Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5216. 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 07-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3 -exo-prod-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -4.70818 -1.1424 0.00026 C -3.33537 -1.1424 0.00026 C -2.61344 0.08272 0.00026 C -3.33131 1.30659 0.00063 C -4.75272 1.27721 0.00079 C -5.42423 0.07924 0.0005 H -0.64436 -0.84225 0.00002 H -5.26891 -2.08875 0.00018 H -2.77059 -2.08672 0.00004 C -1.19171 0.11226 0. C -2.60856 2.53131 0.00075 H -5.29996 2.23167 0.00087 H -6.52386 0.05287 0.0006 H -3.17301 3.47585 0.00101 S -0.51968 1.30949 0.00002 O -1.21005 2.77742 0.00053 O 0.86161 1.69158 -0.36934 H -2.39962 2.89473 -0.94321 H -1.49788 -0.32261 1.03569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.1003 estimate D2E/DX2 ! ! R14 R(10,15) 1.3729 estimate D2E/DX2 ! ! R15 R(10,19) 1.1643 estimate D2E/DX2 ! ! R16 R(11,14) 1.1003 estimate D2E/DX2 ! ! R17 R(11,16) 1.42 estimate D2E/DX2 ! ! R18 R(11,18) 1.0329 estimate D2E/DX2 ! ! R19 R(15,16) 1.6222 estimate D2E/DX2 ! ! R20 R(15,17) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 118.6409 estimate D2E/DX2 ! ! A20 A(3,10,15) 120.4968 estimate D2E/DX2 ! ! A21 A(3,10,19) 74.2859 estimate D2E/DX2 ! ! A22 A(7,10,15) 120.8623 estimate D2E/DX2 ! ! A23 A(7,10,19) 78.8589 estimate D2E/DX2 ! ! A24 A(15,10,19) 117.0277 estimate D2E/DX2 ! ! A25 A(4,11,14) 118.5913 estimate D2E/DX2 ! ! A26 A(4,11,16) 130.5271 estimate D2E/DX2 ! ! A27 A(4,11,18) 113.9387 estimate D2E/DX2 ! ! A28 A(14,11,16) 110.8816 estimate D2E/DX2 ! ! A29 A(14,11,18) 78.5772 estimate D2E/DX2 ! ! A30 A(16,11,18) 74.9093 estimate D2E/DX2 ! ! A31 A(10,15,16) 125.5063 estimate D2E/DX2 ! ! A32 A(10,15,17) 132.997 estimate D2E/DX2 ! ! A33 A(16,15,17) 99.419 estimate D2E/DX2 ! ! A34 A(11,16,15) 105.2065 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -0.0135 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -179.9995 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -67.5327 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 179.9818 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -0.0042 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 112.4626 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 179.9984 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 0.0008 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 90.2745 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 0.0027 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -179.9948 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -89.7211 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,15,16) 0.0093 estimate D2E/DX2 ! ! D38 D(3,10,15,17) -160.0605 estimate D2E/DX2 ! ! D39 D(7,10,15,16) -179.9764 estimate D2E/DX2 ! ! D40 D(7,10,15,17) 19.9538 estimate D2E/DX2 ! ! D41 D(19,10,15,16) -86.9867 estimate D2E/DX2 ! ! D42 D(19,10,15,17) 112.9434 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 0.0031 estimate D2E/DX2 ! ! D44 D(14,11,16,15) -179.9946 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -108.8033 estimate D2E/DX2 ! ! D46 D(10,15,16,11) -0.0082 estimate D2E/DX2 ! ! D47 D(17,15,16,11) 165.3533 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.708176 -1.142401 0.000263 2 6 0 -3.335375 -1.142401 0.000263 3 6 0 -2.613437 0.082720 0.000263 4 6 0 -3.331307 1.306586 0.000633 5 6 0 -4.752723 1.277213 0.000787 6 6 0 -5.424228 0.079238 0.000497 7 1 0 -0.644364 -0.842245 0.000020 8 1 0 -5.268907 -2.088747 0.000183 9 1 0 -2.770586 -2.086723 0.000035 10 6 0 -1.191710 0.112263 0.000000 11 6 0 -2.608557 2.531312 0.000748 12 1 0 -5.299964 2.231669 0.000869 13 1 0 -6.523865 0.052871 0.000599 14 1 0 -3.173013 3.475853 0.001008 15 16 0 -0.519684 1.309488 0.000016 16 8 0 -1.210048 2.777424 0.000534 17 8 0 0.861612 1.691579 -0.369345 18 1 0 -2.399624 2.894725 -0.943211 19 1 0 -1.497877 -0.322611 1.035693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.074882 2.707699 2.175502 3.440514 4.622847 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.866723 4.621107 3.438965 2.175035 2.707305 15 S 4.853373 3.733614 2.426677 2.811625 4.233162 16 O 5.253755 4.458929 3.038246 2.581300 3.847231 17 O 6.260239 5.077672 3.847207 4.226781 5.641760 18 H 4.745308 4.250196 2.973758 2.069073 3.007416 19 H 3.471339 2.262868 1.575082 2.662160 3.771537 6 7 8 9 10 6 C 0.000000 7 H 4.867877 0.000000 8 H 2.173542 4.789589 0.000000 9 H 3.425376 2.463645 2.498322 0.000000 10 C 4.232647 1.100306 4.633355 2.707100 0.000000 11 C 3.733721 3.903709 5.331267 4.620877 2.803436 12 H 2.156015 5.578849 4.320528 5.004624 4.622730 13 H 1.099953 5.947249 2.482226 4.320297 5.332486 14 H 4.074919 5.004002 5.946221 5.577114 3.903755 15 S 5.056488 2.155342 5.839788 4.074409 1.372941 16 O 5.003951 3.663606 6.336716 5.108348 2.665225 17 O 6.499863 2.970633 7.211843 5.254034 2.616636 18 H 4.238606 4.235041 5.827330 5.083518 3.176602 19 H 4.080361 1.439140 4.290942 2.409246 1.164265 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.100349 2.464125 4.790096 0.000000 15 S 2.419968 4.868418 6.134271 3.425389 0.000000 16 O 1.420000 4.126168 5.971587 2.083515 1.622172 17 O 3.589456 6.196271 7.574133 4.427075 1.480000 18 H 1.032851 3.121362 5.096693 1.351809 2.633786 19 H 3.232584 4.695857 5.145188 4.278432 2.166388 16 17 18 19 16 O 0.000000 17 O 2.368047 0.000000 18 H 1.522992 3.523144 0.000000 19 H 3.280949 3.405625 3.883357 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972861 -0.939883 -0.063128 2 6 0 -1.711588 -1.481265 -0.037094 3 6 0 -0.565754 -0.640300 0.007159 4 6 0 -0.743261 0.767314 0.024445 5 6 0 -2.060773 1.300878 -0.003090 6 6 0 -3.149571 0.464970 -0.045999 7 1 0 0.879033 -2.266708 0.021184 8 1 0 -3.860779 -1.588276 -0.097449 9 1 0 -1.564623 -2.571660 -0.050168 10 6 0 0.752114 -1.173828 0.034595 11 6 0 0.403160 1.607595 0.068817 12 1 0 -2.187620 2.393666 0.010423 13 1 0 -4.170260 0.874399 -0.067408 14 1 0 0.256587 2.698059 0.081935 15 16 0 1.841102 -0.338811 0.077220 16 8 0 1.784997 1.282211 0.101264 17 8 0 3.270747 -0.526763 -0.256232 18 1 0 0.763994 1.873696 -0.861650 19 1 0 0.271298 -1.468661 1.053125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6430595 0.7167431 0.5681813 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 345.2997641210 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) = 0.272995297017 A.U. after 25 cycles NFock= 24 Conv=0.64D-08 -V/T= 1.0079 ********************************************************************** 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 -- -1.22166 -1.11863 -1.10929 -1.05531 -0.99572 Alpha occ. eigenvalues -- -0.93923 -0.89056 -0.83685 -0.79634 -0.70715 Alpha occ. eigenvalues -- -0.68147 -0.62978 -0.60630 -0.59237 -0.57235 Alpha occ. eigenvalues -- -0.54686 -0.54437 -0.53281 -0.51100 -0.49434 Alpha occ. eigenvalues -- -0.48366 -0.46692 -0.45226 -0.42771 -0.38452 Alpha occ. eigenvalues -- -0.38167 -0.36173 -0.32068 -0.22701 Alpha virt. eigenvalues -- -0.01822 -0.00822 0.00236 0.05526 0.07517 Alpha virt. eigenvalues -- 0.08337 0.09677 0.12151 0.12992 0.14563 Alpha virt. eigenvalues -- 0.15477 0.15701 0.15913 0.16322 0.17334 Alpha virt. eigenvalues -- 0.17940 0.18364 0.19046 0.19253 0.20627 Alpha virt. eigenvalues -- 0.20743 0.21104 0.22091 0.31423 0.33586 Alpha virt. eigenvalues -- 0.35022 0.36209 0.38064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125628 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.216118 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.954111 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.995322 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156846 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145372 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.739448 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849456 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848658 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.865983 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268312 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843874 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846917 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807699 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.727172 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.508298 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.666072 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.780268 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.654445 Mulliken charges: 1 1 C -0.125628 2 C -0.216118 3 C 0.045889 4 C 0.004678 5 C -0.156846 6 C -0.145372 7 H 0.260552 8 H 0.150544 9 H 0.151342 10 C -0.865983 11 C -0.268312 12 H 0.156126 13 H 0.153083 14 H 0.192301 15 S 1.272828 16 O -0.508298 17 O -0.666072 18 H 0.219732 19 H 0.345555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024916 2 C -0.064777 3 C 0.045889 4 C 0.004678 5 C -0.000720 6 C 0.007712 10 C -0.259876 11 C 0.143722 15 S 1.272828 16 O -0.508298 17 O -0.666072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.4489 Y= -1.4898 Z= 0.4359 Tot= 6.6331 N-N= 3.452997641210D+02 E-N=-6.176637273889D+02 KE=-3.461270317732D+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 -0.016594312 -0.000924963 0.000740880 2 6 0.010246937 -0.004050356 -0.001907503 3 6 -0.112649235 -0.002748757 -0.048557929 4 6 -0.013442468 -0.044049241 0.021042961 5 6 0.010711497 0.015091812 0.001241347 6 6 -0.008198841 -0.013930559 -0.000799245 7 1 0.011033861 -0.024889613 -0.026825654 8 1 0.002664324 0.004336954 -0.000135265 9 1 -0.004431214 0.003684503 -0.001459909 10 6 -0.131557680 -0.296392384 -0.006579548 11 6 -0.035722168 0.051478428 -0.020714043 12 1 0.002088663 -0.004603074 0.000445465 13 1 0.005082079 0.000185074 -0.000145250 14 1 -0.009002017 0.012878720 0.040719932 15 16 0.287761234 0.281279291 0.070090353 16 8 0.014652837 0.022793904 0.046877361 17 8 -0.009274403 -0.014022223 -0.022991272 18 1 -0.037872678 0.017655699 -0.110807289 19 1 0.034503584 -0.003773216 0.059764607 ------------------------------------------------------------------- Cartesian Forces: Max 0.296392384 RMS 0.075048648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.361305873 RMS 0.045362773 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01686 0.01805 0.01816 0.01838 0.02018 Eigenvalues --- 0.02021 0.02130 0.02159 0.02201 0.02293 Eigenvalues --- 0.03098 0.04353 0.04781 0.05650 0.07407 Eigenvalues --- 0.08275 0.10947 0.12484 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22213 0.22741 0.23357 0.24312 0.24540 Eigenvalues --- 0.25000 0.27469 0.33644 0.33645 0.33648 Eigenvalues --- 0.33659 0.33683 0.33687 0.38059 0.39419 Eigenvalues --- 0.40002 0.41443 0.42250 0.42347 0.42349 Eigenvalues --- 0.42750 0.46256 0.48491 0.49800 0.83701 Eigenvalues --- 1.33663 RFO step: Lambda=-2.29156572D-01 EMin= 1.68623733D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.04999360 RMS(Int)= 0.00141519 Iteration 2 RMS(Cart)= 0.00142148 RMS(Int)= 0.00042298 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00042297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00782 0.00000 0.00743 0.00746 2.60168 R2 2.67590 -0.00966 0.00000 -0.00732 -0.00727 2.66863 R3 2.07869 -0.00509 0.00000 -0.00520 -0.00520 2.07349 R4 2.68721 0.00496 0.00000 0.00469 0.00467 2.69188 R5 2.07933 -0.00544 0.00000 -0.00556 -0.00556 2.07377 R6 2.68127 0.02567 0.00000 0.01348 0.01307 2.69434 R7 2.68725 0.11334 0.00000 0.10719 0.10708 2.79433 R8 2.68666 -0.00367 0.00000 -0.00467 -0.00470 2.68196 R9 2.68735 0.06564 0.00000 0.04404 0.04380 2.73115 R10 2.59524 0.00985 0.00000 0.00756 0.00758 2.60282 R11 2.07909 -0.00503 0.00000 -0.00515 -0.00515 2.07395 R12 2.07861 -0.00509 0.00000 -0.00520 -0.00520 2.07341 R13 2.07928 0.02708 0.00000 0.02769 0.02769 2.10697 R14 2.59448 0.36131 0.00000 0.13355 0.13379 2.72827 R15 2.20014 0.04550 0.00000 0.05224 0.05224 2.25238 R16 2.07936 0.01568 0.00000 0.01604 0.01604 2.09540 R17 2.68341 0.08975 0.00000 0.07112 0.07118 2.75459 R18 1.95180 0.09982 0.00000 0.08847 0.08847 2.04028 R19 3.06546 0.06502 0.00000 0.06214 0.06250 3.12796 R20 2.79679 -0.00654 0.00000 -0.00355 -0.00355 2.79325 A1 2.10096 -0.00175 0.00000 -0.00172 -0.00173 2.09924 A2 2.10570 0.00079 0.00000 0.00073 0.00074 2.10643 A3 2.07652 0.00096 0.00000 0.00098 0.00099 2.07751 A4 2.10330 0.00425 0.00000 0.00473 0.00465 2.10794 A5 2.10981 -0.00411 0.00000 -0.00532 -0.00528 2.10453 A6 2.07008 -0.00014 0.00000 0.00059 0.00063 2.07071 A7 2.07862 -0.00223 0.00000 -0.00531 -0.00526 2.07335 A8 2.12407 -0.00821 0.00000 -0.00606 -0.00578 2.11829 A9 2.08050 0.01044 0.00000 0.01137 0.01100 2.09150 A10 2.08061 -0.01024 0.00000 -0.00289 -0.00278 2.07783 A11 2.07798 0.04531 0.00000 0.02578 0.02530 2.10328 A12 2.12459 -0.03508 0.00000 -0.02288 -0.02252 2.10207 A13 2.10235 0.00921 0.00000 0.00617 0.00606 2.10841 A14 2.07073 -0.00411 0.00000 -0.00234 -0.00230 2.06843 A15 2.11010 -0.00510 0.00000 -0.00382 -0.00378 2.10632 A16 2.10053 0.00076 0.00000 -0.00097 -0.00099 2.09954 A17 2.07699 -0.00031 0.00000 0.00059 0.00059 2.07758 A18 2.10566 -0.00045 0.00000 0.00039 0.00040 2.10606 A19 2.07068 0.01007 0.00000 -0.00393 -0.00459 2.06609 A20 2.10307 -0.02609 0.00000 -0.00297 -0.00269 2.10038 A21 1.29653 0.05230 0.00000 0.07999 0.08078 1.37731 A22 2.10944 0.01603 0.00000 0.00691 0.00657 2.11601 A23 1.37635 0.00031 0.00000 0.00514 0.00611 1.38245 A24 2.04252 -0.03638 0.00000 -0.05688 -0.05773 1.98479 A25 2.06981 0.00499 0.00000 0.02013 0.01923 2.08904 A26 2.27813 -0.00802 0.00000 -0.03596 -0.03704 2.24109 A27 1.98861 -0.03873 0.00000 -0.05514 -0.05418 1.93442 A28 1.93525 0.00303 0.00000 0.01583 0.01473 1.94998 A29 1.37143 0.01190 0.00000 0.02150 0.02231 1.39374 A30 1.30741 0.05944 0.00000 0.10846 0.10890 1.41631 A31 2.19050 -0.07127 0.00000 -0.05709 -0.05698 2.13352 A32 2.32124 0.01043 0.00000 -0.00376 -0.00454 2.31670 A33 1.73519 0.05229 0.00000 0.04635 0.04530 1.78049 A34 1.83620 0.04962 0.00000 0.05887 0.05975 1.89595 D1 -0.00019 -0.00071 0.00000 -0.00120 -0.00120 -0.00139 D2 -3.14154 -0.00318 0.00000 -0.00604 -0.00616 3.13548 D3 3.14151 0.00101 0.00000 0.00206 0.00212 -3.13955 D4 0.00016 -0.00146 0.00000 -0.00278 -0.00283 -0.00268 D5 -0.00005 0.00220 0.00000 0.00443 0.00454 0.00449 D6 -3.14148 0.00097 0.00000 0.00180 0.00184 -3.13964 D7 3.14144 0.00051 0.00000 0.00123 0.00127 -3.14048 D8 0.00001 -0.00072 0.00000 -0.00141 -0.00143 -0.00142 D9 0.00030 -0.00354 0.00000 -0.00742 -0.00758 -0.00729 D10 -3.14138 -0.00870 0.00000 -0.01754 -0.01782 3.12399 D11 -3.14153 -0.00112 0.00000 -0.00269 -0.00272 3.13893 D12 -0.00002 -0.00629 0.00000 -0.01282 -0.01295 -0.01297 D13 -0.00017 0.00626 0.00000 0.01276 0.01298 0.01281 D14 3.14150 0.00776 0.00000 0.01685 0.01725 -3.12443 D15 3.14150 0.01129 0.00000 0.02263 0.02305 -3.11863 D16 -0.00001 0.01280 0.00000 0.02672 0.02732 0.02731 D17 -0.00024 0.02135 0.00000 0.04427 0.04396 0.04373 D18 -3.14158 0.00274 0.00000 0.00338 0.00372 -3.13787 D19 -1.17867 -0.01070 0.00000 -0.02087 -0.01982 -1.19849 D20 3.14128 0.01618 0.00000 0.03413 0.03363 -3.10828 D21 -0.00007 -0.00243 0.00000 -0.00676 -0.00662 -0.00669 D22 1.96284 -0.01587 0.00000 -0.03101 -0.03016 1.93268 D23 -0.00007 -0.00487 0.00000 -0.00974 -0.00993 -0.01000 D24 -3.14138 -0.00168 0.00000 -0.00323 -0.00329 3.13851 D25 3.14145 -0.00641 0.00000 -0.01394 -0.01420 3.12725 D26 0.00014 -0.00322 0.00000 -0.00744 -0.00756 -0.00743 D27 3.14156 0.02022 0.00000 0.04676 0.04662 -3.09500 D28 0.00001 -0.02132 0.00000 -0.04584 -0.04519 -0.04517 D29 1.57559 0.02450 0.00000 0.04154 0.04175 1.61734 D30 0.00005 0.02176 0.00000 0.05095 0.05096 0.05100 D31 -3.14150 -0.01978 0.00000 -0.04164 -0.04085 3.10083 D32 -1.56593 0.02604 0.00000 0.04574 0.04608 -1.51985 D33 0.00018 0.00064 0.00000 0.00114 0.00114 0.00132 D34 -3.14158 0.00188 0.00000 0.00381 0.00388 -3.13770 D35 3.14149 -0.00262 0.00000 -0.00552 -0.00564 3.13585 D36 -0.00027 -0.00138 0.00000 -0.00284 -0.00290 -0.00317 D37 0.00016 -0.00262 0.00000 -0.00098 -0.00115 -0.00099 D38 -2.79358 0.02975 0.00000 0.05975 0.05914 -2.73445 D39 -3.14118 -0.02164 0.00000 -0.04279 -0.04257 3.09944 D40 0.34826 0.01072 0.00000 0.01794 0.01772 0.36598 D41 -1.51821 -0.03530 0.00000 -0.06800 -0.06742 -1.58563 D42 1.97123 -0.00293 0.00000 -0.00726 -0.00713 1.96410 D43 0.00005 0.01497 0.00000 0.03455 0.03402 0.03407 D44 -3.14150 -0.02407 0.00000 -0.05247 -0.05182 3.08987 D45 -1.89898 0.01775 0.00000 0.01932 0.01970 -1.87927 D46 -0.00014 -0.00266 0.00000 -0.01044 -0.01058 -0.01072 D47 2.88596 -0.02570 0.00000 -0.05711 -0.05773 2.82823 Item Value Threshold Converged? Maximum Force 0.361306 0.000450 NO RMS Force 0.045363 0.000300 NO Maximum Displacement 0.200933 0.001800 NO RMS Displacement 0.050179 0.001200 NO Predicted change in Energy=-1.087391D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.737689 -1.144430 -0.009911 2 6 0 -3.360952 -1.149969 -0.009974 3 6 0 -2.627149 0.070939 -0.002266 4 6 0 -3.344299 1.303236 -0.003563 5 6 0 -4.763232 1.274846 0.003421 6 6 0 -5.444778 0.077940 -0.000469 7 1 0 -0.612015 -0.896544 -0.012142 8 1 0 -5.301503 -2.085727 -0.013929 9 1 0 -2.806460 -2.096965 -0.011518 10 6 0 -1.148648 0.080251 0.019982 11 6 0 -2.637215 2.563643 -0.017286 12 1 0 -5.306299 2.228549 0.005330 13 1 0 -6.541809 0.058585 0.001268 14 1 0 -3.207238 3.513725 0.026729 15 16 0 -0.427272 1.330794 0.032064 16 8 0 -1.198573 2.795309 0.020514 17 8 0 0.943810 1.701911 -0.376902 18 1 0 -2.498960 2.915390 -1.028643 19 1 0 -1.391548 -0.343676 1.107149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376749 0.000000 3 C 2.435480 1.424480 0.000000 4 C 2.816496 2.453270 1.425785 0.000000 5 C 2.419447 2.801124 2.451994 1.419234 0.000000 6 C 1.412180 2.418715 2.817638 2.431743 1.377354 7 H 4.133115 2.760594 2.235371 3.507774 4.684845 8 H 1.097243 2.154390 3.435624 3.913544 3.403452 9 H 2.153363 1.097390 2.175327 3.442485 3.898498 10 C 3.792355 2.531527 1.478697 2.513389 3.806907 11 C 4.261672 3.783486 2.492770 1.445261 2.486237 12 H 3.420604 3.898589 3.439940 2.169269 1.097486 13 H 2.168460 3.402731 3.914681 3.431217 2.154677 14 H 4.903267 4.666371 3.491435 2.214941 2.726580 15 S 4.970734 3.842191 2.535325 2.917374 4.336415 16 O 5.296019 4.499115 3.076287 2.613618 3.875422 17 O 6.365200 5.176759 3.943624 4.322754 5.735622 18 H 4.746774 4.278769 3.026679 2.089121 2.980515 19 H 3.617416 2.403461 1.711554 2.785541 3.899498 6 7 8 9 10 6 C 0.000000 7 H 4.930046 0.000000 8 H 2.168447 4.837919 0.000000 9 H 3.419218 2.501320 2.495069 0.000000 10 C 4.296179 1.114960 4.683889 2.736714 0.000000 11 C 3.749855 4.009284 5.358646 4.663684 2.895592 12 H 2.155070 5.639398 4.314321 4.995953 4.679899 13 H 1.097203 6.006239 2.477229 4.312701 5.393237 14 H 4.100237 5.117340 5.978416 5.625116 4.003321 15 S 5.171660 2.235424 5.952551 4.172765 1.443740 16 O 5.041309 3.738301 6.376499 5.149823 2.715516 17 O 6.602503 3.050510 7.313131 5.350654 2.676879 18 H 4.217358 4.373177 5.821947 5.123749 3.310735 19 H 4.222944 1.471783 4.424851 2.515436 1.191908 11 12 13 14 15 11 C 0.000000 12 H 2.690132 0.000000 13 H 4.639128 2.497047 0.000000 14 H 1.108837 2.461340 4.801875 0.000000 15 S 2.531047 4.961006 6.245560 3.534604 0.000000 16 O 1.457666 4.146669 6.003349 2.133283 1.655246 17 O 3.700763 6.283893 7.673202 4.547173 1.478123 18 H 1.079668 3.069529 5.056351 1.404803 2.815658 19 H 3.356865 4.812029 5.282989 4.398134 2.211218 16 17 18 19 16 O 0.000000 17 O 2.437881 0.000000 18 H 1.675159 3.708094 0.000000 19 H 3.327347 3.441036 4.050862 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009695 -0.955072 -0.068088 2 6 0 -1.741773 -1.491229 -0.049451 3 6 0 -0.594570 -0.648218 -0.000444 4 6 0 -0.781296 0.765139 0.019998 5 6 0 -2.101373 1.286147 0.006833 6 6 0 -3.191205 0.445049 -0.037028 7 1 0 0.891847 -2.317769 -0.007509 8 1 0 -3.892425 -1.605799 -0.103921 9 1 0 -1.595107 -2.578622 -0.067653 10 6 0 0.772450 -1.210338 0.042268 11 6 0 0.356960 1.655284 0.048229 12 1 0 -2.234924 2.375313 0.025728 13 1 0 -4.210724 0.850321 -0.050801 14 1 0 0.196199 2.750734 0.108750 15 16 0 1.919509 -0.335278 0.096236 16 8 0 1.772537 1.313359 0.111634 17 8 0 3.336545 -0.514313 -0.284291 18 1 0 0.642792 1.944972 -0.951803 19 1 0 0.360565 -1.527634 1.114798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5672313 0.6900883 0.5487267 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 341.5607153018 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000825 -0.000468 -0.004110 Ang= -0.48 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) = 0.164641495081 A.U. after 19 cycles NFock= 18 Conv=0.87D-08 -V/T= 1.0048 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 -0.013400781 0.000918794 0.000909986 2 6 0.017204512 0.004243671 -0.000532280 3 6 -0.055479527 0.003631518 -0.039150885 4 6 0.002929557 -0.037000710 0.020122568 5 6 0.011450197 0.012784186 0.000411666 6 6 -0.006144908 -0.011942664 -0.000967735 7 1 0.001986059 -0.010098226 -0.026363653 8 1 0.002300373 0.002967979 -0.000185249 9 1 -0.003147633 0.003088952 -0.001307161 10 6 -0.140768239 -0.222417528 0.013662547 11 6 0.005187179 0.046488817 -0.045380957 12 1 0.001073023 -0.003405672 0.000600665 13 1 0.003735811 0.000490169 -0.000020918 14 1 -0.000033396 0.003120014 0.038360113 15 16 0.220434070 0.206987271 0.069786902 16 8 -0.032266252 0.003081328 0.029499170 17 8 -0.018979826 -0.013229043 -0.022253745 18 1 -0.026423938 0.002555704 -0.064050125 19 1 0.030343720 0.007735441 0.026859092 ------------------------------------------------------------------- Cartesian Forces: Max 0.222417528 RMS 0.057614556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.254445140 RMS 0.030412191 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.08D-01 DEPred=-1.09D-01 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 5.0454D-01 1.0706D+00 Trust test= 9.96D-01 RLast= 3.57D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09577759 RMS(Int)= 0.00894054 Iteration 2 RMS(Cart)= 0.01136615 RMS(Int)= 0.00250560 Iteration 3 RMS(Cart)= 0.00009809 RMS(Int)= 0.00250436 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00250436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60168 0.00639 0.01492 0.00000 0.01510 2.61678 R2 2.66863 -0.00821 -0.01454 0.00000 -0.01421 2.65442 R3 2.07349 -0.00373 -0.01040 0.00000 -0.01040 2.06309 R4 2.69188 -0.00775 0.00933 0.00000 0.00919 2.70107 R5 2.07377 -0.00425 -0.01112 0.00000 -0.01112 2.06265 R6 2.69434 0.00150 0.02614 0.00000 0.02369 2.71804 R7 2.79433 0.03833 0.21416 0.00000 0.21354 3.00787 R8 2.68196 -0.00552 -0.00939 0.00000 -0.00958 2.67238 R9 2.73115 0.03587 0.08760 0.00000 0.08610 2.81725 R10 2.60282 0.00758 0.01517 0.00000 0.01531 2.61813 R11 2.07395 -0.00349 -0.01029 0.00000 -0.01029 2.06366 R12 2.07341 -0.00374 -0.01039 0.00000 -0.01039 2.06302 R13 2.10697 0.01056 0.05539 0.00000 0.05539 2.16236 R14 2.72827 0.25445 0.26758 0.00000 0.26908 2.99735 R15 2.25238 0.01556 0.10448 0.00000 0.10448 2.35686 R16 2.09540 0.00421 0.03208 0.00000 0.03208 2.12748 R17 2.75459 0.02193 0.14236 0.00000 0.14260 2.89719 R18 2.04028 0.05745 0.17694 0.00000 0.17694 2.21722 R19 3.12796 0.03946 0.12500 0.00000 0.12707 3.25503 R20 2.79325 -0.01477 -0.00709 0.00000 -0.00709 2.78615 A1 2.09924 -0.00272 -0.00345 0.00000 -0.00352 2.09572 A2 2.10643 0.00089 0.00147 0.00000 0.00149 2.10792 A3 2.07751 0.00182 0.00197 0.00000 0.00199 2.07950 A4 2.10794 0.00183 0.00929 0.00000 0.00874 2.11668 A5 2.10453 -0.00213 -0.01056 0.00000 -0.01033 2.09420 A6 2.07071 0.00030 0.00125 0.00000 0.00150 2.07221 A7 2.07335 0.00345 -0.01053 0.00000 -0.01023 2.06312 A8 2.11829 -0.00988 -0.01157 0.00000 -0.01004 2.10825 A9 2.09150 0.00640 0.02200 0.00000 0.01987 2.11137 A10 2.07783 -0.00595 -0.00557 0.00000 -0.00494 2.07289 A11 2.10328 0.03100 0.05059 0.00000 0.04784 2.15112 A12 2.10207 -0.02505 -0.04504 0.00000 -0.04297 2.05910 A13 2.10841 0.00489 0.01211 0.00000 0.01144 2.11985 A14 2.06843 -0.00165 -0.00460 0.00000 -0.00431 2.06412 A15 2.10632 -0.00325 -0.00756 0.00000 -0.00729 2.09903 A16 2.09954 -0.00154 -0.00199 0.00000 -0.00209 2.09744 A17 2.07758 0.00121 0.00119 0.00000 0.00123 2.07881 A18 2.10606 0.00033 0.00080 0.00000 0.00084 2.10690 A19 2.06609 0.00243 -0.00918 0.00000 -0.01196 2.05413 A20 2.10038 -0.01452 -0.00538 0.00000 -0.00441 2.09597 A21 1.37731 0.03971 0.16156 0.00000 0.16510 1.54241 A22 2.11601 0.01149 0.01313 0.00000 0.01095 2.12696 A23 1.38245 0.00356 0.01221 0.00000 0.01750 1.39995 A24 1.98479 -0.02924 -0.11546 0.00000 -0.11936 1.86543 A25 2.08904 0.00359 0.03846 0.00000 0.03193 2.12097 A26 2.24109 -0.00268 -0.07408 0.00000 -0.07997 2.16112 A27 1.93442 -0.02557 -0.10837 0.00000 -0.10232 1.83211 A28 1.94998 -0.00324 0.02945 0.00000 0.02302 1.97300 A29 1.39374 0.01409 0.04461 0.00000 0.04779 1.44152 A30 1.41631 0.03936 0.21780 0.00000 0.21920 1.63552 A31 2.13352 -0.05573 -0.11396 0.00000 -0.11298 2.02054 A32 2.31670 0.00473 -0.00908 0.00000 -0.01370 2.30299 A33 1.78049 0.04061 0.09059 0.00000 0.08311 1.86360 A34 1.89595 0.03506 0.11950 0.00000 0.12452 2.02047 D1 -0.00139 -0.00038 -0.00240 0.00000 -0.00244 -0.00383 D2 3.13548 -0.00224 -0.01232 0.00000 -0.01306 3.12242 D3 -3.13955 0.00079 0.00425 0.00000 0.00463 -3.13493 D4 -0.00268 -0.00108 -0.00567 0.00000 -0.00599 -0.00867 D5 0.00449 0.00166 0.00908 0.00000 0.00969 0.01418 D6 -3.13964 0.00069 0.00368 0.00000 0.00395 -3.13569 D7 -3.14048 0.00052 0.00254 0.00000 0.00274 -3.13775 D8 -0.00142 -0.00046 -0.00286 0.00000 -0.00301 -0.00443 D9 -0.00729 -0.00286 -0.01517 0.00000 -0.01608 -0.02337 D10 3.12399 -0.00657 -0.03563 0.00000 -0.03740 3.08659 D11 3.13893 -0.00103 -0.00544 0.00000 -0.00556 3.13337 D12 -0.01297 -0.00474 -0.02591 0.00000 -0.02688 -0.03985 D13 0.01281 0.00472 0.02595 0.00000 0.02723 0.04004 D14 -3.12443 0.00687 0.03450 0.00000 0.03665 -3.08778 D15 -3.11863 0.00847 0.04609 0.00000 0.04877 -3.06987 D16 0.02731 0.01062 0.05465 0.00000 0.05819 0.08550 D17 0.04373 0.01946 0.08793 0.00000 0.08606 0.12978 D18 -3.13787 0.00302 0.00743 0.00000 0.00956 -3.12830 D19 -1.19849 -0.00919 -0.03965 0.00000 -0.03403 -1.23252 D20 -3.10828 0.01570 0.06725 0.00000 0.06396 -3.04432 D21 -0.00669 -0.00075 -0.01324 0.00000 -0.01253 -0.01922 D22 1.93268 -0.01295 -0.06032 0.00000 -0.05612 1.87656 D23 -0.01000 -0.00354 -0.01985 0.00000 -0.02102 -0.03102 D24 3.13851 -0.00117 -0.00659 0.00000 -0.00700 3.13152 D25 3.12725 -0.00553 -0.02839 0.00000 -0.02972 3.09753 D26 -0.00743 -0.00316 -0.01513 0.00000 -0.01569 -0.02312 D27 -3.09500 0.01784 0.09324 0.00000 0.09268 -3.00232 D28 -0.04517 -0.01689 -0.09037 0.00000 -0.08581 -0.13099 D29 1.61734 0.01397 0.08350 0.00000 0.08526 1.70259 D30 0.05100 0.01996 0.10191 0.00000 0.10194 0.15295 D31 3.10083 -0.01477 -0.08170 0.00000 -0.07655 3.02428 D32 -1.51985 0.01609 0.09217 0.00000 0.09452 -1.42533 D33 0.00132 0.00035 0.00228 0.00000 0.00235 0.00367 D34 -3.13770 0.00134 0.00776 0.00000 0.00819 -3.12951 D35 3.13585 -0.00206 -0.01128 0.00000 -0.01194 3.12391 D36 -0.00317 -0.00108 -0.00579 0.00000 -0.00610 -0.00927 D37 -0.00099 -0.00404 -0.00231 0.00000 -0.00354 -0.00453 D38 -2.73445 0.02826 0.11827 0.00000 0.11420 -2.62024 D39 3.09944 -0.02120 -0.08513 0.00000 -0.08385 3.01559 D40 0.36598 0.01110 0.03545 0.00000 0.03389 0.39987 D41 -1.58563 -0.02958 -0.13485 0.00000 -0.13173 -1.71736 D42 1.96410 0.00272 -0.01427 0.00000 -0.01399 1.95011 D43 0.03407 0.01073 0.06803 0.00000 0.06429 0.09836 D44 3.08987 -0.02144 -0.10364 0.00000 -0.09983 2.99004 D45 -1.87927 0.01287 0.03941 0.00000 0.04387 -1.83541 D46 -0.01072 -0.00049 -0.02116 0.00000 -0.02154 -0.03226 D47 2.82823 -0.02514 -0.11546 0.00000 -0.11944 2.70879 Item Value Threshold Converged? Maximum Force 0.254445 0.000450 NO RMS Force 0.030412 0.000300 NO Maximum Displacement 0.433415 0.001800 NO RMS Displacement 0.101286 0.001200 NO Predicted change in Energy=-7.732909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.796077 -1.145195 -0.030523 2 6 0 -3.411443 -1.162193 -0.032643 3 6 0 -2.654388 0.049992 -0.010259 4 6 0 -3.369155 1.298135 -0.014897 5 6 0 -4.782902 1.272908 0.008360 6 6 0 -5.485002 0.078570 -0.001381 7 1 0 -0.549086 -1.000143 -0.035606 8 1 0 -5.366172 -2.076197 -0.041475 9 1 0 -2.877530 -2.114192 -0.037183 10 6 0 -1.064690 0.016683 0.062218 11 6 0 -2.694017 2.626548 -0.060301 12 1 0 -5.317093 2.225357 0.014332 13 1 0 -6.576672 0.073397 0.005489 14 1 0 -3.270629 3.584635 0.070233 15 16 0 -0.241985 1.372112 0.104425 16 8 0 -1.177584 2.817663 0.059621 17 8 0 1.105920 1.722425 -0.379511 18 1 0 -2.721132 2.941892 -1.190108 19 1 0 -1.162194 -0.384591 1.239064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384740 0.000000 3 C 2.452695 1.429344 0.000000 4 C 2.829526 2.460756 1.438323 0.000000 5 C 2.418452 2.795049 2.454881 1.414164 0.000000 6 C 1.404660 2.416634 2.830772 2.442199 1.385454 7 H 4.249470 2.866941 2.352812 3.638035 4.805611 8 H 1.091738 2.157880 3.446074 3.921084 3.399881 9 H 2.149377 1.091506 2.175824 3.447632 3.886511 10 C 3.909195 2.627925 1.591698 2.637920 3.925061 11 C 4.318054 3.856167 2.577346 1.490823 2.490080 12 H 3.410878 3.887056 3.438431 2.157558 1.092041 13 H 2.157958 3.398060 3.922385 3.433448 2.157880 14 H 4.970758 4.750030 3.588862 2.290204 2.763128 15 S 5.205266 4.060412 2.753333 3.130319 4.543016 16 O 5.367109 4.564853 3.137807 2.667864 3.922654 17 O 6.571043 5.371025 4.131985 4.509907 5.918677 18 H 4.728035 4.319695 3.124033 2.122025 2.910795 19 H 3.923706 2.698337 1.994069 3.045432 4.167909 6 7 8 9 10 6 C 0.000000 7 H 5.052530 0.000000 8 H 2.158413 4.935812 0.000000 9 H 3.407110 2.581232 2.488935 0.000000 10 C 4.421202 1.144269 4.784730 2.799446 0.000000 11 C 3.779585 4.213576 5.408935 4.744347 3.079141 12 H 2.153401 5.756755 4.302196 4.978534 4.792020 13 H 1.091703 6.122578 2.467442 4.297792 5.512565 14 H 4.147417 5.332747 6.037284 5.713378 4.194820 15 S 5.401266 2.396146 6.178139 4.372695 1.586131 16 O 5.104920 3.870364 6.442387 5.217507 2.803255 17 O 6.803345 3.204637 7.512108 5.541182 2.795752 18 H 4.153392 4.646536 5.787643 5.188225 3.587334 19 H 4.521049 1.542591 4.709006 2.750037 1.247194 11 12 13 14 15 11 C 0.000000 12 H 2.654628 0.000000 13 H 4.647356 2.493501 0.000000 14 H 1.125812 2.457392 4.823163 0.000000 15 S 2.759203 5.147121 6.467202 3.750881 0.000000 16 O 1.533126 4.181915 6.056738 2.229170 1.722489 17 O 3.919037 6.454700 7.867003 4.777476 1.474369 18 H 1.173303 2.950104 4.952060 1.517737 3.207209 19 H 3.619639 5.057171 5.572075 4.643966 2.284774 16 17 18 19 16 O 0.000000 17 O 2.570364 0.000000 18 H 1.989924 4.097620 0.000000 19 H 3.412587 3.493371 4.404162 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.080687 -0.987142 -0.075340 2 6 0 -1.799133 -1.511666 -0.076503 3 6 0 -0.650088 -0.663458 -0.019387 4 6 0 -0.856391 0.759685 0.010200 5 6 0 -2.180767 1.255108 0.031277 6 6 0 -3.272290 0.402975 -0.012643 7 1 0 0.922537 -2.412690 -0.071962 8 1 0 -3.952709 -1.642927 -0.112958 9 1 0 -1.652163 -2.592798 -0.107155 10 6 0 0.815354 -1.280411 0.053773 11 6 0 0.259919 1.747789 0.002724 12 1 0 -2.327846 2.336723 0.063374 13 1 0 -4.289569 0.799116 -0.007050 14 1 0 0.074054 2.847036 0.159448 15 16 0 2.077844 -0.323662 0.134785 16 8 0 1.739112 1.365184 0.129522 17 8 0 3.465564 -0.480835 -0.337753 18 1 0 0.363235 2.079930 -1.117834 19 1 0 0.564048 -1.647857 1.218815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4318294 0.6410899 0.5131460 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.7577388474 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.002092 -0.001261 -0.008469 Ang= -1.01 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) = 0.679147167433E-01 A.U. after 19 cycles NFock= 18 Conv=0.36D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005553668 0.002922314 0.001176403 2 6 0.025980457 0.016443200 0.001466894 3 6 0.014849130 0.009914298 -0.019697346 4 6 0.026286482 -0.019918109 0.018245903 5 6 0.010482246 0.007277301 -0.001382895 6 6 -0.002176243 -0.006051518 -0.001199200 7 1 -0.011932705 0.015591510 -0.023130245 8 1 0.001622804 0.000361757 -0.000332414 9 1 -0.000710680 0.001610950 -0.001090042 10 6 -0.122917528 -0.119148465 0.043465204 11 6 0.042182877 0.024333805 -0.071827050 12 1 -0.000907473 -0.001139614 0.000953040 13 1 0.001101084 0.001133887 0.000257217 14 1 0.014190236 -0.013393417 0.031310323 15 16 0.105557978 0.106909717 0.056073937 16 8 -0.080111954 -0.021560135 0.001915008 17 8 -0.031043605 -0.014277282 -0.018152295 18 1 -0.001104232 -0.011517022 0.004572661 19 1 0.014204795 0.020506822 -0.022625102 ------------------------------------------------------------------- Cartesian Forces: Max 0.122917528 RMS 0.037400494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098326304 RMS 0.016818000 Search for a local minimum. Step number 3 out of a maximum of 111 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 --- 0.01692 0.01806 0.01820 0.01839 0.02017 Eigenvalues --- 0.02022 0.02128 0.02159 0.02203 0.02292 Eigenvalues --- 0.03479 0.04181 0.04950 0.05811 0.07876 Eigenvalues --- 0.08603 0.11791 0.13076 0.15681 0.15885 Eigenvalues --- 0.15996 0.15998 0.15999 0.16001 0.21998 Eigenvalues --- 0.22103 0.22504 0.23146 0.23409 0.24470 Eigenvalues --- 0.24806 0.28092 0.33610 0.33645 0.33656 Eigenvalues --- 0.33675 0.33685 0.33930 0.37246 0.39493 Eigenvalues --- 0.39793 0.41298 0.41597 0.42279 0.42635 Eigenvalues --- 0.45541 0.48461 0.49764 0.50718 0.82853 Eigenvalues --- 0.86857 RFO step: Lambda=-8.50945768D-02 EMin= 1.69229714D-02 Quartic linear search produced a step of 0.32379. Iteration 1 RMS(Cart)= 0.06138926 RMS(Int)= 0.00716850 Iteration 2 RMS(Cart)= 0.00609891 RMS(Int)= 0.00423495 Iteration 3 RMS(Cart)= 0.00007442 RMS(Int)= 0.00423453 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00423453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61678 0.00223 0.00489 0.00510 0.01006 2.62684 R2 2.65442 -0.00414 -0.00460 -0.00447 -0.00908 2.64534 R3 2.06309 -0.00115 -0.00337 -0.00267 -0.00604 2.05705 R4 2.70107 -0.02709 0.00298 -0.06251 -0.05947 2.64160 R5 2.06265 -0.00175 -0.00360 -0.00420 -0.00780 2.05485 R6 2.71804 -0.03055 0.00767 -0.07917 -0.07414 2.64389 R7 3.00787 -0.05941 0.06914 -0.13184 -0.06345 2.94443 R8 2.67238 -0.00693 -0.00310 -0.01663 -0.01980 2.65258 R9 2.81725 -0.01067 0.02788 -0.03874 -0.01311 2.80413 R10 2.61813 0.00236 0.00496 0.00557 0.01045 2.62858 R11 2.06366 -0.00054 -0.00333 -0.00103 -0.00436 2.05930 R12 2.06302 -0.00110 -0.00337 -0.00252 -0.00589 2.05713 R13 2.16236 -0.01725 0.01793 -0.04832 -0.03039 2.13197 R14 2.99735 0.09833 0.08713 0.06999 0.15902 3.15638 R15 2.35686 -0.02906 0.03383 -0.09382 -0.05999 2.29686 R16 2.12748 -0.01504 0.01039 -0.04152 -0.03114 2.09634 R17 2.89719 -0.06454 0.04617 -0.14988 -0.10333 2.79386 R18 2.21722 -0.00747 0.05729 -0.02200 0.03529 2.25252 R19 3.25503 -0.00419 0.04114 -0.00580 0.03792 3.29295 R20 2.78615 -0.02581 -0.00230 -0.03119 -0.03349 2.75267 A1 2.09572 -0.00366 -0.00114 -0.00677 -0.00818 2.08754 A2 2.10792 0.00059 0.00048 -0.00238 -0.00177 2.10615 A3 2.07950 0.00306 0.00064 0.00914 0.00990 2.08940 A4 2.11668 -0.00180 0.00283 -0.01038 -0.00776 2.10893 A5 2.09420 0.00104 -0.00335 0.00603 0.00274 2.09694 A6 2.07221 0.00075 0.00049 0.00424 0.00481 2.07702 A7 2.06312 0.01211 -0.00331 0.03260 0.02954 2.09267 A8 2.10825 -0.01370 -0.00325 -0.03598 -0.03865 2.06960 A9 2.11137 0.00155 0.00643 0.00311 0.00848 2.11984 A10 2.07289 -0.00088 -0.00160 0.00147 0.00041 2.07330 A11 2.15112 0.01166 0.01549 0.01094 0.02465 2.17577 A12 2.05910 -0.01082 -0.01391 -0.01273 -0.02582 2.03328 A13 2.11985 -0.00145 0.00370 -0.00847 -0.00524 2.11460 A14 2.06412 0.00214 -0.00140 0.01074 0.00952 2.07364 A15 2.09903 -0.00071 -0.00236 -0.00244 -0.00461 2.09442 A16 2.09744 -0.00440 -0.00068 -0.00923 -0.01029 2.08715 A17 2.07881 0.00337 0.00040 0.01002 0.01060 2.08941 A18 2.10690 0.00103 0.00027 -0.00083 -0.00038 2.10652 A19 2.05413 -0.00577 -0.00387 -0.04584 -0.05329 2.00084 A20 2.09597 -0.00229 -0.00143 0.02049 0.01999 2.11596 A21 1.54241 0.01848 0.05346 0.10095 0.15577 1.69818 A22 2.12696 0.00664 0.00355 0.01345 0.01123 2.13819 A23 1.39995 0.00816 0.00567 0.06426 0.07676 1.47671 A24 1.86543 -0.01534 -0.03865 -0.07409 -0.11516 1.75026 A25 2.12097 0.00028 0.01034 0.00973 0.00627 2.12724 A26 2.16112 0.00626 -0.02589 -0.00845 -0.04270 2.11841 A27 1.83211 -0.00532 -0.03313 0.00922 -0.02195 1.81015 A28 1.97300 -0.01139 0.00745 -0.04813 -0.05264 1.92036 A29 1.44152 0.01530 0.01547 0.11007 0.12740 1.56892 A30 1.63552 0.00824 0.07098 0.06530 0.13730 1.77282 A31 2.02054 -0.02965 -0.03658 -0.07475 -0.11562 1.90491 A32 2.30299 -0.00880 -0.00444 -0.06762 -0.08213 2.22086 A33 1.86360 0.02522 0.02691 0.05407 0.05707 1.92067 A34 2.02047 