0.00024 -0.00169 2.09847 R14 3.35716 0.00097 0.00021 0.00040 0.00058 3.35774 R15 2.09742 0.00005 0.00020 0.00047 0.00067 2.09809 R16 2.09988 -0.00068 -0.00173 -0.00038 -0.00212 2.09776 R17 3.37087 -0.00164 -0.00226 -0.00144 -0.00372 3.36715 R18 2.09477 0.00028 0.00088 0.00092 0.00179 2.09656 R19 2.73447 -0.00052 -0.00078 -0.00034 -0.00112 2.73335 R20 2.73405 -0.00032 -0.00036 -0.00042 -0.00078 2.73327 A1 2.09737 -0.00008 -0.00015 -0.00014 -0.00029 2.09708 A2 2.01645 -0.00047 -0.00126 -0.00082 -0.00195 2.01451 A3 2.16937 0.00055 0.00137 0.00096 0.00224 2.17160 A4 2.09658 -0.00013 0.00006 -0.00004 0.00001 2.09659 A5 2.01664 -0.00029 -0.00121 -0.00103 -0.00209 2.01455 A6 2.16996 0.00042 0.00111 0.00107 0.00208 2.17204 A7 2.08440 -0.00010 -0.00067 0.00000 -0.00063 2.08377 A8 2.09901 0.00019 0.00093 0.00070 0.00162 2.10063 A9 2.09977 -0.00009 -0.00026 -0.00070 -0.00098 2.09879 A10 2.10200 0.00022 0.00064 0.00005 0.00070 2.10270 A11 2.08848 -0.00018 -0.00071 -0.00044 -0.00115 2.08733 A12 2.09270 -0.00004 0.00008 0.00038 0.00045 2.09315 A13 2.10195 0.00021 0.00063 0.00008 0.00071 2.10266 A14 2.09275 -0.00004 0.00008 0.00037 0.00044 2.09319 A15 2.08848 -0.00017 -0.00070 -0.00044 -0.00115 2.08733 A16 2.08406 -0.00011 -0.00058 0.00006 -0.00049 2.08358 A17 2.09949 0.00019 0.00079 0.00063 0.00141 2.10090 A18 2.09963 -0.00007 -0.00021 -0.00069 -0.00092 2.09871 A19 1.94586 0.00002 0.00042 0.00025 0.00065 1.94651 A20 1.83587 0.00016 0.00122 0.00105 0.00237 1.83825 A21 1.94688 0.00004 0.00030 -0.00066 -0.00037 1.94650 A22 1.96173 -0.00016 -0.00108 -0.00005 -0.00117 1.96056 A23 1.81351 0.00012 0.00045 0.00023 0.00068 1.81419 A24 1.96350 -0.00019 -0.00139 -0.00089 -0.00228 1.96122 A25 1.94647 -0.00012 0.00012 0.00032 0.00042 1.94688 A26 1.83281 0.00063 0.00166 0.00160 0.00335 1.83616 A27 1.95084 -0.00012 -0.00043 -0.00092 -0.00136 1.94947 A28 1.95782 -0.00019 0.00033 0.00063 0.00091 1.95872 A29 1.81671 0.00014 -0.00009 -0.00021 -0.00029 1.81642 A30 1.96283 -0.00037 -0.00169 -0.00148 -0.00318 1.95965 A31 1.72293 -0.00003 -0.00092 -0.00083 -0.00172 1.72121 A32 1.90897 -0.00015 0.00229 -0.00210 0.00019 1.90916 A33 1.90884 -0.00034 0.00034 -0.00027 0.00007 1.90892 A34 2.07107 0.00042 0.00219 0.00081 0.00300 2.07407 A35 3.98004 0.00027 0.00448 -0.00129 0.00319 3.98323 A36 3.97991 0.00008 0.00253 0.00054 0.00307 3.98298 A37 4.07422 -0.00013 -0.00200 0.00452 0.00253 4.07675 A38 4.07808 -0.00014 0.00220 -0.00661 -0.00440 4.07368 D1 0.00381 -0.00006 -0.00487 -0.00120 -0.00608 -0.00227 D2 -3.13795 -0.00007 -0.00600 -0.00134 -0.00735 3.13789 D3 -3.14048 -0.00004 -0.00464 0.00028 -0.00437 3.13833 D4 0.00095 -0.00005 -0.00577 0.00014 -0.00564 -0.00469 D5 -0.00258 0.00004 0.00326 0.00083 0.00410 0.00151 D6 3.13829 0.00006 0.00583 -0.00103 0.00480 -3.14010 D7 -3.14124 0.00001 0.00301 -0.00079 0.00224 -3.13900 D8 -0.00036 0.00003 0.00558 -0.00264 0.00294 0.00257 D9 -2.13921 0.00009 0.00460 -0.00187 0.00272 -2.13649 D10 -0.00838 0.00000 0.00431 -0.00113 0.00318 -0.00521 D11 2.12518 -0.00010 0.00361 -0.00191 0.00170 2.12688 D12 0.99956 0.00011 0.00484 -0.00032 0.00450 1.00407 D13 3.13039 0.00003 0.00455 0.00042 0.00496 3.13535 D14 -1.01923 -0.00008 0.00385 -0.00036 0.00349 -1.01574 D15 -0.00196 0.00003 0.00284 0.00046 0.00331 0.00135 D16 3.13876 0.00005 0.00554 -0.00140 0.00414 -3.14028 D17 3.13981 0.00005 0.00407 0.00061 0.00470 -3.13868 D18 -0.00265 0.00006 0.00677 -0.00125 0.00553 0.00288 D19 -2.11752 -0.00003 0.00266 -0.00103 0.00161 -2.11591 D20 0.00696 0.00007 0.00415 0.00092 0.00506 0.01203 D21 2.14000 -0.00005 0.00295 -0.00039 0.00257 2.14257 D22 1.02390 -0.00004 0.00148 -0.00118 0.00028 1.02418 D23 -3.13480 0.00006 0.00298 0.00077 0.00374 -3.13107 D24 -1.00177 -0.00006 0.00178 -0.00053 0.00124 -1.00053 D25 -0.00105 0.00002 0.00072 0.00064 0.00136 0.00031 D26 3.13979 0.00002 0.00238 -0.00075 0.00162 3.14141 D27 3.14141 0.00000 -0.00198 0.00250 0.00052 -3.14126 D28 -0.00094 0.00001 -0.00032 0.00111 0.00079 -0.00015 D29 0.00228 -0.00004 -0.00231 -0.00102 -0.00334 -0.00106 D30 -3.13816 -0.00005 -0.00400 0.00001 -0.00400 3.14103 D31 -3.13857 -0.00004 -0.00397 0.00037 -0.00360 3.14102 D32 0.00418 -0.00006 -0.00566 0.00140 -0.00426 -0.00008 D33 -0.00043 0.00001 0.00030 0.00027 0.00057 0.00014 D34 -3.14130 -0.00001 -0.00226 0.00213 -0.00013 -3.14144 D35 3.14001 0.00002 0.00199 -0.00075 0.00123 3.14123 D36 -0.00087 0.00001 -0.00058 0.00110 0.00052 -0.00034 D37 0.01087 0.00004 -0.00153 0.00145 -0.00008 0.01079 D38 -1.98175 0.00002 0.00157 -0.00234 -0.00077 -1.98252 D39 2.13138 0.00008 -0.00083 0.00241 0.00159 2.13297 D40 0.13877 0.00006 0.00227 -0.00138 0.00089 0.13966 D41 -2.11191 -0.00001 -0.00193 0.00208 0.00014 -2.11177 D42 2.17866 -0.00003 0.00117 -0.00172 -0.00055 2.17811 D43 -0.01039 -0.00006 -0.00130 -0.00138 -0.00269 -0.01309 D44 -2.00589 0.00012 0.00057 0.00160 0.00216 -2.00373 D45 2.10667 0.00009 0.00009 0.00039 0.00048 2.10715 D46 0.11117 0.00028 0.00195 0.00338 0.00534 0.11651 D47 -2.13563 -0.00011 -0.00093 -0.00045 -0.00140 -2.13702 D48 2.15206 0.00008 0.00093 0.00253 0.00346 2.15552 Item Value Threshold Converged? Maximum Force 0.001643 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.014642 0.001800 NO RMS Displacement 0.004138 0.001200 NO Predicted change in Energy=-1.554395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.852433 -4.511490 0.059441 2 6 0 -4.439051 -4.508347 -0.059910 3 6 0 -3.744807 -3.301087 -0.121722 4 6 0 -4.456125 -2.094736 -0.063200 5 6 0 -5.847540 -2.098008 0.056296 6 6 0 -6.552853 -3.307726 0.118150 7 6 0 -6.487289 -5.859430 0.112207 8 6 0 -3.798034 -5.852927 -0.108546 9 1 0 -2.660337 -3.294282 -0.214548 10 1 0 -3.916924 -1.149340 -0.111053 11 1 0 -6.391435 -1.155191 0.101533 12 1 0 -7.637302 -3.305979 0.211132 13 1 0 -7.232992 -5.990694 -0.700088 14 1 0 -3.067176 -5.986252 0.716295 15 16 0 -5.144194 -7.016195 -0.010888 16 1 0 -7.078105 -5.995350 1.042337 17 1 0 -3.193164 -5.985888 -1.029058 18 8 0 -5.043168 -7.764458 1.222825 19 8 0 -5.246512 -7.739654 -1.259156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418415 0.000000 3 C 2.437209 1.394014 0.000000 4 C 2.793818 2.413674 1.401671 0.000000 5 C 2.413489 2.794115 2.429111 1.396541 0.000000 6 C 1.393944 2.437489 2.818281 2.429095 1.401682 7 C 1.490895 2.459741 3.757799 4.281275 3.815849 8 C 2.459315 1.490357 2.552429 3.815644 4.281012 9 H 3.427265 2.159095 1.088457 2.164873 3.415069 10 H 3.883210 3.399730 2.158646 1.089404 2.157604 11 H 3.399565 3.883494 3.414580 2.157617 1.089391 12 H 2.159172 3.427529 3.906704 3.415004 2.164813 13 H 2.161220 3.226962 4.442514 4.826500 4.200547 14 H 3.219323 2.160727 2.893366 4.204841 4.825398 15 S 2.603861 2.605558 3.971473 4.969601 4.968679 16 H 2.161063 3.223465 4.441279 4.828228 4.204264 17 H 3.229611 2.162085 2.887166 4.203453 4.831079 18 O 3.548264 3.551426 4.838929 5.843307 5.840930 19 O 3.539334 3.539990 4.821800 5.824099 5.824073 6 7 8 9 10 6 C 0.000000 7 C 2.552553 0.000000 8 C 3.757454 2.698308 0.000000 9 H 3.906731 4.618692 2.802187 0.000000 10 H 3.414570 5.370435 4.705090 2.488072 0.000000 11 H 2.158644 4.705228 5.370157 4.312391 2.483633 12 H 1.088429 2.802219 4.618346 4.995150 4.312320 13 H 2.886246 1.110462 3.488243 5.330625 5.897624 14 H 4.436465 3.475367 1.110086 2.877271 4.980190 15 S 3.969094 1.776840 1.781818 4.479248 5.994682 16 H 2.890213 1.110261 3.479035 5.328433 5.899761 17 H 4.447037 3.488514 1.109454 2.862180 4.975818 18 O 4.833416 2.635923 2.641375 5.265586 6.841597 19 O 4.821357 2.637310 2.642297 5.247937 6.820424 11 12 13 14 15 11 H 0.000000 12 H 2.487988 0.000000 13 H 4.973219 2.863823 0.000000 14 H 5.896422 5.322134 4.400021 0.000000 15 S 5.993298 4.475554 2.426876 2.429729 0.000000 16 H 4.978330 2.869899 1.749302 4.024170 2.427225 17 H 5.902780 5.335761 4.053202 1.749894 2.429962 18 O 6.837948 5.256528 3.411622 2.706129 1.446428 19 O 6.820373 5.247390 2.705092 3.424373 1.446387 16 17 18 19 16 H 0.000000 17 H 4.402673 0.000000 18 O 2.702460 3.414206 0.000000 19 O 3.419678 2.710143 2.490421 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 0.698030 -0.708252 -0.004094 2 6 0 0.699361 0.710162 -0.004603 3 6 0 1.905724 1.408690 0.000105 4 6 0 3.112983 0.696513 0.003686 5 6 0 3.111498 -0.700027 0.002193 6 6 0 1.902689 -1.409589 -0.001624 7 6 0 -0.649095 -1.347018 -0.005015 8 6 0 -0.646029 1.351278 -0.012298 9 1 0 1.911137 2.497133 0.000966 10 1 0 4.057682 1.239036 0.007200 11 1 0 4.055009 -1.244594 0.004474 12 1 0 1.905829 -2.498013 -0.002630 13 1 0 -0.780785 -2.021580 0.867196 14 1 0 -0.778890 2.009649 -0.896145 15 16 0 -1.807594 0.000195 0.002432 16 1 0 -0.782865 -2.014494 -0.882090 17 1 0 -0.781140 2.031600 0.853610 18 8 0 -2.554022 -0.004350 -1.236510 19 8 0 -2.532908 0.002801 1.253810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5278500 0.6757347 0.5998978 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 340.9470136105 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001421 0.000112 -0.000013 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101635462018 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9971 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 -0.000397460 0.000146277 0.000002822 2 6 0.000366917 0.000264468 0.000047876 3 6 -0.000071460 -0.000476603 0.000022393 4 6 -0.000350593 0.000142387 0.000054499 5 6 0.000351722 0.000143978 -0.000050148 6 6 0.000092067 -0.000433477 -0.000028929 7 6 -0.001040064 0.000892000 -0.000080910 8 6 -0.000519101 -0.000700042 0.000072899 9 1 -0.000024882 0.000049477 0.000016753 10 1 0.000053319 -0.000020601 -0.000016004 11 1 -0.000053570 -0.000016822 0.000015310 12 1 0.000017383 0.000042891 -0.000023308 13 1 0.000147054 0.000007086 0.000042239 14 1 -0.000097897 -0.000011869 -0.000071275 15 16 0.001050514 -0.000033648 0.000068740 16 1 0.000127076 -0.000060644 0.000010395 17 1 -0.000034415 0.000034999 -0.000109037 18 8 0.000215658 -0.000035630 0.000080695 19 8 0.000167733 0.000065772 -0.000055012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050514 RMS 0.000297438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996020 RMS 0.000156006 Search for a local minimum. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 DE= -2.08D-05 DEPred=-1.55D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 3.4446D+00 7.9974D-02 Trust test= 1.34D+00 RLast= 2.67D-02 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00745 0.01600 0.01762 0.02084 0.02098 Eigenvalues --- 0.02128 0.02175 0.02187 0.02240 0.03022 Eigenvalues --- 0.03564 0.03873 0.04656 0.06869 0.07158 Eigenvalues --- 0.08064 0.08326 0.10207 0.10729 0.11067 Eigenvalues --- 0.12058 0.14653 0.15999 0.16000 0.16108 Eigenvalues --- 0.17813 0.21217 0.22000 0.22963 0.23676 Eigenvalues --- 0.24169 0.24678 0.31801 0.33613 0.33655 Eigenvalues --- 0.33805 0.34216 0.35106 0.35340 0.37124 Eigenvalues --- 0.37235 0.38102 0.39968 0.41938 0.43494 Eigenvalues --- 0.47085 0.47662 0.49135 0.59196 0.78196 Eigenvalues --- 0.92645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 RFO step: Lambda=-3.84413553D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82724 0.47809 -0.41896 0.11364 Iteration 1 RMS(Cart)= 0.00101011 RMS(Int)= 0.00002627 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00002625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68042 0.00022 0.00076 0.00044 0.00125 2.68167 R2 2.63417 -0.00032 -0.00021 -0.00050 -0.00070 2.63347 R3 2.81738 -0.00018 -0.00037 0.00003 -0.00033 2.81705 R4 2.63430 -0.00034 -0.00025 -0.00051 -0.00075 2.63355 R5 2.81637 0.00005 -0.00033 0.00025 -0.00007 2.81630 R6 2.64877 0.00014 -0.00028 0.00080 0.00051 2.64929 R7 2.05689 -0.00003 -0.00035 0.00002 -0.00033 2.05656 R8 2.63908 -0.00024 -0.00026 -0.00061 -0.00088 2.63820 R9 2.05867 0.00001 -0.00003 0.00004 0.00001 2.05869 R10 2.64879 0.00013 -0.00029 0.00080 0.00051 2.64930 R11 2.05865 0.00001 -0.00002 0.00005 0.00002 2.05867 R12 2.05683 -0.00002 -0.00033 0.00003 -0.00030 2.05653 R13 2.09847 -0.00013 -0.00069 -0.00003 -0.00071 2.09776 R14 3.35774 0.00100 -0.00041 0.00132 0.00088 3.35862 R15 2.09809 -0.00005 0.00014 -0.00007 0.00007 2.09816 R16 2.09776 -0.00012 -0.00085 0.00006 -0.00079 2.09697 R17 3.36715 -0.00091 -0.00043 -0.00071 -0.00117 3.36598 R18 2.09656 0.00007 0.00020 0.00033 0.00053 2.09709 R19 2.73335 0.00010 -0.00020 0.00016 -0.00004 2.73332 R20 2.73327 0.00000 -0.00008 -0.00014 -0.00022 2.73305 A1 2.09708 0.00001 -0.00003 -0.00010 -0.00013 2.09695 A2 2.01451 -0.00008 -0.00036 -0.00013 -0.00037 2.01414 A3 2.17160 0.00007 0.00036 0.00022 0.00050 2.17210 A4 2.09659 -0.00003 -0.00003 0.00001 -0.00002 2.09657 A5 2.01455 0.00009 -0.00029 -0.00012 -0.00030 2.01425 A6 2.17204 -0.00006 0.00029 0.00012 0.00032 2.17236 