0.01169 0.04032 0.04043 0.08973 2.11021 D1 -0.00383 0.00006 -0.00079 0.00228 0.00088 -0.00295 D2 3.12242 -0.00073 -0.00423 -0.00570 -0.01057 3.11185 D3 -3.13493 0.00031 0.00150 0.00410 0.00532 -3.12960 D4 -0.00867 -0.00047 -0.00194 -0.00388 -0.00613 -0.01480 D5 0.01418 0.00071 0.00314 0.00796 0.01103 0.02520 D6 -3.13569 0.00023 0.00128 0.00237 0.00384 -3.13186 D7 -3.13775 0.00045 0.00089 0.00610 0.00656 -3.13119 D8 -0.00443 -0.00004 -0.00097 0.00051 -0.00063 -0.00506 D9 -0.02337 -0.00178 -0.00521 -0.01909 -0.02420 -0.04757 D10 3.08659 -0.00296 -0.01211 -0.02839 -0.04166 3.04493 D11 3.13337 -0.00101 -0.00180 -0.01122 -0.01287 3.12051 D12 -0.03985 -0.00219 -0.00870 -0.02052 -0.03033 -0.07018 D13 0.04004 0.00243 0.00882 0.02505 0.03430 0.07434 D14 -3.08778 0.00531 0.01187 0.05335 0.06601 -3.02177 D15 -3.06987 0.00390 0.01579 0.03511 0.05315 -3.01672 D16 0.08550 0.00678 0.01884 0.06341 0.08486 0.17036 D17 0.12978 0.01479 0.02786 0.12240 0.14472 0.27451 D18 -3.12830 0.00182 0.00310 0.01044 0.01440 -3.11391 D19 -1.23252 -0.00534 -0.01102 -0.01192 -0.01830 -1.25082 D20 -3.04432 0.01375 0.02071 0.11334 0.12734 -2.91698 D21 -0.01922 0.00079 -0.00406 0.00138 -0.00298 -0.02220 D22 1.87656 -0.00637 -0.01817 -0.02097 -0.03568 1.84089 D23 -0.03102 -0.00134 -0.00681 -0.01456 -0.02164 -0.05265 D24 3.13152 -0.00041 -0.00227 -0.00522 -0.00764 3.12387 D25 3.09753 -0.00390 -0.00962 -0.04118 -0.05039 3.04714 D26 -0.02312 -0.00296 -0.00508 -0.03184 -0.03640 -0.05952 D27 -3.00232 0.01408 0.03001 0.13098 0.16086 -2.84146 D28 -0.13099 -0.01054 -0.02779 -0.09717 -0.12039 -0.25138 D29 1.70259 -0.00114 0.02760 -0.00989 0.01826 1.72085 D30 0.15295 0.01687 0.03301 0.15898 0.19172 0.34467 D31 3.02428 -0.00776 -0.02479 -0.06918 -0.08953 2.93475 D32 -1.42533 0.00164 0.03060 0.01810 0.04912 -1.37621 D33 0.00367 -0.00014 0.00076 -0.00187 -0.00078 0.00289 D34 -3.12951 0.00034 0.00265 0.00376 0.00643 -3.12308 D35 3.12391 -0.00106 -0.00386 -0.01124 -0.01477 3.10914 D36 -0.00927 -0.00057 -0.00198 -0.00561 -0.00756 -0.01683 D37 -0.00453 -0.00511 -0.00114 -0.03172 -0.03268 -0.03721 D38 -2.62024 0.02291 0.03698 0.18009 0.20881 -2.41143 D39 3.01559 -0.01950 -0.02715 -0.15247 -0.17769 2.83790 D40 0.39987 0.00851 0.01097 0.05934 0.06381 0.46368 D41 -1.71736 -0.01711 -0.04265 -0.11623 -0.15473 -1.87209 D42 1.95011 0.01090 -0.00453 0.09558 0.08677 2.03688 D43 0.09836 0.00468 0.02082 0.05939 0.07452 0.17288 D44 2.99004 -0.01672 -0.03232 -0.14406 -0.16890 2.82114 D45 -1.83541 0.00317 0.01420 0.00223 0.01684 -1.81856 D46 -0.03226 0.00234 -0.00697 0.00205 -0.00487 -0.03713 D47 2.70879 -0.02466 -0.03867 -0.18512 -0.23328 2.47551 Item Value Threshold Converged? Maximum Force 0.098326 0.000450 NO RMS Force 0.016818 0.000300 NO Maximum Displacement 0.226247 0.001800 NO RMS Displacement 0.061961 0.001200 NO Predicted change in Energy=-5.655654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.776220 -1.131206 -0.045588 2 6 0 -3.386158 -1.131066 -0.043921 3 6 0 -2.669875 0.068636 -0.002634 4 6 0 -3.352772 1.289617 -0.020011 5 6 0 -4.756053 1.279887 0.012312 6 6 0 -5.467993 0.084990 -0.001834 7 1 0 -0.667547 -1.002979 -0.095569 8 1 0 -5.331417 -2.067285 -0.066567 9 1 0 -2.839973 -2.071300 -0.049755 10 6 0 -1.118592 0.006389 0.129255 11 6 0 -2.702181 2.619032 -0.126312 12 1 0 -5.287881 2.231026 0.015702 13 1 0 -6.556552 0.086603 0.006135 14 1 0 -3.234707 3.554956 0.140312 15 16 0 -0.200828 1.398707 0.224150 16 8 0 -1.248927 2.784286 0.089426 17 8 0 1.067547 1.665573 -0.440553 18 1 0 -2.805025 2.892384 -1.281958 19 1 0 -1.076677 -0.360445 1.287265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390063 0.000000 3 C 2.424491 1.397874 0.000000 4 C 2.808423 2.421032 1.399088 0.000000 5 C 2.411872 2.773530 2.412363 1.403687 0.000000 6 C 1.399856 2.411348 2.798166 2.434259 1.390984 7 H 4.110977 2.722117 2.272952 3.531591 4.683908 8 H 1.088544 2.158946 3.413217 3.896921 3.397179 9 H 2.152405 1.087379 2.147203 3.399943 3.860786 10 C 3.834441 2.542765 1.558123 2.580798 3.855723 11 C 4.286308 3.812854 2.553598 1.483884 2.455792 12 H 3.401493 3.863130 3.395619 2.152249 1.089733 13 H 2.157618 3.396560 3.886728 3.422299 2.160037 14 H 4.936693 4.692088 3.534671 2.274072 2.739857 15 S 5.235210 4.076511 2.813665 3.163268 4.561695 16 O 5.271726 4.462681 3.066321 2.583055 3.816948 17 O 6.490577 5.273898 4.087824 4.456167 5.853902 18 H 4.647956 4.249542 3.102981 2.112203 2.842850 19 H 4.007142 2.774819 2.094332 3.100368 4.225400 6 7 8 9 10 6 C 0.000000 7 H 4.923083 0.000000 8 H 2.157575 4.783855 0.000000 9 H 3.399761 2.421331 2.491504 0.000000 10 C 4.352087 1.128189 4.699614 2.704069 0.000000 11 C 3.753209 4.154473 5.373827 4.692980 3.065775 12 H 2.153652 5.640803 4.299319 4.950409 4.727037 13 H 1.088589 5.989817 2.479006 4.297979 5.439945 14 H 4.128975 5.236480 6.004048 5.643288 4.131634 15 S 5.433226 2.467416 6.198431 4.368187 1.670282 16 O 5.009495 3.836092 6.342618 5.111508 2.781239 17 O 6.738249 3.201677 7.417603 5.420854 2.802994 18 H 4.075730 4.598932 5.697205 5.114460 3.628298 19 H 4.598244 1.578755 4.780060 2.797116 1.215447 11 12 13 14 15 11 C 0.000000 12 H 2.618503 0.000000 13 H 4.613774 2.491620 0.000000 14 H 1.109336 2.446189 4.804387 0.000000 15 S 2.805135 5.158906 6.493409 3.723018 0.000000 16 O 1.478445 4.077337 5.954436 2.130691 1.742553 17 O 3.901114 6.396826 7.798690 4.734614 1.456649 18 H 1.191980 2.878523 4.858554 1.626801 3.358760 19 H 3.676649 5.105569 5.645367 4.615513 2.234265 16 17 18 19 16 O 0.000000 17 O 2.626491 0.000000 18 H 2.076974 4.148475 0.000000 19 H 3.369543 3.418743 4.490990 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.050838 -1.000948 -0.085983 2 6 0 -1.754585 -1.502784 -0.098679 3 6 0 -0.653388 -0.644728 -0.026851 4 6 0 -0.849111 0.740312 0.001479 5 6 0 -2.161217 1.236853 0.047979 6 6 0 -3.256675 0.380805 0.003384 7 1 0 0.826829 -2.363307 -0.174342 8 1 0 -3.906636 -1.672160 -0.130835 9 1 0 -1.584892 -2.576048 -0.139910 10 6 0 0.770433 -1.267246 0.086962 11 6 0 0.237947 1.747880 -0.069416 12 1 0 -2.313578 2.315178 0.086965 13 1 0 -4.271167 0.775089 0.022651 14 1 0 0.078967 2.803526 0.232183 15 16 0 2.128984 -0.304213 0.216381 16 8 0 1.652384 1.369988 0.136413 17 8 0 3.409309 -0.491385 -0.452617 18 1 0 0.242860 2.078179 -1.214708 19 1 0 0.674933 -1.662745 1.232288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254008 0.6488295 0.5209358 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 336.2086124700 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000509 -0.001104 -0.003067 Ang= 0.38 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) = -0.100377946899E-02 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003924322 -0.000269360 0.000956042 2 6 0.004991467 -0.006210147 0.002227579 3 6 0.045458731 0.005118122 -0.010040914 4 6 0.006362445 0.005018000 0.014541055 5 6 -0.004579266 0.003231275 -0.002594498 6 6 -0.001670928 -0.001798837 -0.001089804 7 1 -0.004768032 0.015019646 -0.020103594 8 1 0.000598467 -0.000644580 -0.000495182 9 1 -0.000668723 -0.002061872 -0.001144179 10 6 -0.070965548 -0.069541599 0.039477935 11 6 0.034334552 0.020242279 -0.062982966 12 1 -0.001798352 -0.000041031 0.001194892 13 1 -0.000105532 0.000865633 0.000516909 14 1 0.008708882 -0.009873838 0.022761350 15 16 0.046243879 0.066330799 0.036428481 16 8 -0.046631297 -0.018899831 -0.002440584 17 8 -0.019512123 -0.010006174 -0.015592867 18 1 0.006924526 -0.009563621 0.018564837 19 1 0.001001175 0.013085135 -0.020184492 ------------------------------------------------------------------- Cartesian Forces: Max 0.070965548 RMS 0.024110185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049841049 RMS 0.010666461 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.89D-02 DEPred=-5.66D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-01 DXNew= 8.4853D-01 2.1914D+00 Trust test= 1.22D+00 RLast= 7.30D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01705 0.01808 0.01828 0.01847 0.02014 Eigenvalues --- 0.02020 0.02128 0.02157 0.02202 0.02290 Eigenvalues --- 0.03124 0.04159 0.04870 0.06022 0.07687 Eigenvalues --- 0.08463 0.11678 0.12899 0.14851 0.15576 Eigenvalues --- 0.15990 0.15996 0.15999 0.16019 0.19492 Eigenvalues --- 0.22000 0.22445 0.23022 0.23354 0.24361 Eigenvalues --- 0.24726 0.28013 0.33645 0.33653 0.33665 Eigenvalues --- 0.33671 0.33685 0.33889 0.39124 0.39553 Eigenvalues --- 0.40398 0.40847 0.41523 0.42481 0.44242 Eigenvalues --- 0.45434 0.47876 0.48494 0.50803 0.73660 Eigenvalues --- 0.85136 RFO step: Lambda=-3.20338134D-02 EMin= 1.70517543D-02 Quartic linear search produced a step of 1.04712. Iteration 1 RMS(Cart)= 0.06306715 RMS(Int)= 0.03001875 Iteration 2 RMS(Cart)= 0.03583632 RMS(Int)= 0.01354815 Iteration 3 RMS(Cart)= 0.00208421 RMS(Int)= 0.01337417 Iteration 4 RMS(Cart)= 0.00006739 RMS(Int)= 0.01337409 Iteration 5 RMS(Cart)= 0.00000373 RMS(Int)= 0.01337409 Iteration 6 RMS(Cart)= 0.00000021 RMS(Int)= 0.01337409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62684 0.00429 0.01053 0.01130 0.02173 2.64857 R2 2.64534 0.00261 -0.00950 0.01426 0.00434 2.64968 R3 2.05705 0.00026 -0.00632 0.00364 -0.00268 2.05437 R4 2.64160 0.00572 -0.06227 0.07905 0.01710 2.65870 R5 2.05485 0.00145 -0.00817 0.01114 0.00298 2.05782 R6 2.64389 0.00209 -0.07764 0.07351 -0.01002 2.63387 R7 2.94443 -0.04513 -0.06644 -0.06665 -0.13448 2.80995 R8 2.65258 0.00713 -0.02073 0.04349 0.02287 2.67546 R9 2.80413 0.00000 -0.01373 0.02491 0.00454 2.80867 R10 2.62858 0.00331 0.01094 0.00627 0.01691 2.64549 R11 2.05930 0.00085 -0.00457 0.00516 0.00059 2.05989 R12 2.05713 0.00011 -0.00616 0.00275 -0.00341 2.05372 R13 2.13197 -0.01134 -0.03182 -0.01364 -0.04546 2.08651 R14 3.15638 0.04984 0.16652 0.01116 0.18267 3.33904 R15 2.29686 -0.02315 -0.06282 -0.05142 -0.11424 2.18262 R16 2.09634 -0.00704 -0.03260 0.00195 -0.03065 2.06569 R17 2.79386 -0.04685 -0.10820 -0.06952 -0.17677 2.61708 R18 2.25252 -0.02079 0.03696 -0.06634 -0.02938 2.22313 R19 3.29295 -0.01310 0.03970 -0.04110 0.00466 3.29761 R20 2.75267 -0.01171 -0.03506 -0.00071 -0.03578 2.71689 A1 2.08754 0.00076 -0.00857 0.01190 0.00262 2.09016 A2 2.10615 -0.00126 -0.00185 -0.00828 -0.00977 2.09638 A3 2.08940 0.00050 0.01037 -0.00356 0.00714 2.09654 A4 2.10893 -0.00249 -0.00812 -0.00663 -0.01474 2.09419 A5 2.09694 -0.00045 0.00287 -0.01452 -0.01171 2.08523 A6 2.07702 0.00294 0.00504 0.02130 0.02632 2.10334 A7 2.09267 0.00259 0.03094 -0.01676 0.01446 2.10712 A8 2.06960 -0.00211 -0.04047 0.01817 -0.02190 2.04769 A9 2.11984 -0.00049 0.00887 -0.00114 0.00663 2.12647 A10 2.07330 -0.00135 0.00043 -0.00310 -0.00209 2.07121 A11 2.17577 -0.00014 0.02581 -0.02889 -0.00481 2.17096 A12 2.03328 0.00139 -0.02703 0.03107 0.00362 2.03690 A13 2.11460 -0.00097 -0.00549 -0.00215 -0.00795 2.10665 A14 2.07364 0.00217 0.00997 0.01060 0.02063 2.09426 A15 2.09442 -0.00120 -0.00483 -0.00818 -0.01285 2.08157 A16 2.08715 0.00140 -0.01078 0.01660 0.00501 2.09216 A17 2.08941 0.00020 0.01110 -0.00535 0.00615 2.09556 A18 2.10652 -0.00161 -0.00040 -0.01125 -0.01125 2.09527 A19 2.00084 -0.00058 -0.05580 0.01484 -0.05324 1.94760 A20 2.11596 -0.00247 0.02094 -0.00477 0.01630 2.13226 A21 1.69818 0.00731 0.16311 0.00000 0.15867 1.85685 A22 2.13819 0.00026 0.01176 -0.03818 -0.04975 2.08845 A23 1.47671 0.00848 0.08037 0.05967 0.14790 1.62461 A24 1.75026 -0.00397 -0.12059 0.04963 -0.07222 1.67804 A25 2.12724 -0.00438 0.00657 -0.04051 -0.06871 2.05853 A26 2.11841 0.00553 -0.04472 0.01283 -0.05038 2.06803 A27 1.81015 0.00069 -0.02299 0.04837 0.02865 1.83880 A28 1.92036 -0.00752 -0.05512 -0.01241 -0.09916 1.82119 A29 1.56892 0.01205 0.13340 0.06409 0.20190 1.77082 A30 1.77282 -0.00085 0.14377 -0.03890 0.10478 1.87760 A31 1.90491 -0.00988 -0.12107 0.01555 -0.11612 1.78879 A32 2.22086 -0.01826 -0.08600 -0.11650 -0.22970 1.99116 A33 1.92067 0.01044 0.05976 0.00006 -0.03455 1.88612 A34 2.11021 0.00653 0.09396 0.00124 0.11592 2.22612 D1 -0.00295 0.00013 0.00092 0.00155 0.00096 -0.00199 D2 3.11185 -0.00009 -0.01106 0.00858 -0.00341 3.10844 D3 -3.12960 0.00009 0.00557 -0.00299 0.00162 -3.12798 D4 -0.01480 -0.00012 -0.00642 0.00404 -0.00275 -0.01755 D5 0.02520 0.00054 0.01155 0.00484 0.01579 0.04099 D6 -3.13186 0.00026 0.00402 0.00536 0.00982 -3.12203 D7 -3.13119 0.00055 0.00687 0.00930 0.01498 -3.11621 D8 -0.00506 0.00028 -0.00066 0.00982 0.00901 0.00395 D9 -0.04757 -0.00111 -0.02534 -0.00433 -0.02804 -0.07561 D10 3.04493 -0.00160 -0.04363 0.00175 -0.04388 3.00104 D11 3.12051 -0.00084 -0.01347 -0.01075 -0.02304 3.09747 D12 -0.07018 -0.00133 -0.03176 -0.00466 -0.03889 -0.10906 D13 0.07434 0.00127 0.03592 0.00155 0.03677 0.11111 D14 -3.02177 0.00394 0.06912 0.02593 0.09195 -2.92982 D15 -3.01672 0.00182 0.05565 -0.00526 0.05415 -2.96257 D16 0.17036 0.00449 0.08886 0.01913 0.10933 0.27969 D17 0.27451 0.01170 0.15154 0.10984 0.24944 0.52395 D18 -3.11391 -0.00025 0.01507 -0.01634 -0.00371 -3.11762 D19 -1.25082 -0.00093 -0.01916 0.04228 0.02635 -1.22446 D20 -2.91698 0.01129 0.13334 0.11558 0.23363 -2.68335 D21 -0.02220 -0.00066 -0.00312 -0.01060 -0.01953 -0.04173 D22 1.84089 -0.00133 -0.03736 0.04802 0.01054 1.85142 D23 -0.05265 -0.00050 -0.02266 0.00369 -0.01891 -0.07157 D24 3.12387 -0.00023 -0.00800 -0.00505 -0.01343 3.11045 D25 3.04714 -0.00298 -0.05277 -0.02020 -0.07008 2.97706 D26 -0.05952 -0.00272 -0.03811 -0.02895 -0.06460 -0.12412 D27 -2.84146 0.00975 0.16844 0.06153 0.22567 -2.61579 D28 -0.25138 -0.00631 -0.12607 -0.02931 -0.14127 -0.39265 D29 1.72085 -0.00398 0.01912 -0.03544 -0.01288 1.70797 D30 0.34467 0.01243 0.20076 0.08618 0.27999 0.62467 D31 2.93475 -0.00363 -0.09375 -0.00466 -0.08695 2.84780 D32 -1.37621 -0.00130 0.05144 -0.01080 0.04145 -1.33476 D33 0.00289 -0.00034 -0.00082 -0.00712 -0.00695 -0.00406 D34 -3.12308 -0.00007 0.00673 -0.00770 -0.00114 -3.12422 D35 3.10914 -0.00054 -0.01547 0.00210 -0.01173 3.09741 D36 -0.01683 -0.00028 -0.00792 0.00152 -0.00592 -0.02276 D37 -0.03721 -0.00295 -0.03422 0.00391 -0.02349 -0.06070 D38 -2.41143 0.01616 0.21865 0.13126 0.31658 -2.09485 D39 2.83790 -0.01601 -0.18606 -0.12430 -0.29566 2.54224 D40 0.46368 0.00310 0.06682 0.00306 0.04441 0.50809 D41 -1.87209 -0.00832 -0.16202 -0.02803 -0.17418 -2.04627 D42 2.03688 0.01079 0.09086 0.09932 0.16589 2.20276 D43 0.17288 0.00193 0.07803 0.02675 0.09620 0.26909 D44 2.82114 -0.01211 -0.17686 -0.06376 -0.22091 2.60023 D45 -1.81856 -0.00105 0.01764 -0.01163 0.00707 -1.81149 D46 -0.03713 0.00207 -0.00510 -0.01187 -0.02265 -0.05978 D47 2.47551 -0.02522 -0.24427 -0.17238 -0.42707 2.04844 Item Value Threshold Converged? Maximum Force 0.049841 0.000450 NO RMS Force 0.010666 0.000300 NO Maximum Displacement 0.410744 0.001800 NO RMS Displacement 0.088691 0.001200 NO Predicted change in Energy=-5.362755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.753647 -1.129699 -0.060951 2 6 0 -3.352355 -1.131006 -0.033556 3 6 0 -2.649230 0.085650 0.035679 4 6 0 -3.326035 1.303117 -0.012694 5 6 0 -4.741691 1.294488 0.004817 6 6 0 -5.449439 0.086830 -0.016701 7 1 0 -0.751076 -0.906894 -0.188439 8 1 0 -5.299260 -2.069108 -0.101647 9 1 0 -2.817261 -2.079416 -0.036735 10 6 0 -1.179066 0.013314 0.246473 11 6 0 -2.668440 2.622021 -0.205313 12 1 0 -5.292467 2.235120 -0.002787 13 1 0 -6.536201 0.092918 -0.019286 14 1 0 -3.137756 3.499395 0.247299 15 16 0 -0.176677 1.461453 0.388629 16 8 0 -1.327424 2.745042 0.117938 17 8 0 0.850191 1.564810 -0.612312 18 1 0 -2.781075 2.861846 -1.351518 19 1 0 -1.022919 -0.352074 1.330962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401560 0.000000 3 C 2.432074 1.406922 0.000000 4 C 2.821169 2.434354 1.393783 0.000000 5 C 2.425108 2.795486 2.416740 1.415790 0.000000 6 C 1.402151 2.425112 2.800699 2.447083 1.399932 7 H 4.010795 2.615506 2.153686 3.397860 4.561627 8 H 1.087124 2.162200 3.418260 3.908123 3.411157 9 H 2.156882 1.088953 2.172784 3.420666 3.884377 10 C 3.765451 2.472058 1.486959 2.517982 3.793692 11 C 4.294686 3.818698 2.547867 1.486285 2.470803 12 H 3.408184 3.885329 3.407111 2.176139 1.090047 13 H 2.161949 3.411021 3.887366 3.430712 2.159772 14 H 4.912701 4.643871 3.455010 2.219613 2.737338 15 S 5.278716 4.121167 2.851478 3.178771 4.584161 16 O 5.175386 4.375734 2.970910 2.467926 3.711350 17 O 6.242386 5.026309 3.854057 4.227161 5.632323 18 H 4.635626 4.243377 3.106278 2.125810 2.853115 19 H 4.057149 2.809790 2.124676 3.138377 4.277743 6 7 8 9 10 6 C 0.000000 7 H 4.805372 0.000000 8 H 2.162831 4.695131 0.000000 9 H 3.409015 2.380535 2.482869 0.000000 10 C 4.279106 1.104132 4.629651 2.672716 0.000000 11 C 3.767854 4.016194 5.379466 4.706812 3.037713 12 H 2.154062 5.525482 4.305369 4.974236 4.681733 13 H 1.086782 5.873322 2.492220 4.306954 5.364313 14 H 4.130275 5.030059 5.983484 5.595224 3.998654 15 S 5.464055 2.504398 6.240680 4.437497 1.766946 16 O 4.906652 3.709809 6.244977 5.051627 2.738772 17 O 6.498040 2.975407 7.161138 5.202104 2.694910 18 H 4.074631 4.435882 5.676067 5.113319 3.637876 19 H 4.647893 1.640215 4.825730 2.841474 1.154992 11 12 13 14 15 11 C 0.000000 12 H 2.660118 0.000000 13 H 4.624991 2.477130 0.000000 14 H 1.093115 2.510719 4.819188 0.000000 15 S 2.812218 5.188745 6.517885 3.597384 0.000000 16 O 1.384901 3.999520 5.846704 1.965474 1.745019 17 O 3.696500 6.209113 7.554928 4.515006 1.437716 18 H 1.176430 2.918724 4.852089 1.757813 3.431049 19 H 3.730030 5.167349 5.693634 4.525558 2.212012 16 17 18 19 16 O 0.000000 17 O 2.582290 0.000000 18 H 2.070277 3.926171 0.000000 19 H 3.340101 3.310484 4.540494 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.026394 -0.990475 -0.103770 2 6 0 -1.723970 -1.508193 -0.109370 3 6 0 -0.621588 -0.639727 -0.009623 4 6 0 -0.802637 0.742169 0.005081 5 6 0 -2.121734 1.253935 0.055493 6 6 0 -3.224738 0.393397 0.003872 7 1 0 0.775670 -2.249648 -0.316521 8 1 0 -3.879995 -1.660610 -0.167974 9 1 0 -1.575934 -2.585760 -0.161829 10 6 0 0.720087 -1.256934 0.163621 11 6 0 0.293100 1.734042 -0.151730 12 1 0 -2.287296 2.330526 0.097248 13 1 0 -4.232812 0.798790 0.027053 14 1 0 0.183453 2.701375 0.345406 15 16 0 2.186506 -0.286751 0.338145 16 8 0 1.587534 1.340765 0.144451 17 8 0 3.171610 -0.523662 -0.681890 18 1 0 0.268046 2.049392 -1.284830 19 1 0 0.738867 -1.702160 1.229185 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3707491 0.6689026 0.5392762 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 338.5729771069 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001142 -0.003085 0.002622 Ang= 0.48 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) = -0.513217794687E-01 A.U. after 19 cycles NFock= 18 Conv=0.30D-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 0.006862475 0.002768368 0.000823079 2 6 -0.011484351 -0.000403775 0.003062032 3 6 0.012417811 -0.000663103 -0.003145902 4 6 -0.020460503 0.000561943 0.004391584 5 6 0.001496404 -0.006358206 -0.003490275 6 6 0.005569306 0.003648266 -0.000616092 7 1 0.005158745 0.007188538 -0.015673902 8 1 -0.000039800 -0.000336773 -0.000509718 9 1 -0.000224329 0.000990715 -0.000768046 10 6 -0.004993371 -0.026632666 0.032683632 11 6 -0.007224157 0.002880668 -0.043017735 12 1 0.000930341 -0.000390514 0.000930967 13 1 -0.000488959 0.000084339 0.000543472 14 1 -0.004906348 0.001634027 0.011259184 15 16 -0.015260296 0.029631072 0.000059501 16 8 0.027210234 -0.006331338 0.011885672 17 8 0.006411214 -0.002713238 -0.013158659 18 1 0.006716604 -0.005427951 0.019211739 19 1 -0.007691021 -0.000130370 -0.004470534 ------------------------------------------------------------------- Cartesian Forces: Max 0.043017735 RMS 0.011751535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020467740 RMS 0.005212568 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.03D-02 DEPred=-5.36D-02 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.4270D+00 3.1743D+00 Trust test= 9.38D-01 RLast= 1.06D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01720 0.01813 0.01846 0.01869 0.02014 Eigenvalues --- 0.02018 0.02122 0.02154 0.02201 0.02289 Eigenvalues --- 0.03533 0.04189 0.05663 0.07301 0.08157 Eigenvalues --- 0.08498 0.12244 0.12806 0.13773 0.14572 Eigenvalues --- 0.15990 0.15994 0.15998 0.16013 0.16963 Eigenvalues --- 0.21998 0.22355 0.22935 0.23458 0.24178 Eigenvalues --- 0.24636 0.27690 0.33632 0.33654 0.33666 Eigenvalues --- 0.33683 0.33687 0.34028 0.39520 0.39588 Eigenvalues --- 0.40120 0.40960 0.41813 0.42257 0.44272 Eigenvalues --- 0.45637 0.48275 0.48916 0.50765 0.71328 Eigenvalues --- 0.85616 RFO step: Lambda=-1.30094555D-02 EMin= 1.71985553D-02 Quartic linear search produced a step of 0.16054. Iteration 1 RMS(Cart)= 0.05036987 RMS(Int)= 0.00405556 Iteration 2 RMS(Cart)= 0.00326164 RMS(Int)= 0.00239876 Iteration 3 RMS(Cart)= 0.00000813 RMS(Int)= 0.00239874 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00239874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64857 -0.00781 0.00349 -0.01780 -0.01435 2.63421 R2 2.64968 -0.00231 0.00070 -0.00891 -0.00839 2.64129 R3 2.05437 0.00033 -0.00043 0.00058 0.00015 2.05451 R4 2.65870 0.00103 0.00274 -0.00454 -0.00166 2.65703 R5 2.05782 -0.00097 0.00048 -0.00426 -0.00378 2.05404 R6 2.63387 0.00629 -0.00161 0.00966 0.00793 2.64180 R7 2.80995 -0.00118 -0.02159 -0.00033 -0.02137 2.78858 R8 2.67546 -0.00654 0.00367 -0.02036 -0.01666 2.65880 R9 2.80867 0.00750 0.00073 0.01569 0.01565 2.82432 R10 2.64549 -0.00709 0.00271 -0.01644 -0.01387 2.63162 R11 2.05989 -0.00081 0.00010 -0.00315 -0.00305 2.05684 R12 2.05372 0.00049 -0.00055 0.00116 0.00061 2.05433 R13 2.08651 0.00218 -0.00730 0.00690 -0.00040 2.08610 R14 3.33904 0.01545 0.02933 0.01695 0.04715 3.38619 R15 2.18262 -0.00520 -0.01834 -0.01799 -0.03633 2.14629 R16 2.06569 0.00808 -0.00492 0.02454 0.01962 2.08530 R17 2.61708 0.01443 -0.02838 0.03578 0.00672 2.62381 R18 2.22313 -0.02047 -0.00472 -0.04690 -0.05161 2.17152 R19 3.29761 -0.01842 0.00075 -0.03949 -0.03865 3.25895 R20 2.71689 0.01355 -0.00574 0.01645 0.01070 2.72759 A1 2.09016 0.00130 0.00042 0.00191 0.00230 2.09247 A2 2.09638 -0.00080 -0.00157 -0.00171 -0.00327 2.09311 A3 2.09654 -0.00050 0.00115 -0.00010 0.00104 2.09759 A4 2.09419 0.00096 -0.00237 0.00752 0.00541 2.09960 A5 2.08523 -0.00020 -0.00188 0.00000 -0.00206 2.08317 A6 2.10334 -0.00074 0.00423 -0.00709 -0.00304 2.10030 A7 2.10712 -0.00486 0.00232 -0.01681 -0.01490 2.09222 A8 2.04769 0.00275 -0.00352 0.00254 -0.00224 2.04545 A9 2.12647 0.00213 0.00106 0.01478 0.01748 2.14395 A10 2.07121 0.00129 -0.00034 0.00737 0.00718 2.07839 A11 2.17096 -0.00350 -0.00077 -0.00789 -0.00847 2.16250 A12 2.03690 0.00215 0.00058 0.00029 0.00027 2.03717 A13 2.10665 0.00038 -0.00128 0.00207 0.00084 2.10749 A14 2.09426 -0.00079 0.00331 -0.00558 -0.00235 2.09191 A15 2.08157 0.00043 -0.00206 0.00411 0.00196 2.08354 A16 2.09216 0.00093 0.00080 -0.00150 -0.00083 2.09133 A17 2.09556 -0.00036 0.00099 0.00126 0.00231 2.09787 A18 2.09527 -0.00057 -0.00181 0.00035 -0.00140 2.09386 A19 1.94760 0.00604 -0.00855 0.01934 -0.00054 1.94706 A20 2.13226 -0.00525 0.00262 -0.02208 -0.02323 2.10903 A21 1.85685 -0.00280 0.02547 0.00079 0.02566 1.88250 A22 2.08845 -0.00619 -0.00799 -0.07089 -0.08639 2.00206 A23 1.62461 0.00457 0.02374 0.05971 0.08648 1.71109 A24 1.67804 0.00856 -0.01159 0.07978 0.06910 1.74714 A25 2.05853 -0.00779 -0.01103 -0.05754 -0.07293 1.98560 A26 2.06803 0.00393 -0.00809 0.00783 -0.00395 2.06409 A27 1.83880 0.00253 0.00460 0.02717 0.03280 1.87160 A28 1.82119 0.00105 -0.01592 0.00238 -0.01957 1.80163 A29 1.77082 0.00516 0.03241 0.04904 0.08322 1.85403 A30 1.87760 -0.00466 0.01682 -0.01998 -0.00318 1.87443 A31 1.78879 0.00825 -0.01864 0.03235 0.01335 1.80214 A32 1.99116 -0.00771 -0.03688 -0.03340 -0.07490 1.91626 A33 1.88612 -0.00113 -0.00555 -0.00501 -0.02113 1.86499 A34 2.22612 -0.00557 0.01861 -0.02440 -0.00427 2.22185 D1 -0.00199 0.00025 0.00015 -0.00075 -0.00061 -0.00260 D2 3.10844 0.00059 -0.00055 0.01479 0.01415 3.12260 D3 -3.12798 -0.00006 0.00026 -0.00828 -0.00799 -3.13597 D4 -0.01755 0.00028 -0.00044 0.00725 0.00678 -0.01077 D5 0.04099 0.00027 0.00253 0.00161 0.00420 0.04519 D6 -3.12203 0.00021 0.00158 0.00737 0.00896 -3.11307 D7 -3.11621 0.00058 0.00240 0.00913 0.01155 -3.10465 D8 0.00395 0.00053 0.00145 0.01489 0.01632 0.02027 D9 -0.07561 -0.00010 -0.00450 0.00464 0.00002 -0.07559 D10 3.00104 0.00027 -0.00705 0.01388 0.00664 3.00769 D11 3.09747 -0.00045 -0.00370 -0.01118 -0.01491 3.08256 D12 -0.10906 -0.00009 -0.00624 -0.00195 -0.00829 -0.11735 D13 0.11111 -0.00004 0.00590 -0.00767 -0.00159 0.10952 D14 -2.92982 0.00066 0.01476 -0.00498 0.01008 -2.91974 D15 -2.96257 -0.00043 0.00869 -0.01680 -0.00777 -2.97034 D16 0.27969 0.00027 0.01755 -0.01410 0.00390 0.28359 D17 0.52395 0.00843 0.04005 0.12372 0.16426 0.68821 D18 -3.11762 -0.00391 -0.00060 -0.04380 -0.04425 3.12132 D19 -1.22446 0.00228 0.00423 0.04829 0.05259 -1.17187 D20 -2.68335 0.00852 0.03751 0.13180 0.16978 -2.51357 D21 -0.04173 -0.00382 -0.00314 -0.03572 -0.03873 -0.08046 D22 1.85142 0.00237 0.00169 0.05638 0.05812 1.90954 D23 -0.07157 0.00014 -0.00304 0.00719 0.00408 -0.06748 D24 3.11045 -0.00029 -0.00216 -0.01021 -0.01233 3.09812 D25 2.97706 -0.00083 -0.01125 0.00419 -0.00731 2.96975 D26 -0.12412 -0.00126 -0.01037 -0.01321 -0.02372 -0.14783 D27 -2.61579 0.00245 0.03623 0.05296 0.08682 -2.52897 D28 -0.39265 -0.00011 -0.02268 0.00254 -0.01800 -0.41065 D29 1.70797 -0.00169 -0.00207 0.00293 0.00159 1.70956 D30 0.62467 0.00318 0.04495 0.05522 0.09786 0.72253 D31 2.84780 0.00062 -0.01396 0.00480 -0.00696 2.84084 D32 -1.33476 -0.00096 0.00665 0.00519 0.01263 -1.32213 D33 -0.00406 -0.00036 -0.00112 -0.00481 -0.00595 -0.01000 D34 -3.12422 -0.00031 -0.00018 -0.01059 -0.01075 -3.13497 D35 3.09741 0.00003 -0.00188 0.01224 0.01029 3.10770 D36 -0.02276 0.00008 -0.00095 0.00647 0.00549 -0.01727 D37 -0.06070 0.00428 -0.00377 0.07273 0.06908 0.00838 D38 -2.09485 0.00422 0.05082 0.07469 0.11941 -1.97545 D39 2.54224 -0.00569 -0.04747 -0.08183 -0.12131 2.42093 D40 0.50809 -0.00575 0.00713 -0.07987 -0.07099 0.43710 D41 -2.04627 0.00355 -0.02796 0.02185 -0.00452 -2.05080 D42 2.20276 0.00349 0.02663 0.02380 0.04580 2.24856 D43 0.26909 0.00224 0.01544 0.05959 0.07396 0.34305 D44 2.60023 -0.00444 -0.03547 -0.01364 -0.04740 2.55283 D45 -1.81149 0.00001 0.00113 0.03451 0.03577 -1.77573 D46 -0.05978 -0.00331 -0.00364 -0.08725 -0.09147 -0.15125 D47 2.04844 -0.00842 -0.06856 -0.11120 -0.17897 1.86947 Item Value Threshold Converged? Maximum Force 0.020468 0.000450 NO RMS Force 0.005213 0.000300 NO Maximum Displacement 0.239217 0.001800 NO RMS Displacement 0.050810 0.001200 NO Predicted change in Energy=-9.208475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.742910 -1.121230 -0.057088 2 6 0 -3.350270 -1.124962 0.003558 3 6 0 -2.640100 0.086463 0.074715 4 6 0 -3.326289 1.301732 -0.006613 5 6 0 -4.733117 1.292873 -0.024983 6 6 0 -5.437411 0.091657 -0.044020 7 1 0 -0.731685 -0.834085 -0.247582 8 1 0 -5.286173 -2.061664 -0.106667 9 1 0 -2.819744 -2.073622 0.010808 10 6 0 -1.185873 0.002848 0.310893 11 6 0 -2.659779 2.623061 -0.215382 12 1 0 -5.280678 2.233284 -0.047036 13 1 0 -6.524295 0.099668 -0.064332 14 1 0 -3.148730 3.456844 0.317003 15 16 0 -0.181133 1.484542 0.388152 16 8 0 -1.326286 2.751720 0.149393 17 8 0 0.723603 1.520760 -0.735897 18 1 0 -2.734887 2.869103 -1.335334 19 1 0 -1.026076 -0.401186 1.360268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393965 0.000000 3 C 2.428520 1.406042 0.000000 4 C 2.807154 2.426834 1.397980 0.000000 5 C 2.414337 2.785499 2.417868 1.406976 0.000000 6 C 1.397711 2.416316 2.799835 2.433622 1.392592 7 H 4.025999 2.646633 2.143206 3.369236 4.537065 8 H 1.087202 2.153435 3.413071 3.894045 3.400803 9 H 2.147144 1.086953 2.168484 3.413196 3.872411 10 C 3.748530 2.459883 1.475652 2.523746 3.789448 11 C 4.287681 3.817379 2.553208 1.494567 2.470705 12 H 3.397361 3.873868 3.405337 2.165424 1.088431 13 H 2.159624 3.402758 3.886706 3.416948 2.152582 14 H 4.862111 4.596935 3.417145 2.186495 2.703702 15 S 5.272390 4.123209 2.845942 3.175100 4.574710 16 O 5.168723 4.375664 2.972420 2.475240 3.710140 17 O 6.109310 4.913561 3.745504 4.120856 5.507551 18 H 4.646379 4.257216 3.120947 2.138203 2.862594 19 H 4.042551 2.786824 2.120264 3.171635 4.304754 6 7 8 9 10 6 C 0.000000 7 H 4.800239 0.000000 8 H 2.159534 4.719128 0.000000 9 H 3.397590 2.441969 2.469254 0.000000 10 C 4.267250 1.103919 4.609667 2.659195 0.000000 11 C 3.761995 3.958590 5.371816 4.704847 3.052029 12 H 2.147357 5.490201 4.295365 4.960744 4.676579 13 H 1.087104 5.870247 2.491202 4.295641 5.352469 14 H 4.085692 4.957110 5.933135 5.548698 3.972775 15 S 5.454847 2.466433 6.235531 4.445806 1.791895 16 O 4.900479 3.656383 6.238184 5.053073 2.757190 17 O 6.362320 2.810980 7.024749 5.102202 2.654416 18 H 4.084769 4.348520 5.686049 5.123460 3.650333 19 H 4.655619 1.690931 4.801824 2.799166 1.135767 11 12 13 14 15 11 C 0.000000 12 H 2.655067 0.000000 13 H 4.617880 2.469656 0.000000 14 H 1.103495 2.484920 4.776033 0.000000 15 S 2.793593 5.172559 6.508327 3.563941 0.000000 16 O 1.388458 3.993066 5.839380 1.961274 1.724564 17 O 3.596287 6.085525 7.416369 4.455557 1.443380 18 H 1.149118 2.923188 4.862595 1.801922 3.377732 19 H 3.781233 5.198324 5.701820 4.525313 2.283617 16 17 18 19 16 O 0.000000 17 O 2.549715 0.000000 18 H 2.049964 3.760121 0.000000 19 H 3.390746 3.339036 4.569584 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011889 -0.971954 -0.111553 2 6 0 -1.721486 -1.498402 -0.082354 3 6 0 -0.609462 -0.644884 0.026573 4 6 0 -0.791632 0.741126 0.014665 5 6 0 -2.099725 1.259112 0.027448 6 6 0 -3.202263 0.410275 -0.029102 7 1 0 0.814755 -2.194234 -0.378949 8 1 0 -3.867672 -1.637828 -0.190641 9 1 0 -1.584269 -2.575644 -0.129110 10 6 0 0.708912 -1.277024 0.226161 11 6 0 0.319836 1.726625 -0.150130 12 1 0 -2.255888 2.335808 0.059435 13 1 0 -4.207336 0.824524 -0.024679 14 1 0 0.180467 2.655191 0.429562 15 16 0 2.195236 -0.283430 0.346579 16 8 0 1.606176 1.329834 0.190023 17 8 0 3.043138 -0.531998 -0.794745 18 1 0 0.337522 2.038081 -1.256093 19 1 0 0.710379 -1.762960 1.252723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3429384 0.6796200 0.5487753 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 339.5044342203 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000677 -0.001639 0.002726 Ang= -0.37 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) = -0.633129250461E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -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 0.001389091 -0.001875632 0.000064266 2 6 -0.005032270 -0.001998060 0.002205390 3 6 0.002280642 0.002181429 -0.001813587 4 6 -0.006213601 0.000040679 -0.000406316 5 6 -0.000538769 0.000087243 -0.001793693 6 6 -0.001632905 0.001088820 -0.000129580 7 1 0.003430346 0.004212873 -0.010240454 8 1 -0.000690136 -0.000752496 -0.000225867 9 1 0.000858435 -0.000424161 -0.000070894 10 6 0.005618494 -0.015257437 0.022112870 11 6 -0.010128425 0.001066405 -0.024714703 12 1 -0.000152746 0.000902683 0.000216750 13 1 -0.000911004 -0.000240009 0.000205961 14 1 -0.002723982 0.001924375 0.004401161 15 16 -0.015422020 0.020451968 -0.002624818 16 8 0.024133116 -0.005668643 0.013473373 17 8 0.007401652 -0.002582870 -0.010512643 18 1 0.003183645 -0.002903921 0.012110378 19 1 -0.004849564 -0.000253249 -0.002257592 ------------------------------------------------------------------- Cartesian Forces: Max 0.024714703 RMS 0.007903569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015330796 RMS 0.003690632 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.20D-02 DEPred=-9.21D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 2.4000D+00 1.4298D+00 Trust test= 1.30D+00 RLast= 4.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01483 0.01797 0.01822 0.01854 0.02014 Eigenvalues --- 0.02024 0.02121 0.02153 0.02201 0.02288 Eigenvalues --- 0.03114 0.04279 0.05905 0.07422 0.08089 Eigenvalues --- 0.09109 0.11832 0.12679 0.12906 0.13699 Eigenvalues --- 0.15996 0.15999 0.16002 0.16014 0.16600 Eigenvalues --- 0.21971 0.21998 0.22343 0.23018 0.24035 Eigenvalues --- 0.24624 0.27363 0.33483 0.33654 0.33671 Eigenvalues --- 0.33685 0.33754 0.33880 0.37258 0.39496 Eigenvalues --- 0.40000 0.41029 0.41592 0.42333 0.43969 Eigenvalues --- 0.44980 0.47947 0.48517 0.53432 0.69745 Eigenvalues --- 0.83310 RFO step: Lambda=-5.33373382D-03 EMin= 1.48312351D-02 Quartic linear search produced a step of 1.07767. Iteration 1 RMS(Cart)= 0.07493144 RMS(Int)= 0.01056587 Iteration 2 RMS(Cart)= 0.01159889 RMS(Int)= 0.00458718 Iteration 3 RMS(Cart)= 0.00018880 RMS(Int)= 0.00458293 Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.00458293 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00458293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63421 0.00079 -0.01547 0.01481 -0.00056 2.63366 R2 2.64129 0.00267 -0.00904 0.01628 0.00712 2.64841 R3 2.05451 0.00101 0.00016 0.00520 0.00536 2.05987 R4 2.65703 0.00484 -0.00179 0.01525 0.01369 2.67072 R5 2.05404 0.00079 -0.00407 0.00667 0.00260 2.05664 R6 2.64180 0.00451 0.00855 0.00567 0.01577 2.65757 R7 2.78858 0.00701 -0.02303 0.03317 0.01268 2.80126 R8 2.65880 0.00178 -0.01795 0.01883 0.00077 2.65957 R9 2.82432 0.00495 0.01687 0.00581 0.02218 2.84650 R10 2.63162 0.00173 -0.01495 0.01785 0.00266 2.63428 R11 2.05684 0.00085 -0.00329 0.00704 0.00375 2.06058 R12 2.05433 0.00091 0.00066 0.00427 0.00492 2.05925 R13 2.08610 0.00340 -0.00043 0.01286 0.01242 2.09853 R14 3.38619 0.00850 0.05081 -0.00159 0.05022 3.43641 R15 2.14629 -0.00268 -0.03915 -0.00704 -0.04619 2.10010 R16 2.08530 0.00478 0.02114 0.00670 0.02784 2.11314 R17 2.62381 0.01533 0.00725 0.04058 0.04496 2.66877 R18 2.17152 -0.01263 -0.05562 -0.02159 -0.07721 2.09431 R19 3.25895 -0.01422 -0.04166 -0.03207 -0.07537 3.18359 R20 2.72759 0.01276 0.01154 0.01746 0.02900 2.75659 A1 2.09247 0.00022 0.00248 -0.00253 0.00017 2.09264 A2 2.09311 0.00012 -0.00353 0.00471 0.00104 2.09415 A3 2.09759 -0.00034 0.00113 -0.00218 -0.00119 2.09640 A4 2.09960 0.00115 0.00583 0.00745 0.01380 2.11340 A5 2.08317 -0.00002 -0.00222 0.00296 0.00035 2.08352 A6 2.10030 -0.00113 -0.00328 -0.01037 -0.01403 2.08627 A7 2.09222 -0.00248 -0.01606 -0.00387 -0.02130 2.07092 A8 2.04545 0.00200 -0.00242 0.00113 -0.00398 2.04147 A9 2.14395 0.00050 0.01884 0.00342 0.02618 2.17013 A10 2.07839 0.00092 0.00774 0.00268 0.01106 2.08946 A11 2.16250 -0.00174 -0.00913 0.00373 -0.00636 2.15614 A12 2.03717 0.00081 0.00029 -0.00378 -0.00348 2.03370 A13 2.10749 0.00032 0.00090 0.00271 0.00340 2.11089 A14 2.09191 -0.00049 -0.00254 -0.00250 -0.00510 2.08681 A15 2.08354 0.00018 0.00212 -0.00011 0.00194 2.08548 A16 2.09133 -0.00012 -0.00089 -0.00415 -0.00520 2.08614 A17 2.09787 -0.00019 0.00249 -0.00138 0.00115 2.09902 A18 2.09386 0.00031 -0.00151 0.00560 0.00414 2.09801 A19 1.94706 0.00280 -0.00058 0.00019 -0.03066 1.91640 A20 2.10903 -0.00371 -0.02504 -0.01344 -0.04874 2.06029 A21 1.88250 -0.00148 0.02765 0.00069 0.02983 1.91233 A22 2.00206 -0.00407 -0.09310 -0.02817 -0.13472 1.86734 A23 1.71109 0.00314 0.09319 0.02752 0.12872 1.83981 A24 1.74714 0.00559 0.07446 0.03164 0.10739 1.85452 A25 1.98560 -0.00318 -0.07860 0.00892 -0.06965 1.91596 A26 2.06409 0.00199 -0.00425 0.00495 -0.00599 2.05810 A27 1.87160 0.00167 0.03535 0.00771 0.04397 1.91557 A28 1.80163 0.00070 -0.02109 0.00420 -0.02117 1.78046 A29 1.85403 0.00164 0.08968 -0.01189 0.07966 1.93370 A30 1.87443 -0.00290 -0.00342 -0.01757 -0.01936 1.85507 A31 1.80214 0.00631 0.01439 0.02380 0.03625 1.83839 A32 1.91626 -0.00357 -0.08071 0.01044 -0.07105 1.84521 A33 1.86499 0.00098 -0.02277 0.02979 0.01077 1.87576 A34 2.22185 -0.00344 -0.00461 -0.02115 -0.02977 2.19207 D1 -0.00260 0.00007 -0.00066 -0.00092 -0.00132 -0.00393 D2 3.12260 0.00027 0.01525 0.00140 0.01665 3.13924 D3 -3.13597 -0.00007 -0.00861 -0.00149 -0.00986 3.13736 D4 -0.01077 0.00012 0.00730 0.00083 0.00811 -0.00266 D5 0.04519 0.00001 0.00452 -0.00980 -0.00501 0.04018 D6 -3.11307 0.00006 0.00966 -0.00473 0.00482 -3.10825 D7 -3.10465 0.00015 0.01245 -0.00919 0.00355 -3.10110 D8 0.02027 0.00021 0.01759 -0.00412 0.01338 0.03365 D9 -0.07559 0.00018 0.00002 0.01891 0.01798 -0.05760 D10 3.00769 0.00044 0.00716 0.03165 0.03886 3.04655 D11 3.08256 -0.00003 -0.01607 0.01644 -0.00015 3.08241 D12 -0.11735 0.00023 -0.00893 0.02918 0.02073 -0.09662 D13 0.10952 -0.00033 -0.00172 -0.02607 -0.02691 0.08260 D14 -2.91974 -0.00040 0.01086 -0.05452 -0.04116 -2.96089 D15 -2.97034 -0.00065 -0.00837 -0.03946 -0.04824 -3.01858 D16 0.28359 -0.00072 0.00421 -0.06791 -0.06248 0.22111 D17 0.68821 0.00564 0.17702 0.06659 0.24439 0.93260 D18 3.12132 -0.00245 -0.04768 0.00007 -0.04306 3.07826 D19 -1.17187 0.00145 0.05668 0.03403 0.09163 -1.08024 D20 -2.51357 0.00580 0.18297 0.07947 0.26479 -2.24878 D21 -0.08046 -0.00229 -0.04173 0.01295 -0.02266 -0.10312 D22 1.90954 0.00161 0.06263 0.04691 0.11202 2.02156 D23 -0.06748 0.00021 0.00440 0.01522 0.01961 -0.04788 D24 3.09812 -0.00007 -0.01329 0.01017 -0.00272 3.09539 D25 2.96975 0.00011 -0.00787 0.04210 0.03260 3.00235 D26 -0.14783 -0.00017 -0.02556 0.03705 0.01027 -0.13756 D27 -2.52897 0.00103 0.09357 0.01132 0.10116 -2.42781 D28 -0.41065 0.00085 -0.01940 0.02944 0.01018 -0.40047 D29 1.70956 -0.00026 0.00172 0.01583 0.01648 1.72604 D30 0.72253 0.00095 0.10546 -0.01689 0.08646 0.80899 D31 2.84084 0.00076 -0.00750 0.00124 -0.00452 2.83632 D32 -1.32213 -0.00034 0.01361 -0.01238 0.00178 -1.32034 D33 -0.01000 -0.00015 -0.00641 0.00235 -0.00438 -0.01438 D34 -3.13497 -0.00020 -0.01158 -0.00264 -0.01418 3.13404 D35 3.10770 0.00011 0.01109 0.00734 0.01784 3.12554 D36 -0.01727 0.00006 0.00592 0.00236 0.00804 -0.00922 D37 0.00838 0.00403 0.07445 0.05855 0.12988 0.13826 D38 -1.97545 0.00127 0.12868 0.00842 0.13071 -1.84473 D39 2.42093 -0.00174 -0.13073 0.00086 -0.11249 2.30844 D40 0.43710 -0.00450 -0.07650 -0.04927 -0.11165 0.32545 D41 -2.05080 0.00353 -0.00488 0.04026 0.03512 -2.01568 D42 2.24856 0.00077 0.04935 -0.00987 0.03595 2.28451 D43 0.34305 0.00188 0.07970 0.06384 0.14018 0.48323 D44 2.55283 -0.00038 -0.05108 0.08267 0.02971 2.58254 D45 -1.77573 0.00065 0.03854 0.06456 0.10179 -1.67394 D46 -0.15125 -0.00342 -0.09858 -0.09725 -0.19411 -0.34536 D47 1.86947 -0.00419 -0.19287 -0.06267 -0.25329 1.61618 Item Value Threshold Converged? Maximum Force 0.015331 0.000450 NO RMS Force 0.003691 0.000300 NO Maximum Displacement 0.323626 0.001800 NO RMS Displacement 0.081801 0.001200 NO Predicted change in Energy=-8.104160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.745548 -1.123078 -0.036095 2 6 0 -3.356643 -1.124504 0.079042 3 6 0 -2.627356 0.085007 0.130050 4 6 0 -3.323899 1.298839 -0.008456 5 6 0 -4.728726 1.291358 -0.092927 6 6 0 -5.440141 0.092570 -0.098374 7 1 0 -0.711523 -0.712960 -0.358577 8 1 0 -5.289711 -2.066647 -0.077847 9 1 0 -2.826038 -2.073411 0.128932 10 6 0 -1.169498 -0.018972 0.377517 11 6 0 -2.645820 2.630654 -0.196666 12 1 0 -5.268940 2.236405 -0.156616 13 1 0 -6.528232 0.101019 -0.157119 14 1 0 -3.168314 3.410474 0.411042 15 16 0 -0.186199 1.510455 0.349013 16 8 0 -1.310306 2.760832 0.243686 17 8 0 0.554772 1.480655 -0.907153 18 1 0 -2.646830 2.903006 -1.270938 19 1 0 -0.992879 -0.483897 1.371342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393670 0.000000 3 C 2.444138 1.413286 0.000000 4 C 2.808475 2.425143 1.406324 0.000000 5 C 2.415163 2.783626 2.433261 1.407384 0.000000 6 C 1.401477 2.419444 2.822055 2.437550 1.393999 7 H 4.067622 2.712478 2.132116 3.315784 4.497307 8 H 1.090037 2.156155 3.429428 3.898170 3.404575 9 H 2.148228 1.088327 2.167543 3.411570 3.871836 10 C 3.765403 2.468783 1.482363 2.554808 3.821830 11 C 4.304084 3.831774 2.566594 1.506301 2.478502 12 H 3.402145 3.874032 3.418868 2.164293 1.090413 13 H 2.165877 3.408322 3.911465 3.424123 2.158529 14 H 4.820860 4.551013 3.380876 2.158515 2.679463 15 S 5.279343 4.131296 2.835329 3.165079 4.569230 16 O 5.192680 4.394364 2.984556 2.501111 3.736075 17 O 5.969218 4.801937 3.626232 3.985574 5.349219 18 H 4.705189 4.306636 3.147105 2.150729 2.884339 19 H 4.058566 2.769079 2.129782 3.242784 4.387729 6 7 8 9 10 6 C 0.000000 7 H 4.803791 0.000000 8 H 2.164548 4.782372 0.000000 9 H 3.402451 2.561184 2.472345 0.000000 10 C 4.298523 1.110493 4.623471 2.650781 0.000000 11 C 3.776210 3.866195 5.391560 4.718762 3.087026 12 H 2.151448 5.432273 4.303823 4.962239 4.709294 13 H 1.089709 5.876840 2.497798 4.303047 5.386674 14 H 4.053293 4.861156 5.893912 5.501794 3.969570 15 S 5.460261 2.391699 6.246896 4.456600 1.818471 16 O 4.928708 3.576100 6.264472 5.067595 2.786584 17 O 6.206439 2.591599 6.886878 5.013455 2.621520 18 H 4.132317 4.201550 5.753759 5.172666 3.665770 19 H 4.719165 1.767555 4.802918 2.725915 1.111323 11 12 13 14 15 11 C 0.000000 12 H 2.652885 0.000000 13 H 4.633976 2.479049 0.000000 14 H 1.118226 2.472510 4.750194 0.000000 15 S 2.757234 5.159159 6.516445 3.536513 0.000000 16 O 1.412251 4.013234 5.870434 1.975408 1.684681 17 O 3.474345 5.920311 7.254991 4.395817 1.458725 18 H 1.108259 2.926010 4.914977 1.832629 3.258549 19 H 3.858923 5.293335 5.772214 4.562984 2.381875 16 17 18 19 16 O 0.000000 17 O 2.538070 0.000000 18 H 2.024993 3.522169 0.000000 19 H 3.449730 3.383227 4.603076 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.014618 -0.947192 -0.104757 2 6 0 -1.732530 -1.486545 -0.017195 3 6 0 -0.595367 -0.653143 0.081182 4 6 0 -0.773180 0.740490 0.018606 5 6 0 -2.073430 1.276046 -0.038479 6 6 0 -3.190041 0.443196 -0.091166 7 1 0 0.868893 -2.095744 -0.485178 8 1 0 -3.878865 -1.606726 -0.183947 9 1 0 -1.606295 -2.567487 -0.026301 10 6 0 0.710904 -1.320710 0.294280 11 6 0 0.363911 1.719376 -0.114620 12 1 0 -2.210001 2.357863 -0.043159 13 1 0 -4.191682 0.870775 -0.127982 14 1 0 0.179417 2.605293 0.542299 15 16 0 2.205425 -0.285179 0.324611 16 8 0 1.646676 1.304029 0.305444 17 8 0 2.880141 -0.527587 -0.945774 18 1 0 0.468903 2.029720 -1.173347 19 1 0 0.694396 -1.871470 1.259385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2933269 0.6875664 0.5572559 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 339.7392356284 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.003070 -0.002661 0.004562 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716441974045E-01 A.U. after 18 cycles NFock= 17 Conv=0.58D-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 0.000571570 0.000828346 -0.000306299 2 6 -0.000720342 0.001649666 0.001274773 3 6 -0.007326051 0.001830225 0.000645292 4 6 0.005648793 -0.002956793 -0.003025565 5 6 -0.000074521 -0.000913325 0.000143855 6 6 0.001002753 0.000036655 0.000368355 7 1 0.000660741 -0.001783582 -0.001458996 8 1 0.000144852 0.000635938 0.000189350 9 1 0.000284749 -0.000234453 0.000541892 10 6 0.000807956 0.000208565 0.000178808 11 6 -0.005746466 -0.001846236 0.001383413 12 1 0.000058905 -0.000206466 -0.000500651 13 1 0.000893124 -0.000148492 -0.000160059 14 1 0.001479491 0.000999998 -0.002887632 15 16 -0.002523330 0.009310704 -0.002583521 16 8 0.004423068 -0.005811509 0.010948160 17 8 0.002098414 -0.002370823 -0.002888317 18 1 -0.001235177 0.001073951 -0.001849368 19 1 -0.000448528 -0.000302369 -0.000013491 ------------------------------------------------------------------- Cartesian Forces: Max 0.010948160 RMS 0.002875443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004893150 RMS 0.001382812 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.33D-03 DEPred=-8.10D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.89D-01 DXNew= 2.4047D+00 2.0660D+00 Trust test= 1.03D+00 RLast= 6.89D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01227 0.01808 0.01821 0.01841 0.02015 Eigenvalues --- 0.02031 0.02122 0.02153 0.02204 0.02289 Eigenvalues --- 0.03543 0.04629 0.06277 0.07399 0.08057 Eigenvalues --- 0.09170 0.11839 0.12259 0.12821 0.13133 Eigenvalues --- 0.15999 0.16000 0.16006 0.16010 0.16567 Eigenvalues --- 0.21968 0.22015 0.22356 0.23014 0.24179 Eigenvalues --- 0.24672 0.27375 0.33596 0.33656 0.33670 Eigenvalues --- 0.33685 0.33790 0.33845 0.37050 0.39468 Eigenvalues --- 0.39972 0.41174 0.41601 0.42344 0.43799 Eigenvalues --- 0.44665 0.48207 0.48610 0.54088 0.69580 Eigenvalues --- 0.82730 RFO step: Lambda=-2.11928471D-03 EMin= 1.22654705D-02 Quartic linear search produced a step of 0.15568. Iteration 1 RMS(Cart)= 0.04713049 RMS(Int)= 0.00145760 Iteration 2 RMS(Cart)= 0.00145503 RMS(Int)= 0.00069528 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00069528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63366 -0.00185 -0.00009 -0.00512 -0.00511 2.62855 R2 2.64841 -0.00192 0.00111 -0.00581 -0.00455 2.64386 R3 2.05987 -0.00063 0.00083 -0.00227 -0.00144 2.05843 R4 2.67072 -0.00193 0.00213 -0.00532 -0.00324 2.66749 R5 2.05664 0.00037 0.00040 0.00083 0.00123 2.05787 R6 2.65757 -0.00472 0.00245 -0.01052 -0.00795 2.64962 R7 2.80126 0.00174 0.00197 0.00484 0.00731 2.80857 R8 2.65957 -0.00072 0.00012 -0.00343 -0.00341 2.65616 R9 2.84650 -0.00202 0.00345 -0.00400 -0.00070 2.84579 R10 2.63428 -0.00162 0.00041 -0.00482 -0.00435 2.62992 R11 2.06058 -0.00018 0.00058 -0.00099 -0.00041 2.06017 R12 2.05925 -0.00088 0.00077 -0.00307 -0.00231 2.05694 R13 2.09853 0.00235 0.00193 0.00745 0.00938 2.10791 R14 3.43641 0.00228 0.00782 0.00794 0.01599 3.45240 R15 2.10010 0.00004 -0.00719 -0.00229 -0.00948 2.09061 R16 2.11314 -0.00156 0.00433 -0.00421 0.00012 2.11327 R17 2.66877 0.00447 0.00700 0.00952 0.01596 2.68472 R18 2.09431 0.00206 -0.01202 0.00341 -0.00861 2.08569 R19 3.18359 -0.00489 -0.01173 -0.01410 -0.02612 3.15747 R20 2.75659 0.00360 0.00451 0.00497 0.00948 2.76607 A1 2.09264 -0.00040 0.00003 -0.00087 -0.00080 2.09184 A2 2.09415 0.00039 0.00016 0.00142 0.00156 2.09571 A3 2.09640 0.00002 -0.00019 -0.00055 -0.00076 2.09564 A4 2.11340 -0.00026 0.00215 -0.00077 0.00120 2.11460 A5 2.08352 0.00030 0.00005 0.00124 0.00136 2.08488 A6 2.08627 -0.00004 -0.00218 -0.00047 -0.00259 2.08368 A7 2.07092 0.00128 -0.00332 0.00387 0.00035 2.07127 A8 2.04147 -0.00050 -0.00062 -0.00377 -0.00401 2.03746 A9 2.17013 -0.00077 0.00408 0.00055 0.00420 2.17433 A10 2.08946 -0.00061 0.00172 -0.00119 0.00064 2.09009 A11 2.15614 0.00200 -0.00099 0.00739 0.00518 2.16132 A12 2.03370 -0.00133 -0.00054 -0.00399 -0.00380 2.02989 A13 2.11089 0.00001 0.00053 0.00008 0.00034 2.11123 A14 2.08681 0.00006 -0.00079 0.00054 -0.00015 2.08667 A15 2.08548 -0.00008 0.00030 -0.00061 -0.00020 2.08528 A16 2.08614 0.00003 -0.00081 0.00096 0.00014 2.08628 A17 2.09902 -0.00015 0.00018 -0.00116 -0.00099 2.09803 A18 2.09801 0.00013 0.00065 0.00023 0.00087 2.09887 A19 1.91640 -0.00041 -0.00477 -0.00910 -0.01692 1.89948 A20 2.06029 0.00009 -0.00759 -0.00042 -0.01017 2.05012 A21 1.91233 -0.00033 0.00464 0.00062 0.00582 1.91816 A22 1.86734 0.00075 -0.02097 0.00607 -0.01637 1.85097 A23 1.83981 -0.00005 0.02004 0.00379 0.02470 1.86451 A24 1.85452 -0.00004 0.01672 -0.00008 0.01698 1.87150 A25 1.91596 0.00190 -0.01084 0.01428 0.00391 1.91986 A26 2.05810 -0.00135 -0.00093 -0.01300 -0.01620 2.04189 A27 1.91557 0.00043 0.00685 0.00403 0.01122 1.92679 A28 1.78046 -0.00025 -0.00330 -0.00359 -0.00656 1.77390 A29 1.93370 -0.00180 0.01240 -0.01286 -0.00049 1.93321 A30 1.85507 0.00085 -0.00301 0.00944 0.00708 1.86215 A31 1.83839 -0.00093 0.00564 -0.00984 -0.00622 1.83217 A32 1.84521 -0.00128 -0.01106 -0.01216 -0.02294 1.82227 A33 1.87576 0.00265 0.00168 0.02315 0.02573 1.90149 A34 2.19207 0.00058 -0.00464 -0.00470 -0.01212 2.17995 D1 -0.00393 -0.00014 -0.00021 -0.00067 -0.00086 -0.00479 D2 3.13924 -0.00004 0.00259 0.00347 0.00600 -3.13795 D3 3.13736 -0.00011 -0.00154 -0.00276 -0.00425 3.13311 D4 -0.00266 -0.00002 0.00126 0.00139 0.00261 -0.00005 D5 0.04018 -0.00028 -0.00078 -0.01252 -0.01323 0.02695 D6 -3.10825 -0.00011 0.00075 -0.00856 -0.00780 -3.11605 D7 -3.10110 -0.00030 0.00055 -0.01043 -0.00984 -3.11094 D8 0.03365 -0.00014 0.00208 -0.00647 -0.00442 0.02923 D9 -0.05760 0.00050 0.00280 0.02174 0.02439 -0.03322 D10 3.04655 0.00054 0.00605 0.03986 0.04571 3.09226 D11 3.08241 0.00041 -0.00002 0.01759 0.01753 3.09995 D12 -0.09662 0.00045 0.00323 0.03571 0.03886 -0.05776 D13 0.08260 -0.00058 -0.00419 -0.02979 -0.03378 0.04882 D14 -2.96089 -0.00128 -0.00641 -0.05735 -0.06346 -3.02436 D15 -3.01858 -0.00063 -0.00751 -0.04926 -0.05672 -3.07530 D16 0.22111 -0.00134 -0.00973 -0.07683 -0.08640 0.13471 D17 0.93260 0.00000 0.03805 0.03443 0.07244 1.00505 D18 3.07826 0.00075 -0.00670 0.03454 0.02874 3.10700 D19 -1.08024 0.00048 0.01426 0.03465 0.04908 -1.03116 D20 -2.24878 0.00010 0.04122 0.05377 0.09506 -2.15371 D21 -0.10312 0.00085 -0.00353 0.05388 0.05136 -0.05176 D22 2.02156 0.00058 0.01744 0.05399 0.07170 2.09326 D23 -0.04788 0.00025 0.00305 0.01734 0.02036 -0.02752 D24 3.09539 0.00020 -0.00042 0.01533 0.01497 3.11037 D25 3.00235 0.00109 0.00508 0.04364 0.04834 3.05069 D26 -0.13756 0.00104 0.00160 0.04162 0.04295 -0.09461 D27 -2.42781 0.00031 0.01575 0.01086 0.02654 -2.40127 D28 -0.40047 0.00054 0.00158 0.00852 0.01038 -0.39009 D29 1.72604 0.00104 0.00257 0.01499 0.01718 1.74322 D30 0.80899 -0.00041 0.01346 -0.01602 -0.00241 0.80658 D31 2.83632 -0.00017 -0.00070 -0.01835 -0.01857 2.81775 D32 -1.32034 0.00033 0.00028 -0.01188 -0.01177 -1.33211 D33 -0.01438 0.00020 -0.00068 0.00418 0.00346 -0.01092 D34 3.13404 0.00004 -0.00221 0.00022 -0.00196 3.13209 D35 3.12554 0.00025 0.00278 0.00620 0.00884 3.13438 D36 -0.00922 0.00008 0.00125 0.00224 0.00343 -0.00580 D37 0.13826 0.00103 0.02022 0.02364 0.04334 0.18160 D38 -1.84473 -0.00100 0.02035 0.00702 0.02676 -1.81797 D39 2.30844 0.00119 -0.01751 0.01623 0.00032 2.30877 D40 0.32545 -0.00085 -0.01738 -0.00039 -0.01625 0.30920 D41 -2.01568 0.00144 0.00547 0.02317 0.02864 -1.98703 D42 2.28451 -0.00059 0.00560 0.00655 0.01207 2.29658 D43 0.48323 0.00156 0.02182 0.08485 0.10589 0.58912 D44 2.58254 0.00301 0.00463 0.09299 0.09726 2.67980 D45 -1.67394 0.00123 0.01585 0.08077 0.09657 -1.57737 D46 -0.34536 -0.00220 -0.03022 -0.09372 -0.12343 -0.46880 D47 1.61618 -0.00294 -0.03943 -0.10207 -0.14144 1.47474 Item Value Threshold Converged? Maximum Force 0.004893 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.179784 0.001800 NO RMS Displacement 0.047129 0.001200 NO Predicted change in Energy=-1.341247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.746183 -1.120736 -0.009184 2 6 0 -3.362084 -1.121880 0.128866 3 6 0 -2.628830 0.084182 0.145936 4 6 0 -3.318785 1.293444 -0.020140 5 6 0 -4.719266 1.286778 -0.139572 6 6 0 -5.433199 0.092212 -0.128190 7 1 0 -0.730072 -0.681388 -0.430290 8 1 0 -5.293661 -2.062241 -0.028069 9 1 0 -2.833563 -2.069866 0.217558 10 6 0 -1.162810 -0.027586 0.363137 11 6 0 -2.642889 2.631171 -0.166682 12 1 0 -5.255012 2.231017 -0.239161 13 1 0 -6.518374 0.100995 -0.212593 14 1 0 -3.182369 3.400711 0.439410 15 16 0 -0.186569 1.516355 0.333572 16 8 0 -1.319975 2.744010 0.338824 17 8 0 0.486773 1.496700 -0.965953 18 1 0 -2.602667 2.927498 -1.229098 19 1 0 -0.962295 -0.523571 1.331486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390967 0.000000 3 C 2.441121 1.411573 0.000000 4 C 2.804612 2.420304 1.402118 0.000000 5 C 2.411192 2.777703 2.428512 1.405579 0.000000 6 C 1.399070 2.414459 2.817746 2.434210 1.391696 7 H 4.061958 2.726569 2.126832 3.281710 4.457786 8 H 1.089276 2.154042 3.426183 3.893690 3.399749 9 H 2.147178 1.088980 2.164940 3.406434 3.866584 10 C 3.764858 2.467624 1.486231 2.557391 3.824741 11 C 4.304120 3.832751 2.566141 1.505929 2.473755 12 H 3.397947 3.867885 3.413800 2.162403 1.090197 13 H 2.162097 3.402085 3.906069 3.419992 2.155970 14 H 4.805230 4.536801 3.375188 2.161103 2.676936 15 S 5.278428 4.133532 2.837423 3.159997 4.563103 16 O 5.176512 4.377145 2.970689 2.495644 3.729285 17 O 5.928761 4.782185 3.597012 3.926596 5.275397 18 H 4.740364 4.338000 3.158457 2.155119 2.891197 19 H 4.058547 2.750137 2.133596 3.268254 4.422239 6 7 8 9 10 6 C 0.000000 7 H 4.775890 0.000000 8 H 2.161287 4.784860 0.000000 9 H 3.398857 2.602355 2.472342 0.000000 10 C 4.300229 1.115457 4.621341 2.642634 0.000000 11 C 3.772747 3.834241 5.392024 4.720566 3.088742 12 H 2.149081 5.384581 4.298618 4.956773 4.712766 13 H 1.088488 5.844994 2.492701 4.298313 5.387955 14 H 4.041605 4.840833 5.875367 5.486173 3.979655 15 S 5.456054 2.389341 6.246561 4.458813 1.826931 16 O 4.916172 3.559898 6.246987 5.047678 2.776155 17 O 6.141702 2.551806 6.852672 5.014551 2.609800 18 H 4.154847 4.143521 5.794947 5.207665 3.652523 19 H 4.743292 1.784009 4.793394 2.670862 1.106304 11 12 13 14 15 11 C 0.000000 12 H 2.643588 0.000000 13 H 4.628529 2.476648 0.000000 14 H 1.118292 2.474771 4.737317 0.000000 15 S 2.743461 5.150522 6.511013 3.540736 0.000000 16 O 1.420694 4.010205 5.857726 1.977343 1.670860 17 O 3.423543 5.833999 7.182453 4.366109 1.463742 18 H 1.103700 2.915475 4.935095 1.828634 3.204808 19 H 3.875732 5.336863 5.800368 4.596142 2.399767 16 17 18 19 16 O 0.000000 17 O 2.553931 0.000000 18 H 2.034047 3.414831 0.000000 19 H 3.433715 3.385192 4.599705 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.014727 -0.932499 -0.080586 2 6 0 -1.739836 -1.477711 0.029798 3 6 0 -0.596004 -0.653122 0.094904 4 6 0 -0.762223 0.736234 0.005479 5 6 0 -2.055278 1.279576 -0.086398 6 6 0 -3.176897 0.456497 -0.122882 7 1 0 0.857874 -2.061569 -0.557730 8 1 0 -3.884665 -1.585565 -0.137456 9 1 0 -1.620843 -2.559784 0.058710 10 6 0 0.711301 -1.336271 0.276957 11 6 0 0.380159 1.713287 -0.084809 12 1 0 -2.182364 2.361607 -0.126241 13 1 0 -4.173435 0.889893 -0.185222 14 1 0 0.180490 2.596853 0.570951 15 16 0 2.210298 -0.292380 0.308221 16 8 0 1.642203 1.276280 0.399590 17 8 0 2.825697 -0.499344 -1.003645 18 1 0 0.534256 2.029322 -1.131007 19 1 0 0.701758 -1.924114 1.214111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2865913 0.6912133 0.5622164 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 340.1504201474 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003641 -0.000895 0.001803 Ang= -0.48 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) = -0.736664590980E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-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 -0.000273324 -0.001547123 -0.000283888 2 6 0.001146051 -0.000840426 0.000742546 3 6 -0.002234952 0.000537792 0.001326199 4 6 0.005904781 0.000846170 -0.001993276 5 6 -0.001709137 0.000975985 0.000421415 6 6 -0.001336489 0.000714209 0.000209067 7 1 0.000332445 -0.001585608 0.001168059 8 1 -0.000080794 0.000037819 0.000262116 9 1 0.000095602 -0.000283939 0.000538627 10 6 -0.000811871 0.002672679 -0.003558146 11 6 -0.001917388 -0.001430112 0.003336891 12 1 -0.000137115 0.000065497 -0.000513765 13 1 0.000024734 -0.000043999 -0.000317008 14 1 0.001595231 0.000631978 -0.002857006 15 16 0.000305037 0.003754733 -0.003847055 16 8 -0.001072434 -0.004226494 0.008402906 17 8 0.000402202 -0.001003425 -0.000189983 18 1 -0.000835364 0.001322308 -0.003284800 19 1 0.000602786 -0.000598044 0.000437100 ------------------------------------------------------------------- Cartesian Forces: Max 0.008402906 RMS 0.002074649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003486507 RMS 0.000946557 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -2.02D-03 DEPred=-1.34D-03 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 3.4746D+00 1.0689D+00 Trust test= 1.51D+00 RLast= 3.56D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00438 0.01811 0.01829 0.01870 0.02015 Eigenvalues --- 0.02037 0.02123 0.02153 0.02205 0.02289 Eigenvalues --- 0.03717 0.04328 0.06444 0.07289 0.08084 Eigenvalues --- 0.09142 0.11621 0.12276 0.12568 0.13071 Eigenvalues --- 0.16000 0.16000 0.16005 0.16022 0.16536 Eigenvalues --- 0.21797 0.22001 0.22392 0.22979 0.24010 Eigenvalues --- 0.24720 0.27494 0.33534 0.33655 0.33666 Eigenvalues --- 0.33684 0.33710 0.34141 0.37821 0.39445 Eigenvalues --- 0.39945 0.40969 0.41251 0.42404 0.43594 Eigenvalues --- 0.46145 0.48182 0.48536 0.58456 0.70027 Eigenvalues --- 0.83417 RFO step: Lambda=-2.04875811D-03 EMin= 4.37654855D-03 Quartic linear search produced a step of 1.51627. Iteration 1 RMS(Cart)= 0.09343904 RMS(Int)= 0.01873356 Iteration 2 RMS(Cart)= 0.01529069 RMS(Int)= 0.00308217 Iteration 3 RMS(Cart)= 0.00042295 RMS(Int)= 0.00305876 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00305875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62855 0.00113 -0.00775 0.00613 -0.00101 2.62754 R2 2.64386 0.00175 -0.00690 0.01172 0.00592 2.64977 R3 2.05843 0.00000 -0.00218 0.00110 -0.00108 2.05735 R4 2.66749 0.00082 -0.00491 0.00592 0.00054 2.66802 R5 2.05787 0.00034 0.00187 0.00093 0.00281 2.06068 R6 2.64962 -0.00073 -0.01205 0.00499 -0.00752 2.64210 R7 2.80857 0.00008 0.01108 -0.00020 0.01230 2.82087 R8 2.65616 0.00240 -0.00517 0.01165 0.00588 2.66204 R9 2.84579 -0.00175 -0.00107 -0.00608 -0.00789 2.83790 R10 2.62992 0.00106 -0.00660 0.00546 -0.00066 2.62927 R11 2.06017 0.00017 -0.00062 0.00101 0.00039 2.06056 R12 2.05694 0.00000 -0.00350 0.00170 -0.00180 2.05515 R13 2.10791 0.00023 0.01422 -0.00333 0.01090 2.11880 R14 3.45240 0.00011 0.02424 -0.00344 0.02167 3.47406 R15 2.09061 0.00076 -0.01438 0.00772 -0.00666 2.08395 R16 2.11327 -0.00188 0.00019 -0.00873 -0.00854 2.10473 R17 2.68472 0.00078 0.02419 -0.00343 0.01915 2.70387 R18 2.08569 0.00349 -0.01306 0.01579 0.00273 2.08842 R19 3.15747 -0.00171 -0.03960 -0.00191 -0.04222 3.11525 R20 2.76607 0.00037 0.01438 -0.00195 0.01242 2.77850 A1 2.09184 -0.00021 -0.00122 0.00055 -0.00053 2.09131 A2 2.09571 0.00017 0.00236 -0.00037 0.00192 2.09762 A3 2.09564 0.00005 -0.00115 -0.00019 -0.00142 2.09422 A4 2.11460 -0.00039 0.00182 -0.00354 -0.00319 2.11140 A5 2.08488 0.00017 0.00206 0.00067 0.00345 2.08834 A6 2.08368 0.00022 -0.00393 0.00290 -0.00032 2.08336 A7 2.07127 0.00127 0.00053 0.00630 0.00636 2.07763 A8 2.03746 -0.00027 -0.00608 0.00047 -0.00108 2.03638 A9 2.17433 -0.00100 0.00638 -0.00646 -0.00578 2.16856 A10 2.09009 -0.00060 0.00096 -0.00242 -0.00098 2.08911 A11 2.16132 0.00126 0.00785 0.00103 0.00063 2.16195 A12 2.02989 -0.00062 -0.00576 0.00248 0.00223 2.03212 A13 2.11123 -0.00007 0.00051 -0.00126 -0.00246 2.10877 A14 2.08667 0.00015 -0.00022 0.00162 0.00224 2.08891 A15 2.08528 -0.00008 -0.00030 -0.00034 0.00021 2.08549 A16 2.08628 0.00002 0.00021 0.00141 0.00162 2.08790 A17 2.09803 -0.00004 -0.00150 -0.00034 -0.00186 2.09617 A18 2.09887 0.00002 0.00131 -0.00107 0.00022 2.09910 A19 1.89948 -0.00003 -0.02566 0.00666 -0.01730 1.88218 A20 2.05012 0.00045 -0.01542 0.00459 -0.01840 2.03172 A21 1.91816 0.00013 0.00883 0.00088 0.01140 1.92956 A22 1.85097 0.00100 -0.02482 0.02646 0.00297 1.85394 A23 1.86451 -0.00083 0.03745 -0.02354 0.01343 1.87795 A24 1.87150 -0.00082 0.02574 -0.01757 0.01026 1.88177 A25 1.91986 0.00147 0.00592 0.01783 0.02665 1.94651 A26 2.04189 -0.00124 -0.02457 -0.01624 -0.05196 1.98993 A27 1.92679 0.00059 0.01701 0.00730 0.02612 1.95291 A28 1.77390 -0.00032 -0.00994 -0.00414 -0.00930 1.76460 A29 1.93321 -0.00158 -0.00074 -0.02117 -0.02290 1.91031 A30 1.86215 0.00087 0.01074 0.01380 0.02751 1.88966 A31 1.83217 -0.00090 -0.00943 -0.01466 -0.03654 1.79563 A32 1.82227 0.00019 -0.03478 0.01354 -0.01933 1.80294 A33 1.90149 0.00146 0.03901 0.01841 0.05924 1.96074 A34 2.17995 0.00066 -0.01838 -0.01166 -0.04719 2.13276 D1 -0.00479 -0.00005 -0.00131 0.00526 0.00398 -0.00081 D2 -3.13795 -0.00005 0.00909 0.00092 0.00963 -3.12831 D3 3.13311 -0.00001 -0.00644 0.00437 -0.00186 3.13125 D4 -0.00005 -0.00002 0.00396 0.00003 0.00380 0.00375 D5 0.02695 -0.00027 -0.02005 -0.01536 -0.03507 -0.00812 D6 -3.11605 -0.00018 -0.01183 -0.01622 -0.02797 3.13916 D7 -3.11094 -0.00031 -0.01492 -0.01447 -0.02925 -3.14020 D8 0.02923 -0.00021 -0.00670 -0.01533 -0.02215 0.00709 D9 -0.03322 0.00039 0.03698 0.01394 0.05059 0.01737 D10 3.09226 0.00045 0.06932 0.03466 0.10284 -3.08809 D11 3.09995 0.00039 0.02659 0.01827 0.04497 -3.13827 D12 -0.05776 0.00045 0.05892 0.03899 0.09722 0.03946 D13 0.04882 -0.00046 -0.05122 -0.02302 -0.07364 -0.02482 D14 -3.02436 -0.00111 -0.09623 -0.04307 -0.13889 3.11994 D15 -3.07530 -0.00054 -0.08600 -0.04558 -0.13019 3.07770 D16 0.13471 -0.00119 -0.13101 -0.06563 -0.19544 -0.06072 D17 1.00505 -0.00070 0.10984 -0.00319 0.10753 1.11258 D18 3.10700 0.00091 0.04358 0.04049 0.08561 -3.09057 D19 -1.03116 0.00025 0.07442 0.02081 0.09505 -0.93611 D20 -2.15371 -0.00061 0.14414 0.01902 0.16292 -1.99079 D21 -0.05176 0.00100 0.07788 0.06271 0.14101 0.08925 D22 2.09326 0.00034 0.10872 0.04302 0.15044 2.24370 D23 -0.02752 0.00019 0.03087 0.01347 0.04381 0.01629 D24 3.11037 0.00022 0.02271 0.01852 0.04112 -3.13170 D25 3.05069 0.00087 0.07329 0.03200 0.10425 -3.12824 D26 -0.09461 0.00090 0.06512 0.03706 0.10157 0.00696 D27 -2.40127 0.00018 0.04024 -0.01815 0.02412 -2.37715 D28 -0.39009 0.00005 0.01574 -0.02084 -0.00213 -0.39222 D29 1.74322 0.00078 0.02605 -0.00838 0.01641 1.75963 D30 0.80658 -0.00045 -0.00366 -0.03739 -0.03906 0.76752 D31 2.81775 -0.00058 -0.02816 -0.04008 -0.06531 2.75244 D32 -1.33211 0.00015 -0.01785 -0.02762 -0.04677 -1.37889 D33 -0.01092 0.00020 0.00525 0.00613 0.01133 0.00041 D34 3.13209 0.00010 -0.00297 0.00698 0.00422 3.13630 D35 3.13438 0.00017 0.01341 0.00107 0.01400 -3.13480 D36 -0.00580 0.00007 0.00520 0.00193 0.00689 0.00109 D37 0.18160 0.00050 0.06571 0.01195 0.07538 0.25698 D38 -1.81797 -0.00083 0.04058 -0.00815 0.03205 -1.78592 D39 2.30877 0.00155 0.00049 0.04462 0.04347 2.35224 D40 0.30920 0.00021 -0.02464 0.02452 0.00014 0.30934 D41 -1.98703 0.00069 0.04343 0.02217 0.06503 -1.92201 D42 2.29658 -0.00065 0.01830 0.00207 0.02169 2.31828 D43 0.58912 0.00197 0.16056 0.11035 0.26730 0.85642 D44 2.67980 0.00291 0.14747 0.12097 0.26734 2.94714 D45 -1.57737 0.00135 0.14642 0.10086 0.24798 -1.32939 D46 -0.46880 -0.00215 -0.18716 -0.09895 -0.28237 -0.75116 D47 1.47474 -0.00175 -0.21446 -0.08271 -0.29844 1.17630 Item Value Threshold Converged? Maximum Force 0.003487 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.423285 0.001800 NO RMS Displacement 0.102953 0.001200 NO Predicted change in Energy=-2.525693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.753724 -1.117195 0.055982 2 6 0 -3.374355 -1.120075 0.231033 3 6 0 -2.631764 0.079209 0.170874 4 6 0 -3.305703 1.284506 -0.047875 5 6 0 -4.702075 1.279553 -0.233685 6 6 0 -5.423784 0.091093 -0.183235 7 1 0 -0.775117 -0.633950 -0.574269 8 1 0 -5.312455 -2.050760 0.095371 9 1 0 -2.854511 -2.062826 0.404517 10 6 0 -1.149799 -0.042911 0.301761 11 6 0 -2.628523 2.623711 -0.104642 12 1 0 -5.226253 2.218637 -0.413510 13 1 0 -6.502270 0.098308 -0.323060 14 1 0 -3.197075 3.393641 0.464962 15 16 0 -0.196996 1.529300 0.305893 16 8 0 -1.363598 2.665367 0.562817 17 8 0 0.355611 1.593527 -1.055111 18 1 0 -2.482994 2.968146 -1.144608 19 1 0 -0.886444 -0.599475 1.216641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390435 0.000000 3 C 2.438708 1.411858 0.000000 4 C 2.806371 2.421675 1.398137 0.000000 5 C 2.414742 2.781549 2.427072 1.408688 0.000000 6 C 1.402200 2.416341 2.814412 2.434918 1.391348 7 H 4.057099 2.764212 2.123904 3.218918 4.381607 8 H 1.088704 2.154254 3.424701 3.895071 3.401739 9 H 2.150047 1.090465 2.166222 3.407765 3.871988 10 C 3.768656 2.472637 1.492738 2.555818 3.828091 11 C 4.305422 3.832085 2.559377 1.501754 2.474476 12 H 3.401688 3.871945 3.413214 2.166749 1.090403 13 H 2.162992 3.402254 3.901942 3.420648 2.155002 14 H 4.789370 4.523249 3.375134 2.173305 2.687471 15 S 5.275430 4.137681 2.837092 3.138333 4.544145 16 O 5.104665 4.299162 2.906902 2.459978 3.701394 17 O 5.889639 4.788575 3.566596 3.809887 5.133566 18 H 4.825727 4.404596 3.177827 2.171248 2.933504 19 H 4.070752 2.726197 2.144851 3.316807 4.493688 6 7 8 9 10 6 C 0.000000 7 H 4.721091 0.000000 8 H 2.162764 4.800334 0.000000 9 H 3.403819 2.706213 2.477338 0.000000 10 C 4.303502 1.121223 4.626204 2.645120 0.000000 11 C 3.772774 3.777303 5.393902 4.719528 3.076144 12 H 2.149067 5.289207 4.300482 4.962384 4.716322 13 H 1.087536 5.779238 2.491834 4.301862 5.390668 14 H 4.035495 4.813250 5.852601 5.467544 4.003482 15 S 5.443069 2.405943 6.247325 4.469394 1.838396 16 O 4.865038 3.539035 6.168779 4.960211 2.729218 17 O 6.034806 2.543897 6.836038 5.079795 2.604859 18 H 4.224917 4.027062 5.893456 5.277167 3.596646 19 H 4.798333 1.794698 4.790935 2.583453 1.102781 11 12 13 14 15 11 C 0.000000 12 H 2.647204 0.000000 13 H 4.629394 2.476327 0.000000 14 H 1.113775 2.503980 4.733341 0.000000 15 S 2.697887 5.127002 6.496138 3.535752 0.000000 16 O 1.430828 4.009100 5.812101 1.975246 1.648520 17 O 3.296926 5.653285 7.057062 4.262935 1.470316 18 H 1.105144 2.936281 5.006546 1.811540 3.065944 19 H 3.894812 5.425228 5.864733 4.674294 2.415882 16 17 18 19 16 O 0.000000 17 O 2.592723 0.000000 18 H 2.063982 3.155196 0.000000 19 H 3.363682 3.393054 4.566442 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.020503 -0.897394 -0.027529 2 6 0 -1.757732 -1.461532 0.115527 3 6 0 -0.597450 -0.657149 0.108082 4 6 0 -0.732786 0.728048 -0.024958 5 6 0 -2.014249 1.292479 -0.178818 6 6 0 -3.151042 0.490266 -0.180913 7 1 0 0.820897 -2.004224 -0.719355 8 1 0 -3.905975 -1.530806 -0.029601 9 1 0 -1.658566 -2.542233 0.222133 10 6 0 0.711787 -1.368567 0.197801 11 6 0 0.423476 1.686324 -0.019409 12 1 0 -2.118840 2.371951 -0.291866 13 1 0 -4.136373 0.936073 -0.295427 14 1 0 0.208884 2.582097 0.606717 15 16 0 2.213704 -0.310958 0.271351 16 8 0 1.598039 1.177939 0.620291 17 8 0 2.748984 -0.388022 -1.095896 18 1 0 0.696935 2.008081 -1.040701 19 1 0 0.728581 -2.039794 1.072615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2850631 0.6965826 0.5733339 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 340.9100193176 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.013026 -0.000701 0.003545 Ang= -1.55 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) = -0.763363280719E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 0.9978 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 -0.000405758 0.000200800 -0.000301173 2 6 0.000570321 -0.001337906 0.000056937 3 6 0.004477482 -0.002143689 0.000223868 4 6 -0.001379120 0.003005889 -0.000314386 5 6 -0.000900192 -0.000111071 0.000972352 6 6 0.000170065 -0.000157169 0.000293026 7 1 0.000053766 -0.000053379 0.003942012 8 1 -0.000156253 -0.000051741 0.000260492 9 1 -0.000432895 0.000453352 0.000095218 10 6 -0.003335436 0.003878726 -0.005312031 11 6 0.002294503 0.000757128 0.002432207 12 1 0.000268699 -0.000118409 -0.000101868 13 1 -0.000346232 -0.000109722 -0.000307883 14 1 -0.000421199 0.000194290 -0.001205895 15 16 0.006918189 -0.007409522 -0.004178325 16 8 -0.006625982 0.002188828 0.001553951 17 8 -0.002525040 0.001454959 0.003464676 18 1 0.000600752 -0.000142316 -0.001877114 19 1 0.001174333 -0.000499046 0.000303934 ------------------------------------------------------------------- Cartesian Forces: Max 0.007409522 RMS 0.002375604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005547207 RMS 0.001065240 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.67D-03 DEPred=-2.53D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-01 DXNew= 3.4746D+00 2.4055D+00 Trust test= 1.06D+00 RLast= 8.02D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00509 0.01814 0.01833 0.01924 0.02018 Eigenvalues --- 0.02037 0.02123 0.02154 0.02204 0.02289 Eigenvalues --- 0.03752 0.04100 0.06552 0.07279 0.08043 Eigenvalues --- 0.09596 0.11254 0.12010 0.12383 0.12870 Eigenvalues --- 0.16000 0.16003 0.16005 0.16022 0.16521 Eigenvalues --- 0.20771 0.22004 0.22378 0.22857 0.24085 Eigenvalues --- 0.24769 0.27484 0.33525 0.33655 0.33674 Eigenvalues --- 0.33686 0.33803 0.34258 0.37720 0.39188 Eigenvalues --- 0.39769 0.41003 0.41510 0.42394 0.44609 Eigenvalues --- 0.45980 0.48354 0.48606 0.58251 0.69892 Eigenvalues --- 0.84015 RFO step: Lambda=-7.08116420D-04 EMin= 5.08665400D-03 Quartic linear search produced a step of 0.10899. Iteration 1 RMS(Cart)= 0.02398074 RMS(Int)= 0.00070007 Iteration 2 RMS(Cart)= 0.00060850 RMS(Int)= 0.00042740 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00042740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62754 0.00064 -0.00011 -0.00013 -0.00015 2.62739 R2 2.64977 0.00006 0.00064 -0.00228 -0.00148 2.64829 R3 2.05735 0.00013 -0.00012 -0.00042 -0.00054 2.05682 R4 2.66802 0.00088 0.00006 -0.00025 -0.00026 2.66777 R5 2.06068 -0.00058 0.00031 -0.00182 -0.00151 2.05917 R6 2.64210 0.00277 -0.00082 0.00310 0.00220 2.64430 R7 2.82087 -0.00238 0.00134 -0.00360 -0.00203 2.81883 R8 2.66204 0.00061 0.00064 -0.00039 0.00016 2.66220 R9 2.83790 0.00007 -0.00086 -0.00175 -0.00276 2.83515 R10 2.62927 0.00030 -0.00007 -0.00093 -0.00093 2.62833 R11 2.06056 -0.00021 0.00004 -0.00112 -0.00108 2.05949 R12 2.05515 0.00038 -0.00020 0.00015 -0.00005 2.05510 R13 2.11880 -0.00303 0.00119 -0.00774 -0.00655 2.11225 R14 3.47406 -0.00250 0.00236 -0.00480 -0.00227 3.47180 R15 2.08395 0.00078 -0.00073 0.00564 0.00491 2.08887 R16 2.10473 -0.00027 -0.00093 -0.00228 -0.00321 2.10152 R17 2.70387 -0.00157 0.00209 -0.00206 -0.00024 2.70364 R18 2.08842 0.00180 0.00030 0.00853 0.00882 2.09724 R19 3.11525 0.00555 -0.00460 0.01365 0.00896 3.12422 R20 2.77850 -0.00409 0.00135 -0.00507 -0.00371 2.77478 A1 2.09131 0.00035 -0.00006 0.00105 0.00101 2.09232 A2 2.09762 -0.00011 0.00021 0.00024 0.00043 2.09805 A3 2.09422 -0.00024 -0.00015 -0.00125 -0.00142 2.09279 A4 2.11140 -0.00008 -0.00035 -0.00145 -0.00199 2.10942 A5 2.08834 -0.00012 0.00038 -0.00015 0.00032 2.08866 A6 2.08336 0.00020 -0.00003 0.00165 0.00171 2.08507 A7 2.07763 -0.00033 0.00069 0.00071 0.00135 2.07898 A8 2.03638 0.00004 -0.00012 0.00235 0.00285 2.03923 A9 2.16856 0.00029 -0.00063 -0.00302 -0.00436 2.16419 A10 2.08911 -0.00037 -0.00011 -0.00126 -0.00125 2.08786 A11 2.16195 -0.00044 0.00007 -0.00415 -0.00526 2.15669 A12 2.03212 0.00081 0.00024 0.00543 0.00649 2.03861 A13 2.10877 0.00019 -0.00027 -0.00007 -0.00058 2.10819 A14 2.08891 -0.00027 0.00024 -0.00106 -0.00069 2.08822 A15 2.08549 0.00008 0.00002 0.00115 0.00129 2.08678 A16 2.08790 0.00024 0.00018 0.00090 0.00107 2.08898 A17 2.09617 -0.00020 -0.00020 -0.00125 -0.00146 2.09471 A18 2.09910 -0.00004 0.00002 0.00037 0.00039 2.09949 A19 1.88218 0.00028 -0.00189 0.00921 0.00745 1.88964 A20 2.03172 0.00117 -0.00201 0.00680 0.00381 2.03552 A21 1.92956 0.00041 0.00124 -0.00036 0.00108 1.93064 A22 1.85394 0.00030 0.00032 0.01656 0.01700 1.87094 A23 1.87795 -0.00105 0.00146 -0.01899 -0.01754 1.86041 A24 1.88177 -0.00128 0.00112 -0.01469 -0.01328 1.86848 A25 1.94651 -0.00014 0.00290 0.00775 0.01115 1.95766 A26 1.98993 -0.00083 -0.00566 -0.00887 -0.01615 1.97379 A27 1.95291 0.00008 0.00285 -0.00344 -0.00033 1.95258 A28 1.76460 0.00052 -0.00101 0.00964 0.00942 1.77401 A29 1.91031 -0.00013 -0.00250 -0.00816 -0.01081 1.89950 A30 1.88966 0.00055 0.00300 0.00398 0.00734 1.89700 A31 1.79563 -0.00105 -0.00398 -0.01193 -0.01750 1.77813 A32 1.80294 0.00180 -0.00211 0.01202 0.01011 1.81305 A33 1.96074 -0.00153 0.00646 -0.00631 0.00042 1.96115 A34 2.13276 0.00018 -0.00514 -0.00646 -0.01404 2.11872 D1 -0.00081 0.00005 0.00043 0.00157 0.00200 0.00119 D2 -3.12831 -0.00002 0.00105 -0.00328 -0.00228 -3.13059 D3 3.13125 0.00009 -0.00020 0.00487 0.00469 3.13594 D4 0.00375 0.00002 0.00041 0.00001 0.00041 0.00415 D5 -0.00812 -0.00013 -0.00382 -0.00497 -0.00876 -0.01688 D6 3.13916 -0.00016 -0.00305 -0.00693 -0.00997 3.12920 D7 -3.14020 -0.00017 -0.00319 -0.00827 -0.01145 3.13153 D8 0.00709 -0.00020 -0.00241 -0.01023 -0.01266 -0.00557 D9 0.01737 0.00010 0.00551 0.00404 0.00951 0.02688 D10 -3.08809 0.00014 0.01121 0.00293 0.01401 -3.07407 D11 -3.13827 0.00016 0.00490 0.00887 0.01377 -3.12450 D12 0.03946 0.00020 0.01060 0.00775 0.01827 0.05773 D13 -0.02482 -0.00017 -0.00803 -0.00620 -0.01414 -0.03897 D14 3.11994 -0.00030 -0.01514 -0.01076 -0.02579 3.09415 D15 3.07770 -0.00022 -0.01419 -0.00487 -0.01882 3.05888 D16 -0.06072 -0.00035 -0.02130 -0.00943 -0.03046 -0.09119 D17 1.11258 -0.00079 0.01172 -0.00743 0.00440 1.11698 D18 -3.09057 0.00056 0.00933 0.02521 0.03475 -3.05582 D19 -0.93611 0.00008 0.01036 0.01021 0.02055 -0.91556 D20 -1.99079 -0.00073 0.01776 -0.00870 0.00900 -1.98179 D21 0.08925 0.00062 0.01537 0.02394 0.03935 0.12859 D22 2.24370 0.00013 0.01640 0.00894 0.02515 2.26885 D23 0.01629 0.00009 0.00477 0.00285 0.00753 0.02382 D24 -3.13170 0.00012 0.00448 0.00638 0.01081 -3.12089 D25 -3.12824 0.00021 0.01136 0.00707 0.01838 -3.10986 D26 0.00696 0.00024 0.01107 0.01060 0.02166 0.02862 D27 -2.37715 -0.00074 0.00263 -0.03557 -0.03261 -2.40976 D28 -0.39222 -0.00069 -0.00023 -0.02385 -0.02364 -0.41587 D29 1.75963 -0.00053 0.00179 -0.02813 -0.02647 1.73316 D30 0.76752 -0.00086 -0.00426 -0.03999 -0.04394 0.72358 D31 2.75244 -0.00082 -0.00712 -0.02827 -0.03497 2.71747 D32 -1.37889 -0.00065 -0.00510 -0.03255 -0.03780 -1.41669 D33 0.00041 0.00006 0.00124 0.00277 0.00401 0.00442 D34 3.13630 0.00008 0.00046 0.00472 0.00521 3.14151 D35 -3.13480 0.00003 0.00153 -0.00074 0.00074 -3.13406 D36 0.00109 0.00005 0.00075 0.00122 0.00195 0.00303 D37 0.25698 -0.00062 0.00822 -0.00842 -0.00057 0.25641 D38 -1.78592 0.00078 0.00349 -0.00149 0.00194 -1.78398 D39 2.35224 0.00069 0.00474 0.01988 0.02443 2.37667 D40 0.30934 0.00209 0.00002 0.02681 0.02694 0.33627 D41 -1.92201 -0.00097 0.00709 -0.00078 0.00617 -1.91584 D42 2.31828 0.00043 0.00236 0.00615 0.00868 2.32695 D43 0.85642 0.00095 0.02913 0.04335 0.07201 0.92842 D44 2.94714 0.00071 0.02914 0.05439 0.08333 3.03047 D45 -1.32939 0.00101 0.02703 0.05114 0.07833 -1.25106 D46 -0.75116 -0.00072 -0.03077 -0.02510 -0.05529 -0.80646 D47 1.17630 0.00020 -0.03253 -0.02001 -0.05264 1.12367 Item Value Threshold Converged? Maximum Force 0.005547 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.103635 0.001800 NO RMS Displacement 0.024113 0.001200 NO Predicted change in Energy=-4.127225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.756853 -1.115005 0.070959 2 6 0 -3.377186 -1.120313 0.242938 3 6 0 -2.633156 0.076920 0.165395 4 6 0 -3.306092 1.283663 -0.055916 5 6 0 -4.702243 1.278129 -0.244009 6 6 0 -5.423982 0.090690 -0.184392 7 1 0 -0.780969 -0.632627 -0.599899 8 1 0 -5.319400 -2.045048 0.127701 9 1 0 -2.860674 -2.061155 0.431094 10 6 0 -1.150399 -0.043316 0.275094 11 6 0 -2.623183 2.618886 -0.097111 12 1 0 -5.224081 2.215506 -0.435699 13 1 0 -6.501587 0.095812 -0.330737 14 1 0 -3.202566 3.403155 0.437630 15 16 0 -0.197576 1.527014 0.313645 16 8 0 -1.383962 2.637574 0.617658 17 8 0 0.342655 1.644726 -1.046630 18 1 0 -2.438538 2.956945 -1.137933 19 1 0 -0.872037 -0.613752 1.180070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390354 0.000000 3 C 2.437148 1.411722 0.000000 4 C 2.806138 2.423524 1.399303 0.000000 5 C 2.414390 2.783059 2.427269 1.408774 0.000000 6 C 1.401416 2.416301 2.812694 2.434162 1.390853 7 H 4.060836 2.772824 2.125965 3.216261 4.376532 8 H 1.088420 2.154208 3.423460 3.894540 3.400376 9 H 2.149509 1.089666 2.166501 3.409308 3.872720 10 C 3.767850 2.473770 1.491663 2.552930 3.825085 11 C 4.303805 3.829590 2.555504 1.500294 2.478244 12 H 3.401075 3.872888 3.412881 2.165929 1.089833 13 H 2.161374 3.401463 3.900162 3.420191 2.154771 14 H 4.792080 4.531022 3.385584 2.178659 2.688754 15 S 5.275051 4.138026 2.838450 3.139851 4.545871 16 O 5.075147 4.270254 2.884784 2.445682 3.688027 17 O 5.905091 4.810991 3.575258 3.798057 5.121482 18 H 4.839089 4.405893 3.167189 2.173312 2.956667 19 H 4.071016 2.722240 2.146656 3.324525 4.503075 6 7 8 9 10 6 C 0.000000 7 H 4.717351 0.000000 8 H 2.160953 4.808502 0.000000 9 H 3.402912 2.725584 2.477427 0.000000 10 C 4.300301 1.117757 4.627011 2.649727 0.000000 11 C 3.774104 3.770794 5.391883 4.715738 3.065118 12 H 2.148943 5.280158 4.298701 4.962545 4.711941 13 H 1.087510 5.773088 2.488175 4.299901 5.387170 14 H 4.036586 4.819558 5.853201 5.475000 4.014470 15 S 5.443012 2.416394 6.247182 4.469993 1.837197 16 O 4.842691 3.541224 6.136341 4.928848 2.712761 17 O 6.034283 2.578456 6.859472 5.116496 2.612594 18 H 4.247061 3.990244 5.909410 5.274597 3.557740 19 H 4.803977 1.782397 4.789064 2.571112 1.105380 11 12 13 14 15 11 C 0.000000 12 H 2.653682 0.000000 13 H 4.632764 2.477124 0.000000 14 H 1.112075 2.501947 4.734179 0.000000 15 S 2.691556 5.128478 6.496470 3.544748 0.000000 16 O 1.430704 4.004275 5.792244 1.981374 1.653264 17 O 3.262939 5.629172 7.053743 4.226546 1.468351 18 H 1.109814 2.966835 5.034483 1.806997 3.028810 19 H 3.891999 5.436515 5.871785 4.702991 2.405923 16 17 18 19 16 O 0.000000 17 O 2.595537 0.000000 18 H 2.072734 3.076571 0.000000 19 H 3.339086 3.396232 4.536181 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.022217 -0.890133 -0.015655 2 6 0 -1.761187 -1.459534 0.120987 3 6 0 -0.598636 -0.659019 0.096293 4 6 0 -0.729607 0.727875 -0.035703 5 6 0 -2.010072 1.295025 -0.188657 6 6 0 -3.148258 0.495677 -0.181828 7 1 0 0.812925 -2.000819 -0.756231 8 1 0 -3.911181 -1.517959 -0.000348 9 1 0 -1.666549 -2.538574 0.239680 10 6 0 0.710660 -1.370757 0.161345 11 6 0 0.432403 1.676643 -0.014362 12 1 0 -2.110977 2.373264 -0.310950 13 1 0 -4.132797 0.942084 -0.300489 14 1 0 0.216573 2.591072 0.580572 15 16 0 2.214240 -0.320595 0.269500 16 8 0 1.573953 1.150392 0.668892 17 8 0 2.757533 -0.341745 -1.094479 18 1 0 0.738349 1.978802 -1.037487 19 1 0 0.735413 -2.062186 1.023423 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2959343 0.6962966 0.5747751 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 341.0766415887 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004590 0.000625 0.000211 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769335204446E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9978 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 -0.000445526 -0.000332589 -0.000015750 2 6 0.000704520 -0.000707789 0.000173571 3 6 0.004132540 -0.001512605 -0.000492886 4 6 -0.002799385 0.001765224 0.000302069 5 6 0.000069867 0.000383971 0.000752995 6 6 -0.000533585 -0.000158703 -0.000021556 7 1 0.000161301 0.000492649 0.002134071 8 1 -0.000136506 -0.000316311 0.000112266 9 1 -0.000188593 0.000203021 -0.000104826 10 6 -0.001617286 0.002118884 -0.002102523 11 6 0.003140172 0.001129351 -0.000684560 12 1 0.000076837 0.000116843 0.000061063 13 1 -0.000465890 0.000019501 -0.000165670 14 1 -0.000359706 -0.000160369 -0.000280689 15 16 0.004737718 -0.006808401 -0.002903313 16 8 -0.005406373 0.003517692 0.000836153 17 8 -0.002171075 0.001357488 0.002197340 18 1 0.000700885 -0.000822695 0.000058921 19 1 0.000400083 -0.000285163 0.000143325 ------------------------------------------------------------------- Cartesian Forces: Max 0.006808401 RMS 0.001845068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004544937 RMS 0.000842268 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -5.97D-04 DEPred=-4.13D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 4.0455D+00 6.2442D-01 Trust test= 1.45D+00 RLast= 2.08D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.01392 0.01822 0.01848 0.02018 Eigenvalues --- 0.02039 0.02123 0.02154 0.02204 0.02290 Eigenvalues --- 0.03608 0.04306 0.06552 0.07338 0.07970 Eigenvalues --- 0.08920 0.11551 0.12078 0.12314 0.12751 Eigenvalues --- 0.15413 0.16000 0.16003 0.16019 0.16049 Eigenvalues --- 0.20887 0.21999 0.22333 0.22804 0.24203 Eigenvalues --- 0.24764 0.27341 0.32918 0.33554 0.33657 Eigenvalues --- 0.33680 0.33689 0.33857 0.36483 0.39023 Eigenvalues --- 0.39532 0.40632 0.41667 0.42216 0.43324 Eigenvalues --- 0.45843 0.47973 0.48523 0.57891 0.69029 Eigenvalues --- 0.82169 RFO step: Lambda=-5.06556193D-04 EMin= 4.76270321D-03 Quartic linear search produced a step of 1.03245. Iteration 1 RMS(Cart)= 0.03444606 RMS(Int)= 0.00124249 Iteration 2 RMS(Cart)= 0.00127331 RMS(Int)= 0.00045293 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00045293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62739 0.00106 -0.00016 0.00278 0.00273 2.63012 R2 2.64829 0.00083 -0.00153 0.00213 0.00076 2.64905 R3 2.05682 0.00035 -0.00055 0.00143 0.00088 2.05769 R4 2.66777 0.00069 -0.00026 0.00053 0.00022 2.66799 R5 2.05917 -0.00028 -0.00156 -0.00084 -0.00240 2.05677 R6 2.64430 0.00249 0.00228 0.00536 0.00754 2.65184 R7 2.81883 -0.00166 -0.00210 -0.00464 -0.00637 2.81247 R8 2.66220 0.00027 0.00017 -0.00099 -0.00093 2.66127 R9 2.83515 0.00098 -0.00285 0.00335 0.00018 2.83532 R10 2.62833 0.00096 -0.00096 0.00276 0.00185 2.63018 R11 2.05949 0.00005 -0.00111 0.00042 -0.00069 2.05880 R12 2.05510 0.00048 -0.00005 0.00173 0.00168 2.05678 R13 2.11225 -0.00188 -0.00676 -0.00571 -0.01247 2.09978 R14 3.47180 -0.00222 -0.00234 -0.00465 -0.00662 3.46518 R15 2.08887 0.00037 0.00507 0.00238 0.00745 2.09632 R16 2.10152 -0.00006 -0.00332 -0.00029 -0.00361 2.09791 R17 2.70364 -0.00179 -0.00024 -0.00597 -0.00669 2.69695 R18 2.09724 -0.00019 0.00911 -0.00185 0.00726 2.10451 R19 3.12422 0.00454 0.00925 0.01516 0.02432 3.14854 R20 2.77478 -0.00273 -0.00383 -0.00418 -0.00801 2.76677 A1 2.09232 0.00015 0.00105 0.00034 0.00145 2.09377 A2 2.09805 -0.00014 0.00044 -0.00099 -0.00058 2.09747 A3 2.09279 -0.00001 -0.00147 0.00066 -0.00085 2.09194 A4 2.10942 0.00013 -0.00205 0.00107 -0.00113 2.10829 A5 2.08866 -0.00014 0.00033 -0.00076 -0.00036 2.08830 A6 2.08507 0.00001 0.00177 -0.00031 0.00152 2.08659 A7 2.07898 -0.00044 0.00139 -0.00207 -0.00073 2.07825 A8 2.03923 0.00001 0.00295 0.00141 0.00494 2.04418 A9 2.16419 0.00043 -0.00450 0.00105 -0.00402 2.16018 A10 2.08786 0.00007 -0.00130 0.00152 0.00050 2.08836 A11 2.15669 -0.00083 -0.00543 -0.00690 -0.01365 2.14304 A12 2.03861 0.00076 0.00670 0.00545 0.01314 2.05174 A13 2.10819 0.00014 -0.00060 0.00043 -0.00043 2.10776 A14 2.08822 -0.00020 -0.00072 -0.00137 -0.00196 2.08625 A15 2.08678 0.00006 0.00133 0.00095 0.00240 2.08917 A16 2.08898 -0.00004 0.00111 -0.00096 0.00016 2.08914 A17 2.09471 0.00005 -0.00151 0.00095 -0.00056 2.09415 A18 2.09949 -0.00001 0.00040 0.00001 0.00041 2.09989 A19 1.88964 0.00018 0.00770 0.00634 0.01370 1.90333 A20 2.03552 0.00048 0.00393 0.00282 0.00602 2.04154 A21 1.93064 0.00030 0.00111 0.00000 0.00131 1.93195 A22 1.87094 -0.00015 0.01755 -0.00086 0.01648 1.88742 A23 1.86041 -0.00043 -0.01811 -0.00604 -0.02403 1.83638 A24 1.86848 -0.00047 -0.01371 -0.00321 -0.01672 1.85176 A25 1.95766 -0.00044 0.01151 -0.00492 0.00727 1.96493 A26 1.97379 0.00000 -0.01667 0.00015 -0.01867 1.95512 A27 1.95258 -0.00003 -0.00034 -0.00101 -0.00095 1.95163 A28 1.77401 -0.00014 0.00972 -0.00097 0.00971 1.78372 A29 1.89950 0.00041 -0.01116 0.00637 -0.00497 1.89453 A30 1.89700 0.00023 0.00758 0.00077 0.00881 1.90581 A31 1.77813 0.00011 -0.01807 0.00180 -0.01746 1.76067 A32 1.81305 0.00116 0.01044 0.00795 0.01811 1.83116 A33 1.96115 -0.00173 0.00043 -0.02128 -0.02036 1.94079 A34 2.11872 -0.00082 -0.01449 -0.01164 -0.02847 2.09025 D1 0.00119 0.00005 0.00206 -0.00020 0.00184 0.00303 D2 -3.13059 0.00006 -0.00236 -0.00069 -0.00310 -3.13369 D3 3.13594 0.00003 0.00484 0.00114 0.00599 -3.14126 D4 0.00415 0.00004 0.00042 0.00065 0.00105 0.00520 D5 -0.01688 -0.00004 -0.00905 0.00345 -0.00558 -0.02246 D6 3.12920 -0.00007 -0.01029 0.00161 -0.00866 3.12054 D7 3.13153 -0.00002 -0.01182 0.00211 -0.00972 3.12182 D8 -0.00557 -0.00005 -0.01307 0.00028 -0.01280 -0.01837 D9 0.02688 -0.00003 0.00982 -0.00695 0.00284 0.02972 D10 -3.07407 0.00007 0.01447 -0.01700 -0.00264 -3.07671 D11 -3.12450 -0.00004 0.01422 -0.00646 0.00776 -3.11674 D12 0.05773 0.00005 0.01887 -0.01651 0.00229 0.06002 D13 -0.03897 -0.00002 -0.01460 0.01068 -0.00384 -0.04281 D14 3.09415 0.00011 -0.02663 0.02055 -0.00598 3.08817 D15 3.05888 -0.00013 -0.01943 0.02150 0.00224 3.06113 D16 -0.09119 0.00000 -0.03145 0.03137 0.00011 -0.09107 D17 1.11698 -0.00012 0.00454 0.00195 0.00651 1.12348 D18 -3.05582 0.00015 0.03587 0.00770 0.04374 -3.01208 D19 -0.91556 0.00013 0.02122 0.00552 0.02676 -0.88880 D20 -1.98179 0.00000 0.00929 -0.00857 0.00065 -1.98114 D21 0.12859 0.00027 0.04063 -0.00281 0.03789 0.16649 D22 2.26885 0.00025 0.02597 -0.00500 0.02091 2.28976 D23 0.02382 0.00004 0.00778 -0.00754 0.00014 0.02397 D24 -3.12089 0.00002 0.01116 -0.00604 0.00505 -3.11584 D25 -3.10986 -0.00007 0.01898 -0.01670 0.00229 -3.10757 D26 0.02862 -0.00009 0.02236 -0.01520 0.00719 0.03581 D27 -2.40976 -0.00065 -0.03367 -0.04201 -0.07529 -2.48505 D28 -0.41587 -0.00111 -0.02441 -0.04633 -0.07036 -0.48622 D29 1.73316 -0.00083 -0.02733 -0.04597 -0.07345 1.65971 D30 0.72358 -0.00053 -0.04537 -0.03241 -0.07743 0.64614 D31 2.71747 -0.00099 -0.03611 -0.03673 -0.07250 2.64497 D32 -1.41669 -0.00071 -0.03903 -0.03637 -0.07559 -1.49228 D33 0.00442 -0.00001 0.00414 0.00041 0.00457 0.00899 D34 3.14151 0.00002 0.00538 0.00226 0.00766 -3.13401 D35 -3.13406 0.00001 0.00077 -0.00108 -0.00033 -3.13439 D36 0.00303 0.00004 0.00201 0.00077 0.00276 0.00580 D37 0.25641 -0.00028 -0.00059 -0.00996 -0.01077 0.24564 D38 -1.78398 0.00114 0.00200 0.00972 0.01181 -1.77217 D39 2.37667 0.00015 0.02522 -0.00048 0.02475 2.40141 D40 0.33627 0.00157 0.02781 0.01920 0.04733 0.38361 D41 -1.91584 -0.00064 0.00637 -0.00935 -0.00314 -1.91898 D42 2.32695 0.00078 0.00896 0.01032 0.01945 2.34640 D43 0.92842 0.00057 0.07434 0.02527 0.09921 1.02763 D44 3.03047 -0.00003 0.08603 0.01889 0.10459 3.13505 D45 -1.25106 0.00044 0.08088 0.02589 0.10705 -1.14401 D46 -0.80646 -0.00037 -0.05709 0.00125 -0.05507 -0.86153 D47 1.12367 0.00036 -0.05434 0.00321 -0.05072 1.07295 Item Value Threshold Converged? Maximum Force 0.004545 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.149792 0.001800 NO RMS Displacement 0.034787 0.001200 NO Predicted change in Energy=-4.852176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.762096 -1.114317 0.083981 2 6 0 -3.379230 -1.123034 0.241188 3 6 0 -2.633927 0.072655 0.150979 4 6 0 -3.310244 1.283169 -0.064642 5 6 0 -4.707745 1.279139 -0.238530 6 6 0 -5.430200 0.091422 -0.170816 7 1 0 -0.777127 -0.623999 -0.621255 8 1 0 -5.326995 -2.042428 0.155858 9 1 0 -2.864875 -2.063150 0.431514 10 6 0 -1.153178 -0.041896 0.247314 11 6 0 -2.609281 2.609061 -0.107409 12 1 0 -5.227823 2.217145 -0.429850 13 1 0 -6.509222 0.095849 -0.313320 14 1 0 -3.202682 3.420394 0.363845 15 16 0 -0.202253 1.523184 0.340531 16 8 0 -1.418488 2.610405 0.679236 17 8 0 0.326446 1.723992 -1.009941 18 1 0 -2.359946 2.912044 -1.149649 19 1 0 -0.862965 -0.631831 1.140820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391800 0.000000 3 C 2.437723 1.411838 0.000000 4 C 2.806761 2.426542 1.403296 0.000000 5 C 2.415699 2.786668 2.430646 1.408284 0.000000 6 C 1.401818 2.418911 2.814791 2.434287 1.391833 7 H 4.076487 2.786357 2.128234 3.219284 4.383854 8 H 1.088883 2.155540 3.424356 3.895575 3.401738 9 H 2.149537 1.088395 2.166495 3.412092 3.875052 10 C 3.768428 2.474713 1.488295 2.550695 3.823104 11 C 4.305205 3.826601 2.549652 1.500389 2.487858 12 H 3.402876 3.876130 3.415332 2.163977 1.089467 13 H 2.162129 3.404409 3.903078 3.421262 2.156638 14 H 4.803510 4.548512 3.402374 2.182408 2.685711 15 S 5.273936 4.135883 2.837782 3.143466 4.549102 16 O 5.040595 4.239689 2.862957 2.427684 3.665211 17 O 5.928400 4.837657 3.583079 3.783309 5.112343 18 H 4.848067 4.388077 3.135096 2.175670 3.001446 19 H 4.068529 2.717022 2.147649 3.333097 4.509628 6 7 8 9 10 6 C 0.000000 7 H 4.729251 0.000000 8 H 2.161176 4.828783 0.000000 9 H 3.403803 2.745573 2.477589 0.000000 10 C 4.299480 1.111157 4.629389 2.655053 0.000000 11 C 3.781549 3.751466 5.393666 4.710129 3.045264 12 H 2.150989 5.283695 4.300797 4.964514 4.707924 13 H 1.088400 5.785319 2.487974 4.300851 5.387067 14 H 4.041009 4.817765 5.865014 5.494356 4.025109 15 S 5.444526 2.421964 6.245853 4.467620 1.833692 16 O 4.812660 3.544572 6.099115 4.898522 2.700305 17 O 6.042218 2.623359 6.892489 5.157981 2.624565 18 H 4.282579 3.910002 5.920686 5.244767 3.483325 19 H 4.806571 1.764182 4.784088 2.561140 1.109324 11 12 13 14 15 11 C 0.000000 12 H 2.667270 0.000000 13 H 4.644155 2.481020 0.000000 14 H 1.110166 2.485750 4.737548 0.000000 15 S 2.678351 5.131415 6.499436 3.550004 0.000000 16 O 1.427165 3.986948 5.764003 1.984667 1.666133 17 O 3.196310 5.606211 7.061337 4.149676 1.464111 18 H 1.113656 3.037386 5.083984 1.805351 2.967357 19 H 3.887296 5.443864 5.875735 4.743258 2.391881 16 17 18 19 16 O 0.000000 17 O 2.585313 0.000000 18 H 2.078979 2.940695 0.000000 19 H 3.321710 3.404464 4.477304 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.026218 -0.880522 -0.005468 2 6 0 -1.765407 -1.458689 0.109371 3 6 0 -0.599350 -0.663648 0.070526 4 6 0 -0.726969 0.728635 -0.049899 5 6 0 -2.006369 1.302238 -0.181723 6 6 0 -3.148364 0.506762 -0.165517 7 1 0 0.813263 -1.997392 -0.798400 8 1 0 -3.918878 -1.503279 0.026127 9 1 0 -1.676192 -2.537129 0.226037 10 6 0 0.707842 -1.373771 0.115194 11 6 0 0.451498 1.657109 -0.032080 12 1 0 -2.101673 2.381137 -0.299341 13 1 0 -4.133161 0.957084 -0.275061 14 1 0 0.239426 2.604868 0.505739 15 16 0 2.212147 -0.337592 0.275888 16 8 0 1.542390 1.122804 0.717101 17 8 0 2.773506 -0.276059 -1.074931 18 1 0 0.799727 1.903776 -1.060730 19 1 0 0.735989 -2.090244 0.961642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3148546 0.6961010 0.5759139 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 341.3014204480 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006008 0.001017 0.000491 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775435658797E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9977 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 -0.000307627 0.000399866 0.000093476 2 6 0.000001821 0.000782337 0.000162109 3 6 0.000265603 0.000178686 -0.001071305 4 6 -0.002636151 -0.001154716 0.000434162 5 6 0.001225790 0.000118315 0.000408955 6 6 -0.000046824 -0.000696354 -0.000101859 7 1 0.000366568 0.000230570 -0.001163829 8 1 0.000100975 -0.000115799 -0.000131769 9 1 0.000076096 -0.000214261 -0.000217109 10 6 0.001499090 0.000157957 0.002113493 11 6 0.001540103 0.000857978 -0.003449991 12 1 -0.000180596 0.000128228 0.000224194 13 1 0.000047925 0.000124405 0.000153240 14 1 -0.000490997 0.000023396 0.000303156 15 16 0.000774418 -0.003845867 0.000553703 16 8 -0.001107118 0.003178511 0.001195598 17 8 -0.000677091 0.000915424 -0.001068722 18 1 0.000286284 -0.001107365 0.001557761 19 1 -0.000738267 0.000038689 0.000004738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003845867 RMS 0.001123004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002081411 RMS 0.000522241 Search for a local minimum. Step number 11 out of a maximum of 111 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 9 10 11 DE= -6.10D-04 DEPred=-4.85D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 4.0455D+00 8.7442D-01 Trust test= 1.26D+00 RLast= 2.91D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00435 0.01129 0.01830 0.01854 0.02021 Eigenvalues --- 0.02050 0.02123 0.02154 0.02204 0.02290 Eigenvalues --- 0.03689 0.04770 0.06683 0.07372 0.07983 Eigenvalues --- 0.08651 0.11582 0.12153 0.12511 0.12821 Eigenvalues --- 0.14947 0.16000 0.16006 0.16027 0.16041 Eigenvalues --- 0.21573 0.22003 0.22241 0.22748 0.24277 Eigenvalues --- 0.24741 0.27454 0.33533 0.33614 0.33670 Eigenvalues --- 0.33680 0.33728 0.33882 0.36018 0.38879 Eigenvalues --- 0.39420 0.40382 0.41889 0.42170 0.43319 Eigenvalues --- 0.46974 0.47976 0.48561 0.58251 0.68614 Eigenvalues --- 0.83349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-6.97924099D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42067 -0.42067 Iteration 1 RMS(Cart)= 0.02574373 RMS(Int)= 0.00061988 Iteration 2 RMS(Cart)= 0.00063828 RMS(Int)= 0.00026318 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00026318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63012 0.00001 0.00115 -0.00020 0.00102 2.63114 R2 2.64905 -0.00046 0.00032 -0.00191 -0.00149 2.64756 R3 2.05769 0.00004 0.00037 -0.00011 0.00025 2.05795 R4 2.66799 -0.00041 0.00009 -0.00109 -0.00102 2.66696 R5 2.05677 0.00018 -0.00101 0.00048 -0.00053 2.05624 R6 2.65184 0.00006 0.00317 -0.00051 0.00260 2.65445 R7 2.81247 0.00041 -0.00268 0.00108 -0.00136 2.81111 R8 2.66127 -0.00092 -0.00039 -0.00238 -0.00283 2.65844 R9 2.83532 0.00128 0.00008 0.00235 0.00220 2.83752 R10 2.63018 0.00024 0.00078 0.00020 0.00100 2.63119 R11 2.05880 0.00016 -0.00029 0.00036 0.00007 2.05887 R12 2.05678 -0.00007 0.00071 -0.00042 0.00029 2.05706 R13 2.09978 0.00091 -0.00525 0.00259 -0.00266 2.09712 R14 3.46518 -0.00112 -0.00279 -0.00116 -0.00370 3.46148 R15 2.09632 -0.00021 0.00314 -0.00053 0.00260 2.09892 R16 2.09791 0.00041 -0.00152 0.00125 -0.00027 2.09764 R17 2.69695 0.00034 -0.00281 0.00229 -0.00080 2.69615 R18 2.10451 -0.00170 0.00305 -0.00355 -0.00050 2.10401 R19 3.14854 0.00208 0.01023 0.00564 0.01580 3.16433 R20 2.76677 0.00087 -0.00337 0.00121 -0.00216 2.76461 A1 2.09377 -0.00006 0.00061 0.00000 0.00065 2.09442 A2 2.09747 -0.00010 -0.00024 -0.00057 -0.00084 2.09663 A3 2.09194 0.00015 -0.00036 0.00058 0.00019 2.09213 A4 2.10829 0.00022 -0.00047 0.00075 0.00019 2.10848 A5 2.08830 -0.00016 -0.00015 -0.00079 -0.00090 2.08739 A6 2.08659 -0.00007 0.00064 0.00004 0.00072 2.08730 A7 2.07825 -0.00035 -0.00031 -0.00131 -0.00165 2.07661 A8 2.04418 -0.00015 0.00208 0.00029 0.00271 2.04689 A9 2.16018 0.00049 -0.00169 0.00119 -0.00085 2.15933 A10 2.08836 0.00028 0.00021 0.00124 0.00165 2.09001 A11 2.14304 -0.00050 -0.00574 -0.00377 -0.01033 2.13270 A12 2.05174 0.00022 0.00553 0.00254 0.00870 2.06044 A13 2.10776 0.00003 -0.00018 -0.00009 -0.00043 2.10733 A14 2.08625 0.00007 -0.00083 0.00065 -0.00010 2.08615 A15 2.08917 -0.00010 0.00101 -0.00055 0.00053 2.08970 A16 2.08914 -0.00012 0.00007 -0.00031 -0.00023 2.08891 A17 2.09415 0.00017 -0.00024 0.00063 0.00039 2.09454 A18 2.09989 -0.00004 0.00017 -0.00033 -0.00016 2.09973 A19 1.90333 -0.00012 0.00576 0.00032 0.00596 1.90929 A20 2.04154 -0.00028 0.00253 -0.00176 0.00051 2.04205 A21 1.93195 -0.00010 0.00055 -0.00197 -0.00130 1.93064 A22 1.88742 -0.00029 0.00693 -0.00365 0.00319 1.89061 A23 1.83638 0.00036 -0.01011 0.00317 -0.00691 1.82947 A24 1.85176 0.00050 -0.00704 0.00444 -0.00249 1.84927 A25 1.96493 -0.00033 0.00306 -0.00159 0.00188 1.96681 A26 1.95512 0.00046 -0.00785 -0.00221 -0.01147 1.94365 A27 1.95163 -0.00029 -0.00040 -0.00094 -0.00109 1.95054 A28 1.78372 -0.00042 0.00408 0.00064 0.00522 1.78895 A29 1.89453 0.00054 -0.00209 0.00425 0.00205 1.89658 A30 1.90581 0.00005 0.00371 0.00021 0.00428 1.91010 A31 1.76067 0.00097 -0.00735 0.00251 -0.00546 1.75521 A32 1.83116 -0.00010 0.00762 -0.00040 0.00695 1.83812 A33 1.94079 -0.00110 -0.00857 -0.01080 -0.01910 1.92169 A34 2.09025 -0.00148 -0.01198 -0.01233 -0.02545 2.06480 D1 0.00303 0.00002 0.00077 -0.00156 -0.00079 0.00224 D2 -3.13369 0.00010 -0.00130 0.00034 -0.00097 -3.13466 D3 -3.14126 -0.00004 0.00252 -0.00152 0.00100 -3.14026 D4 0.00520 0.00004 0.00044 0.00038 0.00082 0.00602 D5 -0.02246 0.00008 -0.00235 0.00421 0.00187 -0.02060 D6 3.12054 0.00008 -0.00364 0.00514 0.00150 3.12204 D7 3.12182 0.00014 -0.00409 0.00417 0.00008 3.12190 D8 -0.01837 0.00014 -0.00538 0.00510 -0.00028 -0.01865 D9 0.02972 -0.00014 0.00119 -0.00441 -0.00322 0.02650 D10 -3.07671 -0.00001 -0.00111 -0.00949 -0.01061 -3.08732 D11 -3.11674 -0.00022 0.00326 -0.00631 -0.00305 -3.11979 D12 0.06002 -0.00009 0.00096 -0.01140 -0.01044 0.04958 D13 -0.04281 0.00013 -0.00162 0.00763 0.00603 -0.03678 D14 3.08817 0.00038 -0.00251 0.00979 0.00724 3.09541 D15 3.06113 -0.00002 0.00094 0.01305 0.01400 3.07513 D16 -0.09107 0.00023 0.00005 0.01520 0.01522 -0.07586 D17 1.12348 0.00052 0.00274 0.01113 0.01385 1.13733 D18 -3.01208 -0.00017 0.01840 0.00517 0.02355 -2.98853 D19 -0.88880 0.00021 0.01126 0.00822 0.01947 -0.86933 D20 -1.98114 0.00068 0.00028 0.00584 0.00609 -1.97505 D21 0.16649 -0.00002 0.01594 -0.00011 0.01578 0.18227 D22 2.28976 0.00036 0.00880 0.00293 0.01171 2.30147 D23 0.02397 -0.00002 0.00006 -0.00505 -0.00501 0.01896 D24 -3.11584 -0.00011 0.00212 -0.00775 -0.00565 -3.12149 D25 -3.10757 -0.00026 0.00096 -0.00705 -0.00606 -3.11362 D26 0.03581 -0.00034 0.00303 -0.00975 -0.00670 0.02911 D27 -2.48505 -0.00056 -0.03167 -0.02697 -0.05843 -2.54348 D28 -0.48622 -0.00100 -0.02960 -0.02860 -0.05806 -0.54428 D29 1.65971 -0.00081 -0.03090 -0.03066 -0.06169 1.59803 D30 0.64614 -0.00031 -0.03257 -0.02486 -0.05728 0.58887 D31 2.64497 -0.00075 -0.03050 -0.02649 -0.05690 2.58807 D32 -1.49228 -0.00057 -0.03180 -0.02856 -0.06053 -1.55281 D33 0.00899 -0.00008 0.00192 -0.00090 0.00103 0.01002 D34 -3.13401 -0.00008 0.00322 -0.00183 0.00140 -3.13261 D35 -3.13439 0.00001 -0.00014 0.00181 0.00167 -3.13271 D36 0.00580 0.00001 0.00116 0.00088 0.00204 0.00784 D37 0.24564 0.00021 -0.00453 -0.00126 -0.00579 0.23985 D38 -1.77217 0.00106 0.00497 0.00967 0.01478 -1.75739 D39 2.40141 -0.00039 0.01041 -0.00513 0.00525 2.40667 D40 0.38361 0.00046 0.01991 0.00580 0.02583 0.40943 D41 -1.91898 0.00013 -0.00132 -0.00104 -0.00241 -1.92139 D42 2.34640 0.00098 0.00818 0.00989 0.01817 2.36457 D43 1.02763 -0.00006 0.04174 0.02085 0.06232 1.08995 D44 3.13505 -0.00048 0.04400 0.01826 0.06200 -3.08613 D45 -1.14401 -0.00005 0.04503 0.02346 0.06861 -1.07540 D46 -0.86153 0.00021 -0.02317 -0.00638 -0.02902 -0.89055 D47 1.07295 0.00019 -0.02134 -0.00942 -0.03041 1.04254 Item Value Threshold Converged? Maximum Force 0.002081 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.120388 0.001800 NO RMS Displacement 0.025909 0.001200 NO Predicted change in Energy=-1.702151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.764758 -1.113590 0.088281 2 6 0 -3.380085 -1.124238 0.233810 3 6 0 -2.634300 0.070275 0.140538 4 6 0 -3.313204 1.281784 -0.070271 5 6 0 -4.711040 1.280236 -0.228684 6 6 0 -5.434170 0.092563 -0.156597 7 1 0 -0.769446 -0.611101 -0.633326 8 1 0 -5.329450 -2.041714 0.163563 9 1 0 -2.866198 -2.065627 0.417381 10 6 0 -1.154053 -0.040832 0.237544 11 6 0 -2.598003 2.601024 -0.122730 12 1 0 -5.231837 2.219717 -0.410806 13 1 0 -6.514680 0.098471 -0.288534 14 1 0 -3.200549 3.431852 0.300139 15 16 0 -0.209232 1.523285 0.364436 16 8 0 -1.443054 2.599741 0.714935 17 8 0 0.308331 1.772359 -0.981061 18 1 0 -2.301693 2.868802 -1.162026 19 1 0 -0.864411 -0.645203 1.123265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392340 0.000000 3 C 2.437851 1.411297 0.000000 4 C 2.805345 2.426084 1.404672 0.000000 5 C 2.415316 2.786905 2.431703 1.406784 0.000000 6 C 1.401029 2.419150 2.815680 2.433144 1.392365 7 H 4.090933 2.798334 2.130920 3.220365 4.390565 8 H 1.089018 2.155625 3.424159 3.894299 3.401712 9 H 2.149235 1.088114 2.166218 3.412152 3.875003 10 C 3.769652 2.475682 1.487578 2.550686 3.822924 11 C 4.305543 3.823134 2.544664 1.501552 2.494120 12 H 3.402673 3.876409 3.416325 2.162598 1.089505 13 H 2.161783 3.404930 3.904132 3.420134 2.157143 14 H 4.811722 4.560109 3.412668 2.184648 2.681546 15 S 5.270881 4.132887 2.835899 3.143555 4.547213 16 O 5.021477 4.225115 2.854329 2.418889 3.648458 17 O 5.933669 4.844647 3.579686 3.766394 5.099250 18 H 4.846587 4.365280 3.104683 2.175710 3.033089 19 H 4.062424 2.710945 2.147130 3.336824 4.509062 6 7 8 9 10 6 C 0.000000 7 H 4.741525 0.000000 8 H 2.160697 4.845135 0.000000 9 H 3.403192 2.759711 2.476410 0.000000 10 C 4.300295 1.109750 4.630653 2.657740 0.000000 11 C 3.786471 3.731230 5.394236 4.705453 3.032193 12 H 2.151823 5.289232 4.301072 4.964505 4.707309 13 H 1.088552 5.799146 2.487881 4.300355 5.388180 14 H 4.043330 4.809063 5.874589 5.508885 4.031327 15 S 5.442280 2.421770 6.242292 4.465710 1.831734 16 O 4.793174 3.546979 6.078749 4.886670 2.698897 17 O 6.039683 2.638826 6.902311 5.173338 2.628922 18 H 4.304742 3.838884 5.919263 5.211698 3.426638 19 H 4.802608 1.759487 4.775757 2.554023 1.110702 11 12 13 14 15 11 C 0.000000 12 H 2.676838 0.000000 13 H 4.650873 2.481999 0.000000 14 H 1.110024 2.469989 4.737238 0.000000 15 S 2.665536 5.129578 6.497318 3.548907 0.000000 16 O 1.426742 3.970716 5.743230 1.988279 1.674492 17 O 3.141687 5.587377 7.059389 4.087496 1.462967 18 H 1.113392 3.093766 5.117322 1.806349 2.918714 19 H 3.885336 5.443854 5.871266 4.770477 2.389021 16 17 18 19 16 O 0.000000 17 O 2.574551 0.000000 18 H 2.081499 2.836751 0.000000 19 H 3.321328 3.412934 4.431317 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.027980 -0.872517 -0.001452 2 6 0 -1.767971 -1.456850 0.096238 3 6 0 -0.599423 -0.666718 0.052150 4 6 0 -0.724651 0.727862 -0.059958 5 6 0 -2.001730 1.307365 -0.170810 6 6 0 -3.146923 0.515720 -0.148197 7 1 0 0.819441 -1.992623 -0.825132 8 1 0 -3.922432 -1.492661 0.035108 9 1 0 -1.683010 -2.536323 0.203525 10 6 0 0.706453 -1.378047 0.091969 11 6 0 0.467219 1.641139 -0.054555 12 1 0 -2.093769 2.387814 -0.276538 13 1 0 -4.131236 0.970804 -0.242906 14 1 0 0.259459 2.613345 0.439212 15 16 0 2.208986 -0.348057 0.283714 16 8 0 1.525216 1.110181 0.741886 17 8 0 2.775776 -0.237407 -1.060450 18 1 0 0.841434 1.837416 -1.084643 19 1 0 0.728451 -2.108776 0.928157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3267944 0.6970847 0.5772758 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 341.5260813378 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003253 0.000517 0.000601 Ang= -0.38 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) = -0.777856318489E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9977 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 -0.000282619 0.000133943 0.000158133 2 6 0.000187927 0.000817541 0.000135127 3 6 -0.000968032 0.000307716 -0.000927803 4 6 -0.001360086 -0.001326026 0.000297143 5 6 0.001067563 0.000427118 0.000229401 6 6 -0.000253232 -0.000566390 -0.000164905 7 1 0.000183227 0.000193416 -0.001933520 8 1 0.000131995 -0.000085447 -0.000187610 9 1 0.000153284 -0.000308526 -0.000161218 10 6 0.002308102 -0.000642469 0.002900589 11 6 0.000039615 0.000547770 -0.003041609 12 1 -0.000219344 0.000088069 0.000160239 13 1 0.000124899 0.000150963 0.000200146 14 1 -0.000214525 -0.000053181 0.000222489 15 16 -0.000772882 -0.002169100 0.002271828 16 8 0.000602975 0.002263776 0.000878146 17 8 0.000177143 0.000670958 -0.002345198 18 1 0.000067745 -0.000693651 0.001418113 19 1 -0.000973754 0.000243522 -0.000109491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041609 RMS 0.001046468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002333790 RMS 0.000494362 Search for a local minimum. Step number 12 out of a maximum of 111 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 10 11 12 DE= -2.42D-04 DEPred=-1.70D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 4.0455D+00 6.0455D-01 Trust test= 1.42D+00 RLast= 2.02D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00424 0.00913 0.01834 0.01864 0.02024 Eigenvalues --- 0.02047 0.02123 0.02155 0.02205 0.02291 Eigenvalues --- 0.03718 0.04923 0.06868 0.07357 0.08069 Eigenvalues --- 0.08298 0.11328 0.11994 0.12328 0.12967 Eigenvalues --- 0.14996 0.16000 0.16007 0.16031 0.16041 Eigenvalues --- 0.20949 0.22006 0.22155 0.22757 0.24107 Eigenvalues --- 0.24718 0.27584 0.33559 0.33656 0.33679 Eigenvalues --- 0.33686 0.33848 0.34582 0.36056 0.38728 Eigenvalues --- 0.39370 0.40267 0.41898 0.42091 0.42805 Eigenvalues --- 0.46789 0.48041 0.48524 0.58272 0.68283 Eigenvalues --- 0.85631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.32124362D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.65524 -2.43966 0.78442 Iteration 1 RMS(Cart)= 0.02436902 RMS(Int)= 0.00039981 Iteration 2 RMS(Cart)= 0.00034851 RMS(Int)= 0.00029716 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63114 0.00007 -0.00045 0.00182 0.00132 2.63246 R2 2.64756 -0.00016 -0.00306 0.00238 -0.00075 2.64681 R3 2.05795 -0.00001 -0.00026 0.00043 0.00016 2.05811 R4 2.66696 -0.00050 -0.00187 0.00009 -0.00176 2.66521 R5 2.05624 0.00031 0.00101 0.00014 0.00114 2.05738 R6 2.65445 -0.00026 -0.00161 0.00269 0.00101 2.65546 R7 2.81111 0.00094 0.00275 -0.00081 0.00163 2.81274 R8 2.65844 -0.00068 -0.00396 0.00098 -0.00293 2.65550 R9 2.83752 0.00092 0.00350 0.00038 0.00405 2.84158 R10 2.63119 0.00034 0.00021 0.00200 0.00219 2.63338 R11 2.05887 0.00015 0.00066 0.00004 0.00070 2.05957 R12 2.05706 -0.00015 -0.00084 0.00049 -0.00035 2.05671 R13 2.09712 0.00148 0.00538 -0.00046 0.00492 2.10205 R14 3.46148 -0.00048 -0.00093 -0.00139 -0.00254 3.45894 R15 2.09892 -0.00047 -0.00154 -0.00095 -0.00249 2.09643 R16 2.09764 0.00016 0.00239 -0.00159 0.00080 2.09844 R17 2.69615 0.00107 0.00392 0.00050 0.00485 2.70100 R18 2.10401 -0.00147 -0.00652 0.00081 -0.00571 2.09829 R19 3.16433 0.00089 0.00707 0.00536 0.01255 3.17688 R20 2.76461 0.00233 0.00270 0.00124 0.00394 2.76855 A1 2.09442 -0.00011 -0.00005 0.00002 -0.00010 2.09432 A2 2.09663 -0.00007 -0.00094 -0.00060 -0.00150 2.09513 A3 2.09213 0.00018 0.00099 0.00058 0.00161 2.09374 A4 2.10848 0.00012 0.00120 -0.00045 0.00077 2.10925 A5 2.08739 -0.00008 -0.00122 0.00009 -0.00114 2.08625 A6 2.08730 -0.00004 -0.00001 0.00037 0.00036 2.08766 A7 2.07661 -0.00006 -0.00215 0.00105 -0.00112 2.07549 A8 2.04689 -0.00023 0.00061 -0.00119 -0.00083 2.04606 A9 2.15933 0.00029 0.00175 0.00029 0.00221 2.16154 A10 2.09001 0.00023 0.00234 -0.00033 0.00179 2.09180 A11 2.13270 -0.00015 -0.00640 0.00126 -0.00445 2.12826 A12 2.06044 -0.00008 0.00409 -0.00091 0.00268 2.06312 A13 2.10733 -0.00006 -0.00037 -0.00018 -0.00047 2.10686 A14 2.08615 0.00018 0.00137 0.00042 0.00176 2.08791 A15 2.08970 -0.00012 -0.00100 -0.00025 -0.00129 2.08841 A16 2.08891 -0.00011 -0.00050 0.00014 -0.00040 2.08852 A17 2.09454 0.00018 0.00109 0.00061 0.00172 2.09626 A18 2.09973 -0.00008 -0.00059 -0.00076 -0.00132 2.09840 A19 1.90929 -0.00026 -0.00087 -0.00107 -0.00165 1.90764 A20 2.04205 -0.00038 -0.00388 0.00229 -0.00127 2.04078 A21 1.93064 -0.00028 -0.00319 -0.00255 -0.00589 1.92476 A22 1.89061 -0.00020 -0.00765 0.00002 -0.00748 1.88314 A23 1.82947 0.00059 0.00740 0.00152 0.00885 1.83832 A24 1.84927 0.00066 0.00899 -0.00019 0.00878 1.85804 A25 1.96681 -0.00006 -0.00259 0.00051 -0.00250 1.96430 A26 1.94365 0.00037 -0.00435 0.00258 -0.00037 1.94327 A27 1.95054 -0.00025 -0.00107 -0.00129 -0.00263 1.94790 A28 1.78895 -0.00035 0.00103 0.00042 0.00081 1.78976 A29 1.89658 0.00034 0.00728 0.00002 0.00743 1.90401 A30 1.91010 -0.00005 0.00018 -0.00221 -0.00231 1.90779 A31 1.75521 0.00096 0.00466 0.00364 0.00913 1.76434 A32 1.83812 -0.00055 -0.00270 -0.00066 -0.00300 1.83511 A33 1.92169 -0.00062 -0.01564 -0.00674 -0.02281 1.89888 A34 2.06480 -0.00108 -0.01980 0.00431 -0.01392 2.05087 D1 0.00224 0.00000 -0.00275 -0.00137 -0.00409 -0.00185 D2 -3.13466 0.00006 0.00083 -0.00280 -0.00191 -3.13657 D3 -3.14026 -0.00006 -0.00304 -0.00116 -0.00421 3.13871 D4 0.00602 0.00000 0.00054 -0.00260 -0.00204 0.00399 D5 -0.02060 0.00011 0.00747 0.00348 0.01092 -0.00968 D6 3.12204 0.00010 0.00928 0.00254 0.01179 3.13383 D7 3.12190 0.00017 0.00776 0.00328 0.01105 3.13295 D8 -0.01865 0.00016 0.00958 0.00234 0.01192 -0.00673 D9 0.02650 -0.00014 -0.00755 -0.00444 -0.01194 0.01456 D10 -3.08732 -0.00006 -0.01550 -0.00993 -0.02532 -3.11264 D11 -3.11979 -0.00020 -0.01113 -0.00300 -0.01412 -3.13391 D12 0.04958 -0.00012 -0.01908 -0.00850 -0.02750 0.02208 D13 -0.03678 0.00017 0.01299 0.00809 0.02101 -0.01577 D14 3.09541 0.00038 0.01667 0.01042 0.02700 3.12241 D15 3.07513 0.00008 0.02142 0.01394 0.03528 3.11041 D16 -0.07586 0.00029 0.02510 0.01627 0.04127 -0.03459 D17 1.13733 0.00058 0.01782 -0.00325 0.01457 1.15190 D18 -2.98853 -0.00020 0.00466 -0.00239 0.00212 -2.98642 D19 -0.86933 0.00017 0.01124 -0.00303 0.00815 -0.86118 D20 -1.97505 0.00067 0.00956 -0.00904 0.00053 -1.97452 D21 0.18227 -0.00011 -0.00360 -0.00818 -0.01192 0.17035 D22 2.30147 0.00026 0.00298 -0.00882 -0.00589 2.29559 D23 0.01896 -0.00006 -0.00840 -0.00613 -0.01446 0.00450 D24 -3.12149 -0.00010 -0.01331 -0.00204 -0.01531 -3.13681 D25 -3.11362 -0.00027 -0.01182 -0.00837 -0.02019 -3.13382 D26 0.02911 -0.00031 -0.01673 -0.00429 -0.02104 0.00807 D27 -2.54348 -0.00036 -0.03766 -0.00927 -0.04718 -2.59066 D28 -0.54428 -0.00061 -0.04091 -0.00677 -0.04795 -0.59223 D29 1.59803 -0.00058 -0.04449 -0.00870 -0.05310 1.54493 D30 0.58887 -0.00016 -0.03406 -0.00697 -0.04129 0.54758 D31 2.58807 -0.00040 -0.03731 -0.00448 -0.04206 2.54601 D32 -1.55281 -0.00037 -0.04090 -0.00640 -0.04721 -1.60002 D33 0.01002 -0.00008 -0.00188 0.00025 -0.00166 0.00837 D34 -3.13261 -0.00007 -0.00370 0.00120 -0.00253 -3.13514 D35 -3.13271 -0.00004 0.00303 -0.00384 -0.00080 -3.13352 D36 0.00784 -0.00003 0.00121 -0.00290 -0.00168 0.00616 D37 0.23985 0.00021 -0.00114 -0.00693 -0.00804 0.23180 D38 -1.75739 0.00069 0.01521 -0.00078 0.01427 -1.74312 D39 2.40667 -0.00059 -0.01072 -0.00665 -0.01742 2.38925 D40 0.40943 -0.00011 0.00562 -0.00050 0.00489 0.41433 D41 -1.92139 0.00031 -0.00153 -0.00499 -0.00649 -1.92788 D42 2.36457 0.00079 0.01481 0.00115 0.01581 2.38038 D43 1.08995 -0.00037 0.02533 -0.01222 0.01334 1.10330 D44 -3.08613 -0.00047 0.02059 -0.01011 0.01068 -3.07545 D45 -1.07540 -0.00027 0.02960 -0.01079 0.01859 -1.05681 D46 -0.89055 0.00042 -0.00484 0.01680 0.01136 -0.87919 D47 1.04254 0.00004 -0.01055 0.01547 0.00443 1.04697 Item Value Threshold Converged? Maximum Force 0.002334 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.111207 0.001800 NO RMS Displacement 0.024374 0.001200 NO Predicted change in Energy=-4.481732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.764589 -1.114873 0.080726 2 6 0 -3.378028 -1.126047 0.214420 3 6 0 -2.633755 0.069060 0.131284 4 6 0 -3.315118 1.281114 -0.071884 5 6 0 -4.713809 1.283054 -0.207296 6 6 0 -5.437334 0.094151 -0.137096 7 1 0 -0.756543 -0.598690 -0.628589 8 1 0 -5.326030 -2.045930 0.144497 9 1 0 -2.862323 -2.070674 0.378843 10 6 0 -1.153944 -0.040672 0.247779 11 6 0 -2.591960 2.597377 -0.146708 12 1 0 -5.238150 2.224688 -0.369237 13 1 0 -6.519882 0.104078 -0.249029 14 1 0 -3.201395 3.440666 0.241291 15 16 0 -0.215394 1.524252 0.390839 16 8 0 -1.452742 2.614776 0.716308 17 8 0 0.301680 1.784841 -0.954935 18 1 0 -2.270345 2.828812 -1.183973 19 1 0 -0.882170 -0.652175 1.132617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393037 0.000000 3 C 2.438178 1.410367 0.000000 4 C 2.804462 2.424943 1.405207 0.000000 5 C 2.415696 2.786740 2.432086 1.405232 0.000000 6 C 1.400632 2.419336 2.816508 2.432476 1.393523 7 H 4.102927 2.803739 2.132422 3.223335 4.402090 8 H 1.089105 2.155409 3.423698 3.893560 3.403044 9 H 2.149662 1.088718 2.166101 3.412134 3.875442 10 C 3.770753 