A7 2.08377 0.00003 -0.00023 0.00013 -0.00007 2.08370 A8 2.10063 0.00004 0.00020 0.00036 0.00054 2.10117 A9 2.09879 -0.00007 0.00003 -0.00049 -0.00048 2.09831 A10 2.10270 0.00000 0.00023 -0.00011 0.00012 2.10282 A11 2.08733 -0.00006 -0.00018 -0.00030 -0.00048 2.08685 A12 2.09315 0.00006 -0.00005 0.00041 0.00036 2.09352 A13 2.10266 -0.00002 0.00021 -0.00010 0.00012 2.10278 A14 2.09319 0.00007 -0.00004 0.00040 0.00035 2.09354 A15 2.08733 -0.00005 -0.00017 -0.00030 -0.00047 2.08686 A16 2.08358 0.00001 -0.00023 0.00017 -0.00003 2.08355 A17 2.10090 0.00004 0.00019 0.00029 0.00046 2.10136 A18 2.09871 -0.00005 0.00005 -0.00047 -0.00044 2.09827 A19 1.94651 0.00006 0.00048 -0.00001 0.00044 1.94695 A20 1.83825 -0.00019 0.00011 0.00003 0.00023 1.83848 A21 1.94650 0.00009 -0.00012 0.00012 -0.00001 1.94649 A22 1.96056 0.00004 -0.00023 -0.00003 -0.00029 1.96027 A23 1.81419 0.00004 0.00026 0.00054 0.00079 1.81498 A24 1.96122 -0.00003 -0.00053 -0.00066 -0.00119 1.96003 A25 1.94688 -0.00002 0.00052 -0.00022 0.00029 1.94717 A26 1.83616 0.00012 0.00008 0.00048 0.00063 1.83679 A27 1.94947 -0.00007 -0.00020 -0.00039 -0.00060 1.94887 A28 1.95872 -0.00009 -0.00015 0.00004 -0.00016 1.95857 A29 1.81642 0.00006 0.00026 0.00007 0.00035 1.81677 A30 1.95965 -0.00001 -0.00054 -0.00001 -0.00055 1.95910 A31 1.72121 0.00006 0.00004 -0.00024 -0.00018 1.72103 A32 1.90916 -0.00002 0.00114 -0.00061 0.00053 1.90970 A33 1.90892 -0.00013 -0.00024 -0.00050 -0.00074 1.90817 A34 2.07407 0.00008 0.00060 0.00020 0.00081 2.07488 A35 3.98323 0.00006 0.00174 -0.00040 0.00134 3.98458 A36 3.98298 -0.00005 0.00036 -0.00030 0.00007 3.98305 A37 4.07675 -0.00020 -0.00164 -0.00203 -0.00365 4.07310 A38 4.07368 0.00019 0.00211 0.00122 0.00334 4.07702 D1 -0.00227 0.00002 -0.00037 0.00009 -0.00028 -0.00256 D2 3.13789 0.00004 -0.00011 0.00053 0.00041 3.13830 D3 3.13833 0.00001 0.00017 -0.00013 0.00002 3.13836 D4 -0.00469 0.00004 0.00043 0.00031 0.00072 -0.00397 D5 0.00151 -0.00002 0.00029 -0.00027 0.00003 0.00155 D6 -3.14010 -0.00002 0.00166 -0.00146 0.00020 -3.13990 D7 -3.13900 -0.00001 -0.00029 -0.00002 -0.00030 -3.13930 D8 0.00257 -0.00001 0.00108 -0.00121 -0.00013 0.00244 D9 -2.13649 0.00006 -0.00018 0.00058 0.00038 -2.13611 D10 -0.00521 0.00002 -0.00011 0.00055 0.00043 -0.00477 D11 2.12688 -0.00009 -0.00071 -0.00016 -0.00087 2.12601 D12 1.00407 0.00006 0.00038 0.00034 0.00070 1.00477 D13 3.13535 0.00002 0.00045 0.00031 0.00075 3.13611 D14 -1.01574 -0.00009 -0.00015 -0.00039 -0.00055 -1.01630 D15 0.00135 0.00000 0.00020 0.00011 0.00031 0.00166 D16 -3.14028 0.00000 0.00162 -0.00107 0.00055 -3.13973 D17 -3.13868 -0.00003 -0.00009 -0.00037 -0.00045 -3.13913 D18 0.00288 -0.00003 0.00133 -0.00155 -0.00021 0.00267 D19 -2.11591 -0.00003 -0.00061 -0.00121 -0.00184 -2.11776 D20 0.01203 -0.00007 -0.00047 -0.00099 -0.00147 0.01056 D21 2.14257 -0.00004 -0.00116 -0.00092 -0.00208 2.14049 D22 1.02418 0.00000 -0.00034 -0.00076 -0.00112 1.02306 D23 -3.13107 -0.00004 -0.00019 -0.00053 -0.00074 -3.13181 D24 -1.00053 -0.00001 -0.00088 -0.00046 -0.00135 -1.00188 D25 0.00031 -0.00001 0.00005 -0.00014 -0.00009 0.00021 D26 3.14141 0.00000 0.00101 -0.00052 0.00049 -3.14128 D27 -3.14126 -0.00001 -0.00138 0.00104 -0.00033 -3.14159 D28 -0.00015 0.00000 -0.00041 0.00066 0.00025 0.00010 D29 -0.00106 0.00001 -0.00011 -0.00004 -0.00016 -0.00122 D30 3.14103 0.00001 -0.00103 0.00052 -0.00051 3.14052 D31 3.14102 0.00000 -0.00108 0.00034 -0.00074 3.14028 D32 -0.00008 -0.00001 -0.00199 0.00090 -0.00109 -0.00117 D33 0.00014 0.00000 -0.00005 0.00024 0.00019 0.00032 D34 -3.14144 0.00000 -0.00142 0.00143 0.00002 -3.14142 D35 3.14123 0.00001 0.00086 -0.00032 0.00054 -3.14142 D36 -0.00034 0.00001 -0.00051 0.00087 0.00037 0.00003 D37 0.01079 -0.00005 -0.00015 -0.00099 -0.00114 0.00965 D38 -1.98252 0.00004 0.00134 0.00003 0.00137 -1.98115 D39 2.13297 -0.00008 0.00039 -0.00100 -0.00061 2.13235 D40 0.13966 0.00001 0.00188 0.00002 0.00190 0.14156 D41 -2.11177 -0.00002 0.00019 -0.00078 -0.00059 -2.11237 D42 2.17811 0.00007 0.00169 0.00024 0.00191 2.18002 D43 -0.01309 0.00007 0.00036 0.00114 0.00149 -0.01160 D44 -2.00373 -0.00003 0.00038 -0.00048 -0.00011 -2.00384 D45 2.10715 0.00007 0.00095 0.00120 0.00216 2.10931 D46 0.11651 -0.00003 0.00097 -0.00042 0.00056 0.11707 D47 -2.13702 0.00008 0.00083 0.00132 0.00213 -2.13489 D48 2.15552 -0.00002 0.00085 -0.00031 0.00053 2.15605 Item Value Threshold Converged? Maximum Force 0.000996 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.004850 0.001800 NO RMS Displacement 0.001010 0.001200 YES Predicted change in Energy=-3.958955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.853270 -4.511215 0.059187 2 6 0 -4.439172 -4.508357 -0.059578 3 6 0 -3.744889 -3.301567 -0.121196 4 6 0 -4.456211 -2.094901 -0.062737 5 6 0 -5.847194 -2.097841 0.056352 6 6 0 -6.553116 -3.307539 0.117751 7 6 0 -6.487838 -5.859104 0.111804 8 6 0 -3.798885 -5.853227 -0.108663 9 1 0 -2.660596 -3.294372 -0.214032 10 1 0 -3.916470 -1.149825 -0.110946 11 1 0 -6.391165 -1.155076 0.102032 12 1 0 -7.637430 -3.304926 0.210417 13 1 0 -7.232708 -5.991139 -0.700616 14 1 0 -3.067304 -5.986952 0.714912 15 16 0 -5.144337 -7.016267 -0.009830 16 1 0 -7.078337 -5.995348 1.042130 17 1 0 -3.195402 -5.986208 -1.030419 18 8 0 -5.041171 -7.764022 1.223993 19 8 0 -5.243945 -7.739147 -1.258516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419079 0.000000 3 C 2.437428 1.393617 0.000000 4 C 2.793781 2.413518 1.401941 0.000000 5 C 2.413383 2.794021 2.429026 1.396075 0.000000 6 C 1.393575 2.437656 2.818381 2.429007 1.401950 7 C 1.490721 2.459862 3.757533 4.281027 3.815835 8 C 2.459608 1.490320 2.552262 3.815652 4.280856 9 H 3.427612 2.158923 1.088284 2.164683 3.414558 10 H 3.883179 3.399352 2.158597 1.089410 2.157410 11 H 3.399240 3.883412 3.414679 2.157422 1.089402 12 H 2.158988 3.427827 3.906643 3.414518 2.164656 13 H 2.161093 3.226982 4.442342 4.826644 4.201240 14 H 3.220153 2.160579 2.893007 4.204980 4.825627 15 S 2.604349 2.605637 3.971127 4.969523 4.968833 16 H 2.160929 3.223366 4.440907 4.828018 4.204525 17 H 3.229103 2.161837 2.887199 4.203370 4.830370 18 O 3.549230 3.550959 4.837704 5.842669 5.841119 19 O 3.539373 3.538801 4.820039 5.823051 5.823840 6 7 8 9 10 6 C 0.000000 7 C 2.552407 0.000000 8 C 3.757337 2.697983 0.000000 9 H 3.906657 4.618636 2.802596 0.000000 10 H 3.414664 5.370182 4.704872 2.487354 0.000000 11 H 2.158604 4.705031 5.370003 4.312033 2.483849 12 H 1.088270 2.802697 4.618450 4.994912 4.311993 13 H 2.886742 1.110085 3.487201 5.330433 5.897751 14 H 4.436975 3.475650 1.109671 2.877209 4.980053 15 S 3.969332 1.777306 1.781199 4.479193 5.994416 16 H 2.890441 1.110296 3.478409 5.328193 5.899667 17 H 4.446100 3.487257 1.109733 2.863300 4.975538 18 O 4.834252 2.637902 2.640148 5.264297 6.840659 19 O 4.821533 2.638107 2.639518 5.246014 6.818964 11 12 13 14 15 11 H 0.000000 12 H 2.487324 0.000000 13 H 4.973926 2.865226 0.000000 14 H 5.896669 5.322954 4.399355 0.000000 15 S 5.993384 4.476391 2.426802 2.428746 0.000000 16 H 4.978375 2.871010 1.749574 4.024367 2.426778 17 H 5.902134 5.334844 4.050757 1.750025 2.429191 18 O 6.838088 5.258463 3.413220 2.704310 1.446409 19 O 6.820351 5.248699 2.705912 3.420873 1.446269 16 17 18 19 16 H 0.000000 17 H 4.401445 0.000000 18 O 2.703947 3.413188 0.000000 19 O 3.420351 2.705799 2.490901 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 0.698486 -0.708995 -0.003618 2 6 0 0.699045 0.710083 -0.004604 3 6 0 1.904698 1.409046 -0.000212 4 6 0 3.112516 0.697285 0.003148 5 6 0 3.111841 -0.698789 0.001862 6 6 0 1.903297 -1.409335 -0.001335 7 6 0 -0.648369 -1.347924 -0.004266 8 6 0 -0.646857 1.350048 -0.011492 9 1 0 1.910127 2.497315 0.000802 10 1 0 4.056709 1.240700 0.006878 11 1 0 4.055489 -1.243146 0.003486 12 1 0 1.907675 -2.497595 -0.002164 13 1 0 -0.780457 -2.021794 0.867940 14 1 0 -0.780493 2.009305 -0.894040 15 16 0 -1.807727 -0.000829 0.002041 16 1 0 -0.782381 -2.015043 -0.881621 17 1 0 -0.782077 2.028944 0.855874 18 8 0 -2.553854 -0.003359 -1.237067 19 8 0 -2.532259 0.004117 1.253729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277820 0.6757840 0.5999596 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 340.9561062421 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000013 -0.000106 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101639271329 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9971 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 0.000058560 0.000084225 -0.000020601 2 6 -0.000030383 0.000149417 0.000037538 3 6 -0.000106327 -0.000349022 0.000020010 4 6 -0.000141623 0.000159931 -0.000003954 5 6 0.000138393 0.000159300 -0.000003282 6 6 0.000113453 -0.000343206 -0.000012755 7 6 -0.000888276 0.000494545 0.000188613 8 6 -0.000397397 -0.000421390 -0.000050067 9 1 0.000068600 0.000020297 0.000021146 10 1 0.000046695 -0.000002654 0.000010157 11 1 -0.000045927 -0.000003308 -0.000005962 12 1 -0.000067736 0.000019310 -0.000022537 13 1 0.000030802 0.000020183 -0.000062245 14 1 0.000072906 -0.000005394 0.000061750 15 16 0.001293452 0.000154235 -0.000091776 16 1 0.000063006 -0.000002111 -0.000021082 17 1 -0.000043493 0.000037691 -0.000029171 18 8 -0.000055548 -0.000033002 0.000062829 19 8 -0.000109160 -0.000139048 -0.000078612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293452 RMS 0.000250843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780365 RMS 0.000109715 Search for a local minimum. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 DE= -3.81D-06 DEPred=-3.96D-06 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 9.24D-03 DXNew= 3.4446D+00 2.7706D-02 Trust test= 9.62D-01 RLast= 9.24D-03 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00671 0.01591 0.01774 0.02082 0.02095 Eigenvalues --- 0.02128 0.02184 0.02187 0.02239 0.03225 Eigenvalues --- 0.03802 0.03821 0.05677 0.06830 0.07549 Eigenvalues --- 0.07939 0.08258 0.10235 0.10779 0.11159 Eigenvalues --- 0.12037 0.13361 0.16000 0.16000 0.16108 Eigenvalues --- 0.18330 0.21286 0.22000 0.22803 0.23015 Eigenvalues --- 0.24241 0.24696 0.29862 0.33480 0.33654 Eigenvalues --- 0.33805 0.34089 0.35132 0.35349 0.37158 Eigenvalues --- 0.37283 0.37978 0.40141 0.41938 0.43057 Eigenvalues --- 0.47174 0.47663 0.49271 0.59912 0.78526 Eigenvalues --- 0.80806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.77539801D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29830 -0.11817 -0.31424 0.15932 -0.02521 Iteration 1 RMS(Cart)= 0.00115846 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68167 -0.00004 0.00061 0.00012 0.00072 2.68239 R2 2.63347 -0.00019 -0.00031 -0.00036 -0.00067 2.63280 R3 2.81705 -0.00008 0.00006 -0.00025 -0.00019 2.81686 R4 2.63355 -0.00018 -0.00030 -0.00040 -0.00071 2.63285 R5 2.81630 0.00005 0.00009 -0.00007 0.00001 2.81631 R6 2.64929 0.00016 0.00044 0.00013 0.00057 2.64986 R7 2.05656 0.00007 -0.00010 0.00006 -0.00004 2.05652 R8 2.63820 -0.00006 -0.00046 -0.00015 -0.00060 2.63759 R9 2.05869 0.00002 0.00004 -0.00001 0.00003 2.05871 R10 2.64930 0.00015 0.00044 0.00012 0.00057 2.64987 R11 2.05867 0.00002 0.00003 0.00000 0.00003 2.05870 R12 2.05653 0.00007 -0.00010 0.00007 -0.00002 2.05651 R13 2.09776 0.00002 -0.00026 -0.00014 -0.00041 2.09735 R14 3.35862 0.00078 0.00016 0.00127 0.00144 3.36006 R15 2.09816 -0.00005 0.00015 -0.00033 -0.00018 2.09798 R16 2.09697 0.00009 -0.00033 0.00009 -0.00023 2.09674 R17 3.36598 -0.00057 -0.00046 -0.00059 -0.00104 3.36494 R18 2.09709 0.00000 0.00030 -0.00008 0.00022 2.09731 R19 2.73332 0.00007 -0.00003 -0.00007 -0.00009 2.73322 R20 2.73305 0.00014 -0.00013 0.00027 0.00014 2.73320 A1 2.09695 0.00003 -0.00006 -0.00007 -0.00012 2.09683 A2 2.01414 0.00002 -0.00018 0.00024 0.00004 2.01418 A3 2.17210 -0.00005 0.00024 -0.00017 0.00008 2.17218 A4 2.09657 0.00000 -0.00004 0.00003 -0.00001 2.09656 A5 2.01425 0.00011 -0.00019 0.00022 0.00001 2.01426 A6 2.17236 -0.00010 0.00024 -0.00025 0.00000 2.17236 A7 2.08370 0.00005 0.00002 0.00008 0.00010 2.08379 A8 2.10117 0.00000 0.00023 0.00018 0.00042 2.10159 A9 2.09831 -0.00005 -0.00026 -0.00026 -0.00052 2.09780 A10 2.10282 -0.00006 0.00002 -0.00008 -0.00006 2.10276 A11 2.08685 -0.00001 -0.00019 -0.00028 -0.00047 2.08638 A12 2.09352 0.00007 0.00017 0.00036 0.00053 2.09404 A13 2.10278 -0.00006 0.00002 -0.00007 -0.00005 2.10273 A14 2.09354 0.00007 0.00016 0.00035 0.00052 2.09406 A15 2.08686 -0.00001 -0.00019 -0.00028 -0.00047 2.08639 A16 2.08355 0.00004 0.00003 0.00011 0.00014 2.08369 A17 2.10136 0.00000 0.00021 0.00015 0.00036 2.10173 A18 2.09827 -0.00004 -0.00025 -0.00026 -0.00050 2.09777 A19 1.94695 0.00006 0.00029 -0.00002 0.00027 1.94721 A20 1.83848 -0.00022 0.00018 -0.00058 -0.00042 1.83806 A21 1.94649 0.00005 -0.00026 