2.475016 1.488440 2.553424 3.825177 11 C 4.307302 3.822591 2.543897 1.503697 2.496670 12 H 3.402851 3.876613 3.417620 2.162592 1.089878 13 H 2.162321 3.405766 3.904850 3.418671 2.157227 14 H 4.818951 4.570206 3.420825 2.185103 2.672810 15 S 5.268427 4.130068 2.834329 3.143488 4.544412 16 O 5.028178 4.237024 2.866655 2.422467 3.641577 17 O 5.928576 4.835381 3.569390 3.756959 5.095672 18 H 4.834601 4.338591 3.078668 2.173399 3.051849 19 H 4.048918 2.701286 2.142637 3.332815 4.496880 6 7 8 9 10 6 C 0.000000 7 H 4.757247 0.000000 8 H 2.161395 4.855140 0.000000 9 H 3.403431 2.759704 2.474952 0.000000 10 C 4.302760 1.112355 4.630123 2.656435 0.000000 11 C 3.789775 3.716963 5.396318 4.705316 3.030316 12 H 2.152383 5.303162 4.302305 4.965311 4.710977 13 H 1.088365 5.818422 2.490518 4.301338 5.390832 14 H 4.042495 4.801082 5.884401 5.523473 4.038788 15 S 5.439905 2.416393 6.239029 4.464288 1.830390 16 O 4.791537 3.552436 6.086995 4.904512 2.712969 17 O 6.038507 2.628223 6.895990 5.162835 2.626377 18 H 4.313252 3.787852 5.904672 5.176659 3.395616 19 H 4.787347 1.766491 4.760969 2.549768 1.109385 11 12 13 14 15 11 C 0.000000 12 H 2.681555 0.000000 13 H 4.653556 2.480781 0.000000 14 H 1.110446 2.449432 4.731341 0.000000 15 S 2.662446 5.128002 6.494066 3.551227 0.000000 16 O 1.429306 3.957258 5.736845 1.991362 1.681131 17 O 3.112329 5.588042 7.060947 4.055150 1.465052 18 H 1.110368 3.136339 5.133893 1.809032 2.899092 19 H 3.888398 5.431985 5.853602 4.787965 2.394088 16 17 18 19 16 O 0.000000 17 O 2.561218 0.000000 18 H 2.079749 2.785255 0.000000 19 H 3.342429 3.420295 4.405779 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.028902 -0.869891 -0.005234 2 6 0 -1.768304 -1.456982 0.077019 3 6 0 -0.599443 -0.668662 0.038904 4 6 0 -0.724317 0.727043 -0.066065 5 6 0 -1.999783 1.310820 -0.150146 6 6 0 -3.147288 0.520553 -0.125317 7 1 0 0.831115 -1.991535 -0.827544 8 1 0 -3.922754 -1.491497 0.022797 9 1 0 -1.684899 -2.538893 0.165452 10 6 0 0.705525 -1.382385 0.094680 11 6 0 0.475144 1.633644 -0.087831 12 1 0 -2.092269 2.393370 -0.235969 13 1 0 -4.131062 0.980543 -0.196996 14 1 0 0.269330 2.623184 0.372104 15 16 0 2.205363 -0.352955 0.297381 16 8 0 1.528168 1.122899 0.732655 17 8 0 2.772428 -0.233647 -1.048198 18 1 0 0.854653 1.784912 -1.120308 19 1 0 0.709524 -2.111671 0.930658 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3277972 0.6981370 0.5773531 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 341.5629264914 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000535 0.000040 0.000499 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) = -0.779701688420E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9977 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 -0.000173397 0.000251371 0.000013598 2 6 0.000011142 0.000189384 0.000019859 3 6 -0.001107129 0.000392404 -0.000188038 4 6 0.000623306 -0.000275671 0.000365292 5 6 0.000173252 0.000019049 -0.000015514 6 6 0.000151372 -0.000265530 -0.000024401 7 1 -0.000127546 0.000213922 -0.000712032 8 1 0.000042145 0.000050700 -0.000076058 9 1 0.000001254 -0.000062979 -0.000018344 10 6 0.001291627 -0.000158442 0.000795853 11 6 -0.000188046 -0.000355290 -0.000391283 12 1 -0.000048374 -0.000052781 0.000033979 13 1 0.000087452 0.000026939 0.000087559 14 1 0.000319545 -0.000093381 -0.000100567 15 16 -0.001511377 0.000179773 0.001095462 16 8 0.000018635 -0.000174202 0.000210615 17 8 0.000553432 -0.000003172 -0.001248947 18 1 0.000098130 0.000014735 0.000134450 19 1 -0.000215422 0.000103169 0.000018517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511377 RMS 0.000442854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342026 RMS 0.000223558 Search for a local minimum. Step number 13 out of a maximum of 111 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 10 11 12 13 DE= -1.85D-04 DEPred=-4.48D-05 R= 4.12D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 4.0455D+00 4.6864D-01 Trust test= 4.12D+00 RLast= 1.56D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00399 0.00907 0.01826 0.01866 0.02020 Eigenvalues --- 0.02036 0.02123 0.02154 0.02205 0.02290 Eigenvalues --- 0.03704 0.04043 0.06824 0.07286 0.07973 Eigenvalues --- 0.09066 0.10682 0.11836 0.12131 0.12790 Eigenvalues --- 0.15236 0.15981 0.16000 0.16009 0.16051 Eigenvalues --- 0.19430 0.22000 0.22101 0.22752 0.24149 Eigenvalues --- 0.24741 0.27365 0.33416 0.33585 0.33658 Eigenvalues --- 0.33679 0.33689 0.33893 0.36437 0.39091 Eigenvalues --- 0.39686 0.40706 0.41475 0.42207 0.42436 Eigenvalues --- 0.45217 0.48141 0.48508 0.58411 0.68051 Eigenvalues --- 0.82554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.07036096D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76516 1.13774 -1.35713 0.45422 Iteration 1 RMS(Cart)= 0.00628395 RMS(Int)= 0.00017423 Iteration 2 RMS(Cart)= 0.00003820 RMS(Int)= 0.00017108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63246 -0.00009 -0.00063 0.00088 0.00022 2.63267 R2 2.64681 -0.00040 -0.00151 0.00108 -0.00047 2.64634 R3 2.05811 -0.00007 -0.00021 0.00011 -0.00009 2.05802 R4 2.66521 -0.00013 -0.00061 0.00026 -0.00034 2.66486 R5 2.05738 0.00005 0.00034 0.00005 0.00040 2.05778 R6 2.65546 -0.00067 -0.00132 0.00061 -0.00074 2.65472 R7 2.81274 0.00049 0.00128 0.00063 0.00175 2.81449 R8 2.65550 -0.00015 -0.00145 0.00080 -0.00062 2.65489 R9 2.84158 -0.00032 0.00095 -0.00101 0.00004 2.84162 R10 2.63338 -0.00009 -0.00045 0.00083 0.00037 2.63375 R11 2.05957 -0.00003 0.00021 -0.00012 0.00009 2.05966 R12 2.05671 -0.00010 -0.00042 0.00017 -0.00025 2.05646 R13 2.10205 0.00041 0.00211 -0.00004 0.00206 2.10411 R14 3.45894 -0.00040 0.00027 0.00002 0.00017 3.45910 R15 2.09643 -0.00009 -0.00045 -0.00068 -0.00113 2.09530 R16 2.09844 -0.00028 0.00121 -0.00173 -0.00052 2.09791 R17 2.70100 -0.00030 0.00118 -0.00020 0.00121 2.70220 R18 2.09829 -0.00009 -0.00241 0.00078 -0.00162 2.09667 R19 3.17688 -0.00058 0.00027 -0.00020 0.00013 3.17701 R20 2.76855 0.00134 0.00076 0.00174 0.00250 2.77104 A1 2.09432 -0.00006 -0.00004 -0.00001 -0.00009 2.09423 A2 2.09513 0.00003 -0.00014 -0.00008 -0.00020 2.09492 A3 2.09374 0.00003 0.00018 0.00008 0.00029 2.09403 A4 2.10925 -0.00003 0.00050 -0.00057 -0.00005 2.10920 A5 2.08625 -0.00001 -0.00039 0.00018 -0.00021 2.08604 A6 2.08766 0.00005 -0.00013 0.00039 0.00025 2.08791 A7 2.07549 0.00012 -0.00089 0.00091 0.00001 2.07550 A8 2.04606 0.00011 0.00040 0.00015 0.00040 2.04646 A9 2.16154 -0.00023 0.00054 -0.00107 -0.00041 2.16113 A10 2.09180 -0.00005 0.00084 -0.00034 0.00038 2.09218 A11 2.12826 0.00022 -0.00209 0.00048 -0.00121 2.12704 A12 2.06312 -0.00017 0.00125 -0.00013 0.00084 2.06396 A13 2.10686 0.00002 -0.00008 -0.00022 -0.00024 2.10662 A14 2.08791 0.00006 0.00039 0.00037 0.00073 2.08864 A15 2.08841 -0.00008 -0.00031 -0.00015 -0.00048 2.08793 A16 2.08852 0.00000 -0.00019 0.00023 0.00002 2.08854 A17 2.09626 0.00002 0.00020 0.00012 0.00033 2.09660 A18 2.09840 -0.00002 -0.00002 -0.00035 -0.00036 2.09805 A19 1.90764 -0.00012 -0.00045 -0.00152 -0.00185 1.90579 A20 2.04078 -0.00024 -0.00198 -0.00055 -0.00233 2.03845 A21 1.92476 -0.00004 -0.00039 -0.00035 -0.00082 1.92394 A22 1.88314 0.00001 -0.00285 -0.00019 -0.00298 1.88016 A23 1.83832 0.00026 0.00259 0.00256 0.00513 1.84345 A24 1.85804 0.00018 0.00328 0.00045 0.00371 1.86176 A25 1.96430 0.00013 -0.00102 0.00238 0.00112 1.96542 A26 1.94327 0.00009 -0.00179 -0.00248 -0.00349 1.93978 A27 1.94790 0.00010 0.00006 0.00158 0.00148 1.94938 A28 1.78976 -0.00026 0.00011 -0.00070 -0.00095 1.78880 A29 1.90401 -0.00005 0.00236 -0.00116 0.00127 1.90529 A30 1.90779 -0.00004 0.00041 0.00014 0.00041 1.90820 A31 1.76434 0.00033 0.00086 -0.00038 0.00097 1.76531 A32 1.83511 -0.00027 -0.00124 -0.00141 -0.00245 1.83266 A33 1.89888 0.00012 -0.00264 0.00020 -0.00268 1.89620 A34 2.05087 -0.00035 -0.00678 -0.00174 -0.00760 2.04328 D1 -0.00185 0.00001 -0.00059 -0.00027 -0.00084 -0.00268 D2 -3.13657 0.00002 0.00098 -0.00105 -0.00003 -3.13660 D3 3.13871 -0.00002 -0.00083 -0.00070 -0.00153 3.13718 D4 0.00399 0.00000 0.00074 -0.00149 -0.00073 0.00326 D5 -0.00968 0.00002 0.00166 0.00042 0.00206 -0.00762 D6 3.13383 0.00003 0.00252 0.00026 0.00276 3.13659 D7 3.13295 0.00005 0.00189 0.00085 0.00276 3.13570 D8 -0.00673 0.00006 0.00276 0.00069 0.00346 -0.00327 D9 0.01456 -0.00003 -0.00139 -0.00040 -0.00177 0.01279 D10 -3.11264 0.00003 -0.00244 -0.00016 -0.00253 -3.11516 D11 -3.13391 -0.00004 -0.00296 0.00038 -0.00258 -3.13649 D12 0.02208 0.00001 -0.00401 0.00062 -0.00334 0.01874 D13 -0.01577 0.00002 0.00225 0.00093 0.00314 -0.01263 D14 3.12241 0.00009 0.00291 0.00113 0.00398 3.12639 D15 3.11041 -0.00004 0.00334 0.00068 0.00396 3.11436 D16 -0.03459 0.00004 0.00400 0.00088 0.00480 -0.02979 D17 1.15190 0.00021 0.00613 0.00372 0.00984 1.16174 D18 -2.98642 -0.00005 0.00089 0.00179 0.00260 -2.98382 D19 -0.86118 -0.00002 0.00351 0.00170 0.00519 -0.85599 D20 -1.97452 0.00026 0.00507 0.00396 0.00904 -1.96548 D21 0.17035 0.00000 -0.00016 0.00203 0.00179 0.17214 D22 2.29559 0.00003 0.00246 0.00194 0.00438 2.29997 D23 0.00450 0.00001 -0.00119 -0.00081 -0.00196 0.00254 D24 -3.13681 -0.00001 -0.00380 0.00119 -0.00259 -3.13939 D25 -3.13382 -0.00006 -0.00177 -0.00100 -0.00277 -3.13658 D26 0.00807 -0.00008 -0.00437 0.00100 -0.00339 0.00467 D27 -2.59066 -0.00005 -0.00748 -0.00389 -0.01152 -2.60218 D28 -0.59223 -0.00024 -0.00920 -0.00486 -0.01423 -0.60647 D29 1.54493 -0.00016 -0.00987 -0.00533 -0.01515 1.52978 D30 0.54758 0.00002 -0.00685 -0.00370 -0.01069 0.53688 D31 2.54601 -0.00017 -0.00857 -0.00467 -0.01340 2.53260 D32 -1.60002 -0.00008 -0.00924 -0.00514 -0.01433 -1.61434 D33 0.00837 -0.00003 -0.00076 0.00012 -0.00066 0.00770 D34 -3.13514 -0.00004 -0.00162 0.00028 -0.00137 -3.13651 D35 -3.13352 -0.00001 0.00185 -0.00188 -0.00003 -3.13355 D36 0.00616 -0.00002 0.00098 -0.00172 -0.00074 0.00542 D37 0.23180 0.00010 0.00155 -0.00075 0.00082 0.23263 D38 -1.74312 -0.00007 0.00463 -0.00037 0.00417 -1.73895 D39 2.38925 -0.00022 -0.00241 -0.00334 -0.00575 2.38350 D40 0.41433 -0.00038 0.00067 -0.00296 -0.00241 0.41192 D41 -1.92788 0.00017 0.00077 -0.00028 0.00052 -1.92736 D42 2.38038 0.00001 0.00385 0.00010 0.00387 2.38425 D43 1.10330 0.00010 0.00807 0.00607 0.01428 1.11757 D44 -3.07545 0.00014 0.00597 0.00726 0.01334 -3.06211 D45 -1.05681 -0.00006 0.00896 0.00566 0.01448 -1.04233 D46 -0.87919 -0.00007 -0.00386 -0.00359 -0.00779 -0.88698 D47 1.04697 -0.00018 -0.00546 -0.00525 -0.01098 1.03599 Item Value Threshold Converged? Maximum Force 0.001342 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.029221 0.001800 NO RMS Displacement 0.006295 0.001200 NO Predicted change in Energy=-2.112470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.764995 -1.114815 0.080911 2 6 0 -3.378190 -1.126502 0.213224 3 6 0 -2.633840 0.068389 0.130742 4 6 0 -3.314763 1.280238 -0.072430 5 6 0 -4.713417 1.283341 -0.204786 6 6 0 -5.437512 0.094603 -0.133790 7 1 0 -0.755104 -0.590780 -0.633605 8 1 0 -5.326264 -2.046047 0.142755 9 1 0 -2.862596 -2.071837 0.375302 10 6 0 -1.153201 -0.040894 0.248952 11 6 0 -2.589312 2.595024 -0.151361 12 1 0 -5.238156 2.225212 -0.364377 13 1 0 -6.520282 0.105711 -0.242107 14 1 0 -3.199340 3.442413 0.225828 15 16 0 -0.219281 1.526460 0.396748 16 8 0 -1.458997 2.613774 0.724297 17 8 0 0.292920 1.791740 -0.951409 18 1 0 -2.256201 2.818132 -1.185901 19 1 0 -0.883301 -0.656356 1.130863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393152 0.000000 3 C 2.438088 1.410185 0.000000 4 C 2.804097 2.424462 1.404817 0.000000 5 C 2.415664 2.786558 2.431733 1.404906 0.000000 6 C 1.400381 2.419158 2.816246 2.432192 1.393719 7 H 4.106625 2.807970 2.132693 3.219857 4.400506 8 H 1.089055 2.155348 3.423467 3.893149 3.403114 9 H 2.149809 1.088928 2.166265 3.411938 3.875469 10 C 3.771816 2.475964 1.489366 2.553630 3.825522 11 C 4.307023 3.821650 2.542725 1.503720 2.497036 12 H 3.402637 3.876478 3.417527 2.162788 1.089928 13 H 2.162188 3.405645 3.904463 3.418136 2.157073 14 H 4.820851 4.572431 3.422407 2.185700 2.671975 15 S 5.266839 4.129236 2.833166 3.140504 4.540728 16 O 5.024533 4.234874 2.865580 2.420116 3.636550 17 O 5.924208 4.832137 3.564676 3.748282 5.087173 18 H 4.833935 4.333191 3.072010 2.173819 3.058771 19 H 4.047238 2.699550 2.142402 3.333215 4.496240 6 7 8 9 10 6 C 0.000000 7 H 4.758625 0.000000 8 H 2.161304 4.859633 0.000000 9 H 3.403356 2.766395 2.474753 0.000000 10 C 4.303507 1.113447 4.631023 2.657579 0.000000 11 C 3.790074 3.707590 5.396013 4.704429 3.028321 12 H 2.152303 5.300948 4.302162 4.965384 4.711504 13 H 1.088231 5.820278 2.490754 4.301345 5.391492 14 H 4.043089 4.793700 5.886756 5.526544 4.039882 15 S 5.437060 2.414838 6.237675 4.464898 1.830478 16 O 4.786556 3.550849 6.083410 4.903757 2.714171 17 O 6.032133 2.622167 6.892099 5.161847 2.625011 18 H 4.318019 3.765502 5.903461 5.168836 3.383703 19 H 4.785826 1.770334 4.758941 2.547953 1.108786 11 12 13 14 15 11 C 0.000000 12 H 2.683005 0.000000 13 H 4.653756 2.480137 0.000000 14 H 1.110169 2.446772 4.730877 0.000000 15 S 2.656934 5.124127 6.490707 3.546948 0.000000 16 O 1.429944 3.951991 5.730700 1.990957 1.681200 17 O 3.097192 5.579006 7.054468 4.038129 1.466374 18 H 1.109510 3.149367 5.141046 1.808927 2.884829 19 H 3.889222 5.431754 5.851611 4.794063 2.396776 16 17 18 19 16 O 0.000000 17 O 2.559872 0.000000 18 H 2.079941 2.757986 0.000000 19 H 3.345217 3.422357 4.395944 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029105 -0.866969 -0.005142 2 6 0 -1.769191 -1.456161 0.074489 3 6 0 -0.599377 -0.669579 0.036463 4 6 0 -0.722246 0.725962 -0.067850 5 6 0 -1.996493 1.312217 -0.147599 6 6 0 -3.145423 0.523721 -0.121414 7 1 0 0.833733 -1.986402 -0.835634 8 1 0 -3.923655 -1.487548 0.021360 9 1 0 -1.687505 -2.538647 0.160021 10 6 0 0.705684 -1.385029 0.092654 11 6 0 0.479790 1.629056 -0.094409 12 1 0 -2.087916 2.395134 -0.230518 13 1 0 -4.128349 0.985897 -0.188467 14 1 0 0.276628 2.623390 0.355591 15 16 0 2.203804 -0.353808 0.299702 16 8 0 1.525346 1.120624 0.738086 17 8 0 2.767474 -0.228212 -1.048168 18 1 0 0.865777 1.767804 -1.125319 19 1 0 0.706026 -2.117303 0.925229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3289156 0.6989792 0.5781983 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 341.6516196475 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000446 0.000020 0.000312 Ang= -0.06 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) = -0.779908310359E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9977 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 -0.000050362 0.000130762 -0.000017348 2 6 0.000076057 0.000010009 0.000004481 3 6 -0.000484487 -0.000082332 0.000018147 4 6 0.000534876 0.000167067 0.000113068 5 6 -0.000113754 -0.000047781 -0.000000476 6 6 0.000134894 -0.000062629 0.000010682 7 1 -0.000235969 0.000174008 -0.000109860 8 1 0.000010936 0.000037137 -0.000020807 9 1 -0.000033044 0.000042645 0.000009247 10 6 0.000567853 0.000082496 -0.000044383 11 6 -0.000403652 -0.000243604 0.000442158 12 1 0.000015006 -0.000054514 0.000002113 13 1 0.000017442 -0.000000293 0.000029086 14 1 0.000144766 -0.000022165 -0.000198759 15 16 -0.000674067 0.000051431 0.000662157 16 8 0.000036580 -0.000282959 -0.000132287 17 8 0.000331629 -0.000083698 -0.000471223 18 1 0.000098207 0.000125074 -0.000268089 19 1 0.000027088 0.000059345 -0.000027908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674067 RMS 0.000228834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533930 RMS 0.000105452 Search for a local minimum. Step number 14 out of a maximum of 111 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 11 12 13 14 DE= -2.07D-05 DEPred=-2.11D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 4.0455D+00 1.4929D-01 Trust test= 9.78D-01 RLast= 4.98D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00494 0.00838 0.01822 0.01875 0.02009 Eigenvalues --- 0.02037 0.02122 0.02152 0.02203 0.02290 Eigenvalues --- 0.03478 0.03890 0.06799 0.07318 0.07901 Eigenvalues --- 0.08893 0.11001 0.11767 0.12095 0.12641 Eigenvalues --- 0.15171 0.15970 0.16000 0.16009 0.16041 Eigenvalues --- 0.19674 0.21999 0.22073 0.22737 0.24161 Eigenvalues --- 0.24739 0.27268 0.33181 0.33576 0.33659 Eigenvalues --- 0.33680 0.33692 0.33895 0.36121 0.39077 Eigenvalues --- 0.39608 0.40537 0.41714 0.42201 0.43048 Eigenvalues --- 0.44986 0.48152 0.48501 0.58141 0.67630 Eigenvalues --- 0.79944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.20422598D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41738 -0.40777 -0.13077 0.18637 -0.06522 Iteration 1 RMS(Cart)= 0.00314585 RMS(Int)= 0.00003082 Iteration 2 RMS(Cart)= 0.00000872 RMS(Int)= 0.00003002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63267 -0.00006 0.00016 -0.00018 -0.00002 2.63266 R2 2.64634 -0.00018 0.00002 -0.00051 -0.00048 2.64586 R3 2.05802 -0.00004 -0.00001 -0.00012 -0.00013 2.05789 R4 2.66486 -0.00011 -0.00002 -0.00039 -0.00042 2.66444 R5 2.05778 -0.00005 0.00008 -0.00020 -0.00011 2.05766 R6 2.65472 -0.00018 -0.00012 -0.00025 -0.00037 2.65435 R7 2.81449 0.00013 0.00050 0.00032 0.00084 2.81534 R8 2.65489 0.00004 0.00000 -0.00002 -0.00003 2.65486 R9 2.84162 -0.00031 -0.00020 -0.00054 -0.00076 2.84086 R10 2.63375 -0.00010 0.00017 -0.00027 -0.00009 2.63365 R11 2.05966 -0.00005 -0.00001 -0.00015 -0.00016 2.05950 R12 2.05646 -0.00002 -0.00003 -0.00006 -0.00009 2.05637 R13 2.10411 -0.00008 0.00042 -0.00034 0.00008 2.10419 R14 3.45910 -0.00031 0.00006 -0.00057 -0.00048 3.45862 R15 2.09530 -0.00005 -0.00033 0.00004 -0.00028 2.09502 R16 2.09791 -0.00016 -0.00041 -0.00022 -0.00064 2.09728 R17 2.70220 -0.00009 0.00021 0.00012 0.00029 2.70249 R18 2.09667 0.00030 -0.00020 0.00085 0.00065 2.09732 R19 3.17701 -0.00024 -0.00015 0.00016 0.00000 3.17701 R20 2.77104 0.00053 0.00082 0.00041 0.00123 2.77227 A1 2.09423 0.00000 -0.00002 0.00005 0.00003 2.09426 A2 2.09492 0.00001 -0.00003 0.00002 -0.00001 2.09491 A3 2.09403 -0.00001 0.00006 -0.00007 -0.00002 2.09401 A4 2.10920 -0.00004 -0.00011 -0.00016 -0.00027 2.10894 A5 2.08604 0.00001 -0.00001 0.00003 0.00002 2.08607 A6 2.08791 0.00003 0.00012 0.00013 0.00025 2.08816 A7 2.07550 0.00010 0.00015 0.00029 0.00044 2.07594 A8 2.04646 0.00004 0.00015 0.00018 0.00037 2.04683 A9 2.16113 -0.00015 -0.00031 -0.00047 -0.00080 2.16033 A10 2.09218 -0.00009 0.00001 -0.00027 -0.00024 2.09194 A11 2.12704 0.00014 -0.00019 0.00012 -0.00015 2.12690 A12 2.06396 -0.00005 0.00018 0.00016 0.00039 2.06435 A13 2.10662 0.00001 -0.00008 0.00001 -0.00008 2.10653 A14 2.08864 0.00001 0.00020 0.00004 0.00025 2.08888 A15 2.08793 -0.00002 -0.00012 -0.00005 -0.00016 2.08777 A16 2.08854 0.00003 0.00004 0.00009 0.00014 2.08868 A17 2.09660 -0.00002 0.00007 -0.00007 0.00000 2.09660 A18 2.09805 -0.00001 -0.00012 -0.00003 -0.00014 2.09790 A19 1.90579 -0.00010 -0.00062 -0.00038 -0.00102 1.90478 A20 2.03845 0.00001 -0.00065 0.00037 -0.00032 2.03814 A21 1.92394 -0.00002 -0.00015 -0.00045 -0.00059 1.92335 A22 1.88016 0.00006 -0.00063 0.00068 0.00005 1.88020 A23 1.84345 0.00010 0.00150 0.00050 0.00200 1.84545 A24 1.86176 -0.00005 0.00085 -0.00068 0.00017 1.86193 A25 1.96542 0.00012 0.00069 0.00091 0.00164 1.96707 A26 1.93978 -0.00008 -0.00129 -0.00050 -0.00193 1.93785 A27 1.94938 0.00006 0.00066 -0.00012 0.00056 1.94995 A28 1.78880 0.00002 -0.00039 0.00091 0.00058 1.78939 A29 1.90529 -0.00012 0.00003 -0.00111 -0.00110 1.90419 A30 1.90820 0.00000 0.00020 -0.00003 0.00020 1.90840 A31 1.76531 0.00000 0.00002 0.00015 0.00008 1.76538 A32 1.83266 -0.00012 -0.00071 -0.00027 -0.00102 1.83165 A33 1.89620 0.00010 -0.00035 -0.00005 -0.00037 1.89584 A34 2.04328 0.00007 -0.00208 0.00020 -0.00204 2.04124 D1 -0.00268 0.00000 -0.00017 -0.00009 -0.00026 -0.00295 D2 -3.13660 -0.00001 -0.00012 -0.00036 -0.00048 -3.13708 D3 3.13718 0.00000 -0.00041 0.00000 -0.00041 3.13677 D4 0.00326 -0.00001 -0.00035 -0.00027 -0.00063 0.00263 D5 -0.00762 0.00001 0.00037 0.00058 0.00095 -0.00667 D6 3.13659 0.00001 0.00052 0.00076 0.00128 3.13787 D7 3.13570 0.00001 0.00061 0.00049 0.00110 3.13680 D8 -0.00327 0.00001 0.00076 0.00067 0.00143 -0.00184 D9 0.01279 -0.00001 -0.00028 -0.00039 -0.00067 0.01212 D10 -3.11516 0.00000 -0.00018 -0.00067 -0.00086 -3.11603 D11 -3.13649 0.00000 -0.00034 -0.00012 -0.00046 -3.13694 D12 0.01874 0.00001 -0.00024 -0.00039 -0.00064 0.01810 D13 -0.01263 0.00000 0.00053 0.00039 0.00093 -0.01171 D14 3.12639 0.00003 0.00065 0.00134 0.00200 3.12839 D15 3.11436 0.00000 0.00044 0.00069 0.00114 3.11550 D16 -0.02979 0.00003 0.00056 0.00164 0.00221 -0.02758 D17 1.16174 0.00004 0.00299 0.00083 0.00383 1.16557 D18 -2.98382 0.00006 0.00110 0.00171 0.00283 -2.98099 D19 -0.85599 -0.00001 0.00163 0.00070 0.00233 -0.85366 D20 -1.96548 0.00004 0.00308 0.00054 0.00362 -1.96186 D21 0.17214 0.00006 0.00119 0.00141 0.00262 0.17476 D22 2.29997 -0.00001 0.00172 0.00040 0.00212 2.30209 D23 0.00254 0.00000 -0.00034 0.00009 -0.00025 0.00229 D24 -3.13939 0.00000 -0.00021 -0.00042 -0.00063 -3.14003 D25 -3.13658 -0.00002 -0.00047 -0.00082 -0.00129 -3.13787 D26 0.00467 -0.00002 -0.00034 -0.00133 -0.00167 0.00301 D27 -2.60218 -0.00006 -0.00309 -0.00404 -0.00711 -2.60929 D28 -0.60647 -0.00002 -0.00396 -0.00267 -0.00660 -0.61307 D29 1.52978 -0.00004 -0.00415 -0.00316 -0.00732 1.52245 D30 0.53688 -0.00003 -0.00297 -0.00311 -0.00605 0.53083 D31 2.53260 0.00001 -0.00383 -0.00174 -0.00555 2.52706 D32 -1.61434 -0.00001 -0.00403 -0.00223 -0.00627 -1.62061 D33 0.00770 -0.00001 -0.00012 -0.00058 -0.00070 0.00701 D34 -3.13651 -0.00001 -0.00026 -0.00076 -0.00102 -3.13753 D35 -3.13355 -0.00001 -0.00025 -0.00007 -0.00032 -3.13387 D36 0.00542 -0.00001 -0.00039 -0.00025 -0.00064 0.00478 D37 0.23263 -0.00009 0.00026 -0.00277 -0.00250 0.23013 D38 -1.73895 -0.00017 0.00086 -0.00267 -0.00180 -1.74075 D39 2.38350 -0.00016 -0.00159 -0.00245 -0.00404 2.37946 D40 0.41192 -0.00023 -0.00100 -0.00236 -0.00334 0.40858 D41 -1.92736 -0.00003 0.00024 -0.00188 -0.00164 -1.92900 D42 2.38425 -0.00011 0.00083 -0.00179 -0.00094 2.38331 D43 1.11757 0.00001 0.00501 0.00069 0.00567 1.12324 D44 -3.06211 0.00012 0.00498 0.00204 0.00700 -3.05511 D45 -1.04233 -0.00001 0.00489 0.00121 0.00613 -1.03620 D46 -0.88698 0.00002 -0.00322 0.00179 -0.00137 -0.88835 D47 1.03599 -0.00008 -0.00416 0.00154 -0.00258 1.03341 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.016300 0.001800 NO RMS Displacement 0.003147 0.001200 NO Predicted change in Energy=-3.325867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.765174 -1.114791 0.081183 2 6 0 -3.378279 -1.126797 0.212437 3 6 0 -2.634235 0.068039 0.130194 4 6 0 -3.314748 1.279991 -0.072399 5 6 0 -4.713515 1.283337 -0.203364 6 6 0 -5.437604 0.094688 -0.131801 7 1 0 -0.755417 -0.586682 -0.636855 8 1 0 -5.326465 -2.045972 0.142409 9 1 0 -2.862743 -2.072241 0.373653 10 6 0 -1.153085 -0.040537 0.248268 11 6 0 -2.588692 2.593855 -0.153451 12 1 0 -5.238488 2.225150 -0.361940 13 1 0 -6.520523 0.106161 -0.238093 14 1 0 -3.198493 3.443846 0.217202 15 16 0 -0.220967 1.527134 0.400832 16 8 0 -1.462259 2.612931 0.727438 17 8 0 0.292813 1.794533 -0.947013 18 1 0 -2.250473 2.813189 -1.187509 19 1 0 -0.883485 -0.658029 1.128663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393143 0.000000 3 C 2.437701 1.409963 0.000000 4 C 2.803979 2.424416 1.404624 0.000000 5 C 2.415502 2.786483 2.431381 1.404889 0.000000 6 C 1.400130 2.418955 2.815711 2.432076 1.393669 7 H 4.107630 2.809347 2.132366 3.217647 4.399026 8 H 1.088988 2.155276 3.423053 3.892965 3.402876 9 H 2.149766 1.088868 2.166168 3.411851 3.875333 10 C 3.772151 2.476436 1.489811 2.553313 3.825347 11 C 4.306527 3.821069 2.542101 1.503318 2.496962 12 H 3.402292 3.876317 3.417230 2.162855 1.089842 13 H 2.161923 3.405416 3.903886 3.417942 2.156902 14 H 4.822257 4.574180 3.423746 2.186242 2.672072 15 S 5.266095 4.128857 2.833032 3.139508 4.539546 16 O 5.022231 4.233429 2.864735 2.418302 3.633852 17 O 5.924912 4.832744 3.564937 3.747559 5.087009 18 H 4.833458 4.330737 3.069114 2.174131 3.061954 19 H 4.046400 2.698742 2.142251 3.333093 4.495812 6 7 8 9 10 6 C 0.000000 7 H 4.758385 0.000000 8 H 2.161010 4.861199 0.000000 9 H 3.403083 2.769266 2.474690 0.000000 10 C 4.303469 1.113489 4.631423 2.658284 0.000000 11 C 3.789803 3.702755 5.395454 4.703764 3.026940 12 H 2.152088 5.299048 4.301696 4.965162 4.711286 13 H 1.088183 5.820266 2.490428 4.301049 5.391425 14 H 4.043796 4.789906 5.888290 5.528510 4.040494 15 S 5.435891 2.414674 6.236985 4.464887 1.830222 16 O 4.783640 3.549429 6.081096 4.902791 2.714054 17 O 6.032556 2.620148 6.892939 5.162716 2.624272 18 H 4.320020 3.754668 5.902698 5.165222 3.377790 19 H 4.784909 1.771594 4.758062 2.547057 1.108636 11 12 13 14 15 11 C 0.000000 12 H 2.683437 0.000000 13 H 4.653502 2.479731 0.000000 14 H 1.109832 2.445854 4.731101 0.000000 15 S 2.655418 5.122946 6.489361 3.545867 0.000000 16 O 1.430098 3.949307 5.727319 1.991299 1.681200 17 O 3.093821 5.578803 7.055120 4.032971 1.467024 18 H 1.109853 3.155248 5.144193 1.808227 2.880218 19 H 3.889254 5.431452 5.850488 4.797437 2.396582 16 17 18 19 16 O 0.000000 17 O 2.560047 0.000000 18 H 2.080482 2.750236 0.000000 19 H 3.345914 3.421574 4.391202 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029081 -0.866329 -0.004763 2 6 0 -1.769358 -1.456136 0.073183 3 6 0 -0.599636 -0.669830 0.034874 4 6 0 -0.721732 0.725633 -0.068779 5 6 0 -1.995838 1.312425 -0.146510 6 6 0 -3.144934 0.524296 -0.119234 7 1 0 0.834571 -1.982842 -0.840359 8 1 0 -3.923801 -1.486554 0.021531 9 1 0 -1.688047 -2.538663 0.157786 10 6 0 0.706002 -1.385212 0.090322 11 6 0 0.480699 1.627446 -0.098074 12 1 0 -2.087218 2.395342 -0.228341 13 1 0 -4.127725 0.987006 -0.183767 14 1 0 0.279250 2.624559 0.345673 15 16 0 2.203049 -0.353732 0.301534 16 8 0 1.523150 1.120218 0.739301 17 8 0 2.768438 -0.227008 -1.046218 18 1 0 0.869344 1.760546 -1.129100 19 1 0 0.705401 -2.119121 0.921256 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3302214 0.6991612 0.5783877 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 341.6833902490 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000081 0.000036 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) = -0.779963325202E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9977 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 -0.000005781 -0.000051103 -0.000002792 2 6 0.000067812 -0.000071315 0.000039733 3 6 -0.000029960 -0.000113858 0.000107158 4 6 0.000173709 0.000192210 -0.000083719 5 6 -0.000102106 0.000008895 0.000040485 6 6 -0.000017293 0.000050575 -0.000001433 7 1 -0.000171162 0.000120837 -0.000021305 8 1 -0.000008780 -0.000009255 0.000001517 9 1 -0.000008378 0.000017665 0.000008652 10 6 0.000175743 0.000070789 -0.000133828 11 6 -0.000191329 -0.000084508 0.000347636 12 1 0.000015807 -0.000003167 -0.000012467 13 1 -0.000025713 -0.000003736 -0.000005043 14 1 0.000034811 0.000011092 -0.000107211 15 16 -0.000358951 0.000121328 0.000289377 16 8 0.000116483 -0.000188018 -0.000210300 17 8 0.000181580 -0.000113720 -0.000031862 18 1 0.000050874 0.000069644 -0.000166592 19 1 0.000102636 -0.000024357 -0.000058006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358951 RMS 0.000120144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184481 RMS 0.000056858 Search for a local minimum. Step number 15 out of a maximum of 111 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 11 12 13 14 15 DE= -5.50D-06 DEPred=-3.33D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 4.0455D+00 6.8831D-02 Trust test= 1.65D+00 RLast= 2.29D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00411 0.00888 0.01814 0.01885 0.01930 Eigenvalues --- 0.02049 0.02121 0.02137 0.02180 0.02294 Eigenvalues --- 0.02420 0.04107 0.06759 0.07291 0.07570 Eigenvalues --- 0.08131 0.11373 0.11791 0.11946 0.12341 Eigenvalues --- 0.14794 0.15986 0.16000 0.16017 0.16056 Eigenvalues --- 0.20214 0.21999 0.22069 0.22705 0.23848 Eigenvalues --- 0.24848 0.27258 0.33275 0.33561 0.33657 Eigenvalues --- 0.33683 0.33694 0.33916 0.35511 0.38757 Eigenvalues --- 0.39494 0.40241 0.41341 0.42226 0.43586 Eigenvalues --- 0.45313 0.48447 0.48701 0.61213 0.66370 Eigenvalues --- 0.81387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.21063651D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.12512 -1.29198 0.18506 -0.07283 0.05464 Iteration 1 RMS(Cart)= 0.00332156 RMS(Int)= 0.00001870 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00001761 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63266 0.00005 -0.00009 0.00021 0.00012 2.63278 R2 2.64586 0.00009 -0.00039 0.00039 0.00000 2.64586 R3 2.05789 0.00001 -0.00014 0.00011 -0.00003 2.05786 R4 2.66444 0.00003 -0.00039 0.00016 -0.00022 2.66422 R5 2.05766 -0.00002 -0.00014 0.00003 -0.00012 2.05754 R6 2.65435 0.00009 -0.00041 0.00029 -0.00012 2.65424 R7 2.81534 0.00000 0.00076 0.00002 0.00076 2.81610 R8 2.65486 0.00009 0.00017 0.00009 0.00026 2.65512 R9 2.84086 -0.00009 -0.00091 -0.00003 -0.00092 2.83994 R10 2.63365 0.00003 -0.00018 0.00019 0.00001 2.63366 R11 2.05950 -0.00001 -0.00019 0.00005 -0.00014 2.05936 R12 2.05637 0.00003 -0.00008 0.00012 0.00004 2.05641 R13 2.10419 -0.00010 -0.00002 -0.00013 -0.00016 2.10403 R14 3.45862 -0.00014 -0.00042 -0.00023 -0.00067 3.45795 R15 2.09502 -0.00001 -0.00032 0.00008 -0.00023 2.09478 R16 2.09728 -0.00005 -0.00060 -0.00006 -0.00066 2.09662 R17 2.70249 -0.00001 0.00026 -0.00008 0.00019 2.70269 R18 2.09732 0.00018 0.00092 0.00019 0.00112 2.09844 R19 3.17701 -0.00017 -0.00066 -0.00033 -0.00098 3.17603 R20 2.77227 0.00007 0.00115 0.00001 0.00117 2.77344 A1 2.09426 0.00000 0.00001 -0.00001 0.00000 2.09426 A2 2.09491 0.00000 0.00004 -0.00004 0.00000 2.09491 A3 2.09401 0.00000 -0.00005 0.00005 0.00000 2.09401 A4 2.10894 -0.00003 -0.00029 -0.00009 -0.00038 2.10856 A5 2.08607 0.00001 0.00009 0.00005 0.00013 2.08620 A6 2.08816 0.00001 0.00020 0.00005 0.00025 2.08841 A7 2.07594 0.00005 0.00056 0.00011 0.00067 2.07661 A8 2.04683 0.00001 0.00018 0.00008 0.00024 2.04707 A9 2.16033 -0.00005 -0.00074 -0.00019 -0.00091 2.15942 A10 2.09194 -0.00004 -0.00039 -0.00001 -0.00042 2.09152 A11 2.12690 0.00001 0.00052 -0.00038 0.00020 2.12710 A12 2.06435 0.00003 -0.00013 0.00039 0.00022 2.06457 A13 2.10653 0.00000 -0.00004 -0.00002 -0.00005 2.10649 A14 2.08888 -0.00001 0.00019 -0.00012 0.00007 2.08895 A15 2.08777 0.00001 -0.00016 0.00014 -0.00002 2.08774 A16 2.08868 0.00001 0.00016 0.00003 0.00018 2.08887 A17 2.09660 -0.00001 -0.00004 -0.00001 -0.00005 2.09655 A18 2.09790 0.00000 -0.00012 -0.00002 -0.00013 2.09777 A19 1.90478 -0.00005 -0.00119 -0.00020 -0.00139 1.90339 A20 2.03814 0.00004 -0.00002 0.00005 0.00003 2.03817 A21 1.92335 0.00000 -0.00056 0.00000 -0.00057 1.92278 A22 1.88020 0.00005 0.00024 0.00014 0.00038 1.88058 A23 1.84545 0.00003 0.00194 0.00029 0.00223 1.84768 A24 1.86193 -0.00006 -0.00013 -0.00024 -0.00038 1.86154 A25 1.96707 0.00005 0.00151 0.00036 0.00184 1.96891 A26 1.93785 -0.00005 -0.00097 -0.00027 -0.00115 1.93670 A27 1.94995 0.00002 0.00040 0.00005 0.00044 1.95039 A28 1.78939 0.00005 0.00054 0.00012 0.00064 1.79002 A29 1.90419 -0.00006 -0.00142 -0.00027 -0.00168 1.90251 A30 1.90840 -0.00001 -0.00011 0.00000 -0.00015 1.90825 A31 1.76538 -0.00002 0.00039 0.00029 0.00071 1.76610 A32 1.83165 -0.00006 -0.00117 -0.00017 -0.00131 1.83033 A33 1.89584 0.00007 0.00066 0.00011 0.00076 1.89660 A34 2.04124 0.00013 0.00011 0.00003 0.00020 2.04144 D1 -0.00295 0.00000 -0.00019 -0.00026 -0.00045 -0.00339 D2 -3.13708 -0.00001 -0.00052 -0.00011 -0.00063 -3.13771 D3 3.13677 0.00000 -0.00034 -0.00019 -0.00053 3.13624 D4 0.00263 -0.00001 -0.00067 -0.00004 -0.00071 0.00192 D5 -0.00667 0.00000 0.00083 0.00014 0.00097 -0.00570 D6 3.13787 0.00000 0.00111 0.00003 0.00114 3.13901 D7 3.13680 0.00000 0.00097 0.00007 0.00105 3.13785 D8 -0.00184 0.00000 0.00126 -0.00004 0.00121 -0.00063 D9 0.01212 0.00000 -0.00051 -0.00014 -0.00065 0.01147 D10 -3.11603 -0.00001 -0.00043 -0.00022 -0.00065 -3.11668 D11 -3.13694 0.00000 -0.00018 -0.00029 -0.00047 -3.13741 D12 0.01810 0.00000 -0.00010 -0.00037 -0.00048 0.01762 D13 -0.01171 0.00001 0.00057 0.00065 0.00122 -0.01049 D14 3.12839 0.00000 0.00168 -0.00012 0.00157 3.12996 D15 3.11550 0.00002 0.00050 0.00074 0.00124 3.11674 D16 -0.02758 0.00001 0.00161 -0.00003 0.00159 -0.02599 D17 1.16557 0.00002 0.00217 0.00263 0.00480 1.17037 D18 -2.98099 0.00007 0.00150 0.00268 0.00420 -2.97680 D19 -0.85366 0.00002 0.00084 0.00239 0.00324 -0.85043 D20 -1.96186 0.00001 0.00224 0.00254 0.00478 -1.95708 D21 0.17476 0.00006 0.00157 0.00259 0.00417 0.17893 D22 2.30209 0.00001 0.00091 0.00230 0.00321 2.30530 D23 0.00229 -0.00001 0.00005 -0.00077 -0.00072 0.00157 D24 -3.14003 0.00000 -0.00025 -0.00019 -0.00044 -3.14047 D25 -3.13787 0.00000 -0.00102 -0.00003 -0.00106 -3.13892 D26 0.00301 0.00001 -0.00133 0.00055 -0.00078 0.00223 D27 -2.60929 -0.00003 -0.00374 -0.00197 -0.00572 -2.61501 D28 -0.61307 0.00003 -0.00275 -0.00177 -0.00453 -0.61759 D29 1.52245 0.00000 -0.00331 -0.00193 -0.00523 1.51723 D30 0.53083 -0.00003 -0.00265 -0.00273 -0.00538 0.52545 D31 2.52706 0.00003 -0.00166 -0.00253 -0.00419 2.52287 D32 -1.62061 -0.00001 -0.00221 -0.00269 -0.00488 -1.62549 D33 0.00701 0.00000 -0.00076 0.00037 -0.00039 0.00662 D34 -3.13753 0.00001 -0.00105 0.00049 -0.00055 -3.13809 D35 -3.13387 -0.00001 -0.00046 -0.00021 -0.00067 -3.13453 D36 0.00478 -0.00001 -0.00074 -0.00009 -0.00083 0.00395 D37 0.23013 -0.00011 -0.00278 -0.00292 -0.00571 0.22442 D38 -1.74075 -0.00017 -0.00327 -0.00309 -0.00637 -1.74712 D39 2.37946 -0.00012 -0.00419 -0.00303 -0.00722 2.37224 D40 0.40858 -0.00017 -0.00468 -0.00320 -0.00788 0.40070 D41 -1.92900 -0.00009 -0.00192 -0.00276 -0.00467 -1.93367 D42 2.38331 -0.00015 -0.00240 -0.00293 -0.00533 2.37798 D43 1.12324 -0.00001 0.00084 0.00088 0.00174 1.12499 D44 -3.05511 0.00005 0.00246 0.00124 0.00372 -3.05139 D45 -1.03620 0.00000 0.00107 0.00100 0.00206 -1.03414 D46 -0.88835 0.00005 0.00155 0.00137 0.00289 -0.88546 D47 1.03341 0.00000 0.00067 0.00135 0.00199 1.03540 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.014637 0.001800 NO RMS Displacement 0.003322 0.001200 NO Predicted change in Energy=-3.218309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.765403 -1.115060 0.081745 2 6 0 -3.378337 -1.127221 0.211830 3 6 0 -2.634798 0.067781 0.129471 4 6 0 -3.314949 1.279928 -0.072733 5 6 0 -4.714031 1.283324 -0.201802 6 6 0 -5.437985 0.094629 -0.129544 7 1 0 -0.756422 -0.581519 -0.641233 8 1 0 -5.326650 -2.046279 0.142498 9 1 0 -2.862645 -2.072634 0.372314 10 6 0 -1.153139 -0.039967 0.247030 11 6 0 -2.588811 2.593067 -0.155753 12 1 0 -5.239216 2.225051 -0.359674 13 1 0 -6.521116 0.106300 -0.233855 14 1 0 -3.198090 3.445333 0.209457 15 16 0 -0.222580 1.527561 0.406192 16 8 0 -1.464692 2.612980 0.728234 17 8 0 0.297758 1.795011 -0.939798 18 1 0 -2.247177 2.809674 -1.189898 19 1 0 -0.883548 -0.660152 1.125376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393205 0.000000 3 C 2.437390 1.409845 0.000000 4 C 2.804220 2.424740 1.404562 0.000000 5 C 2.415633 2.786736 2.431152 1.405027 0.000000 6 C 1.400128 2.419008 2.815256 2.432168 1.393673 7 H 4.108441 2.810684 2.131636 3.214691 4.396977 8 H 1.088971 2.155318 3.422789 3.893189 3.402954 9 H 2.149852 1.088806 2.166163 3.412084 3.875525 10 C 3.772478 2.476866 1.490216 2.552997 3.825245 11 C 4.306294 3.820865 2.541759 1.502831 2.496820 12 H 3.402307 3.876496 3.417027 2.162960 1.089767 13 H 2.161910 3.405477 3.903455 3.418022 2.156842 14 H 4.823896 4.576106 3.425136 2.186839 2.672358 15 S 5.265543 4.128492 2.833077 3.139018 4.538991 16 O 5.021048 4.232944 2.864560 2.417028 3.631963 17 O 5.928547 4.835222 3.567429 3.750835 5.091610 18 H 4.833433 4.329377 3.067403 2.174469 3.064547 19 H 4.045356 2.697535 2.142099 3.333329 4.495676 6 7 8 9 10 6 C 0.000000 7 H 4.757733 0.000000 8 H 2.160993 4.862791 0.000000 9 H 3.403125 2.772521 2.474839 0.000000 10 C 4.303467 1.113407 4.631890 2.658917 0.000000 11 C 3.789547 3.697477 5.395206 4.703467 3.025931 12 H 2.152015 5.296372 4.301637 4.965279 4.711096 13 H 1.088206 5.819858 2.490379 4.301117 5.391458 14 H 4.044659 4.785494 5.890081 5.530552 4.041108 15 S 5.435140 2.414602 6.236457 4.464582 1.829868 16 O 4.781729 3.547099 6.080008 4.902645 2.714176 17 O 6.037099 2.616933 6.896437 5.164152 2.623130 18 H 4.321698 3.744806 5.902432 5.162967 3.373742 19 H 4.784079 1.772922 4.756948 2.545395 1.108512 11 12 13 14 15 11 C 0.000000 12 H 2.683592 0.000000 13 H 4.653293 2.479557 0.000000 14 H 1.109485 2.445239 4.731614 0.000000 15 S 2.655209 5.122468 6.488544 3.545449 0.000000 16 O 1.430201 3.947286 5.725075 1.991635 1.680681 17 O 3.095788 5.583867 7.060252 4.033026 1.467641 18 H 1.110445 3.159644 5.146727 1.807344 2.879290 19 H 3.890070 5.431539 5.849541 4.801147 2.395870 16 17 18 19 16 O 0.000000 17 O 2.560789 0.000000 18 H 2.080914 2.751143 0.000000 19 H 3.347961 3.418810 4.388584 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029165 -0.866832 -0.003985 2 6 0 -1.769261 -1.456639 0.072109 3 6 0 -0.600030 -0.669852 0.033019 4 6 0 -0.721908 0.725596 -0.070256 5 6 0 -1.996363 1.312298 -0.145403 6 6 0 -3.145254 0.523910 -0.116758 7 1 0 0.835614 -1.977403 -0.846246 8 1 0 -3.923789 -1.487163 0.022366 9 1 0 -1.687648 -2.539136 0.155992 10 6 0 0.706509 -1.384522 0.087295 11 6 0 0.480173 1.626971 -0.102280 12 1 0 -2.088117 2.395161 -0.226538 13 1 0 -4.128218 0.986647 -0.178772 14 1 0 0.280231 2.626324 0.336211 15 16 0 2.202159 -0.352835 0.304249 16 8 0 1.521408 1.121386 0.737771 17 8 0 2.772799 -0.228905 -1.042222 18 1 0 0.870215 1.756178 -1.133910 19 1 0 0.705304 -2.120686 0.916066 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3316141 0.6990400 0.5782267 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 341.6814373341 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000217 0.000133 -0.000072 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) = -0.780023740303E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9977 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 0.000039897 -0.000054093 0.000001209 2 6 -0.000046422 -0.000037544 0.000045790 3 6 0.000324847 -0.000040493 0.000182280 4 6 -0.000258061 0.000045107 -0.000156336 5 6 -0.000012041 -0.000036919 0.000036098 6 6 -0.000035211 0.000061848 0.000004720 7 1 -0.000046260 0.000038669 0.000021110 8 1 -0.000014093 -0.000015116 0.000019504 9 1 0.000007164 0.000000686 0.000004913 10 6 -0.000284633 0.000045084 -0.000158290 11 6 0.000163850 0.000077956 0.000019755 12 1 0.000007388 0.000030202 -0.000005640 13 1 -0.000020262 -0.000011343 -0.000024618 14 1 -0.000082382 0.000031893 0.000021783 15 16 0.000028785 0.000202096 -0.000162457 16 8 0.000070593 -0.000036607 -0.000204523 17 8 -0.000001341 -0.000129020 0.000416698 18 1 -0.000014977 -0.000034262 0.000041457 19 1 0.000173158 -0.000138143 -0.000103452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416698 RMS 0.000116810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406145 RMS 0.000065207 Search for a local minimum. Step number 16 out of a maximum of 111 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 11 12 13 14 15 16 DE= -6.04D-06 DEPred=-3.22D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 4.0455D+00 7.1606D-02 Trust test= 1.88D+00 RLast= 2.39D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00288 0.00832 0.01080 0.01827 0.01916 Eigenvalues --- 0.02033 0.02073 0.02126 0.02158 0.02225 Eigenvalues --- 0.02296 0.03875 0.06905 0.07201 0.07871 Eigenvalues --- 0.08372 0.10951 0.11771 0.12133 0.13088 Eigenvalues --- 0.14956 0.15981 0.16001 0.16015 0.16085 Eigenvalues --- 0.19740 0.22000 0.22071 0.22769 0.24584 Eigenvalues --- 0.25396 0.27320 0.33074 0.33655 0.33677 Eigenvalues --- 0.33685 0.33870 0.33951 0.35719 0.39158 Eigenvalues --- 0.40116 0.41166 0.41543 0.42611 0.43848 Eigenvalues --- 0.45280 0.48431 0.49153 0.61002 0.69522 Eigenvalues --- 0.94975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.24479684D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95231 -0.60828 -0.41855 0.06604 0.00848 Iteration 1 RMS(Cart)= 0.00616716 RMS(Int)= 0.00002205 Iteration 2 RMS(Cart)= 0.00002645 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63278 0.00002 0.00008 0.00003 0.00011 2.63289 R2 2.64586 0.00009 -0.00013 -0.00001 -0.00013 2.64573 R3 2.05786 0.00002 -0.00007 0.00002 -0.00005 2.05780 R4 2.66422 0.00006 -0.00032 0.00001 -0.00031 2.66391 R5 2.05754 0.00000 -0.00019 0.00001 -0.00018 2.05736 R6 2.65424 0.00016 -0.00019 0.00003 -0.00016 2.65408 R7 2.81610 -0.00012 0.00087 -0.00003 0.00084 2.81694 R8 2.65512 0.00001 0.00031 -0.00006 0.00025 2.65537 R9 2.83994 0.00011 -0.00118 -0.00002 -0.00119 2.83875 R10 2.63366 0.00002 -0.00007 0.00001 -0.00006 2.63360 R11 2.05936 0.00002 -0.00020 0.00004 -0.00016 2.05920 R12 2.05641 0.00002 0.00003 0.00002 0.00005 2.05646 R13 2.10403 -0.00005 -0.00032 0.00003 -0.00029 2.10374 R14 3.45795 0.00008 -0.00079 -0.00009 -0.00089 3.45706 R15 2.09478 0.00004 -0.00021 0.00005 -0.00017 2.09462 R16 2.09662 0.00008 -0.00081 0.00000 -0.00081 2.09581 R17 2.70269 0.00000 0.00015 -0.00004 0.00011 2.70280 R18 2.09844 -0.00005 0.00146 0.00003 0.00149 2.09993 R19 3.17603 -0.00005 -0.00105 -0.00043 -0.00148 3.17455 R20 2.77344 -0.00041 0.00131 -0.00010 0.00122 2.77466 A1 2.09426 0.00001 0.00002 0.00003 0.00005 2.09431 A2 2.09491 0.00000 0.00002 -0.00001 0.00002 2.09493 A3 2.09401 -0.00001 -0.00004 -0.00002 -0.00007 2.09394 A4 2.10856 0.00002 -0.00046 -0.00003 -0.00049 2.10807 A5 2.08620 0.00000 0.00016 0.00001 0.00017 2.08637 A6 2.08841 -0.00001 0.00030 0.00002 0.00032 2.08873 A7 2.07661 -0.00005 0.00080 -0.00003 0.00077 2.07738 A8 2.04707 -0.00001 0.00033 0.00017 0.00052 2.04758 A9 2.15942 0.00006 -0.00113 -0.00014 -0.00129 2.15814 A10 2.09152 0.00003 -0.00053 0.00007 -0.00046 2.09106 A11 2.12710 -0.00011 0.00027 -0.00060 -0.00034 2.12676 A12 2.06457 0.00008 0.00026 0.00053 0.00080 2.06536 A13 2.10649 0.00000 -0.00005 -0.00003 -0.00009 2.10640 A14 2.08895 -0.00002 0.00008 -0.00005 0.00003 2.08899 A15 2.08774 0.00002 -0.00003 0.00008 0.00005 2.08780 A16 2.08887 0.00000 0.00023 0.00000 0.00023 2.08909 A17 2.09655 -0.00001 -0.00009 -0.00004 -0.00012 2.09642 A18 2.09777 0.00001 -0.00014 0.00004 -0.00010 2.09766 A19 1.90339 0.00002 -0.00152 -0.00010 -0.00161 1.90178 A20 2.03817 0.00003 0.00011 0.00003 0.00012 2.03829 A21 1.92278 0.00004 -0.00063 0.00004 -0.00058 1.92220 A22 1.88058 0.00002 0.00066 0.00013 0.00080 1.88138 A23 1.84768 -0.00007 0.00235 0.00009 0.00244 1.85012 A24 1.86154 -0.00005 -0.00066 -0.00019 -0.00084 1.86070 A25 1.96891 -0.00004 0.00226 0.00012 0.00239 1.97129 A26 1.93670 -0.00001 -0.00149 -0.00041 -0.00191 1.93479 A27 1.95039 -0.00001 0.00052 0.00006 0.00058 1.95097 A28 1.79002 0.00004 0.00087 0.00015 0.00103 1.79105 A29 1.90251 0.00002 -0.00214 -0.00004 -0.00217 1.90034 A30 1.90825 0.00000 -0.00008 0.00012 0.00004 1.90830 A31 1.76610 -0.00004 0.00056 0.00039 0.00092 1.76702 A32 1.83033 0.00002 -0.00139 -0.00036 -0.00175 1.82858 A33 1.89660 0.00002 0.00099 0.00008 0.00108 1.89767 A34 2.04144 0.00011 0.00017 0.00023 0.00039 2.04183 D1 -0.00339 0.00000 -0.00042 0.00006 -0.00036 -0.00376 D2 -3.13771 0.00000 -0.00075 -0.00002 -0.00077 -3.13848 D3 3.13624 0.00001 -0.00049 0.00003 -0.00046 3.13578 D4 0.00192 0.00000 -0.00082 -0.00004 -0.00086 0.00106 D5 -0.00570 -0.00001 0.00101 -0.00002 0.00098 -0.00471 D6 3.13901 -0.00001 0.00122 0.00000 0.00122 3.14022 D7 3.13785 -0.00001 0.00108 0.00000 0.00108 3.13893 D8 -0.00063 -0.00001 0.00129 0.00003 0.00131 0.00068 D9 0.01147 0.00000 -0.00061 -0.00020 -0.00082 0.01065 D10 -3.11668 0.00000 -0.00052 -0.00008 -0.00060 -3.11728 D11 -3.13741 0.00000 -0.00029 -0.00012 -0.00041 -3.13782 D12 0.01762 0.00000 -0.00019 0.00000 -0.00020 0.01743 D13 -0.01049 0.00000 0.00107 0.00031 0.00138 -0.00911 D14 3.12996 -0.00001 0.00166 -0.00008 0.00158 3.13154 D15 3.11674 0.00000 0.00098 0.00018 0.00117 3.11791 D16 -0.02599 -0.00001 0.00157 -0.00020 0.00137 -0.02463 D17 1.17037 0.00001 0.00503 0.00419 0.00923 1.17960 D18 -2.97680 0.00008 0.00476 0.00432 0.00907 -2.96772 D19 -0.85043 0.00006 0.00343 0.00412 0.00755 -0.84288 D20 -1.95708 0.00002 0.00512 0.00432 0.00944 -1.94765 D21 0.17893 0.00008 0.00484 0.00444 0.00928 0.18821 D22 2.30530 0.00006 0.00351 0.00424 0.00775 2.31306 D23 0.00157 -0.00001 -0.00050 -0.00027 -0.00078 0.00079 D24 -3.14047 0.00000 -0.00032 -0.00031 -0.00063 -3.14110 D25 -3.13892 0.00000 -0.00107 0.00010 -0.00097 -3.13989 D26 0.00223 0.00001 -0.00088 0.00006 -0.00082 0.00141 D27 -2.61501 -0.00001 -0.00664 -0.00269 -0.00932 -2.62433 D28 -0.61759 0.00002 -0.00511 -0.00269 -0.00780 -0.62539 D29 1.51723 0.00001 -0.00592 -0.00278 -0.00869 1.50853 D30 0.52545 -0.00002 -0.00606 -0.00307 -0.00912 0.51633 D31 2.52287 0.00001 -0.00454 -0.00307 -0.00760 2.51527 D32 -1.62549 0.00000 -0.00534 -0.00316 -0.00850 -1.63399 D33 0.00662 0.00001 -0.00055 0.00013 -0.00041 0.00620 D34 -3.13809 0.00001 -0.00076 0.00011 -0.00065 -3.13874 D35 -3.13453 0.00000 -0.00073 0.00017 -0.00057 -3.13510 D36 0.00395 0.00001 -0.00094 0.00014 -0.00080 0.00315 D37 0.22442 -0.00012 -0.00629 -0.00503 -0.01132 0.21310 D38 -1.74712 -0.00014 -0.00712 -0.00515 -0.01226 -1.75938 D39 2.37224 -0.00006 -0.00769 -0.00503 -0.01272 2.35952 D40 0.40070 -0.00007 -0.00851 -0.00514 -0.01366 0.38704 D41 -1.93367 -0.00015 -0.00500 -0.00496 -0.00995 -1.94362 D42 2.37798 -0.00017 -0.00582 -0.00507 -0.01089 2.36709 D43 1.12499 0.00000 0.00243 0.00115 0.00358 1.12857 D44 -3.05139 -0.00002 0.00487 0.00118 0.00605 -3.04534 D45 -1.03414 0.00002 0.00284 0.00127 0.00410 -1.03003 D46 -0.88546 0.00006 0.00276 0.00258 0.00535 -0.88011 D47 1.03540 0.00007 0.00179 0.00238 0.00417 1.03957 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.027027 0.001800 NO RMS Displacement 0.006169 0.001200 NO Predicted change in Energy=-5.199161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.765987 -1.115294 0.083646 2 6 0 -3.378650 -1.127660 0.211431 3 6 0 -2.635761 0.067477 0.127963 4 6 0 -3.315624 1.279749 -0.073874 5 6 0 -4.715115 1.283172 -0.199909 6 6 0 -5.438829 0.094480 -0.125864 7 1 0 -0.758085 -0.571961 -0.650134 8 1 0 -5.327218 -2.046469 0.144733 9 1 0 -2.862730 -2.072949 0.371260 10 6 0 -1.153416 -0.038945 0.243701 11 6 0 -2.588772 2.591587 -0.159769 12 1 0 -5.240590 2.224782 -0.356925 13 1 0 -6.522267 0.106261 -0.227220 14 1 0 -3.197595 3.447389 0.196520 15 16 0 -0.225331 1.528106 0.416054 16 8 0 -1.469228 2.612621 0.730076 17 8 0 0.307303 1.797194 -0.925496 18 1 0 -2.241027 2.803410 -1.193716 19 1 0 -0.882911 -0.665143 1.117377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393265 0.000000 3 C 2.436961 1.409683 0.000000 4 C 2.804390 2.425076 1.404477 0.000000 5 C 2.415705 2.787014 2.430870 1.405159 0.000000 6 C 1.400059 2.419035 2.814667 2.432194 1.393640 7 H 4.110587 2.813975 2.130724 3.209659 4.393439 8 H 1.088944 2.155360 3.422425 3.893331 3.402933 9 H 2.149933 1.088710 2.166134 3.412308 3.875708 10 C 3.772905 2.477500 1.490660 2.552440 3.824981 11 C 4.305867 3.820275 2.540891 1.502202 2.496978 12 H 3.402272 3.876689 3.416755 2.163030 1.089682 13 H 2.161794 3.405481 3.902895 3.418062 2.156771 14 H 4.826041 4.578654 3.426975 2.187625 2.672800 15 S 5.264562 4.127758 2.833126 3.138729 4.538453 16 O 5.018350 4.231381 2.863755 2.414965 3.628786 17 O 5.936264 4.840829 3.572579 3.757474 5.100527 18 H 4.833562 4.326886 3.063981 2.174936 3.069184 19 H 4.043453 2.695064 2.141997 3.334633 4.496327 6 7 8 9 10 6 C 0.000000 7 H 4.756928 0.000000 8 H 2.160866 4.866514 0.000000 9 H 3.403111 2.779522 2.475018 0.000000 10 C 4.303388 1.113254 4.632555 2.659925 0.000000 11 C 3.789396 3.687805 5.394754 4.702653 3.023695 12 H 2.151946 5.291559 4.301482 4.965376 4.710648 13 H 1.088232 5.819333 2.490128 4.301086 5.391420 14 H 4.045869 4.777364 5.892406 5.533245 4.041710 15 S 5.434107 2.414718 6.235419 4.463796 1.829398 16 O 4.778221 3.542917 6.077320 4.901547 2.714240 17 O 6.046212 2.612235 6.904127 5.168046 2.621475 18 H 4.324876 3.726624 5.902317 5.158929 3.365717 19 H 4.783206 1.774361 4.754573 2.541317 1.108425 11 12 13 14 15 11 C 0.000000 12 H 2.684317 0.000000 13 H 4.653362 2.479446 0.000000 14 H 1.109056 2.444360 4.732456 0.000000 15 S 2.654885 5.122077 6.487437 3.544883 0.000000 16 O 1.430260 3.944003 5.721141 1.992177 1.679899 17 O 3.099137 5.593319 7.070351 4.033159 1.468286 18 H 1.111234 3.167398 5.151480 1.806236 2.877636 19 H 3.891960 5.432734 5.848533 4.808187 2.394704 16 17 18 19 16 O 0.000000 17 O 2.561621 0.000000 18 H 2.081597 2.752889 0.000000 19 H 3.352239 3.413655 4.383662 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029347 -0.867712 -0.001838 2 6 0 -1.769087 -1.457370 0.070515 3 6 0 -0.600633 -0.669832 0.029246 4 6 0 -0.722632 0.725572 -0.073312 5 6 0 -1.997631 1.311964 -0.143975 6 6 0 -3.146065 0.523079 -0.112473 7 1 0 0.837735 -1.967129 -0.858506 8 1 0 -3.923760 -1.488249 0.025691 9 1 0 -1.686879 -2.539797 0.153479 10 6 0 0.707282 -1.383151 0.080262 11 6 0 0.479284 1.625963 -0.109431 12 1 0 -2.090029 2.394771 -0.223978 13 1 0 -4.129404 0.985612 -0.170409 14 1 0 0.281342 2.628852 0.320729 15 16 0 2.200614 -0.351492 0.309032 16 8 0 1.517884 1.122972 0.735528 17 8 0 2.781730 -0.231080 -1.033975 18 1 0 0.871806 1.748558 -1.141777 19 1 0 0.705427 -2.124964 0.903862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3348252 0.6987165 0.5778792 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 341.6783846757 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000260 0.000266 -0.000157 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) = -0.780096794331E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9977 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 0.000099157 -0.000116660 0.000005514 2 6 -0.000158593 -0.000004668 0.000076521 3 6 0.000752362 0.000018071 0.000271055 4 6 -0.000773667 -0.000134597 -0.000259215 5 6 0.000112328 -0.000024017 0.000037812 6 6 -0.000111738 0.000091777 0.000005064 7 1 0.000111108 -0.000059914 0.000038449 8 1 -0.000019216 -0.000034418 0.000039527 9 1 0.000031446 -0.000030202 -0.000003538 10 6 -0.000842635 -0.000051636 -0.000125522 11 6 0.000543159 0.000298928 -0.000455369 12 1 -0.000005405 0.000068075 -0.000002947 13 1 -0.000019494 -0.000012221 -0.000047958 14 1 -0.000219882 0.000055333 0.000183730 15 16 0.000524919 0.000290587 -0.000621601 16 8 0.000031952 0.000214332 -0.000165069 17 8 -0.000199320 -0.000131754 0.000870724 18 1 -0.000104145 -0.000158826 0.000331105 19 1 0.000247664 -0.000278190 -0.000178283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870724 RMS 0.000290224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000892018 RMS 0.000141148 Search for a local minimum. Step number 17 out of a maximum of 111 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 11 12 13 14 15 16 17 DE= -7.31D-06 DEPred=-5.20D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-02 DXNew= 4.0455D+00 1.3138D-01 Trust test= 1.41D+00 RLast= 4.38D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00193 0.00630 0.01008 0.01826 0.01921 Eigenvalues --- 0.02025 0.02069 0.02126 0.02157 0.02222 Eigenvalues --- 0.02297 0.03658 0.06912 0.07239 0.07902 Eigenvalues --- 0.08972 0.10715 0.11762 0.12153 0.13438 Eigenvalues --- 0.15249 0.15964 0.16001 0.16014 0.16101 Eigenvalues --- 0.19435 0.21999 0.22076 0.22771 0.24703 Eigenvalues --- 0.25857 0.27297 0.32984 0.33655 0.33678 Eigenvalues --- 0.33684 0.33844 0.34008 0.35940 0.39202 Eigenvalues --- 0.40108 0.41068 0.42024 0.43162 0.45090 Eigenvalues --- 0.46047 0.48418 0.49934 0.60856 0.72378 Eigenvalues --- 1.12619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.65463444D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86492 1.28682 -0.82305 -0.53377 0.20508 Iteration 1 RMS(Cart)= 0.00649878 RMS(Int)= 0.00002716 Iteration 2 RMS(Cart)= 0.00003047 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00002 0.00007 0.00003 0.00010 2.63299 R2 2.64573 0.00017 -0.00005 0.00003 -0.00001 2.64572 R3 2.05780 0.00004 -0.00005 0.00002 -0.00003 2.05777 R4 2.66391 0.00012 -0.00028 0.00006 -0.00023 2.66369 R5 2.05736 0.00004 -0.00023 0.00002 -0.00021 2.05715 R6 2.65408 0.00030 -0.00008 0.00002 -0.00007 2.65400 R7 2.81694 -0.00025 0.00068 -0.00003 0.00064 2.81758 R8 2.65537 -0.00007 0.00038 -0.00005 0.00033 2.65570 R9 2.83875 0.00039 -0.00116 -0.00007 -0.00122 2.83753 R10 2.63360 0.00007 -0.00009 -0.00001 -0.00009 2.63351 R11 2.05920 0.00006 -0.00021 0.00005 -0.00016 2.05904 R12 2.05646 0.00002 0.00006 0.00002 0.00009 2.05655 R13 2.10374 0.00004 -0.00054 0.00005 -0.00049 2.10326 R14 3.45706 0.00040 -0.00084 0.00003 -0.00082 3.45624 R15 2.09462 0.00008 -0.00011 0.00005 -0.00005 2.09457 R16 2.09581 0.00022 -0.00075 -0.00002 -0.00077 2.09504 R17 2.70280 0.00008 0.00006 -0.00010 -0.00004 2.70276 R18 2.09993 -0.00037 0.00163 0.00002 0.00165 2.10158 R19 3.17455 0.00014 -0.00096 -0.00090 -0.00185 3.17270 R20 2.77466 -0.00089 0.00107 -0.00013 0.00094 2.77560 A1 2.09431 0.00002 0.00002 0.00004 0.00006 2.09438 A2 2.09493 -0.00002 0.00004 0.00001 0.00005 2.09498 A3 2.09394 0.00000 -0.00006 -0.00005 -0.00011 2.09383 A4 2.10807 0.00006 -0.00045 -0.00005 -0.00051 2.10756 A5 2.08637 -0.00002 0.00018 0.00003 0.00022 2.08659 A6 2.08873 -0.00004 0.00027 0.00002 0.00030 2.08902 A7 2.07738 -0.00016 0.00081 -0.00003 0.00078 2.07816 A8 2.04758 -0.00004 0.00025 0.00028 0.00056 2.04814 A9 2.15814 0.00020 -0.00106 -0.00026 -0.00135 2.15679 A10 2.09106 0.00011 -0.00058 0.00009 -0.00048 2.09057 A11 2.12676 -0.00023 0.00048 -0.00078 -0.00032 2.12644 A12 2.06536 0.00012 0.00010 0.00069 0.00081 2.06617 A13 2.10640 0.00000 -0.00002 -0.00006 -0.00008 2.10632 A14 2.08899 -0.00003 0.00001 -0.00007 -0.00006 2.08893 A15 2.08780 0.00003 0.00001 0.00012 0.00014 2.08793 A16 2.08909 -0.00002 0.00022 0.00001 0.00023 2.08933 A17 2.09642 0.00000 -0.00011 -0.00007 -0.00018 2.09625 A18 2.09766 0.00002 -0.00012 0.00006 -0.00006 2.09761 A19 1.90178 0.00010 -0.00134 -0.00015 -0.00147 1.90031 A20 2.03829 0.00000 0.00039 -0.00009 0.00026 2.03854 A21 1.92220 0.00008 -0.00060 0.00024 -0.00035 1.92185 A22 1.88138 -0.00002 0.00095 0.00017 0.00115 1.88253 A23 1.85012 -0.00018 0.00184 0.00007 0.00191 1.85203 A24 1.86070 -0.00001 -0.00103 -0.00023 -0.00125 1.85945 A25 1.97129 -0.00015 0.00211 0.00021 0.00233 1.97362 A26 1.93479 0.00004 -0.00098 -0.00073 -0.00171 1.93308 A27 1.95097 -0.00005 0.00031 0.00025 0.00056 1.95153 A28 1.79105 0.00003 0.00098 0.00009 0.00108 1.79213 A29 1.90034 0.00013 -0.00226 -0.00007 -0.00234 1.89800 A30 1.90830 0.00001 -0.00019 0.00025 0.00005 1.90835 A31 1.76702 -0.00004 0.00052 0.00038 0.00085 1.76787 A32 1.82858 0.00010 -0.00111 -0.00057 -0.00168 1.82691 A33 1.89767 -0.00004 0.00116 0.00057 0.00174 1.89942 A34 2.04183 0.00007 0.00107 0.00034 0.00138 2.04321 D1 -0.00376 0.00001 -0.00038 0.00010 -0.00029 -0.00404 D2 -3.13848 0.00001 -0.00077 0.00007 -0.00071 -3.13919 D3 3.13578 0.00001 -0.00037 0.00005 -0.00031 3.13547 D4 0.00106 0.00001 -0.00076 0.00002 -0.00073 0.00033 D5 -0.00471 -0.00001 0.00088 -0.00022 0.00065 -0.00406 D6 3.14022 -0.00002 0.00100 -0.00020 0.00080 3.14103 D7 3.13893 -0.00002 0.00086 -0.00018 0.00068 3.13961 D8 0.00068 -0.00003 0.00098 -0.00015 0.00083 0.00151 D9 0.01065 0.00000 -0.00049 0.00002 -0.00048 0.01018 D10 -3.11728 0.00001 -0.00044 0.00055 0.00011 -3.11717 D11 -3.13782 0.00000 -0.00010 0.00005 -0.00005 -3.13788 D12 0.01743 0.00001 -0.00005 0.00058 0.00053 0.01796 D13 -0.00911 0.00000 0.00088 -0.00001 0.00087 -0.00823 D14 3.13154 -0.00002 0.00144 -0.00074 0.00069 3.13223 D15 3.11791 -0.00002 0.00084 -0.00058 0.00026 3.11817 D16 -0.02463 -0.00003 0.00139 -0.00131 0.00008 -0.02455 D17 1.17960 0.00001 0.00352 0.00629 0.00982 1.18943 D18 -2.96772 0.00007 0.00400 0.00634 0.01035 -2.95738 D19 -0.84288 0.00012 0.00241 0.00616 0.00857 -0.83431 D20 -1.94765 0.00003 0.00357 0.00685 0.01042 -1.93722 D21 0.18821 0.00009 0.00404 0.00690 0.01094 0.19916 D22 2.31306 0.00014 0.00245 0.00672 0.00917 2.32222 D23 0.00079 0.00000 -0.00041 -0.00011 -0.00052 0.00027 D24 -3.14110 0.00000 -0.00010 -0.00013 -0.00023 -3.14133 D25 -3.13989 0.00001 -0.00094 0.00060 -0.00035 -3.14024 D26 0.00141 0.00002 -0.00064 0.00058 -0.00006 0.00135 D27 -2.62433 0.00003 -0.00530 -0.00290 -0.00821 -2.63254 D28 -0.62539 0.00000 -0.00341 -0.00313 -0.00654 -0.63193 D29 1.50853 0.00001 -0.00414 -0.00316 -0.00730 1.50123 D30 0.51633 0.00001 -0.00476 -0.00363 -0.00839 0.50794 D31 2.51527 -0.00002 -0.00287 -0.00386 -0.00672 2.50855 D32 -1.63399 0.00000 -0.00360 -0.00388 -0.00748 -1.64148 D33 0.00620 0.00001 -0.00048 0.00023 -0.00025 0.00595 D34 -3.13874 0.00002 -0.00061 0.00020 -0.00040 -3.13914 D35 -3.13510 0.00001 -0.00079 0.00025 -0.00054 -3.13564 D36 0.00315 0.00002 -0.00091 0.00022 -0.00069 0.00245 D37 0.21310 -0.00012 -0.00603 -0.00704 -0.01308 0.20001 D38 -1.75938 -0.00009 -0.00713 -0.00762 -0.01474 -1.77412 D39 2.35952 0.00001 -0.00674 -0.00716 -0.01392 2.34560 D40 0.38704 0.00003 -0.00783 -0.00774 -0.01558 0.37147 D41 -1.94362 -0.00021 -0.00468 -0.00711 -0.01179 -1.95541 D42 2.36709 -0.00019 -0.00577 -0.00769 -0.01345 2.35363 D43 1.12857 0.00001 0.00046 0.00187 0.00232 1.13089 D44 -3.04534 -0.00013 0.00303 0.00181 0.00484 -3.04050 D45 -1.03003 0.00003 0.00087 0.00187 0.00274 -1.02729 D46 -0.88011 0.00008 0.00375 0.00311 0.00687 -0.87325 D47 1.03957 0.00016 0.00314 0.00283 0.00596 1.04554 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.029991 0.001800 NO RMS Displacement 0.006501 0.001200 NO Predicted change in Energy=-4.758752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.766646 -1.115534 0.086109 2 6 0 -3.379053 -1.128039 0.211645 3 6 0 -2.636815 0.067239 0.126455 4 6 0 -3.316447 1.279614 -0.075275 5 6 0 -4.716361 1.282934 -0.198527 6 6 0 -5.439774 0.094249 -0.122389 7 1 0 -0.760253 -0.561759 -0.660111 8 1 0 -5.327908 -2.046609 0.148137 9 1 0 -2.862880 -2.073082 0.371350 10 6 0 -1.153824 -0.037806 0.239519 11 6 0 -2.589022 2.590235 -0.163578 12 1 0 -5.242054 2.224371 -0.355248 13 1 0 -6.523493 0.105970 -0.221210 14 1 0 -3.197297 3.449229 0.184605 15 16 0 -0.228034 1.528438 0.426345 16 8 0 -1.473555 2.612153 0.731321 17 8 0 0.319119 1.798860 -0.909626 18 1 0 -2.235900 2.798050 -1.197456 19 1 0 -0.881634 -0.670707 1.107789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393317 0.000000 3 C 2.436547 1.409562 0.000000 4 C 2.804614 2.425497 1.404438 0.000000 5 C 2.415822 2.787369 2.430646 1.405333 0.000000 6 C 1.400053 2.419119 2.814113 2.432248 1.393591 7 H 4.112748 2.817578 2.129744 3.204187 4.389389 8 H 1.088927 2.155421 3.422105 3.893539 3.402943 9 H 2.150020 1.088598 2.166114 3.412589 3.875950 10 C 3.773263 2.478110 1.490999 2.551789 3.824644 11 C 4.305475 3.819752 2.540061 1.501556 2.497164 12 H 3.402319 3.876957 3.416508 2.163079 1.089595 13 H 2.161718 3.405531 3.902389 3.418170 2.156730 14 H 4.828004 4.580956 3.428612 2.188371 2.673422 15 S 5.263587 4.126970 2.833242 3.138762 4.538261 16 O 5.015616 4.229660 2.862800 2.412987 3.625911 17 O 5.945602 4.847727 3.579039 3.766045 5.111545 18 H 4.834083 4.325106 3.061177 2.175436 3.073455 19 H 4.041661 2.692457 2.142017 3.336420 4.497588 6 7 8 9 10 6 C 0.000000 7 H 4.755776 0.000000 8 H 2.160780 4.870474 0.000000 9 H 3.403157 2.787302 2.475254 0.000000 10 C 4.303229 1.112996 4.633208 2.660940 0.000000 11 C 3.789252 3.677772 5.394348 4.701879 3.021403 12 H 2.151915 5.286019 4.301399 4.965532 4.710075 13 H 1.088278 5.818370 2.489867 4.301102 5.391316 14 H 4.047079 4.768727 5.894495 5.535578 4.042055 15 S 5.433253 2.415071 6.234346 4.462777 1.828964 16 O 4.774888 3.538163 6.074554 4.900126 2.714107 17 O 6.057251 2.607647 6.913422 5.172809 2.619816 18 H 4.327947 3.708718 5.902699 5.155791 3.358253 19 H 4.782796 1.775408 4.752198 2.536599 1.108397 11 12 13 14 15 11 C 0.000000 12 H 2.684990 0.000000 13 H 4.653489 2.479451 0.000000 14 H 1.108649 2.443921 4.733461 0.000000 15 S 2.655124 5.122070 6.486567 3.544630 0.000000 16 O 1.430241 3.941141 5.717530 1.992707 1.678920 17 O 3.104858 5.604911 7.082452 4.035621 1.468783 18 H 1.112109 3.174174 5.155949 1.805108 2.877529 19 H 3.894263 5.434630 5.848079 4.815437 2.393281 16 17 18 19 16 O 0.000000 17 O 2.562778 0.000000 18 H 2.082285 2.758504 0.000000 19 H 3.356973 3.407423 4.379550 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029528 -0.869056 0.000811 2 6 0 -1.768788 -1.458264 0.069374 3 6 0 -0.601273 -0.669699 0.025335 4 6 0 -0.723728 0.725669 -0.076641 5 6 0 -1.999448 1.311416 -0.142973 6 6 0 -3.147207 0.521767 -0.108330 7 1 0 0.839855 -1.955612 -0.872098 8 1 0 -3.923619 -1.489946 0.030114 9 1 0 -1.685696 -2.540547 0.151862 10 6 0 0.708125 -1.381293 0.072130 11 6 0 0.477753 1.625412 -0.116352 12 1 0 -2.092664 2.394113 -0.222315 13 1 0 -4.131056 0.983774 -0.162537 14 1 0 0.281568 2.631361 0.306353 15 16 0 2.199020 -0.349867 0.313997 16 8 0 1.514207 1.124777 0.732600 17 8 0 2.792458 -0.234008 -1.024559 18 1 0 0.872339 1.742575 -1.149484 19 1 0 0.706199 -2.129714 0.889690 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3383342 0.6982411 0.5773910 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 341.6635967984 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000306 0.000297 -0.000217 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) = -0.780149820164E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9977 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 0.000143926 -0.000142329 0.000012670 2 6 -0.000279305 0.000064560 0.000103352 3 6 0.001108978 0.000109201 0.000331286 4 6 -0.001293132 -0.000370975 -0.000325890 5 6 0.000270372 -0.000013945 0.000033812 6 6 -0.000169394 0.000085648 0.000004254 7 1 0.000280948 -0.000153172 -0.000005035 8 1 -0.000019013 -0.000047999 0.000052773 9 1 0.000057203 -0.000067726 -0.000015088 10 6 -0.001336464 -0.000180245 -0.000005810 11 6 0.000939990 0.000508578 -0.001031875 12 1 -0.000025241 0.000102608 0.000006462 13 1 -0.000007173 -0.000010139 -0.000062796 14 1 -0.000351980 0.000074727 0.000352468 15 16 0.000993834 0.000343193 -0.001007685 16 8 -0.000019078 0.000520261 -0.000085079 17 8 -0.000391214 -0.000113979 0.001232694 18 1 -0.000198505 -0.000296662 0.000666395 19 1 0.000295250 -0.000411605 -0.000256909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336464 RMS 0.000475754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001287951 RMS 0.000221904 Search for a local minimum. Step number 18 out of a maximum of 111 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 11 12 13 14 15 16 17 18 DE= -5.30D-06 DEPred=-4.76D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 4.0455D+00 1.4206D-01 Trust test= 1.11D+00 RLast= 4.74D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00151 0.00552 0.00985 0.01826 0.01924 Eigenvalues --- 0.02022 0.02066 0.02126 0.02155 0.02218 Eigenvalues --- 0.02297 0.03604 0.06891 0.07258 0.07876 Eigenvalues --- 0.09296 0.10552 0.11763 0.12157 0.13422 Eigenvalues --- 0.15342 0.15961 0.16001 0.16014 0.16091 Eigenvalues --- 0.19445 0.21998 0.22087 0.22768 0.24739 Eigenvalues --- 0.25921 0.27263 0.33004 0.33655 0.33678 Eigenvalues --- 0.33684 0.33830 0.34042 0.36011 0.39200 Eigenvalues --- 0.40087 0.40986 0.42099 0.43221 0.45147 Eigenvalues --- 0.47280 0.48405 0.50640 0.60451 0.73737 Eigenvalues --- 1.11208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.58041424D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.69368 -5.77162 4.00630 -0.55231 -0.37604 Iteration 1 RMS(Cart)= 0.00808960 RMS(Int)= 0.00004135 Iteration 2 RMS(Cart)= 0.00004955 RMS(Int)= 0.00000635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 -0.00001 0.00002 0.00003 0.00005 2.63304 R2 2.64572 0.00020 0.00019 -0.00014 0.00004 2.64576 R3 2.05777 0.00005 0.00000 0.00000 0.00000 2.05777 R4 2.66369 0.00016 -0.00003 -0.00009 -0.00012 2.66357 R5 2.05715 0.00008 -0.00017 -0.00005 -0.00022 2.05693 R6 2.65400 0.00038 0.00005 0.00006 0.00011 2.65411 R7 2.81758 -0.00035 0.00017 -0.00011 0.00006 2.81764 R8 2.65570 -0.00019 0.00035 -0.00011 0.00024 2.65594 R9 2.83753 0.00066 -0.00076 -0.00012 -0.00089 2.83664 R10 2.63351 0.00009 -0.00008 -0.00003 -0.00012 2.63339 R11 2.05904 0.00010 -0.00014 0.00002 -0.00012 2.05892 R12 2.05655 0.00001 0.00008 0.00002 0.00010 2.05665 R13 2.10326 0.00018 -0.00053 -0.00010 -0.00064 2.10262 R14 3.45624 0.00072 -0.00027 -0.00013 -0.00040 3.45584 R15 2.09457 0.00011 0.00004 0.00011 0.00016 2.09472 R16 2.09504 0.00036 -0.00042 -0.00007 -0.00050 2.09455 R17 2.70276 0.00016 -0.00015 -0.00006 -0.00021 2.70255 R18 2.10158 -0.00074 0.00115 0.00022 0.00137 2.10295 R19 3.17270 0.00035 -0.00135 -0.00047 -0.00182 3.17088 R20 2.77560 -0.00129 0.00032 -0.00016 0.00016 2.77576 A1 2.09438 0.00002 0.00003 0.00008 0.00011 2.09449 A2 2.09498 -0.00003 0.00006 -0.00001 0.00006 2.09503 A3 2.09383 0.00001 -0.00009 -0.00008 -0.00017 2.09366 A4 2.10756 0.00011 -0.00032 -0.00010 -0.00042 2.10714 A5 2.08659 -0.00004 0.00018 0.00003 0.00021 2.08680 A6 2.08902 -0.00007 0.00014 0.00007 0.00021 2.08923 A7 2.07816 -0.00027 0.00053 -0.00001 0.00052 2.07868 A8 2.04814 -0.00006 0.00027 0.00046 0.00072 2.04886 A9 2.15679 0.00033 -0.00081 -0.00046 -0.00125 2.15554 A10 2.09057 0.00019 -0.00037 0.00008 -0.00030 2.09027 A11 2.12644 -0.00034 0.00031 -0.00107 -0.00074 2.12570 A12 2.06617 0.00014 0.00007 0.00099 0.00104 2.06721 A13 2.10632 -0.00001 -0.00002 -0.00008 -0.00010 2.10622 A14 2.08893 -0.00003 -0.00010 -0.00005 -0.00015 2.08878 A15 2.08793 0.00003 0.00012 0.00013 0.00025 2.08819 A16 2.08933 -0.00005 0.00015 0.00003 0.00018 2.08951 A17 2.09625 0.00002 -0.00014 -0.00008 -0.00022 2.09603 A18 2.09761 0.00003 -0.00002 0.00005 0.00004 2.09764 A19 1.90031 0.00019 -0.00068 -0.00008 -0.00076 1.89955 A20 2.03854 -0.00005 0.00024 0.00013 0.00040 2.03895 A21 1.92185 0.00012 0.00010 0.00016 0.00025 1.92210 A22 1.88253 -0.00007 0.00099 0.00051 0.00149 1.88402 A23 1.85203 -0.00028 0.00046 -0.00017 0.00029 1.85232 A24 1.85945 0.00005 -0.00106 -0.00058 -0.00165 1.85780 A25 1.97362 -0.00026 0.00126 0.00039 0.00164 1.97526 A26 1.93308 0.00011 -0.00053 -0.00096 -0.00147 1.93161 A27 1.95153 -0.00009 0.00032 0.00012 0.00044 1.95196 A28 1.79213 0.00000 0.00055 0.00047 0.00101 1.79314 A29 1.89800 0.00024 -0.00158 -0.00027 -0.00184 1.89616 A30 1.90835 0.00002 -0.00006 0.00028 0.00022 1.90857 A31 1.76787 -0.00002 0.00015 0.00065 0.00083 1.76870 A32 1.82691 0.00017 -0.00072 -0.00063 -0.00135 1.82556 A33 1.89942 -0.00011 0.00195 0.00008 0.00202 1.90144 A34 2.04321 -0.00002 0.00195 0.00057 0.00254 2.04575 D1 -0.00404 0.00001 -0.00016 0.00015 -0.00001 -0.00405 D2 -3.13919 0.00003 -0.00031 -0.00012 -0.00042 -3.13961 D3 3.13547 0.00001 -0.00007 0.00015 0.00008 3.13555 D4 0.00033 0.00002 -0.00021 -0.00012 -0.00034 -0.00001 D5 -0.00406 -0.00002 -0.00001 -0.00005 -0.00006 -0.00412 D6 3.14103 -0.00003 -0.00005 0.00002 -0.00003 3.14100 D7 3.13961 -0.00002 -0.00010 -0.00005 -0.00015 3.13946 D8 0.00151 -0.00003 -0.00014 0.00003 -0.00011 0.00140 D9 0.01018 0.00000 0.00037 -0.00031 0.00006 0.01023 D10 -3.11717 0.00003 0.00122 -0.00002 0.00120 -3.11598 D11 -3.13788 -0.00001 0.00051 -0.00004 0.00047 -3.13740 D12 0.01796 0.00001 0.00136 0.00025 0.00161 0.01957 D13 -0.00823 -0.00001 -0.00040 0.00037 -0.00003 -0.00827 D14 3.13223 -0.00002 -0.00078 -0.00018 -0.00096 3.13128 D15 3.11817 -0.00004 -0.00130 0.00007 -0.00123 3.11694 D16 -0.02455 -0.00005 -0.00167 -0.00048 -0.00215 -0.02670 D17 1.18943 0.00003 0.00395 0.00843 0.01238 1.20181 D18 -2.95738 0.00006 0.00489 0.00914 0.01404 -2.94334 D19 -0.83431 0.00019 0.00373 0.00859 0.01233 -0.82198 D20 -1.93722 0.00006 0.00483 0.00873 0.01356 -1.92366 D21 0.19916 0.00009 0.00577 0.00944 0.01522 0.21438 D22 2.32222 0.00022 0.00461 0.00889 0.01351 2.33573 D23 0.00027 0.00000 0.00024 -0.00027 -0.00004 0.00023 D24 -3.14133 0.00000 0.00066 -0.00046 0.00020 -3.14113 D25 -3.14024 0.00001 0.00060 0.00026 0.00085 -3.13939 D26 0.00135 0.00001 0.00102 0.00007 0.00109 0.00244 D27 -2.63254 0.00005 -0.00141 -0.00574 -0.00715 -2.63969 D28 -0.63193 -0.00005 -0.00030 -0.00552 -0.00583 -0.63776 D29 1.50123 0.00000 -0.00052 -0.00577 -0.00628 1.49495 D30 0.50794 0.00003 -0.00178 -0.00628 -0.00806 0.49988 D31 2.50855 -0.00006 -0.00067 -0.00607 -0.00674 2.50182 D32 -1.64148 -0.00002 -0.00089 -0.00631 -0.00719 -1.64867 D33 0.00595 0.00001 -0.00003 0.00011 0.00009 0.00604 D34 -3.13914 0.00002 0.00001 0.00004 0.00005 -3.13909 D35 -3.13564 0.00002 -0.00045 0.00030 -0.00015 -3.13579 D36 0.00245 0.00003 -0.00041 0.00022 -0.00018 0.00227 D37 0.20001 -0.00010 -0.00663 -0.01079 -0.01742 0.18259 D38 -1.77412 -0.00003 -0.00856 -0.01091 -0.01947 -1.79360 D39 2.34560 0.00006 -0.00656 -0.01039 -0.01694 2.32866 D40 0.37147 0.00013 -0.00849 -0.01050 -0.01899 0.35248 D41 -1.95541 -0.00026 -0.00608 -0.01063 -0.01671 -1.97213 D42 2.35363 -0.00019 -0.00801 -0.01075 -0.01876 2.33487 D43 1.13089 0.00001 -0.00102 0.00217 0.00115 1.13204 D44 -3.04050 -0.00024 0.00051 0.00243 0.00294 -3.03756 D45 -1.02729 0.00004 -0.00104 0.00247 0.00144 -1.02586 D46 -0.87325 0.00010 0.00419 0.00567 0.00985 -0.86340 D47 1.04554 0.00024 0.00412 0.00528 0.00940 1.05493 Item Value Threshold Converged? Maximum Force 0.001288 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.038839 0.001800 NO RMS Displacement 0.008092 0.001200 NO Predicted change in Energy=-6.842257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.767593 -1.115626 0.090084 2 6 0 -3.379742 -1.128181 0.213038 3 6 0 -2.637994 0.067094 0.124626 4 6 0 -3.317706 1.279417 -0.077550 5 6 0 -4.717981 1.282523 -0.198133 6 6 0 -5.441059 0.093908 -0.118924 7 1 0 -0.762895 -0.549414 -0.673112 8 1 0 -5.328951 -2.046474 0.154594 9 1 0 -2.863320 -2.072820 0.373537 10 6 0 -1.154543 -0.036544 0.233302 11 6 0 -2.589452 2.588910 -0.167740 12 1 0 -5.243809 2.223724 -0.355374 13 1 0 -6.525018 0.105307 -0.215716 14 1 0 -3.197616 3.450601 0.173060 15 16 0 -0.230840 1.528362 0.438661 16 8 0 -1.478195 2.611638 0.732184 17 8 0 0.335099 1.801132 -0.889073 18 1 0 -2.231171 2.793017 -1.201362 19 1 0 -0.879044 -0.678768 1.093753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393344 0.000000 3 C 2.436229 1.409499 0.000000 4 C 2.804729 2.425865 1.404497 0.000000 5 C 2.415916 2.787731 2.430594 1.405461 0.000000 6 C 1.400076 2.419242 2.813754 2.432236 1.393529 7 H 4.115904 2.822786 2.128959 3.197871 4.384553 8 H 1.088926 2.155479 3.421887 3.893654 3.402928 9 H 2.150075 1.088482 2.166093 3.412835 3.876197 10 C 3.773468 2.478627 1.491032 2.551011 3.824155 11 C 4.305155 3.819204 2.539172 1.501087 2.497641 12 H 3.402421 3.877255 3.416390 2.163047 1.089531 13 H 2.161651 3.405596 3.902083 3.418256 2.156740 14 H 4.829301 4.582578 3.429817 2.188897 2.673922 15 S 5.262538 4.125980 2.833428 3.139616 4.538764 16 O 5.012477 4.227486 2.861637 2.411282 3.623293 17 O 5.958498 4.857527 3.588002 3.778061 5.126400 18 H 4.835158 4.323833 3.058497 2.175889 3.077707 19 H 4.039680 2.689074 2.142294 3.339688 4.500341 6 7 8 9 10 6 C 0.000000 7 H 4.754599 0.000000 8 H 2.160697 4.875976 0.000000 9 H 3.403229 2.797861 2.475473 0.000000 10 C 4.302941 1.112659 4.633755 2.661955 0.000000 11 C 3.789339 3.666169 5.394028 4.701033 3.018743 12 H 2.151960 5.279189 4.301384 4.965715 4.709293 13 H 1.088331 5.817210 2.489551 4.301104 5.391079 14 H 4.047924 4.758571 5.895826 5.537159 4.042024 15 S 5.432766 2.415839 6.233047 4.461244 1.828751 16 O 4.771545 3.532529 6.071238 4.898096 2.714130 17 O 6.072212 2.603325 6.926382 5.179920 2.618361 18 H 4.331309 3.688730 5.903856 5.153279 3.350194 19 H 4.783262 1.775397 4.749138 2.529712 1.108480 11 12 13 14 15 11 C 0.000000 12 H 2.685922 0.000000 13 H 4.653952 2.479656 0.000000 14 H 1.108386 2.443640 4.734316 0.000000 15 S 2.656226 5.122878 6.486137 3.545040 0.000000 16 O 1.430129 3.938668 5.714073 1.993210 1.677956 17 O 3.113506 5.620288 7.098623 4.040910 1.468867 18 H 1.112834 3.180530 5.160659 1.804291 2.879298 19 H 3.898023 5.438345 5.848633 4.824432 2.391806 16 17 18 19 16 O 0.000000 17 O 2.563870 0.000000 18 H 2.082900 2.768954 0.000000 19 H 3.363998 3.399360 4.375967 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029787 -0.870990 0.004837 2 6 0 -1.768362 -1.459314 0.068772 3 6 0 -0.601958 -0.669469 0.020453 4 6 0 -0.725636 0.725891 -0.080965 5 6 0 -2.002239 1.310537 -0.142575 6 6 0 -3.149014 0.519762 -0.103820 7 1 0 0.842530 -1.941067 -0.890019 8 1 0 -3.923359 -1.492462 0.037454 9 1 0 -1.683989 -2.541379 0.151304 10 6 0 0.708943 -1.378760 0.060757 11 6 0 0.475420 1.625278 -0.123724 12 1 0 -2.096553 2.393093 -0.221669 13 1 0 -4.133585 0.980766 -0.154420 14 1 0 0.280197 2.633766 0.292638 15 16 0 2.197232 -0.348104 0.319744 16 8 0 1.509926 1.126969 0.728776 17 8 0 2.806999 -0.237163 -1.011964 18 1 0 0.871721 1.737837 -1.157492 19 1 0 0.707715 -2.136951 0.869381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3428358 0.6974747 0.5766339 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 341.6301404439 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000298 0.000377 -0.000317 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) = -0.780269847673E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9977 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 0.000157242 -0.000151900 0.000021670 2 6 -0.000356576 0.000151263 0.000131380 3 6 0.001251191 0.000215659 0.000338482 4 6 -0.001631303 -0.000600399 -0.000332119 5 6 0.000430785 0.000025110 0.000029371 6 6 -0.000218588 0.000049147 -0.000003093 