0.00039 0.00013 1.94662 A22 1.96027 0.00004 0.00000 -0.00048 -0.00047 1.95979 A23 1.81498 0.00001 0.00030 0.00075 0.00106 1.81604 A24 1.96003 0.00006 -0.00052 -0.00004 -0.00056 1.95947 A25 1.94717 -0.00002 0.00033 -0.00027 0.00006 1.94723 A26 1.83679 0.00004 0.00033 -0.00016 0.00017 1.83696 A27 1.94887 -0.00004 -0.00040 -0.00003 -0.00043 1.94844 A28 1.95857 -0.00001 -0.00002 0.00003 0.00002 1.95859 A29 1.81677 0.00002 0.00017 0.00029 0.00046 1.81722 A30 1.95910 0.00001 -0.00042 0.00012 -0.00030 1.95880 A31 1.72103 0.00005 -0.00007 0.00029 0.00021 1.72124 A32 1.90970 -0.00003 -0.00035 0.00015 -0.00020 1.90950 A33 1.90817 0.00000 -0.00044 0.00027 -0.00017 1.90800 A34 2.07488 -0.00002 0.00027 0.00010 0.00036 2.07524 A35 3.98458 -0.00005 -0.00008 0.00024 0.00016 3.98474 A36 3.98305 -0.00002 -0.00017 0.00036 0.00019 3.98325 A37 4.07310 0.00009 -0.00023 0.00105 0.00082 4.07392 A38 4.07702 -0.00004 -0.00023 -0.00052 -0.00075 4.07627 D1 -0.00256 0.00002 0.00035 0.00071 0.00106 -0.00149 D2 3.13830 0.00003 0.00083 0.00057 0.00139 3.13969 D3 3.13836 0.00003 0.00096 0.00063 0.00159 3.13995 D4 -0.00397 0.00003 0.00143 0.00049 0.00192 -0.00205 D5 0.00155 -0.00001 -0.00026 -0.00040 -0.00066 0.00089 D6 -3.13990 -0.00002 -0.00062 -0.00001 -0.00064 -3.14053 D7 -3.13930 -0.00002 -0.00092 -0.00031 -0.00124 -3.14054 D8 0.00244 -0.00003 -0.00128 0.00007 -0.00121 0.00123 D9 -2.13611 0.00003 -0.00123 0.00073 -0.00050 -2.13660 D10 -0.00477 -0.00002 -0.00095 -0.00024 -0.00119 -0.00597 D11 2.12601 -0.00006 -0.00163 -0.00044 -0.00206 2.12394 D12 1.00477 0.00003 -0.00060 0.00065 0.00006 1.00483 D13 3.13611 -0.00002 -0.00032 -0.00032 -0.00064 3.13547 D14 -1.01630 -0.00005 -0.00100 -0.00051 -0.00151 -1.01781 D15 0.00166 -0.00001 -0.00023 -0.00045 -0.00068 0.00098 D16 -3.13973 -0.00002 -0.00057 -0.00002 -0.00060 -3.14033 D17 -3.13913 -0.00002 -0.00074 -0.00030 -0.00104 -3.14017 D18 0.00267 -0.00003 -0.00109 0.00013 -0.00096 0.00171 D19 -2.11776 -0.00002 -0.00150 -0.00027 -0.00177 -2.11953 D20 0.01056 -0.00002 -0.00113 -0.00048 -0.00161 0.00895 D21 2.14049 -0.00002 -0.00166 -0.00044 -0.00211 2.13838 D22 1.02306 -0.00002 -0.00101 -0.00042 -0.00143 1.02163 D23 -3.13181 -0.00002 -0.00064 -0.00063 -0.00126 -3.13307 D24 -1.00188 -0.00001 -0.00117 -0.00059 -0.00176 -1.00364 D25 0.00021 0.00000 0.00001 -0.00011 -0.00010 0.00011 D26 -3.14128 0.00000 -0.00009 0.00030 0.00020 -3.14108 D27 -3.14159 0.00000 0.00036 -0.00054 -0.00018 3.14142 D28 0.00010 0.00000 0.00025 -0.00013 0.00012 0.00023 D29 -0.00122 0.00001 0.00007 0.00043 0.00050 -0.00072 D30 3.14052 0.00001 0.00019 -0.00011 0.00008 3.14060 D31 3.14028 0.00001 0.00018 0.00002 0.00020 3.14048 D32 -0.00117 0.00001 0.00030 -0.00052 -0.00022 -0.00139 D33 0.00032 0.00000 0.00005 -0.00017 -0.00012 0.00021 D34 -3.14142 0.00000 0.00041 -0.00055 -0.00014 -3.14156 D35 -3.14142 0.00000 -0.00007 0.00037 0.00031 -3.14111 D36 0.00003 0.00000 0.00030 -0.00001 0.00028 0.00031 D37 0.00965 0.00001 0.00023 -0.00005 0.00018 0.00983 D38 -1.98115 -0.00005 0.00005 -0.00037 -0.00032 -1.98147 D39 2.13235 -0.00004 0.00069 -0.00073 -0.00004 2.13232 D40 0.14156 -0.00010 0.00051 -0.00105 -0.00054 0.14102 D41 -2.11237 0.00005 0.00074 -0.00012 0.00062 -2.11175 D42 2.18002 -0.00001 0.00056 -0.00045 0.00011 2.18013 D43 -0.01160 0.00001 0.00047 0.00029 0.00076 -0.01084 D44 -2.00384 0.00002 0.00039 0.00106 0.00145 -2.00239 D45 2.10931 0.00000 0.00107 -0.00012 0.00095 2.11026 D46 0.11707 0.00002 0.00099 0.00065 0.00164 0.11871 D47 -2.13489 0.00003 0.00099 0.00035 0.00135 -2.13354 D48 2.15605 0.00004 0.00091 0.00112 0.00204 2.15809 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.004335 0.001800 NO RMS Displacement 0.001158 0.001200 YES Predicted change in Energy=-1.592900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.853678 -4.511182 0.058775 2 6 0 -4.439152 -4.508390 -0.059422 3 6 0 -3.744913 -3.301950 -0.119927 4 6 0 -4.456253 -2.094928 -0.061789 5 6 0 -5.847047 -2.097759 0.055750 6 6 0 -6.553207 -3.307695 0.116538 7 6 0 -6.488243 -5.858921 0.112365 8 6 0 -3.799004 -5.853297 -0.109572 9 1 0 -2.660555 -3.294339 -0.211738 10 1 0 -3.915877 -1.150166 -0.109381 11 1 0 -6.391465 -1.155220 0.101156 12 1 0 -7.637596 -3.304504 0.208145 13 1 0 -7.233048 -5.991761 -0.699689 14 1 0 -3.066531 -5.987304 0.712998 15 16 0 -5.143826 -7.016138 -0.009752 16 1 0 -7.077400 -5.995194 1.043424 17 1 0 -3.196946 -5.985804 -1.032468 18 8 0 -5.040226 -7.762758 1.224663 19 8 0 -5.244471 -7.739723 -1.258034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419459 0.000000 3 C 2.437430 1.393243 0.000000 4 C 2.793854 2.413524 1.402244 0.000000 5 C 2.413435 2.794025 2.428973 1.395755 0.000000 6 C 1.393219 2.437593 2.818238 2.428955 1.402250 7 C 1.490619 2.460126 3.757382 4.281000 3.815846 8 C 2.459938 1.490328 2.551941 3.815704 4.280873 9 H 3.427816 2.158826 1.088264 2.164625 3.414247 10 H 3.883269 3.399115 2.158591 1.089424 2.157456 11 H 3.399043 3.883435 3.414904 2.157464 1.089418 12 H 2.158877 3.427971 3.906485 3.414218 2.164608 13 H 2.161028 3.227412 4.442780 4.827299 4.201778 14 H 3.221045 2.160534 2.892247 4.205022 4.826158 15 S 2.604494 2.605347 3.970426 4.969283 4.968829 16 H 2.160861 3.222920 4.439867 4.827420 4.204673 17 H 3.228551 2.161630 2.887225 4.203211 4.829508 18 O 3.548767 3.549799 4.835759 5.841257 5.840337 19 O 3.539575 3.539311 4.820559 5.823745 5.824164 6 7 8 9 10 6 C 0.000000 7 C 2.552057 0.000000 8 C 3.757239 2.698387 0.000000 9 H 3.906492 4.618801 2.802637 0.000000 10 H 3.414891 5.370159 4.704583 2.486722 0.000000 11 H 2.158598 4.704710 5.370026 4.312010 2.484530 12 H 1.088257 2.802719 4.618666 4.994732 4.311982 13 H 2.886628 1.109871 3.487129 5.331218 5.898570 14 H 4.437677 3.476399 1.109548 2.876111 4.979518 15 S 3.969238 1.778066 1.780648 4.478752 5.993948 16 H 2.890769 1.110202 3.478134 5.327155 5.899024 17 H 4.444881 3.487029 1.109850 2.864489 4.975173 18 O 4.833698 2.637907 2.639481 5.262400 6.838875 19 O 4.821318 2.638631 2.639497 5.247171 6.819591 11 12 13 14 15 11 H 0.000000 12 H 2.486707 0.000000 13 H 4.974107 2.865165 0.000000 14 H 5.897336 5.324183 4.399496 0.000000 15 S 5.993268 4.476895 2.426976 2.428172 0.000000 16 H 4.978326 2.872512 1.750052 4.024464 2.426976 17 H 5.901237 5.333654 4.049802 1.750331 2.428555 18 O 6.837227 5.258866 3.412921 2.703611 1.446359 19 O 6.820460 5.248609 2.705838 3.420433 1.446345 16 17 18 19 16 H 0.000000 17 H 4.400834 0.000000 18 O 2.703185 3.413193 0.000000 19 O 3.420485 2.705452 2.491191 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 0.698526 -0.709363 -0.003502 2 6 0 0.698893 0.710096 -0.004224 3 6 0 1.904136 1.409024 -0.000501 4 6 0 3.112373 0.697379 0.002754 5 6 0 3.111929 -0.698376 0.002143 6 6 0 1.903209 -1.409213 -0.000867 7 6 0 -0.648121 -1.348489 -0.005521 8 6 0 -0.647103 1.349894 -0.009656 9 1 0 1.909886 2.497273 0.000151 10 1 0 4.056203 1.241456 0.006154 11 1 0 4.055399 -1.243073 0.003752 12 1 0 1.908261 -2.497458 -0.001299 13 1 0 -0.780959 -2.022872 0.865901 14 1 0 -0.781077 2.010650 -0.890876 15 16 0 -1.807654 -0.000548 0.002006 16 1 0 -0.782097 -2.013808 -0.884127 17 1 0 -0.781915 2.026925 0.859379 18 8 0 -2.552637 -0.002004 -1.237734 19 8 0 -2.532899 0.002500 1.253374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275334 0.6758574 0.6000220 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 340.9606166007 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000294 0.000047 -0.000028 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101641858506 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9971 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 0.000247521 -0.000002801 -0.000000383 2 6 -0.000234658 0.000049231 0.000044032 3 6 -0.000069810 -0.000127099 -0.000002072 4 6 -0.000005513 0.000103590 -0.000035471 5 6 0.000004714 0.000101421 0.000034077 6 6 0.000075097 -0.000127192 -0.000003618 7 6 -0.000533931 0.000297640 0.000110613 8 6 -0.000330145 -0.000332524 -0.000162181 9 1 0.000084665 -0.000002001 0.000015076 10 1 0.000017756 0.000003801 0.000021491 11 1 -0.000017700 0.000003500 -0.000021118 12 1 -0.000082560 -0.000003328 -0.000012379 13 1 -0.000049280 0.000017009 -0.000077033 14 1 0.000138547 -0.000008592 0.000100221 15 16 0.000848075 0.000174931 -0.000059167 16 1 0.000019821 0.000005471 -0.000029787 17 1 -0.000012421 0.000050469 0.000009162 18 8 -0.000031108 -0.000109030 0.000067547 19 8 -0.000069071 -0.000094496 0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848075 RMS 0.000170720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530722 RMS 0.000076938 Search for a local minimum. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 DE= -2.59D-06 DEPred=-1.59D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-03 DXNew= 3.4446D+00 2.4557D-02 Trust test= 1.62D+00 RLast= 8.19D-03 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00652 0.01585 0.01781 0.02084 0.02119 Eigenvalues --- 0.02144 0.02187 0.02205 0.02239 0.03156 Eigenvalues --- 0.03326 0.03810 0.05629 0.06965 0.07552 Eigenvalues --- 0.07701 0.08271 0.10398 0.10745 0.11147 Eigenvalues --- 0.11778 0.14115 0.16000 0.16000 0.16106 Eigenvalues --- 0.18646 0.21408 0.21999 0.22593 0.23368 Eigenvalues --- 0.24443 0.24717 0.29168 0.33571 0.33654 Eigenvalues --- 0.33805 0.34043 0.35168 0.35361 0.37183 Eigenvalues --- 0.37662 0.37796 0.40312 0.41936 0.42326 Eigenvalues --- 0.47379 0.47663 0.48291 0.57548 0.62548 Eigenvalues --- 0.79728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.12084113D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11438 -1.12421 -0.12923 0.16464 -0.02558 Iteration 1 RMS(Cart)= 0.00134569 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68239 -0.00016 0.00027 -0.00008 0.00019 2.68258 R2 2.63280 -0.00003 -0.00061 0.00015 -0.00046 2.63234 R3 2.81686 -0.00002 -0.00020 0.00017 -0.00003 2.81683 R4 2.63285 -0.00002 -0.00065 0.00016 -0.00049 2.63236 R5 2.81631 0.00008 0.00000 0.00033 0.00033 2.81664 R6 2.64986 0.00010 0.00041 0.00031 0.00072 2.65058 R7 2.05652 0.00008 0.00009 0.00016 0.00025 2.05678 R8 2.63759 0.00002 -0.00039 -0.00009 -0.00049 2.63711 R9 2.05871 0.00001 0.00002 -0.00002 0.00001 2.05872 R10 2.64987 0.00009 0.00041 0.00031 0.00072 2.65058 R11 2.05870 0.00001 0.00002 -0.00001 0.00001 2.05871 R12 2.05651 0.00008 0.00010 0.00016 0.00026 2.05677 R13 2.09735 0.00009 -0.00022 0.00025 0.00003 2.09738 R14 3.36006 0.00053 0.00161 0.00041 0.00202 3.36208 R15 2.09798 -0.00004 -0.00032 -0.00001 -0.00033 2.09765 R16 2.09674 0.00017 0.00004 0.00045 0.00049 2.09723 R17 3.36494 -0.00036 -0.00076 -0.00074 -0.00149 3.36344 R18 2.09731 -0.00002 0.00002 0.00011 0.00013 2.09744 R19 2.73322 0.00011 0.00001 0.00019 0.00021 2.73343 R20 2.73320 0.00005 0.00026 -0.00020 0.00006 2.73326 A1 2.09683 0.00003 -0.00010 -0.00005 -0.00015 2.09668 A2 2.01418 0.00003 0.00027 -0.00007 0.00020 2.01438 A3 2.17218 -0.00006 -0.00017 0.00012 -0.00005 2.17213 A4 2.09656 0.00000 0.00001 0.00002 0.00002 2.09659 A5 2.01426 0.00009 0.00025 -0.00011 0.00014 2.01440 A6 2.17236 -0.00009 -0.00026 0.00009 -0.00016 2.17220 A7 2.08379 0.00004 0.00016 0.00004 0.00020 2.08400 A8 2.10159 -0.00002 0.00028 0.00005 0.00033 2.10193 A9 2.09780 -0.00002 -0.00045 -0.00009 -0.00054 2.09726 A10 2.10276 -0.00005 -0.00014 -0.00005 -0.00019 2.10258 A11 2.08638 0.00001 -0.00039 -0.00001 -0.00040 2.08598 A12 2.09404 0.00004 0.00053 0.00006 0.00059 2.09463 A13 2.10273 -0.00005 -0.00013 -0.00004 -0.00017 2.10256 A14 2.09406 0.00004 0.00052 0.00005 0.00057 2.09464 A15 2.08639 0.00001 -0.00039 -0.00002 -0.00041 2.08599 A16 2.08369 0.00003 0.00020 0.00007 0.00027 2.08396 A17 2.10173 -0.00002 0.00024 0.00001 0.00024 2.10197 A18 2.09777 -0.00001 -0.00044 -0.00008 -0.00052 2.09725 A19 1.94721 0.00004 0.00014 0.00003 0.00016 1.94738 A20 1.83806 -0.00015 -0.00072 -0.00001 -0.00074 1.83733 A21 1.94662 0.00003 0.00029 -0.00004 0.00025 1.94687 A22 1.95979 0.00005 -0.00044 0.00018 -0.00026 1.95953 A23 1.81604 -0.00001 0.00106 -0.00010 0.00097 1.81700 A24 1.95947 0.00005 -0.00031 -0.00006 -0.00037 1.95910 A25 1.94723 -0.00001 -0.00011 -0.00020 -0.00031 1.94692 A26 1.83696 0.00002 -0.00017 0.00024 0.00007 1.83703 A27 1.94844 -0.00004 -0.00025 -0.00026 -0.00051 1.94793 A28 1.95859 0.00000 -0.00005 0.00030 0.00025 1.95884 A29 1.81722 -0.00001 0.00048 -0.00039 0.00009 1.81732 A30 1.95880 0.00003 0.00009 0.00030 0.00039 1.95919 A31 1.72124 0.00002 0.00039 -0.00004 0.00035 1.72159 A32 1.90950 0.00000 -0.00015 -0.00044 -0.00058 1.90891 A33 1.90800 0.00005 -0.00009 0.00012 0.00003 1.90804 A34 2.07524 -0.00007 0.00008 -0.00025 -0.00016 2.07508 A35 3.98474 -0.00007 -0.00007 -0.00068 -0.00075 3.98399 A36 3.98325 -0.00002 0.00000 -0.00013 -0.00013 3.98312 A37 4.07392 0.00005 0.00054 