7 1 0.000413511 -0.000203201 -0.000139936 8 1 -0.000011984 -0.000058188 0.000052299 9 1 0.000080814 -0.000109606 -0.000028610 10 6 -0.001583012 -0.000350866 0.000221909 11 6 0.001219250 0.000628787 -0.001594439 12 1 -0.000049521 0.000123071 0.000016912 13 1 0.000010909 -0.000000699 -0.000062596 14 1 -0.000425278 0.000080693 0.000481386 15 16 0.001246844 0.000363372 -0.001133772 16 8 -0.000059854 0.000813361 0.000036632 17 8 -0.000488658 -0.000075491 0.001312860 18 1 -0.000273341 -0.000404614 0.000974719 19 1 0.000287568 -0.000495501 -0.000323054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001631303 RMS 0.000597363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001389011 RMS 0.000273899 Search for a local minimum. Step number 19 out of a maximum of 111 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 11 12 13 14 15 16 17 18 19 DE= -1.20D-05 DEPred=-6.84D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 4.0455D+00 1.7999D-01 Trust test= 1.75D+00 RLast= 6.00D-02 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00036 0.00493 0.00967 0.01827 0.01926 Eigenvalues --- 0.02020 0.02063 0.02126 0.02154 0.02212 Eigenvalues --- 0.02297 0.03615 0.06839 0.07273 0.07835 Eigenvalues --- 0.09640 0.10474 0.11758 0.12188 0.13464 Eigenvalues --- 0.15396 0.15998 0.16002 0.16014 0.16095 Eigenvalues --- 0.19907 0.21998 0.22114 0.22763 0.24792 Eigenvalues --- 0.25990 0.27240 0.33055 0.33655 0.33678 Eigenvalues --- 0.33684 0.33820 0.34116 0.36160 0.39213 Eigenvalues --- 0.40025 0.40833 0.42179 0.43164 0.45136 Eigenvalues --- 0.48272 0.48376 0.53503 0.60070 0.77482 Eigenvalues --- 1.23995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.45708053D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.08276 0.11005 -2.19281 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04970426 RMS(Int)= 0.00153176 Iteration 2 RMS(Cart)= 0.00182697 RMS(Int)= 0.00036448 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00036448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00032 0.00018 0.00056 2.63360 R2 2.64576 0.00020 0.00007 0.00011 0.00034 2.64610 R3 2.05777 0.00006 -0.00007 0.00008 0.00001 2.05778 R4 2.66357 0.00016 -0.00075 -0.00020 -0.00104 2.66253 R5 2.05693 0.00013 -0.00092 -0.00026 -0.00118 2.05576 R6 2.65411 0.00038 0.00007 0.00062 0.00050 2.65461 R7 2.81764 -0.00036 0.00154 -0.00074 0.00055 2.81820 R8 2.65594 -0.00030 0.00122 -0.00019 0.00097 2.65691 R9 2.83664 0.00086 -0.00452 -0.00049 -0.00480 2.83184 R10 2.63339 0.00013 -0.00045 0.00004 -0.00032 2.63307 R11 2.05892 0.00013 -0.00061 -0.00006 -0.00067 2.05825 R12 2.05665 -0.00001 0.00040 0.00016 0.00056 2.05721 R13 2.10262 0.00035 -0.00239 -0.00081 -0.00321 2.09942 R14 3.45584 0.00096 -0.00263 -0.00005 -0.00289 3.45295 R15 2.09472 0.00011 0.00021 0.00043 0.00064 2.09536 R16 2.09455 0.00044 -0.00272 -0.00032 -0.00305 2.09150 R17 2.70255 0.00023 -0.00052 -0.00021 -0.00052 2.70203 R18 2.10295 -0.00107 0.00648 0.00106 0.00753 2.11049 R19 3.17088 0.00050 -0.00785 -0.00149 -0.00922 3.16165 R20 2.77576 -0.00139 0.00239 -0.00072 0.00167 2.77743 A1 2.09449 0.00001 0.00037 0.00029 0.00069 2.09518 A2 2.09503 -0.00003 0.00022 -0.00007 0.00014 2.09517 A3 2.09366 0.00002 -0.00059 -0.00022 -0.00083 2.09283 A4 2.10714 0.00015 -0.00198 -0.00049 -0.00270 2.10444 A5 2.08680 -0.00006 0.00090 0.00020 0.00122 2.08801 A6 2.08923 -0.00009 0.00109 0.00029 0.00149 2.09072 A7 2.07868 -0.00034 0.00280 0.00023 0.00329 2.08197 A8 2.04886 -0.00008 0.00271 0.00170 0.00535 2.05421 A9 2.15554 0.00041 -0.00556 -0.00196 -0.00873 2.14681 A10 2.09027 0.00026 -0.00169 0.00013 -0.00151 2.08877 A11 2.12570 -0.00038 -0.00226 -0.00311 -0.00613 2.11957 A12 2.06721 0.00013 0.00394 0.00298 0.00762 2.07483 A13 2.10622 -0.00001 -0.00038 -0.00033 -0.00088 2.10534 A14 2.08878 -0.00001 -0.00045 -0.00021 -0.00057 2.08821 A15 2.08819 0.00002 0.00083 0.00054 0.00145 2.08963 A16 2.08951 -0.00007 0.00089 0.00017 0.00112 2.09063 A17 2.09603 0.00004 -0.00084 -0.00025 -0.00112 2.09491 A18 2.09764 0.00003 -0.00005 0.00008 0.00000 2.09764 A19 1.89955 0.00023 -0.00481 -0.00005 -0.00436 1.89519 A20 2.03895 -0.00011 0.00141 0.00050 0.00010 2.03905 A21 1.92210 0.00014 -0.00024 0.00112 0.00137 1.92347 A22 1.88402 -0.00011 0.00561 0.00232 0.00847 1.89249 A23 1.85232 -0.00032 0.00479 -0.00165 0.00298 1.85530 A24 1.85780 0.00013 -0.00618 -0.00248 -0.00809 1.84970 A25 1.97526 -0.00033 0.00852 0.00151 0.01029 1.98555 A26 1.93161 0.00017 -0.00682 -0.00326 -0.01048 1.92112 A27 1.95196 -0.00011 0.00213 0.00058 0.00264 1.95460 A28 1.79314 -0.00007 0.00447 0.00174 0.00646 1.79960 A29 1.89616 0.00032 -0.00896 -0.00133 -0.01032 1.88583 A30 1.90857 0.00003 0.00057 0.00086 0.00148 1.91005 A31 1.76870 0.00004 0.00359 0.00186 0.00364 1.77233 A32 1.82556 0.00019 -0.00648 -0.00201 -0.00832 1.81724 A33 1.90144 -0.00017 0.00803 0.00124 0.00967 1.91110 A34 2.04575 -0.00015 0.00831 0.00331 0.01081 2.05655 D1 -0.00405 0.00002 -0.00064 -0.00003 -0.00067 -0.00472 D2 -3.13961 0.00004 -0.00243 -0.00027 -0.00272 3.14086 D3 3.13555 0.00001 -0.00052 0.00035 -0.00017 3.13537 D4 -0.00001 0.00003 -0.00232 0.00010 -0.00222 -0.00223 D5 -0.00412 -0.00002 0.00130 -0.00038 0.00093 -0.00319 D6 3.14100 -0.00003 0.00171 -0.00043 0.00128 -3.14091 D7 3.13946 -0.00001 0.00119 -0.00075 0.00044 3.13990 D8 0.00140 -0.00002 0.00159 -0.00081 0.00078 0.00218 D9 0.01023 0.00000 -0.00093 0.00010 -0.00084 0.00939 D10 -3.11598 0.00004 0.00274 0.00187 0.00458 -3.11140 D11 -3.13740 -0.00003 0.00086 0.00034 0.00120 -3.13620 D12 0.01957 0.00002 0.00453 0.00211 0.00662 0.02620 D13 -0.00827 0.00000 0.00184 0.00022 0.00209 -0.00618 D14 3.13128 -0.00001 -0.00047 -0.00232 -0.00274 3.12854 D15 3.11694 -0.00006 -0.00199 -0.00163 -0.00349 3.11345 D16 -0.02670 -0.00006 -0.00430 -0.00417 -0.00832 -0.03502 D17 1.20181 0.00007 0.04733 0.02934 0.07689 1.27870 D18 -2.94334 0.00003 0.05192 0.03277 0.08470 -2.85864 D19 -0.82198 0.00024 0.04447 0.03073 0.07504 -0.74694 D20 -1.92366 0.00013 0.05110 0.03117 0.08240 -1.84126 D21 0.21438 0.00009 0.05570 0.03460 0.09022 0.30459 D22 2.33573 0.00029 0.04824 0.03256 0.08056 2.41629 D23 0.00023 0.00000 -0.00122 -0.00063 -0.00187 -0.00165 D24 -3.14113 -0.00001 -0.00010 -0.00039 -0.00050 3.14155 D25 -3.13939 0.00000 0.00102 0.00183 0.00285 -3.13654 D26 0.00244 0.00000 0.00214 0.00208 0.00422 0.00666 D27 -2.63969 0.00006 -0.03288 -0.01723 -0.05004 -2.68973 D28 -0.63776 -0.00012 -0.02647 -0.01624 -0.04251 -0.68027 D29 1.49495 -0.00003 -0.02910 -0.01705 -0.04621 1.44874 D30 0.49988 0.00006 -0.03517 -0.01975 -0.05485 0.44504 D31 2.50182 -0.00012 -0.02876 -0.01875 -0.04731 2.45450 D32 -1.64867 -0.00004 -0.03139 -0.01957 -0.05101 -1.69968 D33 0.00604 0.00001 -0.00038 0.00071 0.00034 0.00638 D34 -3.13909 0.00002 -0.00078 0.00076 -0.00001 -3.13910 D35 -3.13579 0.00002 -0.00150 0.00046 -0.00104 -3.13682 D36 0.00227 0.00003 -0.00190 0.00052 -0.00138 0.00089 D37 0.18259 -0.00006 -0.06498 -0.03887 -0.10392 0.07867 D38 -1.79360 0.00004 -0.07288 -0.04024 -0.11298 -1.90657 D39 2.32866 0.00008 -0.06580 -0.03669 -0.10274 2.22592 D40 0.35248 0.00018 -0.07371 -0.03806 -0.11180 0.24068 D41 -1.97213 -0.00027 -0.06067 -0.03870 -0.09934 -2.07147 D42 2.33487 -0.00017 -0.06858 -0.04007 -0.10840 2.22647 D43 1.13204 0.00001 0.00748 0.00535 0.01247 1.14450 D44 -3.03756 -0.00033 0.01674 0.00652 0.02309 -3.01447 D45 -1.02586 0.00002 0.00900 0.00623 0.01515 -1.01071 D46 -0.86340 0.00012 0.03557 0.02096 0.05691 -0.80649 D47 1.05493 0.00029 0.03265 0.01996 0.05256 1.10749 Item Value Threshold Converged? Maximum Force 0.001389 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.243270 0.001800 NO RMS Displacement 0.049807 0.001200 NO Predicted change in Energy=-3.419554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.772897 -1.116225 0.113277 2 6 0 -3.383364 -1.129386 0.219397 3 6 0 -2.645061 0.065864 0.112499 4 6 0 -3.325310 1.277877 -0.091547 5 6 0 -4.727589 1.280521 -0.193386 6 6 0 -5.448636 0.092236 -0.095796 7 1 0 -0.778065 -0.469776 -0.748818 8 1 0 -5.334479 -2.045894 0.191441 9 1 0 -2.865251 -2.071935 0.382494 10 6 0 -1.159025 -0.027446 0.196409 11 6 0 -2.589651 2.579264 -0.195634 12 1 0 -5.254492 2.220554 -0.351556 13 1 0 -6.534107 0.102309 -0.178011 14 1 0 -3.195785 3.458670 0.094528 15 16 0 -0.251758 1.526521 0.513880 16 8 0 -1.508329 2.607873 0.739459 17 8 0 0.421326 1.815469 -0.760340 18 1 0 -2.195171 2.755451 -1.225504 19 1 0 -0.864184 -0.724143 1.007063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393642 0.000000 3 C 2.434137 1.408950 0.000000 4 C 2.805207 2.427956 1.404759 0.000000 5 C 2.416709 2.790158 2.430201 1.405974 0.000000 6 C 1.400254 2.420136 2.811425 2.431928 1.393360 7 H 4.137606 2.856590 2.124724 3.158283 4.355546 8 H 1.088930 2.155834 3.420340 3.894136 3.403151 9 H 2.150575 1.087860 2.166002 3.414324 3.878002 10 C 3.775239 2.482435 1.491326 2.545502 3.820650 11 C 4.303327 3.815274 2.532823 1.498545 2.501503 12 H 3.403248 3.879331 3.415723 2.162865 1.089177 13 H 2.161373 3.406199 3.900052 3.418452 2.156833 14 H 4.839142 4.593587 3.437259 2.192546 2.678367 15 S 5.252170 4.116736 2.832406 3.142466 4.538040 16 O 4.991835 4.213470 2.854303 2.400184 3.604955 17 O 6.028100 4.909961 3.636715 3.843641 5.207584 18 H 4.840133 4.311787 3.037521 2.178601 3.107062 19 H 4.028724 2.670375 2.143800 3.357405 4.515047 6 7 8 9 10 6 C 0.000000 7 H 4.749371 0.000000 8 H 2.160355 4.912142 0.000000 9 H 3.403862 2.864110 2.476745 0.000000 10 C 4.301218 1.110963 4.637734 2.669414 0.000000 11 C 3.790655 3.589498 5.392216 4.695086 2.999221 12 H 2.152404 5.237756 4.301607 4.967168 4.703894 13 H 1.088627 5.812497 2.488047 4.301396 5.389670 14 H 4.055174 4.689274 5.906236 5.547951 4.038784 15 S 5.425534 2.420042 6.220946 4.449325 1.827220 16 O 4.748905 3.495737 6.049570 4.885618 2.713268 17 O 6.153666 2.580894 6.996092 5.217238 2.609447 18 H 4.353618 3.554927 5.908968 5.132087 3.292408 19 H 4.785391 1.776299 4.732420 2.492167 1.108818 11 12 13 14 15 11 C 0.000000 12 H 2.693392 0.000000 13 H 4.657720 2.480826 0.000000 14 H 1.106774 2.443398 4.741712 0.000000 15 S 2.660343 5.124257 6.478812 3.546315 0.000000 16 O 1.429852 3.920978 5.690172 1.996823 1.673075 17 O 3.157255 5.704919 7.186938 4.063792 1.469752 18 H 1.116821 3.226352 5.192570 1.799509 2.883154 19 H 3.916148 5.458194 5.851107 4.874936 2.384069 16 17 18 19 16 O 0.000000 17 O 2.569216 0.000000 18 H 2.086771 2.818865 0.000000 19 H 3.404242 3.350504 4.343208 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029863 -0.881694 0.029118 2 6 0 -1.764824 -1.465446 0.063009 3 6 0 -0.605427 -0.668243 -0.010528 4 6 0 -0.735876 0.727093 -0.107316 5 6 0 -2.016744 1.306115 -0.136910 6 6 0 -3.157760 0.508954 -0.073122 7 1 0 0.860121 -1.849124 -0.996500 8 1 0 -3.920193 -1.506529 0.080701 9 1 0 -1.673222 -2.546469 0.143239 10 6 0 0.714446 -1.362494 -0.008467 11 6 0 0.464512 1.621838 -0.171628 12 1 0 -2.117282 2.388045 -0.211927 13 1 0 -4.146049 0.964726 -0.098929 14 1 0 0.277038 2.647078 0.200776 15 16 0 2.184094 -0.338908 0.353667 16 8 0 1.484070 1.139044 0.706944 17 8 0 2.887531 -0.253280 -0.933971 18 1 0 0.873183 1.699477 -1.208088 19 1 0 0.717316 -2.177525 0.743326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3693016 0.6938289 0.5730470 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 341.5025334834 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001484 0.002113 -0.001734 Ang= 0.36 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) = -0.780609784836E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9977 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 0.000243912 -0.000135345 0.000059636 2 6 -0.000863766 0.000604316 0.000268710 3 6 0.002184571 0.000635503 0.000479882 4 6 -0.003580043 -0.001702197 -0.000471883 5 6 0.001247967 0.000188149 -0.000037478 6 6 -0.000413402 -0.000155761 -0.000008165 7 1 0.001169244 -0.000451066 -0.000778076 8 1 0.000018675 -0.000096668 0.000062328 9 1 0.000202707 -0.000318788 -0.000087481 10 6 -0.003153730 -0.001529245 0.001268674 11 6 0.002777919 0.001251462 -0.004505050 12 1 -0.000167330 0.000229748 0.000067242 13 1 0.000118510 0.000036948 -0.000078444 14 1 -0.000883381 0.000124181 0.001208627 15 16 0.002943827 0.000646968 -0.001821054 16 8 -0.000270866 0.002474188 0.000541826 17 8 -0.001111603 0.000089903 0.001957824 18 1 -0.000793728 -0.000916572 0.002645890 19 1 0.000330518 -0.000975724 -0.000773008 ------------------------------------------------------------------- Cartesian Forces: Max 0.004505050 RMS 0.001367990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002864847 RMS 0.000626672 Search for a local minimum. Step number 20 out of a maximum of 111 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 13 14 15 16 17 18 19 20 DE= -3.40D-05 DEPred=-3.42D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 4.0455D+00 1.0861D+00 Trust test= 9.94D-01 RLast= 3.62D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00500 0.00960 0.01830 0.01933 Eigenvalues --- 0.02020 0.02068 0.02126 0.02153 0.02209 Eigenvalues --- 0.02297 0.03635 0.06825 0.07293 0.07823 Eigenvalues --- 0.09462 0.10511 0.11745 0.12162 0.13400 Eigenvalues --- 0.15321 0.16000 0.16008 0.16016 0.16084 Eigenvalues --- 0.20100 0.21998 0.22200 0.22776 0.24803 Eigenvalues --- 0.25810 0.27243 0.33076 0.33654 0.33678 Eigenvalues --- 0.33684 0.33815 0.34133 0.36148 0.39113 Eigenvalues --- 0.39926 0.40779 0.42172 0.43168 0.45017 Eigenvalues --- 0.48334 0.48404 0.53947 0.59848 0.78174 Eigenvalues --- 1.09394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.10058753D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.10439 4.27201 -2.26263 -1.11376 0.00000 Iteration 1 RMS(Cart)= 0.01510167 RMS(Int)= 0.00027348 Iteration 2 RMS(Cart)= 0.00017496 RMS(Int)= 0.00023433 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63360 -0.00015 -0.00022 0.00031 0.00013 2.63373 R2 2.64610 0.00012 -0.00016 0.00039 0.00032 2.64642 R3 2.05778 0.00008 -0.00004 0.00012 0.00008 2.05786 R4 2.66253 0.00019 0.00028 -0.00025 -0.00003 2.66250 R5 2.05576 0.00036 0.00008 -0.00028 -0.00020 2.05556 R6 2.65461 0.00061 -0.00015 0.00060 0.00034 2.65495 R7 2.81820 -0.00041 0.00043 -0.00117 -0.00090 2.81730 R8 2.65691 -0.00090 0.00031 -0.00020 0.00008 2.65698 R9 2.83184 0.00193 -0.00005 -0.00058 -0.00049 2.83135 R10 2.63307 0.00024 -0.00022 0.00017 0.00001 2.63308 R11 2.05825 0.00027 0.00001 -0.00005 -0.00004 2.05820 R12 2.05721 -0.00011 -0.00006 0.00022 0.00016 2.05737 R13 2.09942 0.00124 0.00018 -0.00091 -0.00073 2.09868 R14 3.45295 0.00256 0.00032 -0.00002 0.00015 3.45310 R15 2.09536 0.00014 -0.00010 0.00056 0.00046 2.09582 R16 2.09150 0.00090 0.00019 -0.00044 -0.00025 2.09125 R17 2.70203 0.00064 -0.00028 -0.00011 -0.00026 2.70176 R18 2.11049 -0.00286 -0.00028 0.00133 0.00105 2.11154 R19 3.16165 0.00146 0.00005 -0.00217 -0.00205 3.15960 R20 2.77743 -0.00219 0.00008 -0.00088 -0.00080 2.77663 A1 2.09518 0.00000 -0.00017 0.00037 0.00022 2.09540 A2 2.09517 -0.00007 0.00012 -0.00011 0.00000 2.09517 A3 2.09283 0.00008 0.00005 -0.00026 -0.00023 2.09261 A4 2.10444 0.00037 0.00045 -0.00086 -0.00055 2.10389 A5 2.08801 -0.00016 -0.00015 0.00038 0.00029 2.08831 A6 2.09072 -0.00021 -0.00029 0.00048 0.00026 2.09098 A7 2.08197 -0.00078 -0.00031 0.00060 0.00045 2.08242 A8 2.05421 -0.00010 -0.00175 0.00292 0.00176 2.05597 A9 2.14681 0.00088 0.00208 -0.00356 -0.00224 2.14457 A10 2.08877 0.00060 -0.00021 0.00016 -0.00002 2.08874 A11 2.11957 -0.00062 0.00261 -0.00448 -0.00232 2.11725 A12 2.07483 0.00002 -0.00240 0.00430 0.00233 2.07716 A13 2.10534 -0.00003 0.00036 -0.00056 -0.00030 2.10504 A14 2.08821 0.00005 -0.00007 -0.00019 -0.00021 2.08800 A15 2.08963 -0.00002 -0.00029 0.00075 0.00051 2.09014 A16 2.09063 -0.00015 -0.00013 0.00029 0.00020 2.09083 A17 2.09491 0.00012 0.00007 -0.00034 -0.00029 2.09462 A18 2.09764 0.00002 0.00006 0.00005 0.00009 2.09773 A19 1.89519 0.00058 -0.00030 0.00027 0.00028 1.89547 A20 2.03905 -0.00050 0.00156 -0.00102 -0.00064 2.03841 A21 1.92347 0.00029 -0.00076 0.00198 0.00155 1.92503 A22 1.89249 -0.00036 -0.00128 0.00341 0.00248 1.89497 A23 1.85530 -0.00063 0.00043 -0.00208 -0.00175 1.85355 A24 1.84970 0.00057 0.00028 -0.00273 -0.00209 1.84762 A25 1.98555 -0.00073 -0.00109 0.00231 0.00138 1.98693 A26 1.92112 0.00047 0.00252 -0.00426 -0.00196 1.91916 A27 1.95460 -0.00024 -0.00028 0.00069 0.00037 1.95497 A28 1.79960 -0.00037 -0.00117 0.00234 0.00132 1.80092 A29 1.88583 0.00080 0.00043 -0.00189 -0.00148 1.88435 A30 1.91005 0.00008 -0.00053 0.00095 0.00044 1.91050 A31 1.77233 0.00034 0.00048 0.00141 0.00069 1.77302 A32 1.81724 0.00038 0.00103 -0.00285 -0.00169 1.81554 A33 1.91110 -0.00046 0.00010 0.00205 0.00242 1.91353 A34 2.05655 -0.00072 0.00042 0.00436 0.00427 2.06082 D1 -0.00472 0.00004 0.00026 -0.00019 0.00007 -0.00465 D2 3.14086 0.00012 0.00022 -0.00043 -0.00022 3.14064 D3 3.13537 0.00000 0.00007 0.00035 0.00042 3.13579 D4 -0.00223 0.00008 0.00002 0.00011 0.00013 -0.00210 D5 -0.00319 -0.00004 -0.00032 -0.00053 -0.00085 -0.00404 D6 -3.14091 -0.00005 -0.00034 -0.00060 -0.00094 3.14134 D7 3.13990 0.00000 -0.00013 -0.00107 -0.00120 3.13870 D8 0.00218 -0.00001 -0.00015 -0.00114 -0.00129 0.00089 D9 0.00939 -0.00001 0.00041 0.00035 0.00075 0.01014 D10 -3.11140 0.00013 0.00007 0.00247 0.00252 -3.10887 D11 -3.13620 -0.00010 0.00045 0.00059 0.00104 -3.13516 D12 0.02620 0.00005 0.00011 0.00271 0.00282 0.02901 D13 -0.00618 -0.00002 -0.00102 0.00020 -0.00079 -0.00697 D14 3.12854 0.00001 0.00000 -0.00331 -0.00327 3.12527 D15 3.11345 -0.00019 -0.00074 -0.00195 -0.00261 3.11084 D16 -0.03502 -0.00015 0.00027 -0.00546 -0.00508 -0.04010 D17 1.27870 0.00024 -0.01612 0.03989 0.02392 1.30261 D18 -2.85864 -0.00012 -0.01694 0.04393 0.02700 -2.83164 D19 -0.74694 0.00050 -0.01604 0.04113 0.02500 -0.72194 D20 -1.84126 0.00042 -0.01641 0.04204 0.02572 -1.81554 D21 0.30459 0.00005 -0.01723 0.04607 0.02880 0.33340 D22 2.41629 0.00068 -0.01633 0.04328 0.02680 2.44309 D23 -0.00165 0.00003 0.00097 -0.00094 0.00002 -0.00163 D24 3.14155 -0.00002 0.00085 -0.00035 0.00049 -3.14114 D25 -3.13654 0.00000 -0.00005 0.00252 0.00245 -3.13408 D26 0.00666 -0.00005 -0.00017 0.00310 0.00293 0.00959 D27 -2.68973 0.00016 0.01155 -0.02218 -0.01060 -2.70033 D28 -0.68027 -0.00043 0.01112 -0.02065 -0.00940 -0.68967 D29 1.44874 -0.00016 0.01203 -0.02197 -0.00996 1.43878 D30 0.44504 0.00020 0.01258 -0.02568 -0.01307 0.43197 D31 2.45450 -0.00040 0.01215 -0.02415 -0.01187 2.44264 D32 -1.69968 -0.00013 0.01306 -0.02547 -0.01243 -1.71211 D33 0.00638 0.00000 -0.00030 0.00110 0.00081 0.00718 D34 -3.13910 0.00002 -0.00028 0.00116 0.00089 -3.13820 D35 -3.13682 0.00005 -0.00018 0.00051 0.00033 -3.13650 D36 0.00089 0.00007 -0.00015 0.00058 0.00042 0.00130 D37 0.07867 0.00011 0.01967 -0.05259 -0.03294 0.04573 D38 -1.90657 0.00036 0.01901 -0.05437 -0.03525 -1.94182 D39 2.22592 0.00022 0.01932 -0.05017 -0.03100 2.19492 D40 0.24068 0.00047 0.01866 -0.05195 -0.03331 0.20737 D41 -2.07147 -0.00039 0.01941 -0.05233 -0.03289 -2.10437 D42 2.22647 -0.00014 0.01875 -0.05411 -0.03520 2.19127 D43 1.14450 -0.00002 -0.00470 0.00502 0.00008 1.14458 D44 -3.01447 -0.00085 -0.00536 0.00695 0.00148 -3.01299 D45 -1.01071 -0.00009 -0.00567 0.00635 0.00063 -1.01009 D46 -0.80649 0.00021 -0.01006 0.02982 0.01999 -0.78650 D47 1.10749 0.00062 -0.00870 0.02798 0.01924 1.12674 Item Value Threshold Converged? Maximum Force 0.002865 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.077350 0.001800 NO RMS Displacement 0.015112 0.001200 NO Predicted change in Energy=-2.332619D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.774463 -1.116161 0.121356 2 6 0 -3.384506 -1.129336 0.222710 3 6 0 -2.646915 0.065681 0.108726 4 6 0 -3.327805 1.277333 -0.096564 5 6 0 -4.730466 1.279828 -0.193585 6 6 0 -5.450935 0.091697 -0.089951 7 1 0 -0.782471 -0.445418 -0.771596 8 1 0 -5.336083 -2.045352 0.205304 9 1 0 -2.865883 -2.071142 0.387754 10 6 0 -1.160717 -0.024713 0.184079 11 6 0 -2.589699 2.576814 -0.203408 12 1 0 -5.257578 2.219481 -0.353161 13 1 0 -6.536714 0.101114 -0.169244 14 1 0 -3.195740 3.459753 0.075507 15 16 0 -0.258050 1.524679 0.535647 16 8 0 -1.515847 2.607150 0.739989 17 8 0 0.447257 1.818448 -0.719409 18 1 0 -2.186772 2.746258 -1.231741 19 1 0 -0.858444 -0.738309 0.977441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393710 0.000000 3 C 2.433797 1.408934 0.000000 4 C 2.805196 2.428417 1.404940 0.000000 5 C 2.416999 2.790874 2.430376 1.406015 0.000000 6 C 1.400424 2.420498 2.811170 2.431761 1.393367 7 H 4.145269 2.868270 2.124227 3.146786 4.347095 8 H 1.088972 2.155932 3.420147 3.894168 3.403337 9 H 2.150729 1.087754 2.166060 3.414707 3.878612 10 C 3.775493 2.483328 1.490850 2.543689 3.819367 11 C 4.303107 3.814294 2.531105 1.498288 2.503029 12 H 3.403685 3.880026 3.415809 2.162755 1.089155 13 H 2.161420 3.406472 3.899879 3.418461 2.156963 14 H 4.840811 4.595327 3.438319 2.193172 2.679527 15 S 5.248205 4.112961 2.831539 3.143924 4.538087 16 O 4.986414 4.209606 2.852521 2.398212 3.600989 17 O 6.048567 4.925385 3.651287 3.864172 5.232152 18 H 4.842034 4.309318 3.032174 2.179065 3.114252 19 H 4.026271 2.665241 2.144690 3.363636 4.520701 6 7 8 9 10 6 C 0.000000 7 H 4.748440 0.000000 8 H 2.160404 4.924378 0.000000 9 H 3.404199 2.885772 2.477063 0.000000 10 C 4.300536 1.110574 4.638654 2.671507 0.000000 11 C 3.791484 3.566903 5.392039 4.693533 2.993339 12 H 2.152703 5.225261 4.301958 4.967757 4.702052 13 H 1.088711 5.811440 2.487793 4.301621 5.389064 14 H 4.056733 4.668169 5.907968 5.549514 4.036658 15 S 5.423178 2.421813 6.216161 4.444389 1.827299 16 O 4.743545 3.484379 6.043663 4.881914 2.713274 17 O 6.177908 2.576828 7.016485 5.227965 2.607510 18 H 4.359488 3.517185 5.911242 5.127505 3.276525 19 H 4.787401 1.775017 4.727981 2.480723 1.109059 11 12 13 14 15 11 C 0.000000 12 H 2.695865 0.000000 13 H 4.659312 2.481430 0.000000 14 H 1.106643 2.444014 4.743676 0.000000 15 S 2.662663 5.125232 6.476498 3.547712 0.000000 16 O 1.429712 3.917373 5.684719 1.997626 1.671990 17 O 3.172456 5.730628 7.213027 4.073966 1.469327 18 H 1.117377 3.237166 5.200739 1.798885 2.887193 19 H 3.921950 5.465474 5.853398 4.888779 2.382598 16 17 18 19 16 O 0.000000 17 O 2.570149 0.000000 18 H 2.087394 2.839265 0.000000 19 H 3.417698 3.334840 4.334415 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029424 -0.885444 0.037554 2 6 0 -1.763214 -1.467272 0.062348 3 6 0 -0.606072 -0.667686 -0.020007 4 6 0 -0.739517 0.727646 -0.115384 5 6 0 -2.021565 1.304545 -0.135808 6 6 0 -3.160534 0.505104 -0.064288 7 1 0 0.865698 -1.820016 -1.029150 8 1 0 -3.918422 -1.511618 0.096277 9 1 0 -1.669051 -2.547973 0.142517 10 6 0 0.715902 -1.356817 -0.030960 11 6 0 0.460815 1.621683 -0.184417 12 1 0 -2.124217 2.386297 -0.210194 13 1 0 -4.150006 0.958816 -0.083827 14 1 0 0.274121 2.650088 0.179158 15 16 0 2.179859 -0.336659 0.362903 16 8 0 1.477486 1.142859 0.699429 17 8 0 2.911611 -0.258029 -0.908820 18 1 0 0.871618 1.691919 -1.221162 19 1 0 0.721395 -2.190156 0.700838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3767331 0.6927017 0.5719407 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 341.4505913510 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000331 0.000582 -0.000571 Ang= 0.10 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) = -0.780932304843E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9977 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 0.000219491 -0.000043936 0.000070338 2 6 -0.000937797 0.000751518 0.000274440 3 6 0.002045800 0.000666578 0.000469583 4 6 -0.003753909 -0.001879499 -0.000384087 5 6 0.001414328 0.000216227 -0.000079851 6 6 -0.000377965 -0.000260000 -0.000007557 7 1 0.001263003 -0.000394861 -0.000995047 8 1 0.000036642 -0.000083251 0.000040767 9 1 0.000215248 -0.000348520 -0.000102712 10 6 -0.003083240 -0.001889745 0.001600167 11 6 0.002946650 0.001243092 -0.005091604 12 1 -0.000190756 0.000218840 0.000088641 13 1 0.000161259 0.000051430 -0.000056363 14 1 -0.000898270 0.000098980 0.001312147 15 16 0.002972814 0.000628367 -0.001608956 16 8 -0.000354952 0.002816660 0.000721034 17 8 -0.001050105 0.000166572 0.001694991 18 1 -0.000883341 -0.000967600 0.002930108 19 1 0.000255099 -0.000990852 -0.000876042 ------------------------------------------------------------------- Cartesian Forces: Max 0.005091604 RMS 0.001453148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003161873 RMS 0.000667750 Search for a local minimum. Step number 21 out of a maximum of 111 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 17 18 19 20 21 DE= -3.23D-05 DEPred=-2.33D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 4.0455D+00 3.3618D-01 Trust test= 1.38D+00 RLast= 1.12D-01 DXMaxT set to 2.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00005 0.00489 0.00948 0.01831 0.01929 Eigenvalues --- 0.02031 0.02059 0.02126 0.02148 0.02195 Eigenvalues --- 0.02296 0.03860 0.06590 0.07317 0.07694 Eigenvalues --- 0.08467 0.10966 0.11714 0.12209 0.13337 Eigenvalues --- 0.15027 0.16000 0.16012 0.16040 0.16099 Eigenvalues --- 0.21638 0.22001 0.22457 0.22773 0.24547 Eigenvalues --- 0.25748 0.27487 0.32998 0.33652 0.33680 Eigenvalues --- 0.33686 0.33787 0.34128 0.36113 0.38694 Eigenvalues --- 0.39432 0.40546 0.42184 0.42995 0.44654 Eigenvalues --- 0.48296 0.48483 0.55895 0.59298 0.72571 Eigenvalues --- 1.03258 Eigenvalue 1 is 4.83D-05 Eigenvector: D38 D42 D40 D37 D41 1 0.30892 0.30772 0.29951 0.29113 0.28994 D39 D21 D18 D22 D20 1 0.28173 -0.25247 -0.23841 -0.23690 -0.23334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.45883419D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94776 0.00000 0.05224 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12720760 RMS(Int)= 0.18476308 Iteration 2 RMS(Cart)= 0.11637667 RMS(Int)= 0.10884238 Iteration 3 RMS(Cart)= 0.10330761 RMS(Int)= 0.04211953 Iteration 4 RMS(Cart)= 0.04494166 RMS(Int)= 0.01811669 Iteration 5 RMS(Cart)= 0.00195185 RMS(Int)= 0.01802769 Iteration 6 RMS(Cart)= 0.00002694 RMS(Int)= 0.01802768 Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.01802768 Iteration 8 RMS(Cart)= 0.00000002 RMS(Int)= 0.01802768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63373 -0.00021 -0.00004 0.00294 0.00590 2.63963 R2 2.64642 -0.00002 -0.00003 0.00593 0.01342 2.65984 R3 2.05786 0.00006 0.00000 0.00160 0.00160 2.05946 R4 2.66250 0.00011 0.00006 -0.00184 -0.00641 2.65609 R5 2.05556 0.00039 0.00007 -0.00393 -0.00386 2.05169 R6 2.65495 0.00056 -0.00004 0.00828 -0.00226 2.65269 R7 2.81730 -0.00027 0.00002 -0.02012 -0.03382 2.78348 R8 2.65698 -0.00105 -0.00005 -0.00052 -0.00352 2.65346 R9 2.83135 0.00201 0.00028 -0.00930 0.00325 2.83460 R10 2.63308 0.00021 0.00002 0.00074 0.00534 2.63842 R11 2.05820 0.00027 0.00004 -0.00084 -0.00080 2.05740 R12 2.05737 -0.00016 -0.00004 0.00296 0.00292 2.06028 R13 2.09868 0.00144 0.00021 -0.01319 -0.01298 2.08570 R14 3.45310 0.00279 0.00014 0.00700 -0.00734 3.44575 R15 2.09582 0.00008 -0.00006 0.00781 0.00775 2.10357 R16 2.09125 0.00090 0.00017 -0.00549 -0.00532 2.08593 R17 2.70176 0.00070 0.00004 -0.00317 0.01186 2.71362 R18 2.11154 -0.00316 -0.00045 0.01823 0.01778 2.12932 R19 3.15960 0.00163 0.00059 -0.04376 -0.03660 3.12300 R20 2.77663 -0.00192 -0.00005 -0.01624 -0.01628 2.76034 A1 2.09540 -0.00001 -0.00005 0.00543 0.00649 2.10189 A2 2.09517 -0.00008 -0.00001 -0.00046 -0.00102 2.09415 A3 2.09261 0.00009 0.00006 -0.00497 -0.00548 2.08713 A4 2.10389 0.00040 0.00017 -0.01269 -0.02367 2.08022 A5 2.08831 -0.00018 -0.00008 0.00649 0.01198 2.10029 A6 2.09098 -0.00022 -0.00009 0.00621 0.01169 2.10268 A7 2.08242 -0.00084 -0.00020 0.00929 0.02178 2.10419 A8 2.05597 -0.00005 -0.00037 0.04510 0.08929 2.14526 A9 2.14457 0.00089 0.00057 -0.05520 -0.11219 2.03237 A10 2.08874 0.00063 0.00008 0.00094 0.00326 2.09200 A11 2.11725 -0.00056 0.00044 -0.05692 -0.09322 2.02403 A12 2.07716 -0.00006 -0.00052 0.05553 0.08798 2.16514 A13 2.10504 -0.00003 0.00006 -0.00783 -0.01561 2.08943 A14 2.08800 0.00008 0.00004 -0.00311 0.00082 2.08882 A15 2.09014 -0.00005 -0.00010 0.01094 0.01476 2.10490 A16 2.09083 -0.00015 -0.00007 0.00468 0.00730 2.09813 A17 2.09462 0.00014 0.00007 -0.00601 -0.00729 2.08734 A18 2.09773 0.00001 0.00000 0.00134 -0.00001 2.09772 A19 1.89547 0.00061 0.00021 0.00798 0.02604 1.92151 A20 2.03841 -0.00061 0.00003 -0.02381 -0.10314 1.93527 A21 1.92503 0.00029 -0.00015 0.03825 0.06524 1.99027 A22 1.89497 -0.00041 -0.00057 0.05141 0.06722 1.96219 A23 1.85355 -0.00062 -0.00006 -0.03812 -0.04614 1.80742 A24 1.84762 0.00070 0.00053 -0.03842 -0.00403 1.84359 A25 1.98693 -0.00077 -0.00061 0.02916 0.04005 2.02698 A26 1.91916 0.00052 0.00065 -0.04870 -0.05513 1.86403 A27 1.95497 -0.00023 -0.00016 0.01093 0.00291 1.95788 A28 1.80092 -0.00047 -0.00041 0.02711 0.03505 1.83597 A29 1.88435 0.00087 0.00062 -0.02781 -0.02780 1.85655 A30 1.91050 0.00010 -0.00010 0.01050 0.00714 1.91763 A31 1.77302 0.00045 -0.00023 0.01908 -0.07191 1.70112 A32 1.81554 0.00037 0.00052 -0.04236 -0.02376 1.79178 A33 1.91353 -0.00049 -0.00063 0.05052 0.07296 1.98649 A34 2.06082 -0.00090 -0.00079 0.09203 0.04669 2.10751 D1 -0.00465 0.00004 0.00003 0.00106 -0.00029 -0.00494 D2 3.14064 0.00014 0.00015 -0.00431 -0.00497 3.13567 D3 3.13579 -0.00001 -0.00001 0.00790 0.00715 -3.14024 D4 -0.00210 0.00009 0.00011 0.00252 0.00247 0.00037 D5 -0.00404 -0.00003 0.00000 -0.01683 -0.01727 -0.02130 D6 3.14134 -0.00004 -0.00002 -0.01806 -0.01728 3.12407 D7 3.13870 0.00002 0.00004 -0.02365 -0.02468 3.11402 D8 0.00089 0.00001 0.00003 -0.02489 -0.02469 -0.02379 D9 0.01014 -0.00002 0.00000 0.01438 0.01660 0.02674 D10 -3.10887 0.00015 -0.00037 0.05450 0.05208 -3.05679 D11 -3.13516 -0.00012 -0.00012 0.01976 0.02129 -3.11386 D12 0.02901 0.00006 -0.00049 0.05988 0.05677 0.08579 D13 -0.00697 -0.00002 -0.00007 -0.01408 -0.01542 -0.02239 D14 3.12527 0.00004 0.00031 -0.07118 -0.07152 3.05375 D15 3.11084 -0.00022 0.00032 -0.05493 -0.04608 3.06476 D16 -0.04010 -0.00016 0.00070 -0.11203 -0.10218 -0.14228 D17 1.30261 0.00031 -0.00527 0.59101 0.59512 1.89773 D18 -2.83164 -0.00019 -0.00584 0.64894 0.62877 -2.20287 D19 -0.72194 0.00054 -0.00523 0.61102 0.59723 -0.12471 D20 -1.81554 0.00051 -0.00565 0.63171 0.62751 -1.18802 D21 0.33340 0.00002 -0.00622 0.68964 0.66117 0.99456 D22 2.44309 0.00074 -0.00561 0.65172 0.62963 3.07272 D23 -0.00163 0.00004 0.00010 -0.00164 -0.00237 -0.00400 D24 -3.14114 -0.00003 0.00000 0.00640 0.00490 -3.13624 D25 -3.13408 -0.00001 -0.00028 0.05475 0.05952 -3.07456 D26 0.00959 -0.00008 -0.00037 0.06278 0.06679 0.07638 D27 -2.70033 0.00017 0.00317 -0.26121 -0.25509 -2.95542 D28 -0.68967 -0.00054 0.00271 -0.24162 -0.22471 -0.91438 D29 1.43878 -0.00021 0.00293 -0.25503 -0.25119 1.18758 D30 0.43197 0.00023 0.00355 -0.31822 -0.31432 0.11766 D31 2.44264 -0.00049 0.00309 -0.29863 -0.28393 2.15870 D32 -1.71211 -0.00016 0.00331 -0.31204 -0.31041 -2.02252 D33 0.00718 -0.00001 -0.00006 0.01713 0.01851 0.02569 D34 -3.13820 0.00000 -0.00005 0.01836 0.01850 -3.11970 D35 -3.13650 0.00006 0.00004 0.00907 0.01115 -3.12535 D36 0.00130 0.00007 0.00005 0.01030 0.01114 0.01244 D37 0.04573 0.00017 0.00715 -0.79265 -0.76779 -0.72206 D38 -1.94182 0.00042 0.00774 -0.84016 -0.81430 -2.75613 D39 2.19492 0.00021 0.00699 -0.75710 -0.75752 1.43740 D40 0.20737 0.00045 0.00758 -0.80461 -0.80403 -0.59666 D41 -2.10437 -0.00035 0.00691 -0.79630 -0.78214 -2.88650 D42 2.19127 -0.00011 0.00750 -0.84381 -0.82865 1.36262 D43 1.14458 -0.00001 -0.00066 0.00622 -0.01649 1.12810 D44 -3.01299 -0.00092 -0.00128 0.03165 0.02167 -2.99131 D45 -1.01009 -0.00013 -0.00082 0.01781 0.01064 -0.99945 D46 -0.78650 0.00020 -0.00402 0.48236 0.48391 -0.30259 D47 1.12674 0.00065 -0.00375 0.46112 0.44564 1.57237 Item Value Threshold Converged? Maximum Force 0.003162 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 2.025144 0.001800 NO RMS Displacement 0.369970 0.001200 NO Predicted change in Energy=-2.532972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.779398 -1.110065 0.318877 2 6 0 -3.382676 -1.124165 0.308303 3 6 0 -2.687377 0.062766 0.019670 4 6 0 -3.384028 1.256919 -0.223586 5 6 0 -4.788048 1.263374 -0.205584 6 6 0 -5.482364 0.079283 0.049769 7 1 0 -0.944424 0.274456 -1.172869 8 1 0 -5.331642 -2.022653 0.542286 9 1 0 -2.841888 -2.041150 0.521497 10 6 0 -1.221757 0.119029 -0.115942 11 6 0 -2.540680 2.484073 -0.404908 12 1 0 -5.325423 2.190153 -0.399596 13 1 0 -6.572581 0.071146 0.045411 14 1 0 -3.079460 3.447440 -0.413649 15 16 0 -0.515712 1.391460 0.982812 16 8 0 -1.661632 2.554770 0.728375 17 8 0 0.769545 1.681606 0.352251 18 1 0 -1.937430 2.448899 -1.355960 19 1 0 -0.704854 -0.829537 0.152695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396832 0.000000 3 C 2.416941 1.405544 0.000000 4 C 2.800702 2.439768 1.403744 0.000000 5 C 2.430709 2.817710 2.430024 1.404150 0.000000 6 C 1.407526 2.433889 2.795198 2.421686 1.396192 7 H 4.341569 3.177276 2.122462 2.796076 4.084978 8 H 1.089817 2.158818 3.407966 3.890417 3.413616 9 H 2.159147 1.085710 2.168449 3.424372 3.903340 10 C 3.789003 2.528850 1.472955 2.445771 3.746464 11 C 4.295760 3.773196 2.462624 1.500008 2.565249 12 H 3.421371 3.906416 3.414797 2.161230 1.088729 13 H 2.164613 3.416631 3.885298 3.412519 2.160778 14 H 4.919068 4.638181 3.434750 2.219745 2.780775 15 S 4.987730 3.873346 2.721985 3.114600 4.436389 16 O 4.828992 4.083260 2.786486 2.357392 3.509196 17 O 6.211707 5.011509 3.831653 4.214750 5.601155 18 H 4.852637 4.198249 2.854542 2.189917 3.294672 19 H 4.087568 2.698472 2.178141 3.416556 4.602294 6 7 8 9 10 6 C 0.000000 7 H 4.703811 0.000000 8 H 2.164122 5.240815 0.000000 9 H 3.419193 3.439954 2.489909 0.000000 10 C 4.264013 1.103705 4.680941 2.774442 0.000000 11 C 3.826651 2.831996 5.384908 4.628888 2.723324 12 H 2.163869 4.843655 4.316817 4.992022 4.605441 13 H 1.090255 5.762090 2.484111 4.313527 5.353470 14 H 4.163314 3.899053 5.992332 5.572752 3.823351 15 S 5.221112 2.465452 5.919747 4.172136 1.823415 16 O 4.602883 3.054333 5.869957 4.749557 2.615186 17 O 6.461061 2.691422 7.140177 5.189413 2.574128 18 H 4.489735 2.397454 5.926111 4.950095 2.734617 19 H 4.864273 1.741641 4.794003 2.484137 1.113162 11 12 13 14 15 11 C 0.000000 12 H 2.800216 0.000000 13 H 4.720300 2.498725 0.000000 14 H 1.103828 2.573969 4.879753 0.000000 15 S 2.687018 5.067768 6.269578 3.570709 0.000000 16 O 1.435985 3.850795 5.545471 2.027637 1.652623 17 O 3.489245 6.162185 7.522934 4.303442 1.460711 18 H 1.126786 3.529884 5.394643 1.785852 2.934164 19 H 3.828993 5.547360 5.937420 4.924635 2.378591 16 17 18 19 16 O 0.000000 17 O 2.610462 0.000000 18 H 2.105167 3.291571 0.000000 19 H 3.563757 2.918820 3.813584 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924305 -1.007769 0.230773 2 6 0 -1.641619 -1.516855 0.014693 3 6 0 -0.587157 -0.627013 -0.253346 4 6 0 -0.810068 0.758788 -0.272430 5 6 0 -2.101593 1.262334 -0.048731 6 6 0 -3.157408 0.379620 0.186690 7 1 0 0.981284 -0.878556 -1.661027 8 1 0 -3.751186 -1.685864 0.440906 9 1 0 -1.462434 -2.586937 0.054478 10 6 0 0.772830 -1.077457 -0.595592 11 6 0 0.406680 1.617344 -0.452510 12 1 0 -2.272074 2.337439 -0.069163 13 1 0 -4.166991 0.761162 0.341039 14 1 0 0.266972 2.699676 -0.286752 15 16 0 2.007251 -0.315028 0.508830 16 8 0 1.357137 1.204003 0.541388 17 8 0 3.238481 -0.413121 -0.270996 18 1 0 0.855553 1.508768 -1.480309 19 1 0 0.923749 -2.176267 -0.500876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4448916 0.6968691 0.5784521 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 342.1823324886 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.005227 0.008211 -0.013742 Ang= -1.93 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) = -0.745053992981E-01 A.U. after 18 cycles NFock= 17 Conv=0.89D-08 -V/T= 0.9978 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 -0.000958916 0.004217926 -0.000095991 2 6 -0.003134227 0.003489736 -0.000151884 3 6 -0.003017127 -0.006352416 -0.002516857 4 6 -0.009291267 0.003087161 0.000871978 5 6 0.003811972 0.000254578 -0.001033915 6 6 0.002616044 -0.003380003 0.000602535 7 1 0.003074716 0.002273996 -0.002534234 8 1 0.000318379 0.000380584 -0.000494657 9 1 0.000410727 -0.000503626 -0.000456255 10 6 0.008139153 -0.020232324 0.005338134 11 6 0.003123332 0.001609385 -0.010872245 12 1 -0.000490407 -0.000319340 0.000474731 13 1 0.001168568 0.000289789 0.000253923 14 1 -0.001483157 -0.001022764 0.004374450 15 16 0.005951814 -0.003074798 0.002008163 16 8 -0.005443243 0.016179334 -0.000432299 17 8 0.002136980 0.003586215 -0.000523131 18 1 -0.003925976 0.000021398 0.007129360 19 1 -0.003007365 -0.000504830 -0.001941805 ------------------------------------------------------------------- Cartesian Forces: Max 