0.00004 0.00058 4.07450 A38 4.07627 -0.00002 -0.00020 -0.00023 -0.00043 4.07584 D1 -0.00149 0.00001 0.00156 -0.00027 0.00129 -0.00020 D2 3.13969 0.00002 0.00191 -0.00018 0.00173 3.14142 D3 3.13995 0.00001 0.00176 -0.00034 0.00143 3.14137 D4 -0.00205 0.00002 0.00210 -0.00025 0.00186 -0.00019 D5 0.00089 -0.00001 -0.00100 0.00008 -0.00092 -0.00003 D6 -3.14053 -0.00002 -0.00099 -0.00013 -0.00113 3.14153 D7 -3.14054 -0.00001 -0.00122 0.00015 -0.00106 3.14158 D8 0.00123 -0.00001 -0.00121 -0.00006 -0.00127 -0.00005 D9 -2.13660 0.00001 -0.00025 0.00040 0.00015 -2.13646 D10 -0.00597 0.00000 -0.00117 0.00062 -0.00055 -0.00651 D11 2.12394 -0.00002 -0.00185 0.00053 -0.00132 2.12263 D12 1.00483 0.00001 -0.00004 0.00033 0.00028 1.00511 D13 3.13547 0.00000 -0.00096 0.00055 -0.00041 3.13506 D14 -1.01781 -0.00002 -0.00164 0.00046 -0.00118 -1.01899 D15 0.00098 -0.00001 -0.00093 0.00014 -0.00080 0.00018 D16 -3.14033 -0.00001 -0.00088 -0.00016 -0.00103 -3.14136 D17 -3.14017 -0.00001 -0.00131 0.00004 -0.00127 -3.14144 D18 0.00171 -0.00002 -0.00125 -0.00025 -0.00151 0.00021 D19 -2.11953 -0.00003 -0.00167 -0.00066 -0.00233 -2.12186 D20 0.00895 -0.00003 -0.00190 -0.00026 -0.00216 0.00679 D21 2.13838 0.00000 -0.00204 0.00011 -0.00193 2.13645 D22 1.02163 -0.00003 -0.00131 -0.00057 -0.00188 1.01976 D23 -3.13307 -0.00002 -0.00154 -0.00016 -0.00170 -3.13477 D24 -1.00364 0.00001 -0.00168 0.00020 -0.00148 -1.00512 D25 0.00011 0.00000 -0.00024 0.00019 -0.00006 0.00006 D26 -3.14108 -0.00001 0.00009 -0.00040 -0.00031 -3.14139 D27 3.14142 0.00001 -0.00030 0.00048 0.00018 -3.14158 D28 0.00023 0.00000 0.00004 -0.00010 -0.00007 0.00016 D29 -0.00072 0.00000 0.00080 -0.00038 0.00043 -0.00029 D30 3.14060 0.00001 0.00038 0.00031 0.00069 3.14129 D31 3.14048 0.00001 0.00047 0.00021 0.00068 3.14115 D32 -0.00139 0.00002 0.00005 0.00089 0.00095 -0.00045 D33 0.00021 0.00000 -0.00017 0.00024 0.00007 0.00027 D34 -3.14156 0.00001 -0.00018 0.00046 0.00028 -3.14128 D35 -3.14111 -0.00001 0.00025 -0.00044 -0.00020 -3.14131 D36 0.00031 0.00000 0.00024 -0.00023 0.00001 0.00032 D37 0.00983 -0.00001 0.00002 -0.00067 -0.00066 0.00917 D38 -1.98147 -0.00004 -0.00028 -0.00077 -0.00105 -1.98252 D39 2.13232 -0.00003 -0.00054 -0.00054 -0.00108 2.13123 D40 0.14102 -0.00006 -0.00084 -0.00064 -0.00148 0.13954 D41 -2.11175 0.00002 0.00031 -0.00059 -0.00028 -2.11203 D42 2.18013 -0.00001 0.00001 -0.00068 -0.00067 2.17947 D43 -0.01084 0.00002 0.00102 0.00055 0.00157 -0.00927 D44 -2.00239 0.00000 0.00124 0.00007 0.00131 -2.00108 D45 2.11026 0.00002 0.00075 0.00063 0.00139 2.11165 D46 0.11871 0.00000 0.00097 0.00016 0.00113 0.11984 D47 -2.13354 0.00004 0.00139 0.00054 0.00193 -2.13162 D48 2.15809 0.00001 0.00161 0.00006 0.00167 2.15976 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.004710 0.001800 NO RMS Displacement 0.001346 0.001200 NO Predicted change in Energy=-1.376667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.854044 -4.511199 0.058539 2 6 0 -4.439386 -4.508525 -0.059291 3 6 0 -3.745054 -3.302381 -0.118681 4 6 0 -4.456231 -2.094808 -0.060785 5 6 0 -5.846886 -2.097468 0.055340 6 6 0 -6.553241 -3.307763 0.115458 7 6 0 -6.488917 -5.858744 0.112865 8 6 0 -3.799210 -5.853556 -0.110903 9 1 0 -2.660458 -3.294523 -0.209246 10 1 0 -3.915087 -1.150428 -0.107275 11 1 0 -6.391799 -1.155170 0.099963 12 1 0 -7.637880 -3.304057 0.205730 13 1 0 -7.233473 -5.992188 -0.699338 14 1 0 -3.065118 -5.987425 0.710592 15 16 0 -5.143151 -7.016043 -0.009197 16 1 0 -7.077226 -5.994988 1.044258 17 1 0 -3.198621 -5.985187 -1.034960 18 8 0 -5.038433 -7.761855 1.225741 19 8 0 -5.245224 -7.740725 -1.256765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419560 0.000000 3 C 2.437312 1.392985 0.000000 4 C 2.794112 2.413776 1.402626 0.000000 5 C 2.413744 2.794172 2.428951 1.395497 0.000000 6 C 1.392973 2.437366 2.817937 2.428945 1.402628 7 C 1.490601 2.460347 3.757312 4.281259 3.816112 8 C 2.460280 1.490502 2.551762 3.816068 4.281216 9 H 3.427974 2.158906 1.088399 2.164754 3.414129 10 H 3.883533 3.399119 2.158690 1.089427 2.157585 11 H 3.399091 3.883589 3.415198 2.157587 1.089424 12 H 2.158918 3.428024 3.906321 3.414118 2.164748 13 H 2.161140 3.227667 4.443117 4.828083 4.202500 14 H 3.222193 2.160666 2.891275 4.205079 4.826941 15 S 2.604650 2.604888 3.969628 4.969213 4.969084 16 H 2.160890 3.222669 4.439136 4.827228 4.205039 17 H 3.227949 2.161471 2.887144 4.203052 4.828708 18 O 3.548852 3.548848 4.833964 5.840337 5.840267 19 O 3.539848 3.539835 4.821269 5.824882 5.824943 6 7 8 9 10 6 C 0.000000 7 C 2.551793 0.000000 8 C 3.757258 2.699004 0.000000 9 H 3.906325 4.619100 2.802692 0.000000 10 H 3.415195 5.370410 4.704557 2.486289 0.000000 11 H 2.158693 4.704594 5.370364 4.312232 2.485371 12 H 1.088395 2.802707 4.619047 4.994700 4.312224 13 H 2.886649 1.109885 3.487066 5.331984 5.899564 14 H 4.438669 3.477965 1.109805 2.874296 4.978744 15 S 3.969287 1.779137 1.779858 4.478113 5.993597 16 H 2.891091 1.110028 3.478475 5.326502 5.898721 17 H 4.443595 3.487053 1.109917 2.865502 4.974818 18 O 4.833871 2.638983 2.638919 5.260324 6.837383 19 O 4.821313 2.639036 2.639197 5.248526 6.820748 11 12 13 14 15 11 H 0.000000 12 H 2.486286 0.000000 13 H 4.974337 2.865090 0.000000 14 H 5.898335 5.325928 4.400353 0.000000 15 S 5.993402 4.477579 2.427761 2.427833 0.000000 16 H 4.978487 2.873773 1.750585 4.025966 2.427544 17 H 5.900296 5.332429 4.048792 1.750651 2.428178 18 O 6.837197 5.260182 3.414067 2.703323 1.446469 19 O 6.820914 5.248592 2.705779 3.420148 1.446377 16 17 18 19 16 H 0.000000 17 H 4.400775 0.000000 18 O 2.703967 3.413536 0.000000 19 O 3.420312 2.705494 2.491193 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 0.698625 -0.709693 -0.003531 2 6 0 0.698663 0.709867 -0.003585 3 6 0 1.903508 1.408971 -0.000555 4 6 0 3.112401 0.697685 0.002314 5 6 0 3.112333 -0.697812 0.002074 6 6 0 1.903359 -1.408966 -0.000688 7 6 0 -0.647732 -1.349385 -0.006628 8 6 0 -0.647556 1.349618 -0.006992 9 1 0 1.909345 2.497354 -0.000364 10 1 0 4.055768 1.242573 0.004882 11 1 0 4.055642 -1.242798 0.004032 12 1 0 1.909085 -2.497346 -0.000570 13 1 0 -0.781010 -2.024168 0.864434 14 1 0 -0.781559 2.012707 -0.886778 15 16 0 -1.807550 -0.000282 0.001810 16 1 0 -0.781646 -2.013259 -0.886116 17 1 0 -0.781526 2.024624 0.863832 18 8 0 -2.551817 0.000137 -1.238487 19 8 0 -2.533795 0.000252 1.252640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273763 0.6758546 0.6000128 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 340.9548559609 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000418 0.000042 -0.000047 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101643663751 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9971 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 0.000192052 -0.000059749 0.000008301 2 6 -0.000184018 -0.000035954 0.000016179 3 6 -0.000028618 0.000135273 0.000001130 4 6 0.000147570 -0.000082040 -0.000014236 5 6 -0.000147287 -0.000083426 0.000013100 6 6 0.000029048 0.000137917 0.000003387 7 6 -0.000093321 0.000080021 0.000014431 8 6 -0.000153307 -0.000069984 -0.000065123 9 1 0.000014672 -0.000021651 -0.000000277 10 1 -0.000013883 0.000004096 0.000009614 11 1 0.000013508 0.000004296 -0.000010104 12 1 -0.000014212 -0.000021646 0.000003975 13 1 -0.000023583 0.000003355 -0.000012009 14 1 0.000081372 -0.000014330 0.000017915 15 16 0.000296040 0.000077354 0.000010962 16 1 -0.000021673 0.000004922 -0.000028619 17 1 -0.000006366 0.000031877 0.000025925 18 8 -0.000050677 -0.000025723 -0.000011023 19 8 -0.000037317 -0.000064608 0.000016469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296040 RMS 0.000076805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138437 RMS 0.000032103 Search for a local minimum. Step number 31 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 DE= -1.81D-06 DEPred=-1.38D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 9.11D-03 DXNew= 3.4446D+00 2.7328D-02 Trust test= 1.31D+00 RLast= 9.11D-03 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00708 0.01563 0.01767 0.02084 0.02121 Eigenvalues --- 0.02133 0.02174 0.02187 0.02239 0.02733 Eigenvalues --- 0.03268 0.03846 0.05445 0.06898 0.07575 Eigenvalues --- 0.07864 0.08302 0.10381 0.10781 0.11149 Eigenvalues --- 0.11938 0.15106 0.16000 0.16000 0.16104 Eigenvalues --- 0.17861 0.21250 0.21999 0.22882 0.23600 Eigenvalues --- 0.24332 0.24735 0.30945 0.33249 0.33655 Eigenvalues --- 0.33806 0.33967 0.35147 0.35373 0.35511 Eigenvalues --- 0.37240 0.37994 0.39926 0.40843 0.41952 Eigenvalues --- 0.46536 0.47663 0.48123 0.52956 0.61374 Eigenvalues --- 0.79540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.95884254D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25647 -0.29407 -0.06217 0.08273 0.01703 Iteration 1 RMS(Cart)= 0.00038332 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68258 -0.00014 -0.00018 -0.00013 -0.00031 2.68227 R2 2.63234 0.00005 -0.00001 0.00008 0.00007 2.63241 R3 2.81683 -0.00002 0.00004 -0.00009 -0.00006 2.81677 R4 2.63236 0.00005 -0.00001 0.00006 0.00005 2.63241 R5 2.81664 0.00001 0.00009 -0.00003 0.00006 2.81670 R6 2.65058 -0.00009 0.00009 -0.00020 -0.00012 2.65046 R7 2.05678 0.00001 0.00012 -0.00003 0.00009 2.05686 R8 2.63711 0.00009 0.00002 0.00016 0.00018 2.63729 R9 2.05872 0.00000 0.00000 -0.00001 -0.00001 2.05871 R10 2.65058 -0.00009 0.00009 -0.00020 -0.00012 2.65046 R11 2.05871 0.00000 0.00000 0.00000 -0.00001 2.05871 R12 2.05677 0.00001 0.00012 -0.00003 0.00009 2.05686 R13 2.09738 0.00002 0.00012 -0.00007 0.00005 2.09743 R14 3.36208 0.00013 0.00037 0.00031 0.00067 3.36276 R15 2.09765 -0.00001 -0.00010 -0.00008 -0.00018 2.09747 R16 2.09723 0.00007 0.00025 0.00003 0.00028 2.09751 R17 3.36344 -0.00010 -0.00016 -0.00018 -0.00034 3.36310 R18 2.09744 -0.00003 -0.00006 -0.00006 -0.00012 2.09732 R19 2.73343 0.00000 0.00008 -0.00006 0.00002 2.73345 R20 2.73326 0.00002 0.00005 0.00006 0.00010 2.73336 A1 2.09668 0.00001 -0.00002 0.00000 -0.00001 2.09667 A2 2.01438 0.00002 0.00012 0.00003 0.00014 2.01452 A3 2.17213 -0.00003 -0.00010 -0.00003 -0.00013 2.17200 A4 2.09659 0.00001 0.00001 0.00004 0.00005 2.09664 A5 2.01440 0.00003 0.00010 0.00002 0.00012 2.01452 A6 2.17220 -0.00004 -0.00011 -0.00006 -0.00017 2.17203 A7 2.08400 0.00000 0.00007 -0.00005 0.00002 2.08402 A8 2.10193 -0.00002 -0.00001 -0.00008 -0.00009 2.10184 A9 2.09726 0.00002 -0.00005 0.00012 0.00007 2.09733 A10 2.10258 -0.00001 -0.00007 0.00002 -0.00005 2.10252 A11 2.08598 0.00002 -0.00002 0.00005 0.00004 2.08602 A12 2.09463 -0.00001 0.00009 -0.00007 0.00001 2.09464 A13 2.10256 -0.00001 -0.00006 0.00002 -0.00004 2.10252 A14 2.09464 -0.00001 0.00008 -0.00007 0.00001 2.09465 A15 2.08599 0.00002 -0.00002 0.00005 0.00003 2.08602 A16 2.08396 0.00000 0.00008 -0.00004 0.00004 2.08400 A17 2.10197 -0.00002 -0.00002 -0.00009 -0.00011 2.10185 A18 2.09725 0.00002 -0.00005 0.00013 0.00007 2.09733 A19 1.94738 0.00002 -0.00002 0.00010 0.00007 1.94745 A20 1.83733 -0.00003 -0.00024 -0.00004 -0.00027 1.83705 A21 1.94687 0.00000 0.00007 0.00006 0.00013 1.94700 A22 1.95953 0.00002 0.00000 -0.00007 -0.00007 1.95946 A23 1.81700 -0.00002 0.00012 -0.00002 0.00010 1.81710 A24 1.95910 0.00002 0.00008 -0.00002 0.00006 1.95917 A25 1.94692 0.00000 -0.00012 -0.00002 -0.00014 1.94678 A26 1.83703 0.00001 -0.00011 0.00007 -0.00004 1.83699 A27 1.94793 -0.00002 -0.00003 -0.00004 -0.00007 1.94786 A28 1.95884 0.00001 0.00006 0.00006 0.00012 1.95896 A29 1.81732 -0.00002 -0.00002 -0.00014 -0.00016 1.81716 A30 1.95919 0.00002 0.00022 0.00007 0.00029 1.95948 A31 1.72159 -0.00002 0.00013 -0.00007 0.00006 1.72165 A32 1.90891 0.00003 -0.00020 0.00012 -0.00008 1.90883 A33 1.90804 0.00006 0.00009 0.00015 0.00023 1.90827 A34 2.07508 -0.00006 -0.00019 -0.00006 -0.00025 2.07483 A35 3.98399 -0.00003 -0.00039 0.00006 -0.00032 3.98367 A36 3.98312 -0.00001 -0.00010 0.00009 -0.00001 3.98310 A37 4.07450 0.00004 0.00044 0.00007 0.00050 4.07500 A38 4.07584 -0.00002 -0.00034 -0.00002 -0.00037 4.07547 D1 -0.00020 0.00000 0.00042 -0.00011 0.00032 0.00012 D2 3.14142 0.00000 0.00047 -0.00018 0.00030 -3.14147 D3 3.14137 0.00000 0.00038 -0.00017 0.00021 3.14159 D4 -0.00019 0.00000 0.00043 -0.00024 0.00019 0.00000 D5 -0.00003 0.00000 -0.00028 0.00015 -0.00014 -0.00017 D6 3.14153 0.00000 -0.00037 0.00018 -0.00018 3.14134 D7 3.14158 0.00000 -0.00023 0.00021 -0.00002 3.14156 D8 -0.00005 0.00000 -0.00032 0.00025 -0.00007 -0.00011 D9 -2.13646 0.00000 -0.00003 0.00050 0.00047 -2.13599 D10 -0.00651 0.00001 -0.00019 0.00044 0.00025 -0.00626 D11 2.12263 0.00001 -0.00020 0.00043 0.00023 2.12285 D12 1.00511 0.00000 -0.00008 0.00044 0.00036 1.00548 D13 3.13506 0.00001 -0.00024 0.00038 0.00014 3.13520 D14 -1.01899 0.00001 -0.00025 0.00037 0.00012 -1.01887 D15 0.00018 0.00000 -0.00027 0.00009 -0.00018 0.00001 D16 -3.14136 0.00000 -0.00037 0.00013 -0.00024 3.14158 D17 -3.14144 0.00000 -0.00032 0.00016 -0.00016 -3.14159 D18 0.00021 0.00000 -0.00042 0.00020 -0.00022 -0.00001 D19 -2.12186 -0.00002 -0.00037 -0.00020 -0.00057 -2.12243 D20 0.00679 -0.00001 -0.00043 -0.00010 -0.00053 0.00627 D21 2.13645 0.00001 -0.00025 0.00001 -0.00024 2.13621 D22 1.01976 -0.00002 -0.00032 -0.00027 -0.00059 1.01916 D23 -3.13477 -0.00001 -0.00038 -0.00017 -0.00055 -3.13532 D24 -1.00512 0.00001 -0.00020 -0.00006 -0.00026 -1.00538 D25 0.00006 0.00000 -0.00002 -0.00011 -0.00013 -0.00008 D26 -3.14139 0.00000 -0.00016 0.00001 -0.00015 -3.14154 D27 -3.14158 0.00000 0.00008 -0.00015 -0.00007 3.14153 D28 0.00016 0.00000 -0.00006 -0.00003 -0.00009 0.00007 D29 -0.00029 0.00000 0.00016 0.00015 0.00031 0.00002 D30 3.14129 0.00000 0.00029 0.00002 0.00031 -3.14158 D31 3.14115 0.00000 0.00030 0.00003 0.00033 3.14149 D32 -0.00045 0.00001 0.00043 -0.00010 0.00033 -0.00012 D33 0.00027 0.00000 -0.00001 -0.00017 -0.00018 0.00010 D34 -3.14128 0.00000 0.00008 -0.00021 -0.00013 -3.14141 D35 -3.14131 0.00000 -0.00014 -0.00003 -0.00017 -3.14148 D36 0.00032 0.00000 -0.00005 -0.00007 -0.00013 0.00019 D37 0.00917 -0.00001 -0.00006 -0.00043 -0.00049 0.00868 D38 -1.98252 -0.00003 -0.00038 -0.00039 -0.00077 -1.98329 D39 2.13123 0.00000 -0.00024 -0.00038 -0.00062 2.13061 D40 0.13954 -0.00002 -0.00056 -0.00034 -0.00090 0.13864 D41 -2.11203 0.00000 -0.00004 -0.00047 -0.00051 -2.11254 D42 2.17947 -0.00002 -0.00036 -0.00043 -0.00079 2.17868 D43 -0.00927 0.00001 0.00027 0.00032 0.00059 -0.00868 D44 -2.00108 0.00001 0.00026 0.00040 0.00066 -2.00042 D45 2.11165 0.00002 0.00010 0.00036 0.00046 2.11211 D46 0.11984 0.00002 0.00008 0.00045 0.00053 0.12037 D47 -2.13162 0.00002 0.00025 0.00028 0.00053 -2.13108 D48 2.15976 0.00002 0.00024 0.00037 0.00061 2.16037 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001402 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-2.286190D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4196 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.393 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.393 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4026 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4026 -DE/DX = -0.0001 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7791 -DE/DX = 0.0001 ! ! R15 R(7,16) 1.11 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1098 -DE/DX = 0.0001 ! ! R17 R(8,15) 1.7799 -DE/DX = -0.0001 ! ! R18 R(8,17) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4465 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1309 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4152 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4539 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1257 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4165 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4579 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4043 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4314 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1642 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4687 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5179 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0134 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.468 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0138 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5182 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4024 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4339 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1637 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5766 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.271 -DE/DX = 0.0 ! ! A21 A(1,7,16) 111.5476 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2729 -DE/DX = 0.0 ! ! A23 A(13,7,16) 104.1065 -DE/DX = 0.0 ! ! A24 A(15,7,16) 112.2484 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5504 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2541 -DE/DX = 0.0 ! ! A27 A(2,8,17) 111.6083 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2331 -DE/DX = 0.0 ! ! A29 A(14,8,17) 104.1247 -DE/DX = 0.0 ! ! A30 A(15,8,17) 112.2532 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6399 -DE/DX = 0.0 ! ! A32 A(7,15,19) 109.3725 -DE/DX = 0.0 ! ! A33 A(8,15,18) 109.3224 -DE/DX = 0.0001 ! ! A34 A(18,15,19) 118.8933 -DE/DX = -0.0001 ! ! A35 L(7,15,18,19,-1) 228.2658 -DE/DX = 0.0 ! ! A36 L(8,15,19,18,-1) 228.2157 -DE/DX = 0.0 ! ! A37 L(7,15,18,19,-2) 233.4514 -DE/DX = 0.0 ! ! A38 L(8,15,19,18,-2) 233.5283 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0114 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.01 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9875 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0111 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0017 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9961 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9995 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0027 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -122.4101 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.3732 -DE/DX = 0.0 ! ! D11 D(2,1,7,16) 121.6175 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 57.5887 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.6257 -DE/DX = 0.0 ! ! D14 D(6,1,7,16) -58.3837 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0105 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0133 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.991 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0118 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -121.5737 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.3892 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 122.4095 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 58.4277 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.6093 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -57.5891 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0034 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9881 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0006 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0091 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0167 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0172 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9748 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0257 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0157 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9822 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9838 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0183 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.5255 -DE/DX = 0.0 ! ! D38 D(1,7,15,19) -113.59 -DE/DX = 0.0 ! ! D39 D(13,7,15,8) 122.1106 -DE/DX = 0.0 ! ! D40 D(13,7,15,19) 7.9951 -DE/DX = 0.0 ! ! D41 D(16,7,15,8) -121.0102 -DE/DX = 0.0 ! ! D42 D(16,7,15,19) 124.8743 -DE/DX = 0.0 ! ! D43 D(2,8,15,7) -0.5309 -DE/DX = 0.0 ! ! D44 D(2,8,15,18) -114.6532 -DE/DX = 0.0 ! ! D45 D(14,8,15,7) 120.9885 -DE/DX = 0.0 ! ! D46 D(14,8,15,18) 6.8662 -DE/DX = 0.0 ! ! D47 D(17,8,15,7) -122.1326 -DE/DX = 0.0 ! ! D48 D(17,8,15,18) 123.7452 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.854044 -4.511199 0.058539 2 6 0 -4.439386 -4.508525 -0.059291 3 6 0 -3.745054 -3.302381 -0.118681 4 6 0 -4.456231 -2.094808 -0.060785 5 6 0 -5.846886 -2.097468 0.055340 6 6 0 -6.553241 -3.307763 0.115458 7 6 0 -6.488917 -5.858744 0.112865 8 6 0 -3.799210 -5.853556 -0.110903 9 1 0 -2.660458 -3.294523 -0.209246 10 1 0 -3.915087 -1.150428 -0.107275 11 1 0 -6.391799 -1.155170 0.099963 12 1 0 -7.637880 -3.304057 0.205730 13 1 0 -7.233473 -5.992188 -0.699338 14 1 0 -3.065118 -5.987425 0.710592 15 16 0 -5.143151 -7.016043 -0.009197 16 1 0 -7.077226 -5.994988 1.044258 17 1 0 -3.198621 -5.985187 -1.034960 18 8 0 -5.038433 -7.761855 1.225741 19 8 0 -5.245224 -7.740725 -1.256765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419560 0.000000 3 C 2.437312 1.392985 0.000000 4 C 2.794112 2.413776 1.402626 0.000000 5 C 2.413744 2.794172 2.428951 1.395497 0.000000 6 C 1.392973 2.437366 2.817937 2.428945 1.402628 7 C 1.490601 2.460347 3.757312 4.281259 3.816112 8 C 2.460280 1.490502 2.551762 3.816068 4.281216 9 H 3.427974 2.158906 1.088399 2.164754 3.414129 10 H 3.883533 3.399119 2.158690 1.089427 2.157585 11 H 3.399091 3.883589 3.415198 2.157587 1.089424 12 H 2.158918 3.428024 3.906321 3.414118 2.164748 13 H 2.161140 3.227667 4.443117 4.828083 4.202500 14 H 3.222193 2.160666 2.891275 4.205079 4.826941 15 S 2.604650 2.604888 3.969628 4.969213 4.969084 16 H 2.160890 3.222669 4.439136 4.827228 4.205039 17 H 3.227949 2.161471 2.887144 4.203052 4.828708 18 O 3.548852 3.548848 4.833964 5.840337 5.840267 19 O 3.539848 3.539835 4.821269 5.824882 5.824943 6 7 8 9 10 6 C 0.000000 7 C 2.551793 0.000000 8 C 3.757258 2.699004 0.000000 9 H 3.906325 4.619100 2.802692 0.000000 10 H 3.415195 5.370410 4.704557 2.486289 0.000000 11 H 2.158693 4.704594 5.370364 4.312232 2.485371 12 H 1.088395 2.802707 4.619047 4.994700 4.312224 13 H 2.886649 1.109885 3.487066 5.331984 5.899564 14 H 4.438669 3.477965 1.109805 2.874296 4.978744 15 S 3.969287 1.779137 1.779858 4.478113 5.993597 16 H 2.891091 1.110028 3.478475 5.326502 5.898721 17 H 4.443595 3.487053 1.109917 2.865502 4.974818 18 O 4.833871 2.638983 2.638919 5.260324 6.837383 19 O 4.821313 2.639036 2.639197 5.248526 6.820748 11 12 13 14 15 11 H 0.000000 12 H 2.486286 0.000000 13 H 4.974337 2.865090 0.000000 14 H 5.898335 5.325928 4.400353 0.000000 15 S 5.993402 4.477579 2.427761 2.427833 0.000000 16 H 4.978487 2.873773 1.750585 4.025966 2.427544 17 H 5.900296 5.332429 4.048792 1.750651 2.428178 18 O 6.837197 5.260182 3.414067 2.703323 1.446469 19 O 6.820914 5.248592 2.705779 3.420148 1.446377 16 17 18 19 16 H 0.000000 17 H 4.400775 0.000000 18 O 2.703967 3.413536 0.000000 19 O 3.420312 2.705494 2.491193 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 0.698625 -0.709693 -0.003531 2 6 0 0.698663 0.709867 -0.003585 3 6 0 1.903508 1.408971 -0.000555 4 6 0 3.112401 0.697685 0.002314 5 6 0 3.112333 -0.697812 0.002074 6 6 0 1.903359 -1.408966 -0.000688 7 6 0 -0.647732 -1.349385 -0.006628 8 6 0 -0.647556 1.349618 -0.006992 9 1 0 1.909345 2.497354 -0.000364 10 1 0 4.055768 1.242573 0.004882 11 1 0 4.055642 -1.242798 0.004032 12 1 0 1.909085 -2.497346 -0.000570 13 1 0 -0.781010 -2.024168 0.864434 14 1 0 -0.781559 2.012707 -0.886778 15 16 0 -1.807550 -0.000282 0.001810 16 1 0 -0.781646 -2.013259 -0.886116 17 1 0 -0.781526 2.024624 0.863832 18 8 0 -2.551817 0.000137 -1.238487 19 8 0 -2.533795 0.000252 1.252640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273763 0.6758546 0.6000128 ********************************************************************** 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 -- -1.17795 -1.11931 -1.04477 -1.03172 -0.99816 Alpha occ. eigenvalues -- -0.91461 -0.89284 -0.79305 -0.76060 -0.72276 Alpha occ. eigenvalues -- -0.64532 -0.59844 -0.59585 -0.59525 -0.55560 Alpha occ. eigenvalues -- -0.54860 -0.53900 -0.53410 -0.52357 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47605 -0.45927 -0.43303 -0.42819 Alpha occ. eigenvalues -- -0.42117 -0.40654 -0.37285 -0.36102 Alpha virt. eigenvalues -- -0.00754 -0.00746 0.02408 0.07692 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13361 0.13872 0.14552 Alpha virt. eigenvalues -- 0.15940 0.16287 0.16480 0.16965 0.17226 Alpha virt. eigenvalues -- 0.17728 0.18794 0.19786 0.20413 0.20670 Alpha virt. eigenvalues -- 0.20947 0.21153 0.21496 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956969 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956814 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169745 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137173 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137256 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169694 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797186 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797027 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842463 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848859 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848854 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842487 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772918 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555606 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772805 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772941 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924352 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 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 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.923989 Mulliken charges: 1 1 C 0.043031 2 C 0.043186 3 C -0.169745 4 C -0.137173 5 C -0.137256 6 C -0.169694 7 C -0.797186 8 C -0.797027 9 H 0.157537 10 H 0.151141 11 H 0.151146 12 H 0.157513 13 H 0.227139 14 H 0.227082 15 S 2.444394 16 H 0.227195 17 H 0.227059 18 O -0.924352 19 O -0.923989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043031 2 C 0.043186 3 C -0.012208 4 C 0.013968 5 C 0.013890 6 C -0.012181 7 C -0.342853 8 C -0.342886 15 S 2.444394 18 O -0.924352 19 O -0.923989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5782 Y= -0.0068 Z= -0.0394 Tot= 5.5784 N-N= 3.409548559609D+02 E-N=-6.097516553296D+02 KE=-3.445638763446D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C8H8O2S1|AD5215|30-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-5.8540443742,-4.5111989155,0.0585387118|C,-4.439 3856446,-4.5085250938,-0.0592909288|C,-3.7450535323,-3.3023812858,-0.1 186814768|C,-4.4562313089,-2.0948080711,-0.0607847517|C,-5.8468863062, -2.0974677452,0.0553395512|C,-6.5532412812,-3.3077627413,0.1154583117| C,-6.4889172272,-5.8587437347,0.1128652797|C,-3.7992103797,-5.85355627 71,-0.1109031162|H,-2.6604576034,-3.2945226083,-0.2092455642|H,-3.9150 87269,-1.1504281056,-0.1072747288|H,-6.3917987544,-1.1551704511,0.0999 631536|H,-7.6378802477,-3.304056786,0.2057302179|H,-7.233472618,-5.992 1875988,-0.69933809|H,-3.0651176532,-5.987425302,0.7105917454|S,-5.143 15062,-7.0160432532,-0.0091968348|H,-7.0772262386,-5.9949876096,1.0442 576598|H,-3.1986209194,-5.9851870694,-1.034959818|O,-5.0384328788,-7.7 618553115,1.2257407158|O,-5.245224263,-7.7407247301,-1.2567645874||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.1016437|RMSD=6.614e-009|RMSF=7.6 80e-005|Dipole=-0.0051966,2.1946121,0.0187327|PG=C01 [X(C8H8O2S1)]||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 16 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 15:35:24 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.8540443742,-4.5111989155,0.0585387118 C,0,-4.4393856446,-4.5085250938,-0.0592909288 C,0,-3.7450535323,-3.3023812858,-0.1186814768 C,0,-4.4562313089,-2.0948080711,-0.0607847517 C,0,-5.8468863062,-2.0974677452,0.0553395512 C,0,-6.5532412812,-3.3077627413,0.1154583117 C,0,-6.4889172272,-5.8587437347,0.1128652797 C,0,-3.7992103797,-5.8535562771,-0.1109031162 H,0,-2.6604576034,-3.2945226083,-0.2092455642 H,0,-3.915087269,-1.1504281056,-0.1072747288 H,0,-6.3917987544,-1.1551704511,0.0999631536 H,0,-7.6378802477,-3.304056786,0.2057302179 H,0,-7.233472618,-5.9921875988,-0.69933809 H,0,-3.0651176532,-5.987425302,0.7105917454 S,0,-5.14315062,-7.0160432532,-0.0091968348 H,0,-7.0772262386,-5.9949876096,1.0442576598 H,0,-3.1986209194,-5.9851870694,-1.034959818 O,0,-5.0384328788,-7.7618553115,1.2257407158 O,0,-5.245224263,-7.7407247301,-1.2567645874 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4196 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.393 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.393 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4026 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3955 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4026 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) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7791 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.11 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1098 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7799 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1309 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4152 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4539 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1257 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4165 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4579 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4043 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4314 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1642 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4687 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5179 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0134 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.468 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.0138 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5182 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4024 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4339 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1637 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5766 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.271 calculate D2E/DX2 analytically ! ! A21 A(1,7,16) 111.5476 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2729 calculate D2E/DX2 analytically ! ! A23 A(13,7,16) 104.1065 calculate D2E/DX2 analytically ! ! A24 A(15,7,16) 112.2484 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5504 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2541 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 111.6083 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2331 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 104.1247 calculate D2E/DX2 analytically ! ! A30 A(15,8,17) 112.2532 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6399 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 109.3725 calculate D2E/DX2 analytically ! ! A33 A(8,15,18) 109.3224 calculate D2E/DX2 analytically ! ! A34 A(18,15,19) 118.8933 calculate D2E/DX2 analytically ! ! A35 L(7,15,18,19,-1) 228.2658 calculate D2E/DX2 analytically ! ! A36 L(8,15,19,18,-1) 228.2157 calculate D2E/DX2 analytically ! ! A37 L(7,15,18,19,-2) 233.4514 calculate D2E/DX2 analytically ! ! A38 L(8,15,19,18,-2) 233.5283 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0114 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.99 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9875 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0111 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0017 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9961 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9995 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0027 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -122.4101 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.3732 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,16) 121.6175 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 57.5887 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.6257 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,16) -58.3837 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0105 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9867 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.991 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0118 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -121.5737 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.3892 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 122.4095 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 58.4277 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.6093 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -57.5891 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0034 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9881 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9994 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0091 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0167 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9828 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9748 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0257 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0157 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9822 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9838 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0183 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.5255 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,19) -113.59 calculate D2E/DX2 analytically ! ! D39 D(13,7,15,8) 122.1106 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,19) 7.9951 calculate D2E/DX2 analytically ! ! D41 D(16,7,15,8) -121.0102 calculate D2E/DX2 analytically ! ! D42 D(16,7,15,19) 124.8743 calculate D2E/DX2 analytically ! ! D43 D(2,8,15,7) -0.5309 calculate D2E/DX2 analytically ! ! D44 D(2,8,15,18) -114.6532 calculate D2E/DX2 analytically ! ! D45 D(14,8,15,7) 120.9885 calculate D2E/DX2 analytically ! ! D46 D(14,8,15,18) 6.8662 calculate D2E/DX2 analytically ! ! D47 D(17,8,15,7) -122.1326 calculate D2E/DX2 analytically ! ! D48 D(17,8,15,18) 123.7452 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.854044 -4.511199 0.058539 2 6 0 -4.439386 -4.508525 -0.059291 3 6 0 -3.745054 -3.302381 -0.118681 4 6 0 -4.456231 -2.094808 -0.060785 5 6 0 -5.846886 -2.097468 0.055340 6 6 0 -6.553241 -3.307763 0.115458 7 6 0 -6.488917 -5.858744 0.112865 8 6 0 -3.799210 -5.853556 -0.110903 9 1 0 -2.660458 -3.294523 -0.209246 10 1 0 -3.915087 -1.150428 -0.107275 11 1 0 -6.391799 -1.155170 0.099963 12 1 0 -7.637880 -3.304057 0.205730 13 1 0 -7.233473 -5.992188 -0.699338 14 1 0 -3.065118 -5.987425 0.710592 15 16 0 -5.143151 -7.016043 -0.009197 16 1 0 -7.077226 -5.994988 1.044258 17 1 0 -3.198621 -5.985187 -1.034960 18 8 0 -5.038433 -7.761855 1.225741 19 8 0 -5.245224 -7.740725 -1.256765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419560 0.000000 3 C 2.437312 1.392985 0.000000 4 C 2.794112 2.413776 1.402626 0.000000 5 C 2.413744 2.794172 2.428951 1.395497 0.000000 6 C 1.392973 2.437366 2.817937 2.428945 1.402628 7 C 1.490601 2.460347 3.757312 4.281259 3.816112 8 C 2.460280 1.490502 2.551762 3.816068 4.281216 9 H 3.427974 2.158906 1.088399 2.164754 3.414129 10 H 3.883533 3.399119 2.158690 1.089427 2.157585 11 H 3.399091 3.883589 3.415198 2.157587 1.089424 12 H 2.158918 3.428024 3.906321 3.414118 2.164748 13 H 2.161140 3.227667 4.443117 4.828083 4.202500 14 H 3.222193 2.160666 2.891275 4.205079 4.826941 15 S 2.604650 2.604888 3.969628 4.969213 4.969084 16 H 2.160890 3.222669 4.439136 4.827228 4.205039 17 H 3.227949 2.161471 2.887144 4.203052 4.828708 18 O 3.548852 3.548848 4.833964 5.840337 5.840267 19 O 3.539848 3.539835 4.821269 5.824882 5.824943 6 7 8 9 10 6 C 0.000000 7 C 2.551793 0.000000 8 C 3.757258 2.699004 0.000000 9 H 3.906325 4.619100 2.802692 0.000000 10 H 3.415195 5.370410 4.704557 2.486289 0.000000 11 H 2.158693 4.704594 5.370364 4.312232 2.485371 12 H 1.088395 2.802707 4.619047 4.994700 4.312224 13 H 2.886649 1.109885 3.487066 5.331984 5.899564 14 H 4.438669 3.477965 1.109805 2.874296 4.978744 15 S 3.969287 1.779137 1.779858 4.478113 5.993597 16 H 2.891091 1.110028 3.478475 5.326502 5.898721 17 H 4.443595 3.487053 1.109917 2.865502 4.974818 18 O 4.833871 2.638983 2.638919 5.260324 6.837383 19 O 4.821313 2.639036 2.639197 5.248526 6.820748 11 12 13 14 15 11 H 0.000000 12 H 2.486286 0.000000 13 H 4.974337 2.865090 0.000000 14 H 5.898335 5.325928 4.400353 0.000000 15 S 5.993402 4.477579 2.427761 2.427833 0.000000 16 H 4.978487 2.873773 1.750585 4.025966 2.427544 17 H 5.900296 5.332429 4.048792 1.750651 2.428178 18 O 6.837197 5.260182 3.414067 2.703323 1.446469 19 O 6.820914 5.248592 2.705779 3.420148 1.446377 16 17 18 19 16 H 0.000000 17 H 4.400775 0.000000 18 O 2.703967 3.413536 0.000000 19 O 3.420312 2.705494 2.491193 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 0.698625 -0.709693 -0.003531 2 6 0 0.698663 0.709867 -0.003585 3 6 0 1.903508 1.408971 -0.000555 4 6 0 3.112401 0.697685 0.002314 5 6 0 3.112333 -0.697812 0.002074 6 6 0 1.903359 -1.408966 -0.000688 7 6 0 -0.647732 -1.349385 -0.006628 8 6 0 -0.647556 1.349618 -0.006992 9 1 0 1.909345 2.497354 -0.000364 10 1 0 4.055768 1.242573 0.004882 11 1 0 4.055642 -1.242798 0.004032 12 1 0 1.909085 -2.497346 -0.000570 13 1 0 -0.781010 -2.024168 0.864434 14 1 0 -0.781559 2.012707 -0.886778 15 16 0 -1.807550 -0.000282 0.001810 16 1 0 -0.781646 -2.013259 -0.886116 17 1 0 -0.781526 2.024624 0.863832 18 8 0 -2.551817 0.000137 -1.238487 19 8 0 -2.533795 0.000252 1.252640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273763 0.6758546 0.6000128 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 340.9548559609 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101643663750 A.U. after 2 cycles NFock= 1 Conv=0.76D-09 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.89D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.83D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.41D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.83D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17795 -1.11931 -1.04477 -1.03172 -0.99816 Alpha occ. eigenvalues -- -0.91461 -0.89284 -0.79305 -0.76060 -0.72276 Alpha occ. eigenvalues -- -0.64532 -0.59844 -0.59585 -0.59525 -0.55560 Alpha occ. eigenvalues -- -0.54860 -0.53900 -0.53410 -0.52357 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47605 -0.45927 -0.43303 -0.42819 Alpha occ. eigenvalues -- -0.42117 -0.40654 -0.37285 -0.36102 Alpha virt. eigenvalues -- -0.00754 -0.00746 0.02408 0.07692 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13361 0.13872 0.14552 Alpha virt. eigenvalues -- 0.15940 0.16287 0.16480 0.16965 0.17226 Alpha virt. eigenvalues -- 0.17728 0.18794 0.19786 0.20413 0.20670 Alpha virt. eigenvalues -- 0.20947 0.21153 0.21496 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956969 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956814 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169745 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137173 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137256 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169695 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797186 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797027 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842463 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848859 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848854 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842487 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772918 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555606 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772805 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772941 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924352 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 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 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.923989 Mulliken charges: 1 1 C 0.043031 2 C 0.043186 3 C -0.169745 4 C -0.137173 5 C -0.137256 6 C -0.169695 7 C -0.797186 8 C -0.797027 9 H 0.157537 10 H 0.151141 11 H 0.151146 12 H 0.157513 13 H 0.227139 14 H 0.227082 15 S 2.444394 16 H 0.227195 17 H 0.227059 18 O -0.924352 19 O -0.923989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043031 2 C 0.043186 3 C -0.012208 4 C 0.013968 5 C 0.013890 6 C -0.012181 7 C -0.342853 8 C -0.342886 15 S 2.444394 18 O -0.924352 19 O -0.923989 APT charges: 1 1 C 0.135167 2 C 0.135278 3 C -0.190318 4 C -0.187162 5 C -0.187521 6 C -0.190093 7 C -1.152799 8 C -1.152219 9 H 0.187835 10 H 0.190307 11 H 0.190318 12 H 0.187800 13 H 0.272010 14 H 0.271561 15 S 3.461653 16 H 0.271732 17 H 0.271887 18 O -1.258161 19 O -1.257183 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135167 2 C 0.135278 3 C -0.002483 4 C 0.003145 5 C 0.002797 6 C -0.002293 7 C -0.609056 8 C -0.608771 15 S 3.461653 18 O -1.258161 19 O -1.257183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5782 Y= -0.0068 Z= -0.0394 Tot= 5.5784 N-N= 3.409548559609D+02 E-N=-6.097516553110D+02 KE=-3.445638763792D+01 Exact polarizability: 112.853 0.002 89.442 0.174 0.004 42.439 Approx polarizability: 83.514 0.000 79.027 0.180 0.004 32.964 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 --- -3.1228 -0.1780 -0.1068 -0.0094 0.9298 2.1777 Low frequencies --- 51.5013 127.7159 230.5572 Diagonal vibrational polarizability: 47.8517058 41.0317618 108.9951125 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 -- 51.5007 127.7159 230.5572 Red. masses -- 5.0444 3.8432 3.5010 Frc consts -- 0.0079 0.0369 0.1096 IR Inten -- 7.7759 0.0005 12.2012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 14 1 0.01 -0.15 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 1 0.01 0.15 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 17 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 18 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 19 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.3982 298.6903 299.3168 Red. masses -- 3.2599 10.7995 5.8792 Frc consts -- 0.1333 0.5677 0.3103 IR Inten -- 0.0077 13.1466 20.9194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.16 0.02 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 0.01 0.00 0.02 0.25 0.00 3 6 0.00 0.00 0.02 0.22 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 -0.01 0.00 0.06 -0.16 0.00 5 6 0.00 0.00 -0.04 0.23 -0.01 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.20 0.04 0.00 -0.17 0.04 0.00 7 6 0.00 0.00 0.18 0.09 0.13 0.00 0.05 0.15 0.01 8 6 0.00 0.00 -0.18 0.08 -0.11 0.00 -0.05 0.16 -0.01 9 1 0.00 0.00 0.03 0.24 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.23 0.00 0.00 0.13 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 -0.04 0.00 -0.15 -0.28 0.00 12 1 0.00 0.00 -0.03 0.19 0.03 0.00 -0.38 0.04 0.00 13 1 0.03 0.23 0.38 0.11 0.11 -0.01 0.10 0.14 0.01 14 1 0.03 -0.24 -0.38 0.10 -0.12 -0.01 -0.10 0.13 -0.01 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 1 -0.03 -0.24 0.38 0.11 0.13 -0.01 0.10 0.12 0.01 17 1 -0.03 0.23 -0.38 0.09 -0.10 -0.01 -0.11 0.14 -0.01 18 8 0.00 0.22 0.00 -0.41 -0.01 0.16 0.01 -0.23 -0.01 19 8 0.00 -0.22 0.00 -0.42 -0.01 -0.15 0.01 -0.23 0.01 7 8 9 A A A Frequencies -- 324.8801 403.8393 449.9974 Red. masses -- 2.6828 2.5576 6.7330 Frc consts -- 0.1668 0.2458 0.8033 IR Inten -- 7.9681 14.2393 151.2026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 -0.01 10 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.01 11 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 -0.01 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.01 13 1 -0.01 0.30 0.36 -0.12 -0.12 -0.12 -0.30 0.16 0.00 14 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.29 0.17 0.00 15 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.29 0.17 0.00 17 1 -0.01 -0.30 0.36 -0.12 0.12 -0.12 0.30 0.16 0.00 18 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 455.0361 495.8299 535.1615 Red. masses -- 2.3523 12.6024 6.0889 Frc consts -- 0.2870 1.8254 1.0274 IR Inten -- 0.0328 151.6921 0.4690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 -0.10 -0.13 -0.13 0.08 -0.15 -0.02 -0.27 -0.12 -0.01 14 1 -0.11 0.13 0.13 0.09 0.15 0.02 0.28 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 1 0.11 0.13 -0.13 0.09 -0.15 0.02 -0.28 -0.12 0.01 17 1 0.10 -0.13 0.13 0.08 0.15 -0.02 0.27 -0.12 0.01 18 8 0.00 0.00 0.00 -0.16 0.00 0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 -0.35 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9212 637.9704 796.5115 Red. masses -- 6.5181 2.5557 1.1866 Frc consts -- 1.3229 0.6129 0.4435 IR Inten -- 23.0077 0.0000 43.6762 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 -0.01 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.01 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.07 0.08 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.10 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.10 0.06 17 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.07 -0.08 0.06 18 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 19 8 0.02 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.9539 824.5688 850.1252 Red. masses -- 4.4953 5.8584 6.3722 Frc consts -- 1.6864 2.3468 2.7134 IR Inten -- 38.4882 12.0582 198.5987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.01 0.05 -0.24 0.00 -0.05 -0.02 0.00 4 6 0.03 -0.01 0.01 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.01 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.01 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.03 -0.06 -0.04 -0.15 -0.22 0.00 -0.10 -0.01 -0.01 10 1 -0.01 0.06 -0.06 0.30 0.08 0.00 -0.13 0.10 0.00 11 1 -0.01 -0.06 -0.06 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 -0.04 0.15 -0.22 0.00 0.09 -0.01 0.01 13 1 -0.25 0.33 0.03 0.20 0.13 0.02 -0.25 0.27 0.03 14 1 -0.27 -0.31 -0.01 -0.20 0.13 0.02 0.26 0.28 0.03 15 16 0.12 0.00 0.00 0.00 -0.05 0.00 0.00 -0.25 0.00 16 1 -0.26 0.31 -0.01 0.20 0.13 -0.02 -0.26 0.28 -0.03 17 1 -0.25 -0.33 0.03 -0.20 0.13 -0.02 0.25 0.26 -0.03 18 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 19 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.6191 884.8395 900.1969 Red. masses -- 1.4866 2.9404 1.8410 Frc consts -- 0.6700 1.3564 0.8790 IR Inten -- 0.0593 11.7307 61.7370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.30 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.08 13 1 -0.07 0.32 0.16 -0.37 -0.08 -0.04 0.06 -0.39 -0.18 14 1 -0.06 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 1 0.06 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 17 1 0.07 0.32 -0.16 -0.37 0.08 -0.04 0.06 0.39 -0.18 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.2090 956.4389 983.6148 Red. masses -- 1.4442 1.4845 1.6451 Frc consts -- 0.7096 0.8001 0.9378 IR Inten -- 0.0062 1.9896 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.06 0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 17 1 -0.16 -0.21 0.09 -0.17 -0.09 0.03 0.07 0.02 0.00 18 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.4018 1036.1001 1052.4488 Red. masses -- 15.5942 1.2137 1.1907 Frc consts -- 9.7171 0.7677 0.7770 IR Inten -- 439.0908 93.2592 0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 3 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 4 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 8 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 9 1 -0.03 0.04 0.01 0.00 0.00 -0.16 0.00 0.00 0.08 10 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 -0.03 -0.04 0.01 0.00 0.00 -0.16 0.00 0.00 -0.08 13 1 0.14 0.07 0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 14 1 0.09 -0.07 -0.04 0.48 0.00 -0.05 -0.49 -0.02 0.04 15 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 1 0.09 0.07 -0.04 0.48 0.00 -0.05 0.49 -0.02 -0.04 17 1 0.14 -0.07 0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 18 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.31 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.4848 1136.7507 1146.3945 Red. masses -- 3.4521 1.4850 1.5245 Frc consts -- 2.3569 1.1306 1.1804 IR Inten -- 76.3549 16.0406 7.7266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.17 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.17 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.32 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.32 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 -0.01 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 14 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 17 1 -0.01 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 18 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.8183 1204.2794 1209.1681 Red. masses -- 6.3939 1.1306 1.1626 Frc consts -- 5.2973 0.9661 1.0015 IR Inten -- 627.5916 130.2492 30.0529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 8 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 9 1 0.00 0.00 0.01 0.24 0.01 0.00 0.11 0.01 0.00 10 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.15 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.15 0.00 12 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.11 -0.01 0.00 13 1 -0.34 0.26 0.10 -0.18 0.34 0.26 0.19 -0.35 -0.27 14 1 0.32 0.26 0.09 0.18 0.35 0.26 0.19 0.34 0.26 15 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.32 -0.26 0.09 -0.18 0.34 -0.26 0.19 -0.35 0.27 17 1 -0.33 -0.26 0.10 0.18 0.34 -0.26 0.19 0.34 -0.26 18 8 -0.14 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.13 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.2387 1232.5465 1246.2674 Red. masses -- 1.1973 1.2303 1.3680 Frc consts -- 1.0486 1.1012 1.2518 IR Inten -- 55.9260 117.6059 294.2885 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 -0.05 0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 0.20 -0.26 0.00 11 1 -0.14 -0.21 0.00 -0.25 -0.44 0.00 0.20 0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 -0.04 -0.04 0.00 13 1 -0.40 -0.14 -0.18 0.14 0.15 0.16 0.40 0.09 0.15 14 1 0.39 -0.15 -0.18 0.14 -0.16 -0.16 0.39 -0.09 -0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 16 1 -0.40 -0.14 0.18 0.14 0.16 -0.16 0.40 0.09 -0.15 17 1 0.39 -0.15 0.19 0.14 -0.15 0.16 0.39 -0.09 0.15 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.0776 1288.6019 1374.5854 Red. masses -- 1.9381 1.5784 3.9681 Frc consts -- 1.8016 1.5442 4.4175 IR Inten -- 52.1054 0.2405 57.8056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.02 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.49 0.09 0.00 13 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 14 1 -0.03 -0.11 -0.13 0.22 0.03 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 17 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 18 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 1497.9829 1518.7658 1642.3202 Red. masses -- 5.1450 5.6005 10.3325 Frc consts -- 6.8023 7.6113 16.4199 IR Inten -- 6.1686 78.3051 0.8241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.30 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.30 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.08 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.02 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 17 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1660.2674 2657.9959 2659.3241 Red. masses -- 11.3491 1.0841 1.0854 Frc consts -- 18.4318 4.5126 4.5224 IR Inten -- 2.6806 2.9015 323.4023 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.05 8 6 0.06 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 -0.03 -0.07 -0.35 0.41 0.06 0.29 -0.34 14 1 -0.03 -0.02 -0.03 -0.06 0.29 -0.34 -0.07 0.34 -0.41 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 -0.02 0.03 0.07 0.35 0.41 -0.06 -0.29 -0.34 17 1 -0.03 -0.02 0.03 0.06 -0.29 -0.34 0.07 -0.35 -0.41 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2740.0826 2745.4442 2747.2014 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6440 4.6768 4.7538 IR Inten -- 266.7658 24.4297 4.0415 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 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 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.12 0.00 0.00 0.19 0.00 0.00 -0.27 0.00 10 1 -0.06 -0.03 0.00 0.01 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.30 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 14 1 0.06 -0.29 0.38 0.06 -0.29 0.39 0.01 -0.05 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 -0.29 -0.39 0.06 0.28 0.38 -0.01 -0.05 -0.06 17 1 0.06 -0.29 -0.38 0.06 -0.29 -0.39 0.01 -0.05 -0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.8613 2758.3735 2767.5935 Red. masses -- 1.0701 1.0722 1.0783 Frc consts -- 4.7813 4.8066 4.8662 IR Inten -- 88.9900 331.0005 81.0905 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 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.14 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.14 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 17 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.076972670.310023007.83787 X 1.00000 0.00000 0.00010 Y 0.00000 1.00000 0.00000 Z -0.00010 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12129 0.03244 0.02880 Rotational constants (GHZ): 2.52738 0.67585 0.60001 Zero-point vibrational energy 357595.3 (Joules/Mol) 85.46733 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.10 183.75 331.72 378.97 429.75 (Kelvin) 430.65 467.43 581.03 647.45 654.69 713.39 769.98 844.45 917.90 1146.00 1148.08 1186.37 1223.14 1258.38 1273.09 1295.18 1313.90 1376.10 1415.20 1479.64 1490.72 1514.24 1548.82 1635.53 1649.40 1706.13 1732.69 1739.72 1754.21 1773.36 1793.10 1807.21 1854.01 1977.72 2155.26 2185.16 2362.93 2388.75 3824.26 3826.17 3942.36 3950.08 3952.61 3962.19 3968.68 3981.94 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145234 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101641 Sum of electronic and zero-point Energies= 0.034557 Sum of electronic and thermal Energies= 0.043590 Sum of electronic and thermal Enthalpies= 0.044534 Sum of electronic and thermal Free Energies= -0.000003 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.997 93.735 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.341 Vibration 1 0.596 1.977 4.759 Vibration 2 0.611 1.925 2.980 Vibration 3 0.652 1.794 1.875 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.949 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.177186D-46 -46.751570 -107.649468 Total V=0 0.787672D+16 15.896346 36.602688 Vib (Bot) 0.241429D-60 -60.617211 -139.576286 Vib (Bot) 1 0.401339D+01 0.603512 1.389637 Vib (Bot) 2 0.159715D+01 0.203345 0.468219 Vib (Bot) 3 0.854063D+00 -0.068510 -0.157750 Vib (Bot) 4 0.736168D+00 -0.133023 -0.306297 Vib (Bot) 5 0.637171D+00 -0.195744 -0.450717 Vib (Bot) 6 0.635614D+00 -0.196807 -0.453164 Vib (Bot) 7 0.576924D+00 -0.238881 -0.550044 Vib (Bot) 8 0.440111D+00 -0.356438 -0.820728 Vib (Bot) 9 0.381086D+00 -0.418977 -0.964731 Vib (Bot) 10 0.375321D+00 -0.425597 -0.979974 Vib (Bot) 11 0.332696D+00 -0.477953 -1.100527 Vib (Bot) 12 0.297404D+00 -0.526654 -1.212665 Vib (Bot) 13 0.257828D+00 -0.588670 -1.355463 Vib (V=0) 0.107326D+03 2.030704 4.675870 Vib (V=0) 1 0.454442D+01 0.657478 1.513900 Vib (V=0) 2 0.217358D+01 0.337176 0.776377 Vib (V=0) 3 0.148966D+01 0.173087 0.398547 Vib (V=0) 4 0.138991D+01 0.142987 0.329241 Vib (V=0) 5 0.130993D+01 0.117248 0.269974 Vib (V=0) 6 0.130871D+01 0.116842 0.269039 Vib (V=0) 7 0.126344D+01 0.101555 0.233839 Vib (V=0) 8 0.116611D+01 0.066738 0.153670 Vib (V=0) 9 0.112867D+01 0.052567 0.121040 Vib (V=0) 10 0.112519D+01 0.051227 0.117954 Vib (V=0) 11 0.110057D+01 0.041618 0.095830 Vib (V=0) 12 0.108176D+01 0.034132 0.078593 Vib (V=0) 13 0.106256D+01 0.026354 0.060682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857288D+06 5.933127 13.661530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192053 -0.000059749 0.000008302 2 6 -0.000184019 -0.000035954 0.000016179 3 6 -0.000028619 0.000135273 0.000001131 4 6 0.000147571 -0.000082040 -0.000014236 5 6 -0.000147288 -0.000083427 0.000013100 6 6 0.000029048 0.000137918 0.000003387 7 6 -0.000093321 0.000080022 0.000014431 8 6 -0.000153306 -0.000069984 -0.000065123 9 1 0.000014672 -0.000021651 -0.000000277 10 1 -0.000013883 0.000004096 0.000009614 11 1 0.000013507 0.000004297 -0.000010104 12 1 -0.000014212 -0.000021646 0.000003975 13 1 -0.000023583 0.000003355 -0.000012009 14 1 0.000081372 -0.000014330 0.000017916 15 16 0.000296040 0.000077354 0.000010962 16 1 -0.000021673 0.000004922 -0.000028619 17 1 -0.000006366 0.000031877 0.000025925 18 8 -0.000050677 -0.000025723 -0.000011022 19 8 -0.000037317 -0.000064608 0.000016468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296040 RMS 0.000076805 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138437 RMS 0.000032103 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00134 0.00582 0.01171 0.01233 0.01362 Eigenvalues --- 0.01655 0.02191 0.02755 0.02756 0.02941 Eigenvalues --- 0.03022 0.03580 0.03664 0.03682 0.05707 Eigenvalues --- 0.05788 0.06599 0.07196 0.07237 0.08144 Eigenvalues --- 0.08943 0.10001 0.10764 0.10945 0.10969 Eigenvalues --- 0.14875 0.15375 0.15407 0.15788 0.16252 Eigenvalues --- 0.16830 0.21431 0.21908 0.24361 0.25061 Eigenvalues --- 0.25199 0.26294 0.26404 0.27500 0.28070 Eigenvalues --- 0.28369 0.28521 0.36958 0.39089 0.46392 Eigenvalues --- 0.46576 0.51575 0.52350 0.53806 0.54515 Eigenvalues --- 0.68734 Angle between quadratic step and forces= 76.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00570151 RMS(Int)= 0.00001639 Iteration 2 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68258 -0.00014 0.00000 -0.00071 -0.00071 2.68187 R2 2.63234 0.00005 0.00000 0.00046 0.00046 2.63280 R3 2.81683 -0.00002 0.00000 -0.00009 -0.00009 2.81674 R4 2.63236 0.00005 0.00000 0.00044 0.00044 2.63280 R5 2.81664 0.00001 0.00000 0.00010 0.00010 2.81674 R6 2.65058 -0.00009 0.00000 -0.00054 -0.00054 2.65004 R7 2.05678 0.00001 0.00000 0.00005 0.00005 2.05683 R8 2.63711 0.00009 0.00000 0.00056 0.00056 2.63767 R9 2.05872 0.00000 0.00000 -0.00002 -0.00002 2.05870 R10 2.65058 -0.00009 0.00000 -0.00055 -0.00055 2.65004 R11 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R12 2.05677 0.00001 0.00000 0.00006 0.00006 2.05683 R13 2.09738 0.00002 0.00000 0.00009 0.00009 2.09747 R14 3.36208 0.00013 0.00000 0.00070 0.00070 3.36278 R15 2.09765 -0.00001 0.00000 -0.00018 -0.00018 2.09747 R16 2.09723 0.00007 0.00000 0.00024 0.00024 2.09747 R17 3.36344 -0.00010 0.00000 -0.00066 -0.00067 3.36278 R18 2.09744 -0.00003 0.00000 0.00003 0.00003 2.09747 R19 2.73343 0.00000 0.00000 -0.00005 -0.00005 2.73338 R20 2.73326 0.00002 0.00000 0.00012 0.00012 2.73338 A1 2.09668 0.00001 0.00000 0.00001 0.00001 2.09669 A2 2.01438 0.00002 0.00000 0.00016 0.00015 2.01453 A3 2.17213 -0.00003 0.00000 -0.00017 -0.00016 2.17197 A4 2.09659 0.00001 0.00000 0.00010 0.00010 2.09669 A5 2.01440 0.00003 0.00000 0.00014 0.00013 2.01453 A6 2.17220 -0.00004 0.00000 -0.00024 -0.00023 2.17197 A7 2.08400 0.00000 0.00000 -0.00007 -0.00007 2.08392 A8 2.10193 -0.00002 0.00000 -0.00034 -0.00034 2.10158 A9 2.09726 0.00002 0.00000 0.00041 0.00042 2.09768 A10 2.10258 -0.00001 0.00000 -0.00001 -0.00001 2.10257 A11 2.08598 0.00002 0.00000 0.00036 0.00036 2.08634 A12 2.09463 -0.00001 0.00000 -0.00035 -0.00035 2.09428 A13 2.10256 -0.00001 0.00000 0.00000 0.00001 2.10257 A14 2.09464 -0.00001 0.00000 -0.00036 -0.00036 2.09428 A15 2.08599 0.00002 0.00000 0.00035 0.00035 2.08634 A16 2.08396 0.00000 0.00000 -0.00004 -0.00004 2.08392 A17 2.10197 -0.00002 0.00000 -0.00038 -0.00038 2.10158 A18 2.09725 0.00002 0.00000 0.00042 0.00042 2.09768 A19 1.94738 0.00002 0.00000 -0.00006 -0.00006 1.94732 A20 1.83733 -0.00003 0.00000 -0.00024 -0.00025 1.83707 A21 1.94687 0.00000 0.00000 0.00044 0.00045 1.94732 A22 1.95953 0.00002 0.00000 -0.00014 -0.00014 1.95939 A23 1.81700 -0.00002 0.00000 -0.00027 -0.00027 1.81673 A24 1.95910 0.00002 0.00000 0.00029 0.00029 1.95940 A25 1.94692 0.00000 0.00000 0.00039 0.00040 1.94732 A26 1.83703 0.00001 0.00000 0.00006 0.00004 1.83707 A27 1.94793 -0.00002 0.00000 -0.00062 -0.00061 1.94732 A28 1.95884 0.00001 0.00000 0.00055 0.00056 1.95939 A29 1.81732 -0.00002 0.00000 -0.00058 -0.00059 1.81673 A30 1.95919 0.00002 0.00000 0.00020 0.00021 1.95940 A31 1.72159 -0.00002 0.00000 0.00001 -0.00001 1.72158 A32 1.90891 0.00003 0.00000 -0.00024 -0.00024 1.90867 A33 1.90804 0.00006 0.00000 0.00063 0.00063 1.90867 A34 2.07508 -0.00006 0.00000 -0.00045 -0.00046 2.07462 A35 3.98399 -0.00003 0.00000 -0.00070 -0.00070 3.98329 A36 3.98312 -0.00001 0.00000 0.00018 0.00018 3.98330 A37 4.07450 0.00004 0.00000 0.00077 0.00076 4.07525 A38 4.07584 -0.00002 0.00000 -0.00057 -0.00058 4.07525 D1 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D2 3.14142 0.00000 0.00000 0.00018 0.00018 -3.14159 D3 3.14137 0.00000 0.00000 0.00022 0.00022 3.14159 D4 -0.00019 0.00000 0.00000 0.00020 0.00019 0.00000 D5 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D6 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14159 D7 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D9 -2.13646 0.00000 0.00000 0.00688 0.00688 -2.12958 D10 -0.00651 0.00001 0.00000 0.00652 0.00652 0.00001 D11 2.12263 0.00001 0.00000 0.00697 0.00697 2.12960 D12 1.00511 0.00000 0.00000 0.00690 0.00690 1.01201 D13 3.13506 0.00001 0.00000 0.00654 0.00654 -3.14159 D14 -1.01899 0.00001 0.00000 0.00699 0.00699 -1.01200 D15 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D16 -3.14136 0.00000 0.00000 -0.00023 -0.00023 -3.14159 D17 -3.14144 0.00000 0.00000 -0.00016 -0.00016 3.14159 D18 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D19 -2.12186 -0.00002 0.00000 -0.00773 -0.00773 -2.12959 D20 0.00679 -0.00001 0.00000 -0.00680 -0.00680 -0.00001 D21 2.13645 0.00001 0.00000 -0.00686 -0.00687 2.12958 D22 1.01976 -0.00002 0.00000 -0.00776 -0.00776 1.01200 D23 -3.13477 -0.00001 0.00000 -0.00682 -0.00682 3.14159 D24 -1.00512 0.00001 0.00000 -0.00689 -0.00689 -1.01201 D25 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D26 -3.14139 0.00000 0.00000 -0.00021 -0.00021 -3.14159 D27 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D28 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D29 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D30 3.14129 0.00000 0.00000 0.00030 0.00030 -3.14159 D31 3.14115 0.00000 0.00000 0.00044 0.00044 3.14159 D32 -0.00045 0.00001 0.00000 0.00045 0.00045 0.00000 D33 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D34 -3.14128 0.00000 0.00000 -0.00031 -0.00031 3.14159 D35 -3.14131 0.00000 0.00000 -0.00028 -0.00028 3.14159 D36 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D37 0.00917 -0.00001 0.00000 -0.00918 -0.00918 -0.00001 D38 -1.98252 -0.00003 0.00000 -0.00939 -0.00939 -1.99191 D39 2.13123 0.00000 0.00000 -0.00949 -0.00950 2.12174 D40 0.13954 -0.00002 0.00000 -0.00970 -0.00970 0.12984 D41 -2.11203 0.00000 0.00000 -0.00973 -0.00973 -2.12176 D42 2.17947 -0.00002 0.00000 -0.00994 -0.00994 2.16953 D43 -0.00927 0.00001 0.00000 0.00928 0.00928 0.00001 D44 -2.00108 0.00001 0.00000 0.00919 0.00919 -1.99189 D45 2.11165 0.00002 0.00000 0.01011 0.01011 2.12176 D46 0.11984 0.00002 0.00000 0.01002 0.01002 0.12986 D47 -2.13162 0.00002 0.00000 0.00988 0.00988 -2.12174 D48 2.15976 0.00002 0.00000 0.00979 0.00979 2.16955 Item Value Threshold Converged? 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FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 15:36:15 2017.