0.020232324 RMS 0.004859846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013817235 RMS 0.003118012 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 20 22 21 DE= 3.59D-03 DEPred=-2.53D-03 R=-1.42D+00 Trust test=-1.42D+00 RLast= 2.67D+00 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62642. Iteration 1 RMS(Cart)= 0.13334728 RMS(Int)= 0.08595805 Iteration 2 RMS(Cart)= 0.09782872 RMS(Int)= 0.01807156 Iteration 3 RMS(Cart)= 0.01928807 RMS(Int)= 0.00425483 Iteration 4 RMS(Cart)= 0.00039624 RMS(Int)= 0.00423471 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00423471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63963 -0.00188 -0.00370 0.00000 -0.00441 2.63522 R2 2.65984 -0.00514 -0.00841 0.00000 -0.01018 2.64966 R3 2.05946 -0.00058 -0.00100 0.00000 -0.00100 2.05846 R4 2.65609 -0.00234 0.00401 0.00000 0.00507 2.66117 R5 2.05169 0.00054 0.00242 0.00000 0.00242 2.05411 R6 2.65269 0.00976 0.00142 0.00000 0.00377 2.65647 R7 2.78348 0.00882 0.02118 0.00000 0.02408 2.80756 R8 2.65346 -0.00458 0.00221 0.00000 0.00290 2.65636 R9 2.83460 0.00293 -0.00204 0.00000 -0.00449 2.83012 R10 2.63842 -0.00175 -0.00334 0.00000 -0.00441 2.63401 R11 2.05740 -0.00011 0.00050 0.00000 0.00050 2.05790 R12 2.06028 -0.00117 -0.00183 0.00000 -0.00183 2.05846 R13 2.08570 0.00352 0.00813 0.00000 0.00813 2.09383 R14 3.44575 0.01039 0.00460 0.00000 0.00754 3.45330 R15 2.10357 -0.00143 -0.00486 0.00000 -0.00486 2.09872 R16 2.08593 -0.00020 0.00333 0.00000 0.00333 2.08926 R17 2.71362 0.00095 -0.00743 0.00000 -0.01064 2.70298 R18 2.12932 -0.00812 -0.01114 0.00000 -0.01114 2.11818 R19 3.12300 0.01382 0.02293 0.00000 0.02158 3.14459 R20 2.76034 0.00282 0.01020 0.00000 0.01020 2.77054 A1 2.10189 0.00115 -0.00406 0.00000 -0.00434 2.09755 A2 2.09415 -0.00061 0.00064 0.00000 0.00078 2.09493 A3 2.08713 -0.00054 0.00343 0.00000 0.00357 2.09070 A4 2.08022 0.00103 0.01483 0.00000 0.01743 2.09765 A5 2.10029 -0.00034 -0.00751 0.00000 -0.00881 2.09148 A6 2.10268 -0.00069 -0.00732 0.00000 -0.00863 2.09405 A7 2.10419 -0.00337 -0.01364 0.00000 -0.01657 2.08762 A8 2.14526 0.00086 -0.05593 0.00000 -0.06653 2.07873 A9 2.03237 0.00256 0.07028 0.00000 0.08387 2.11625 A10 2.09200 -0.00011 -0.00204 0.00000 -0.00261 2.08939 A11 2.02403 0.00337 0.05839 0.00000 0.06709 2.09112 A12 2.16514 -0.00329 -0.05511 0.00000 -0.06288 2.10226 A13 2.08943 0.00011 0.00978 0.00000 0.01165 2.10108 A14 2.08882 0.00060 -0.00051 0.00000 -0.00144 2.08737 A15 2.10490 -0.00070 -0.00924 0.00000 -0.01018 2.09472 A16 2.09813 0.00117 -0.00457 0.00000 -0.00521 2.09291 A17 2.08734 -0.00036 0.00456 0.00000 0.00489 2.09222 A18 2.09772 -0.00081 0.00001 0.00000 0.00033 2.09805 A19 1.92151 0.00171 -0.01631 0.00000 -0.02230 1.89921 A20 1.93527 -0.00505 0.06461 0.00000 0.08493 2.02020 A21 1.99027 0.00112 -0.04087 0.00000 -0.04656 1.94370 A22 1.96219 -0.00331 -0.04211 0.00000 -0.04748 1.91471 A23 1.80742 -0.00074 0.02890 0.00000 0.03119 1.83860 A24 1.84359 0.00667 0.00252 0.00000 -0.00511 1.83848 A25 2.02698 -0.00078 -0.02509 0.00000 -0.02804 1.99895 A26 1.86403 0.00011 0.03454 0.00000 0.03754 1.90157 A27 1.95788 -0.00038 -0.00182 0.00000 -0.00032 1.95756 A28 1.83597 -0.00165 -0.02196 0.00000 -0.02399 1.81198 A29 1.85655 0.00215 0.01742 0.00000 0.01764 1.87419 A30 1.91763 0.00050 -0.00447 0.00000 -0.00446 1.91317 A31 1.70112 0.00553 0.04504 0.00000 0.06652 1.76763 A32 1.79178 0.00196 0.01489 0.00000 0.01078 1.80256 A33 1.98649 -0.00117 -0.04571 0.00000 -0.04976 1.93673 A34 2.10751 -0.00211 -0.02925 0.00000 -0.01973 2.08778 D1 -0.00494 -0.00012 0.00018 0.00000 0.00035 -0.00459 D2 3.13567 0.00018 0.00311 0.00000 0.00314 3.13881 D3 -3.14024 -0.00031 -0.00448 0.00000 -0.00437 3.13858 D4 0.00037 -0.00001 -0.00155 0.00000 -0.00158 -0.00121 D5 -0.02130 -0.00013 0.01082 0.00000 0.01091 -0.01040 D6 3.12407 0.00014 0.01082 0.00000 0.01071 3.13477 D7 3.11402 0.00005 0.01546 0.00000 0.01561 3.12963 D8 -0.02379 0.00033 0.01547 0.00000 0.01540 -0.00839 D9 0.02674 0.00039 -0.01040 0.00000 -0.01071 0.01603 D10 -3.05679 -0.00059 -0.03263 0.00000 -0.03260 -3.08939 D11 -3.11386 0.00008 -0.01334 0.00000 -0.01351 -3.12737 D12 0.08579 -0.00090 -0.03556 0.00000 -0.03539 0.05040 D13 -0.02239 -0.00052 0.00966 0.00000 0.00986 -0.01254 D14 3.05375 -0.00108 0.04480 0.00000 0.04440 3.09815 D15 3.06476 0.00036 0.02886 0.00000 0.02732 3.09208 D16 -0.14228 -0.00020 0.06401 0.00000 0.06186 -0.08042 D17 1.89773 0.00144 -0.37279 0.00000 -0.37497 1.52276 D18 -2.20287 -0.00520 -0.39387 0.00000 -0.39258 -2.59545 D19 -0.12471 0.00053 -0.37412 0.00000 -0.37170 -0.49641 D20 -1.18802 0.00068 -0.39308 0.00000 -0.39402 -1.58204 D21 0.99456 -0.00596 -0.41417 0.00000 -0.41163 0.58293 D22 3.07272 -0.00023 -0.39441 0.00000 -0.39074 2.68197 D23 -0.00400 0.00037 0.00149 0.00000 0.00164 -0.00237 D24 -3.13624 -0.00015 -0.00307 0.00000 -0.00276 -3.13900 D25 -3.07456 0.00071 -0.03729 0.00000 -0.03829 -3.11285 D26 0.07638 0.00019 -0.04184 0.00000 -0.04268 0.03370 D27 -2.95542 0.00176 0.15980 0.00000 0.15929 -2.79614 D28 -0.91438 -0.00070 0.14076 0.00000 0.13832 -0.77606 D29 1.18758 -0.00024 0.15735 0.00000 0.15767 1.34526 D30 0.11766 0.00132 0.19689 0.00000 0.19666 0.31432 D31 2.15870 -0.00114 0.17786 0.00000 0.17569 2.33440 D32 -2.02252 -0.00068 0.19445 0.00000 0.19505 -1.82747 D33 0.02569 -0.00002 -0.01159 0.00000 -0.01182 0.01387 D34 -3.11970 -0.00030 -0.01159 0.00000 -0.01160 -3.13131 D35 -3.12535 0.00051 -0.00698 0.00000 -0.00735 -3.13270 D36 0.01244 0.00023 -0.00698 0.00000 -0.00714 0.00530 D37 -0.72206 0.00498 0.48096 0.00000 0.48011 -0.24196 D38 -2.75613 0.00396 0.51009 0.00000 0.50777 -2.24836 D39 1.43740 0.00099 0.47452 0.00000 0.47754 1.91494 D40 -0.59666 -0.00003 0.50366 0.00000 0.50520 -0.09146 D41 -2.88650 0.00229 0.48995 0.00000 0.48934 -2.39717 D42 1.36262 0.00127 0.51908 0.00000 0.51700 1.87962 D43 1.12810 -0.00222 0.01033 0.00000 0.01540 1.14350 D44 -2.99131 -0.00398 -0.01358 0.00000 -0.01125 -3.00256 D45 -0.99945 -0.00211 -0.00667 0.00000 -0.00516 -1.00461 D46 -0.30259 -0.00040 -0.30313 0.00000 -0.30556 -0.60815 D47 1.57237 0.00427 -0.27916 0.00000 -0.27634 1.29603 Item Value Threshold Converged? Maximum Force 0.013817 0.000450 NO RMS Force 0.003118 0.000300 NO Maximum Displacement 1.298935 0.001800 NO RMS Displacement 0.237821 0.001200 NO Predicted change in Energy=-3.659172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.784831 -1.113966 0.198945 2 6 0 -3.391801 -1.127410 0.261550 3 6 0 -2.663273 0.063836 0.079089 4 6 0 -3.349218 1.269811 -0.147212 5 6 0 -4.753745 1.272388 -0.204217 6 6 0 -5.468125 0.086757 -0.040564 7 1 0 -0.825458 -0.208995 -0.943113 8 1 0 -5.345702 -2.037400 0.337663 9 1 0 -2.867965 -2.060997 0.450117 10 6 0 -1.178532 0.010775 0.083884 11 6 0 -2.581613 2.548239 -0.286165 12 1 0 -5.283119 2.207296 -0.382046 13 1 0 -6.556055 0.090439 -0.094809 14 1 0 -3.179200 3.463070 -0.117922 15 16 0 -0.332964 1.500430 0.720561 16 8 0 -1.580147 2.601977 0.733683 17 8 0 0.634320 1.815679 -0.335115 18 1 0 -2.098746 2.644147 -1.293161 19 1 0 -0.805657 -0.828271 0.708689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394501 0.000000 3 C 2.429524 1.408229 0.000000 4 C 2.804140 2.432193 1.405741 0.000000 5 C 2.420371 2.798368 2.431242 1.405686 0.000000 6 C 1.402138 2.424169 2.807496 2.429147 1.393858 7 H 4.218993 2.980069 2.120589 3.031450 4.262851 8 H 1.089288 2.156758 3.417232 3.893416 3.405693 9 H 2.152750 1.086990 2.166674 3.417995 3.885329 10 C 3.779375 2.495113 1.485697 2.520010 3.802212 11 C 4.301307 3.803523 2.512437 1.497633 2.520450 12 H 3.408317 3.887359 3.416235 2.161944 1.088996 13 H 2.161971 3.409201 3.896755 3.417231 2.158076 14 H 4.860835 4.611041 3.443804 2.200034 2.699208 15 S 5.189052 4.058659 2.811695 3.147062 4.522225 16 O 4.936009 4.172928 2.836163 2.383329 3.566398 17 O 6.183465 5.022692 3.756946 4.025153 5.416968 18 H 4.854364 4.279457 2.976536 2.183044 3.180651 19 H 4.021850 2.641506 2.154759 3.406495 4.564380 6 7 8 9 10 6 C 0.000000 7 H 4.738820 0.000000 8 H 2.161038 5.041433 0.000000 9 H 3.407998 3.089148 2.480400 0.000000 10 C 4.292070 1.108008 4.650239 2.698250 0.000000 11 C 3.801468 3.334366 5.390494 4.676448 2.923062 12 H 2.155811 5.101372 4.305733 4.974314 4.678614 13 H 1.089288 5.800777 2.485897 4.304374 5.381081 14 H 4.079785 4.439043 5.929288 5.561911 3.995214 15 S 5.380302 2.435671 6.147389 4.379855 1.827406 16 O 4.694908 3.358983 5.988327 4.845846 2.701455 17 O 6.349469 2.569031 7.145594 5.283106 2.592233 18 H 4.411571 3.143917 5.926144 5.076327 3.110899 19 H 4.810120 1.764184 4.712924 2.416523 1.110592 11 12 13 14 15 11 C 0.000000 12 H 2.724623 0.000000 13 H 4.676920 2.486755 0.000000 14 H 1.105591 2.464388 4.772664 0.000000 15 S 2.677279 5.120492 6.432710 3.557537 0.000000 16 O 1.430355 3.887497 5.635059 2.005912 1.664044 17 O 3.298676 5.930570 7.398357 4.159808 1.466108 18 H 1.120892 3.340839 5.274948 1.794214 2.912241 19 H 3.942660 5.518336 5.878495 4.973188 2.376221 16 17 18 19 16 O 0.000000 17 O 2.581561 0.000000 18 H 2.092563 3.012284 0.000000 19 H 3.516683 3.186461 4.211551 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.013077 -0.921246 0.114121 2 6 0 -1.738618 -1.484096 0.054228 3 6 0 -0.607544 -0.660407 -0.104883 4 6 0 -0.769101 0.733805 -0.183500 5 6 0 -2.058121 1.290643 -0.117824 6 6 0 -3.174970 0.468449 0.021773 7 1 0 0.915671 -1.525562 -1.299964 8 1 0 -3.886459 -1.560996 0.234420 9 1 0 -1.619440 -2.561943 0.129007 10 6 0 0.732255 -1.289541 -0.233036 11 6 0 0.434631 1.617637 -0.296520 12 1 0 -2.181297 2.370783 -0.181357 13 1 0 -4.173280 0.902324 0.062741 14 1 0 0.258802 2.671342 -0.011698 15 16 0 2.131232 -0.320699 0.433014 16 8 0 1.426240 1.173220 0.633598 17 8 0 3.088403 -0.304260 -0.677404 18 1 0 0.863325 1.617754 -1.332194 19 1 0 0.773093 -2.265658 0.295113 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4298240 0.6870545 0.5668321 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 341.2616447485 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.001670 0.004135 -0.004872 Ang= 0.76 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.008541 -0.004429 0.008770 Ang= 1.49 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) = -0.783056853775E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9977 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 -0.000081823 0.000943040 0.000090398 2 6 -0.001534451 0.001821899 0.000234297 3 6 0.000784413 -0.000133376 0.000440456 4 6 -0.004947681 -0.001720096 0.000307154 5 6 0.002511652 0.000422901 -0.000430569 6 6 0.000183056 -0.001177552 0.000091136 7 1 0.002006564 0.000287464 -0.002213646 8 1 0.000153931 0.000034744 -0.000127860 9 1 0.000291363 -0.000488768 -0.000197222 10 6 -0.001467617 -0.005948091 0.003110406 11 6 0.003842082 0.000897114 -0.008574572 12 1 -0.000326209 0.000091676 0.000227687 13 1 0.000479010 0.000152659 0.000086486 14 1 -0.001050916 -0.000183819 0.002147136 15 16 0.003549818 -0.000068254 0.000587181 16 8 -0.001698919 0.005949241 0.001023726 17 8 -0.000383511 0.001028540 0.000021802 18 1 -0.001796645 -0.001061205 0.004786679 19 1 -0.000514118 -0.000848115 -0.001610676 ------------------------------------------------------------------- Cartesian Forces: Max 0.008574572 RMS 0.002213627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005165068 RMS 0.001136896 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 23 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00518 0.00984 0.01840 0.01943 Eigenvalues --- 0.02036 0.02072 0.02128 0.02150 0.02195 Eigenvalues --- 0.02297 0.04033 0.06465 0.07449 0.07751 Eigenvalues --- 0.08265 0.10974 0.11630 0.12150 0.13136 Eigenvalues --- 0.14832 0.16000 0.16011 0.16039 0.16078 Eigenvalues --- 0.21868 0.22014 0.22609 0.22794 0.24197 Eigenvalues --- 0.25736 0.27554 0.33048 0.33654 0.33681 Eigenvalues --- 0.33696 0.33795 0.34172 0.35954 0.38404 Eigenvalues --- 0.39170 0.40432 0.42008 0.43290 0.44249 Eigenvalues --- 0.48387 0.48506 0.54698 0.59222 0.69404 Eigenvalues --- 0.99465 RFO step: Lambda=-3.12667337D-04 EMin= 3.33228091D-04 Quartic linear search produced a step of -0.07618. Iteration 1 RMS(Cart)= 0.01503800 RMS(Int)= 0.00021240 Iteration 2 RMS(Cart)= 0.00020113 RMS(Int)= 0.00014068 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63522 -0.00067 -0.00011 -0.00036 -0.00050 2.63473 R2 2.64966 -0.00136 -0.00025 -0.00011 -0.00042 2.64924 R3 2.05846 -0.00012 -0.00005 0.00028 0.00023 2.05869 R4 2.66117 -0.00061 0.00010 0.00079 0.00093 2.66210 R5 2.05411 0.00053 0.00011 0.00061 0.00072 2.05484 R6 2.65647 0.00145 -0.00012 0.00369 0.00369 2.66015 R7 2.80756 0.00155 0.00074 -0.00485 -0.00397 2.80359 R8 2.65636 -0.00224 0.00005 -0.00201 -0.00194 2.65442 R9 2.83012 0.00196 0.00009 0.00411 0.00411 2.83423 R10 2.63401 -0.00020 -0.00007 0.00022 0.00011 2.63412 R11 2.05790 0.00020 0.00002 0.00064 0.00067 2.05857 R12 2.05846 -0.00048 -0.00008 -0.00021 -0.00030 2.05816 R13 2.09383 0.00263 0.00037 0.00129 0.00166 2.09550 R14 3.45330 0.00490 -0.00002 0.00651 0.00661 3.45991 R15 2.09872 -0.00044 -0.00022 0.00037 0.00015 2.09887 R16 2.08926 0.00074 0.00015 0.00298 0.00314 2.09240 R17 2.70298 0.00081 -0.00009 -0.00129 -0.00154 2.70144 R18 2.11818 -0.00517 -0.00051 -0.00708 -0.00758 2.11060 R19 3.14459 0.00389 0.00114 0.00401 0.00506 3.14965 R20 2.77054 -0.00005 0.00046 -0.00695 -0.00649 2.76406 A1 2.09755 0.00011 -0.00016 0.00054 0.00037 2.09792 A2 2.09493 -0.00015 0.00002 -0.00029 -0.00027 2.09466 A3 2.09070 0.00005 0.00015 -0.00024 -0.00010 2.09060 A4 2.09765 0.00062 0.00047 0.00115 0.00172 2.09937 A5 2.09148 -0.00028 -0.00024 -0.00021 -0.00050 2.09099 A6 2.09405 -0.00034 -0.00023 -0.00095 -0.00123 2.09282 A7 2.08762 -0.00142 -0.00040 -0.00325 -0.00377 2.08386 A8 2.07873 0.00037 -0.00173 0.00359 0.00148 2.08021 A9 2.11625 0.00104 0.00216 -0.00030 0.00235 2.11860 A10 2.08939 0.00073 -0.00005 0.00212 0.00206 2.09144 A11 2.09112 0.00027 0.00199 -0.00259 -0.00032 2.09080 A12 2.10226 -0.00099 -0.00191 0.00032 -0.00184 2.10042 A13 2.10108 -0.00002 0.00030 -0.00042 -0.00006 2.10102 A14 2.08737 0.00027 0.00005 0.00007 0.00009 2.08746 A15 2.09472 -0.00025 -0.00035 0.00035 -0.00003 2.09470 A16 2.09291 -0.00001 -0.00016 -0.00024 -0.00043 2.09248 A17 2.09222 0.00015 0.00018 0.00000 0.00019 2.09241 A18 2.09805 -0.00014 -0.00002 0.00025 0.00024 2.09828 A19 1.89921 0.00123 -0.00029 0.01008 0.00958 1.90879 A20 2.02020 -0.00194 0.00139 -0.00793 -0.00580 2.01440 A21 1.94370 0.00030 -0.00142 0.00768 0.00607 1.94977 A22 1.91471 -0.00083 -0.00150 -0.00024 -0.00192 1.91279 A23 1.83860 -0.00067 0.00114 -0.01479 -0.01358 1.82502 A24 1.83848 0.00197 0.00070 0.00399 0.00442 1.84290 A25 1.99895 -0.00097 -0.00092 -0.00968 -0.01065 1.98830 A26 1.90157 0.00044 0.00134 0.00555 0.00688 1.90846 A27 1.95756 -0.00017 -0.00020 -0.00143 -0.00157 1.95599 A28 1.81198 -0.00105 -0.00084 -0.00429 -0.00515 1.80683 A29 1.87419 0.00135 0.00077 0.00988 0.01066 1.88485 A30 1.91317 0.00039 -0.00020 -0.00004 -0.00022 1.91295 A31 1.76763 0.00140 0.00041 0.00184 0.00289 1.77052 A32 1.80256 0.00051 0.00099 0.00233 0.00318 1.80574 A33 1.93673 -0.00098 -0.00177 -0.00190 -0.00379 1.93294 A34 2.08778 -0.00161 -0.00205 0.01278 0.01091 2.09869 D1 -0.00459 0.00007 0.00000 0.00158 0.00157 -0.00302 D2 3.13881 0.00024 0.00014 0.00262 0.00276 3.14157 D3 3.13858 -0.00007 -0.00021 0.00217 0.00196 3.14054 D4 -0.00121 0.00010 -0.00007 0.00322 0.00315 0.00194 D5 -0.01040 -0.00001 0.00048 -0.00539 -0.00490 -0.01530 D6 3.13477 0.00000 0.00050 -0.00619 -0.00569 3.12908 D7 3.12963 0.00012 0.00069 -0.00598 -0.00529 3.12434 D8 -0.00839 0.00014 0.00071 -0.00679 -0.00608 -0.01447 D9 0.01603 -0.00004 -0.00045 0.00445 0.00398 0.02001 D10 -3.08939 0.00020 -0.00148 0.00352 0.00203 -3.08735 D11 -3.12737 -0.00021 -0.00059 0.00340 0.00280 -3.12458 D12 0.05040 0.00003 -0.00163 0.00247 0.00085 0.05125 D13 -0.01254 -0.00006 0.00042 -0.00670 -0.00627 -0.01880 D14 3.09815 0.00008 0.00207 -0.01208 -0.01002 3.08813 D15 3.09208 -0.00033 0.00143 -0.00567 -0.00430 3.08778 D16 -0.08042 -0.00018 0.00307 -0.01105 -0.00805 -0.08847 D17 1.52276 0.00076 -0.01677 0.03864 0.02181 1.54457 D18 -2.59545 -0.00078 -0.01799 0.04067 0.02273 -2.57272 D19 -0.49641 0.00066 -0.01718 0.04621 0.02911 -0.46730 D20 -1.58204 0.00106 -0.01779 0.03776 0.01995 -1.56209 D21 0.58293 -0.00048 -0.01901 0.03979 0.02087 0.60381 D22 2.68197 0.00097 -0.01820 0.04533 0.02726 2.70923 D23 -0.00237 0.00014 0.00006 0.00297 0.00303 0.00067 D24 -3.13900 -0.00005 -0.00016 0.00237 0.00222 -3.13678 D25 -3.11285 -0.00003 -0.00162 0.00843 0.00679 -3.10607 D26 0.03370 -0.00022 -0.00184 0.00784 0.00597 0.03967 D27 -2.79614 0.00038 0.00730 0.01050 0.01780 -2.77834 D28 -0.77606 -0.00122 0.00658 0.00304 0.00955 -0.76651 D29 1.34526 -0.00054 0.00712 0.00587 0.01299 1.35825 D30 0.31432 0.00056 0.00896 0.00512 0.01409 0.32841 D31 2.33440 -0.00104 0.00825 -0.00234 0.00584 2.34024 D32 -1.82747 -0.00036 0.00879 0.00049 0.00928 -1.81819 D33 0.01387 -0.00009 -0.00051 0.00309 0.00258 0.01645 D34 -3.13131 -0.00010 -0.00053 0.00390 0.00337 -3.12793 D35 -3.13270 0.00010 -0.00029 0.00369 0.00340 -3.12930 D36 0.00530 0.00008 -0.00030 0.00450 0.00419 0.00950 D37 -0.24196 0.00055 0.02191 -0.05537 -0.03347 -0.27543 D38 -2.24836 0.00095 0.02335 -0.05473 -0.03145 -2.27981 D39 1.91494 0.00007 0.02133 -0.04800 -0.02656 1.88838 D40 -0.09146 0.00046 0.02276 -0.04737 -0.02455 -0.11601 D41 -2.39717 -0.00008 0.02230 -0.06315 -0.04085 -2.43802 D42 1.87962 0.00031 0.02374 -0.06251 -0.03884 1.84078 D43 1.14350 -0.00017 0.00008 -0.03144 -0.03122 1.11228 D44 -3.00256 -0.00168 -0.00079 -0.04239 -0.04313 -3.04570 D45 -1.00461 -0.00049 -0.00042 -0.03324 -0.03361 -1.03822 D46 -0.60815 0.00020 -0.01359 0.05317 0.03957 -0.56858 D47 1.29603 0.00110 -0.01290 0.05601 0.04321 1.33924 Item Value Threshold Converged? Maximum Force 0.005165 0.000450 NO RMS Force 0.001137 0.000300 NO Maximum Displacement 0.081195 0.001800 NO RMS Displacement 0.015050 0.001200 NO Predicted change in Energy=-1.588852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.785580 -1.111633 0.208537 2 6 0 -3.392657 -1.125513 0.267442 3 6 0 -2.661555 0.063063 0.074381 4 6 0 -3.350939 1.268895 -0.154343 5 6 0 -4.754480 1.271570 -0.210313 6 6 0 -5.469034 0.086936 -0.039854 7 1 0 -0.819462 -0.195731 -0.955892 8 1 0 -5.346536 -2.033561 0.357523 9 1 0 -2.869139 -2.058801 0.460530 10 6 0 -1.178964 0.008395 0.073052 11 6 0 -2.584676 2.550770 -0.292417 12 1 0 -5.284005 2.206060 -0.392008 13 1 0 -6.556693 0.089778 -0.096400 14 1 0 -3.190830 3.458461 -0.106196 15 16 0 -0.337240 1.493868 0.734176 16 8 0 -1.574904 2.610061 0.717745 17 8 0 0.656720 1.807108 -0.292149 18 1 0 -2.113221 2.651429 -1.299898 19 1 0 -0.798637 -0.843351 0.675939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394237 0.000000 3 C 2.430925 1.408721 0.000000 4 C 2.802997 2.431631 1.407692 0.000000 5 C 2.419930 2.798002 2.433491 1.404659 0.000000 6 C 1.401918 2.424005 2.809904 2.428262 1.393916 7 H 4.233777 2.997061 2.126439 3.032489 4.265352 8 H 1.089412 2.156458 3.418351 3.892381 3.405416 9 H 2.152527 1.087374 2.166682 3.418152 3.885346 10 C 3.778955 2.494789 1.483598 2.521516 3.802659 11 C 4.302108 3.805435 2.515778 1.499810 2.520148 12 H 3.408250 3.887344 3.418655 2.161366 1.089349 13 H 2.161762 3.408875 3.898972 3.416216 2.158143 14 H 4.850572 4.603602 3.441144 2.195940 2.690415 15 S 5.181956 4.051490 2.808019 3.149995 4.522553 16 O 4.941533 4.178698 2.842873 2.390307 3.572471 17 O 6.195835 5.030991 3.766562 4.045986 5.438252 18 H 4.855669 4.284718 2.981435 2.180744 3.172926 19 H 4.023202 2.641103 2.157295 3.415436 4.572421 6 7 8 9 10 6 C 0.000000 7 H 4.747372 0.000000 8 H 2.160884 5.059356 0.000000 9 H 3.407935 3.111022 2.479666 0.000000 10 C 4.292273 1.108889 4.649641 2.698172 0.000000 11 C 3.801814 3.331583 5.391325 4.679316 2.928013 12 H 2.156139 5.100853 4.305821 4.974680 4.679462 13 H 1.089132 5.808275 2.485778 4.304023 5.381013 14 H 4.069619 4.438298 5.918142 5.555614 3.997835 15 S 5.377164 2.437952 6.138214 4.371139 1.830906 16 O 4.701528 3.353240 5.993179 4.851751 2.709440 17 O 6.367692 2.575079 7.156249 5.286158 2.595858 18 H 4.407473 3.146184 5.928786 5.084958 3.121451 19 H 4.815641 1.755767 4.711834 2.410539 1.110673 11 12 13 14 15 11 C 0.000000 12 H 2.723072 0.000000 13 H 4.676732 2.487121 0.000000 14 H 1.107250 2.455927 4.762054 0.000000 15 S 2.687360 5.123084 6.429846 3.564944 0.000000 16 O 1.429539 3.892582 5.642063 2.002467 1.666725 17 O 3.325610 5.954943 7.417605 4.191084 1.462675 18 H 1.116880 3.328136 5.268293 1.799296 2.937944 19 H 3.955719 5.527924 5.884084 4.983965 2.383039 16 17 18 19 16 O 0.000000 17 O 2.577744 0.000000 18 H 2.088631 3.066107 0.000000 19 H 3.539830 3.174932 4.224400 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010276 -0.926779 0.124513 2 6 0 -1.734901 -1.485873 0.055732 3 6 0 -0.605741 -0.660833 -0.113981 4 6 0 -0.774647 0.734670 -0.189083 5 6 0 -2.064023 1.287315 -0.117258 6 6 0 -3.177673 0.461814 0.028802 7 1 0 0.925957 -1.505286 -1.323337 8 1 0 -3.880537 -1.569026 0.254839 9 1 0 -1.612521 -2.563732 0.130720 10 6 0 0.732521 -1.285802 -0.253737 11 6 0 0.426561 1.625807 -0.300446 12 1 0 -2.190822 2.367421 -0.180298 13 1 0 -4.177272 0.892154 0.071438 14 1 0 0.238840 2.672866 0.006850 15 16 0 2.126603 -0.320502 0.436875 16 8 0 1.430922 1.183506 0.615639 17 8 0 3.106293 -0.312514 -0.649201 18 1 0 0.844119 1.639807 -1.336240 19 1 0 0.777948 -2.276020 0.247261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4274537 0.6861919 0.5654076 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 341.0867014186 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 0.000154 -0.000733 Ang= 0.09 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) = -0.785295634847E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9977 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 -0.000411168 0.000905333 0.000064076 2 6 -0.000588688 0.001912816 0.000077274 3 6 -0.001394132 0.000394220 0.000203653 4 6 -0.002245752 -0.002025653 0.000976730 5 6 0.002131183 0.000518378 -0.000452930 6 6 0.000146661 -0.001309994 0.000052316 7 1 0.001136172 0.000817293 -0.002051015 8 1 0.000170939 0.000049257 -0.000208677 9 1 0.000199464 -0.000370192 -0.000185077 10 6 0.000451036 -0.004999228 0.002734467 11 6 0.002358202 -0.000163333 -0.006949741 12 1 -0.000296358 -0.000054335 0.000223664 13 1 0.000399340 0.000184320 0.000193015 14 1 -0.000345378 -0.000220063 0.001460717 15 16 0.000446989 -0.000464439 0.001699402 16 8 -0.001503865 0.004676784 0.001562160 17 8 0.001364392 0.001141007 -0.001768471 18 1 -0.001150189 -0.000644301 0.003443729 19 1 -0.000868847 -0.000347871 -0.001075293 ------------------------------------------------------------------- Cartesian Forces: Max 0.006949741 RMS 0.001734501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003649998 RMS 0.000883605 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 24 DE= -2.24D-04 DEPred=-1.59D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 2.0228D+00 4.2363D-01 Trust test= 1.41D+00 RLast= 1.41D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00615 0.00986 0.01836 0.01941 Eigenvalues --- 0.02041 0.02090 0.02127 0.02149 0.02193 Eigenvalues --- 0.02299 0.04296 0.05836 0.07092 0.07569 Eigenvalues --- 0.07945 0.11226 0.11576 0.12081 0.12594 Eigenvalues --- 0.14569 0.16000 0.16011 0.16018 0.16063 Eigenvalues --- 0.21739 0.22005 0.22285 0.22813 0.23767 Eigenvalues --- 0.25361 0.27563 0.32841 0.33654 0.33681 Eigenvalues --- 0.33697 0.33781 0.34191 0.34821 0.38255 Eigenvalues --- 0.39133 0.40612 0.41722 0.42420 0.43961 Eigenvalues --- 0.46465 0.48524 0.49404 0.60050 0.62798 Eigenvalues --- 0.89407 RFO step: Lambda=-2.38600820D-04 EMin= 3.15251236D-04 Quartic linear search produced a step of 0.78389. Iteration 1 RMS(Cart)= 0.04554382 RMS(Int)= 0.00133836 Iteration 2 RMS(Cart)= 0.00162252 RMS(Int)= 0.00032337 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00032337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63473 -0.00043 -0.00039 0.00144 0.00110 2.63583 R2 2.64924 -0.00143 -0.00033 -0.00043 -0.00063 2.64861 R3 2.05869 -0.00016 0.00018 0.00015 0.00034 2.05903 R4 2.66210 -0.00108 0.00073 -0.00255 -0.00189 2.66020 R5 2.05484 0.00038 0.00057 0.00025 0.00082 2.05566 R6 2.66015 -0.00041 0.00289 -0.00043 0.00237 2.66253 R7 2.80359 0.00151 -0.00311 -0.00064 -0.00388 2.79972 R8 2.65442 -0.00171 -0.00152 -0.00196 -0.00353 2.65089 R9 2.83423 0.00104 0.00322 0.00089 0.00430 2.83852 R10 2.63412 -0.00004 0.00009 0.00189 0.00204 2.63616 R11 2.05857 0.00006 0.00052 0.00009 0.00061 2.05918 R12 2.05816 -0.00041 -0.00023 0.00000 -0.00023 2.05793 R13 2.09550 0.00212 0.00130 0.00123 0.00253 2.09803 R14 3.45991 0.00323 0.00518 0.00221 0.00716 3.46707 R15 2.09887 -0.00061 0.00012 -0.00179 -0.00168 2.09719 R16 2.09240 0.00025 0.00246 -0.00020 0.00225 2.09465 R17 2.70144 0.00063 -0.00121 0.00207 0.00107 2.70251 R18 2.11060 -0.00365 -0.00594 -0.00283 -0.00877 2.10182 R19 3.14965 0.00263 0.00397 0.00512 0.00909 3.15874 R20 2.76406 0.00241 -0.00509 0.00124 -0.00385 2.76021 A1 2.09792 -0.00012 0.00029 0.00020 0.00052 2.09844 A2 2.09466 -0.00004 -0.00021 -0.00067 -0.00089 2.09377 A3 2.09060 0.00016 -0.00007 0.00046 0.00038 2.09098 A4 2.09937 0.00047 0.00135 -0.00089 0.00029 2.09966 A5 2.09099 -0.00023 -0.00039 0.00033 0.00002 2.09101 A6 2.09282 -0.00024 -0.00096 0.00056 -0.00032 2.09250 A7 2.08386 -0.00064 -0.00295 0.00084 -0.00194 2.08191 A8 2.08021 0.00028 0.00116 0.00754 0.00939 2.08960 A9 2.11860 0.00035 0.00184 -0.00830 -0.00733 2.11127 A10 2.09144 0.00042 0.00161 0.00115 0.00280 2.09425 A11 2.09080 0.00062 -0.00025 -0.00814 -0.00899 2.08181 A12 2.10042 -0.00103 -0.00145 0.00700 0.00610 2.10651 A13 2.10102 0.00003 -0.00005 -0.00133 -0.00152 2.09950 A14 2.08746 0.00029 0.00007 0.00155 0.00169 2.08916 A15 2.09470 -0.00032 -0.00002 -0.00022 -0.00017 2.09452 A16 2.09248 -0.00015 -0.00034 0.00009 -0.00020 2.09228 A17 2.09241 0.00023 0.00015 0.00056 0.00069 2.09310 A18 2.09828 -0.00008 0.00019 -0.00065 -0.00048 2.09780 A19 1.90879 0.00061 0.00751 0.00288 0.01071 1.91950 A20 2.01440 -0.00137 -0.00454 -0.01154 -0.01740 1.99700 A21 1.94977 0.00003 0.00476 0.00342 0.00862 1.95839 A22 1.91279 -0.00068 -0.00150 -0.00062 -0.00183 1.91096 A23 1.82502 -0.00007 -0.01065 -0.00026 -0.01108 1.81394 A24 1.84290 0.00160 0.00347 0.00719 0.01129 1.85419 A25 1.98830 -0.00057 -0.00835 0.00082 -0.00729 1.98101 A26 1.90846 0.00046 0.00540 -0.00747 -0.00254 1.90591 A27 1.95599 0.00005 -0.00123 0.00197 0.00069 1.95668 A28 1.80683 -0.00117 -0.00404 -0.00077 -0.00466 1.80217 A29 1.88485 0.00084 0.00836 0.00321 0.01155 1.89639 A30 1.91295 0.00033 -0.00017 0.00216 0.00210 1.91505 A31 1.77052 0.00123 0.00226 -0.00035 0.00004 1.77056 A32 1.80574 0.00018 0.00250 -0.00272 0.00004 1.80579 A33 1.93294 -0.00064 -0.00297 -0.00527 -0.00786 1.92508 A34 2.09869 -0.00195 0.00855 -0.00491 0.00267 2.10136 D1 -0.00302 0.00007 0.00123 -0.00142 -0.00022 -0.00323 D2 3.14157 0.00023 0.00216 0.00017 0.00232 -3.13930 D3 3.14054 -0.00007 0.00154 -0.00166 -0.00015 3.14039 D4 0.00194 0.00008 0.00247 -0.00008 0.00239 0.00433 D5 -0.01530 0.00004 -0.00384 0.00226 -0.00159 -0.01689 D6 3.12908 0.00005 -0.00446 0.00282 -0.00163 3.12745 D7 3.12434 0.00018 -0.00415 0.00251 -0.00166 3.12267 D8 -0.01447 0.00019 -0.00477 0.00307 -0.00170 -0.01617 D9 0.02001 -0.00008 0.00312 -0.00150 0.00167 0.02168 D10 -3.08735 0.00024 0.00159 -0.00376 -0.00218 -3.08953 D11 -3.12458 -0.00023 0.00219 -0.00309 -0.00087 -3.12544 D12 0.05125 0.00009 0.00067 -0.00535 -0.00472 0.04653 D13 -0.01880 -0.00003 -0.00491 0.00356 -0.00140 -0.02020 D14 3.08813 0.00022 -0.00786 0.00369 -0.00426 3.08387 D15 3.08778 -0.00036 -0.00337 0.00619 0.00285 3.09063 D16 -0.08847 -0.00011 -0.00631 0.00632 -0.00002 -0.08849 D17 1.54457 0.00075 0.01710 0.06445 0.08169 1.62626 D18 -2.57272 -0.00069 0.01782 0.05735 0.07490 -2.49782 D19 -0.46730 0.00045 0.02282 0.06105 0.08366 -0.38363 D20 -1.56209 0.00109 0.01564 0.06195 0.07765 -1.48444 D21 0.60381 -0.00034 0.01636 0.05486 0.07086 0.67467 D22 2.70923 0.00079 0.02137 0.05855 0.07963 2.78886 D23 0.00067 0.00014 0.00238 -0.00276 -0.00037 0.00029 D24 -3.13678 -0.00003 0.00174 -0.00334 -0.00161 -3.13839 D25 -3.10607 -0.00014 0.00532 -0.00258 0.00283 -3.10323 D26 0.03967 -0.00031 0.00468 -0.00317 0.00159 0.04127 D27 -2.77834 0.00014 0.01395 -0.03792 -0.02392 -2.80226 D28 -0.76651 -0.00135 0.00748 -0.04328 -0.03564 -0.80215 D29 1.35825 -0.00058 0.01018 -0.04442 -0.03429 1.32396 D30 0.32841 0.00042 0.01104 -0.03791 -0.02687 0.30154 D31 2.34024 -0.00108 0.00458 -0.04327 -0.03859 2.30164 D32 -1.81819 -0.00031 0.00728 -0.04441 -0.03724 -1.85543 D33 0.01645 -0.00014 0.00202 -0.00017 0.00187 0.01833 D34 -3.12793 -0.00015 0.00265 -0.00073 0.00191 -3.12602 D35 -3.12930 0.00003 0.00266 0.00042 0.00312 -3.12618 D36 0.00950 0.00002 0.00329 -0.00015 0.00316 0.01265 D37 -0.27543 0.00057 -0.02624 -0.07156 -0.09776 -0.37318 D38 -2.27981 0.00076 -0.02466 -0.06483 -0.08929 -2.36910 D39 1.88838 -0.00019 -0.02082 -0.07686 -0.09789 1.79049 D40 -0.11601 0.00000 -0.01924 -0.07012 -0.08942 -0.20543 D41 -2.43802 0.00022 -0.03202 -0.07386 -0.10587 -2.54389 D42 1.84078 0.00041 -0.03045 -0.06713 -0.09740 1.74338 D43 1.11228 0.00011 -0.02447 0.00746 -0.01739 1.09489 D44 -3.04570 -0.00098 -0.03381 0.00426 -0.02974 -3.07544 D45 -1.03822 -0.00047 -0.02635 0.00849 -0.01796 -1.05618 D46 -0.56858 0.00005 0.03102 0.04526 0.07656 -0.49201 D47 1.33924 0.00061 0.03387 0.04020 0.07392 1.41316 Item Value Threshold Converged? Maximum Force 0.003650 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.265056 0.001800 NO RMS Displacement 0.045771 0.001200 NO Predicted change in Energy=-1.709352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.787966 -1.108844 0.231904 2 6 0 -3.393843 -1.124706 0.273016 3 6 0 -2.663431 0.059508 0.058983 4 6 0 -3.356311 1.264606 -0.170783 5 6 0 -4.758577 1.270985 -0.208602 6 6 0 -5.472990 0.087876 -0.019168 7 1 0 -0.820480 -0.112397 -1.001957 8 1 0 -5.347782 -2.028883 0.397245 9 1 0 -2.869181 -2.057814 0.466316 10 6 0 -1.182650 0.015946 0.039660 11 6 0 -2.579322 2.540876 -0.324655 12 1 0 -5.289530 2.205170 -0.389631 13 1 0 -6.561097 0.092059 -0.063264 14 1 0 -3.188829 3.452010 -0.160389 15 16 0 -0.370905 1.478081 0.794198 16 8 0 -1.591120 2.617105 0.706290 17 8 0 0.693746 1.801983 -0.151887 18 1 0 -2.089450 2.615280 -1.320426 19 1 0 -0.782113 -0.871037 0.573006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394819 0.000000 3 C 2.430760 1.407719 0.000000 4 C 2.800903 2.430469 1.408949 0.000000 5 C 2.420433 2.798891 2.434936 1.402791 0.000000 6 C 1.401582 2.424578 2.810789 2.426523 1.394998 7 H 4.272735 3.045082 2.133452 3.002904 4.248737 8 H 1.089589 2.156582 3.417826 3.890461 3.406368 9 H 2.153422 1.087807 2.165942 3.417845 3.886674 10 C 3.781588 2.498983 1.481548 2.515599 3.797895 11 C 4.302129 3.802255 2.512258 1.502083 2.524924 12 H 3.408894 3.888547 3.420747 2.160993 1.089671 13 H 2.161778 3.409559 3.899718 3.414247 2.158719 14 H 4.848971 4.601761 3.439947 2.193831 2.687620 15 S 5.149639 4.022970 2.794382 3.144743 4.505571 16 O 4.932298 4.175966 2.847835 2.390483 3.561159 17 O 6.218470 5.045239 3.788314 4.085596 5.478412 18 H 4.853948 4.269425 2.960438 2.179664 3.188655 19 H 4.027377 2.641113 2.160901 3.426469 4.583823 6 7 8 9 10 6 C 0.000000 7 H 4.759395 0.000000 8 H 2.160959 5.111473 0.000000 9 H 3.408739 3.183967 2.479732 0.000000 10 C 4.291346 1.110228 4.653764 2.706825 0.000000 11 C 3.805765 3.254554 5.391494 4.675211 2.908383 12 H 2.157274 5.071338 4.306944 4.976320 4.673698 13 H 1.089007 5.820450 2.486483 4.304956 5.379970 14 H 4.068751 4.361458 5.917113 5.554556 3.983881 15 S 5.350282 2.440883 6.101285 4.341825 1.834692 16 O 4.689586 3.310918 5.982744 4.852411 2.716113 17 O 6.401907 2.584637 7.174757 5.289107 2.597591 18 H 4.419207 3.025216 5.927510 5.063421 3.070612 19 H 4.824367 1.748575 4.713474 2.403264 1.109786 11 12 13 14 15 11 C 0.000000 12 H 2.731693 0.000000 13 H 4.681833 2.487696 0.000000 14 H 1.108443 2.453591 4.761396 0.000000 15 S 2.694156 5.111065 6.401154 3.570481 0.000000 16 O 1.430106 3.879301 5.627499 2.000219 1.671535 17 O 3.359879 6.001556 7.454156 4.218655 1.460641 18 H 1.112236 3.357839 5.286088 1.804005 2.952669 19 H 3.959407 5.541347 5.893136 5.001888 2.395072 16 17 18 19 16 O 0.000000 17 O 2.573228 0.000000 18 H 2.087082 3.126198 0.000000 19 H 3.583209 3.138257 4.177154 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000195 -0.936554 0.150423 2 6 0 -1.724086 -1.490110 0.047261 3 6 0 -0.603571 -0.660461 -0.147168 4 6 0 -0.782351 0.735691 -0.209889 5 6 0 -2.069438 1.283306 -0.103369 6 6 0 -3.176407 0.451288 0.065114 7 1 0 0.953035 -1.405876 -1.401341 8 1 0 -3.863779 -1.583953 0.299758 9 1 0 -1.595537 -2.568335 0.112301 10 6 0 0.737376 -1.265873 -0.321296 11 6 0 0.420809 1.625154 -0.342228 12 1 0 -2.202557 2.363557 -0.155512 13 1 0 -4.176380 0.877164 0.133083 14 1 0 0.228612 2.675766 -0.045715 15 16 0 2.103242 -0.320928 0.458182 16 8 0 1.423597 1.200926 0.584945 17 8 0 3.146918 -0.326276 -0.563671 18 1 0 0.836010 1.616952 -1.374028 19 1 0 0.791770 -2.292261 0.097268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4299843 0.6868003 0.5655999 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 341.0489182184 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000080 0.000993 -0.001217 Ang= -0.18 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) = -0.787707170448E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9977 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 -0.000514479 0.000980700 0.000022423 2 6 -0.000173451 0.001379872 -0.000072687 3 6 -0.002544917 0.000287670 0.000150588 4 6 -0.000248115 -0.001301144 0.000797471 5 6 0.001314406 0.000291874 -0.000443822 6 6 0.000452371 -0.001153898 0.000067972 7 1 0.000303397 0.001171948 -0.001438842 8 1 0.000185313 0.000127070 -0.000245770 9 1 0.000048772 -0.000222480 -0.000119268 10 6 0.001832168 -0.004234726 0.001740303 11 6 0.000588872 -0.000959241 -0.004101624 12 1 -0.000188860 -0.000206739 0.000192682 13 1 0.000371199 0.000179465 0.000234883 14 1 0.000175300 -0.000202515 0.000702160 15 16 -0.001663920 -0.000515814 0.002061730 16 8 -0.001072288 0.003257768 0.001407601 17 8 0.002659002 0.001096182 -0.002465470 18 1 -0.000593434 -0.000071884 0.001957622 19 1 -0.000931336 0.000095892 -0.000447954 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234726 RMS 0.001346622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003778142 RMS 0.000714656 Search for a local minimum. Step number 25 out of a maximum of 111 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 23 24 25 DE= -2.41D-04 DEPred=-1.71D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 2.0228D+00 1.0114D+00 Trust test= 1.41D+00 RLast= 3.37D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00042 0.00620 0.00953 0.01835 0.01900 Eigenvalues --- 0.02031 0.02096 0.02129 0.02152 0.02196 Eigenvalues --- 0.02299 0.04159 0.04994 0.06753 0.07607 Eigenvalues --- 0.07977 0.11157 0.11434 0.11727 0.12444 Eigenvalues --- 0.14286 0.15973 0.16001 0.16014 0.16063 Eigenvalues --- 0.19640 0.21995 0.22432 0.22869 0.24080 Eigenvalues --- 0.25141 0.27460 0.32379 0.33645 0.33676 Eigenvalues --- 0.33688 0.33729 0.33871 0.34209 0.38187 Eigenvalues --- 0.38789 0.39960 0.41062 0.42154 0.43762 Eigenvalues --- 0.44939 0.48499 0.49380 0.60656 0.61415 Eigenvalues --- 0.89488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-1.01469268D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75427 -0.75427 Iteration 1 RMS(Cart)= 0.01339739 RMS(Int)= 0.00025351 Iteration 2 RMS(Cart)= 0.00013661 RMS(Int)= 0.00023262 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63583 -0.00044 0.00083 -0.00054 0.00033 2.63616 R2 2.64861 -0.00151 -0.00048 -0.00348 -0.00387 2.64474 R3 2.05903 -0.00024 0.00025 -0.00054 -0.00029 2.05874 R4 2.66020 -0.00101 -0.00143 -0.00049 -0.00197 2.65823 R5 2.05566 0.00019 0.00062 0.00103 0.00164 2.05730 R6 2.66253 -0.00092 0.00179 -0.00027 0.00143 2.66395 R7 2.79972 0.00154 -0.00292 0.00705 0.00400 2.80372 R8 2.65089 -0.00118 -0.00266 -0.00082 -0.00352 2.64737 R9 2.83852 0.00016 0.00324 -0.00015 0.00322 2.84175 R10 2.63616 -0.00028 0.00154 -0.00023 0.00137 2.63753 R11 2.05918 -0.00012 0.00046 -0.00006 0.00040 2.05958 R12 2.05793 -0.00038 -0.00018 -0.00092 -0.00109 2.05683 R13 2.09803 0.00131 0.00191 0.00381 0.00572 2.10375 R14 3.46707 0.00203 0.00540 0.00441 0.00965 3.47671 R15 2.09719 -0.00063 -0.00126 -0.00396 -0.00522 2.09197 R16 2.09465 -0.00016 0.00170 0.00092 0.00262 2.09728 R17 2.70251 0.00049 0.00081 0.00062 0.00158 2.70409 R18 2.10182 -0.00202 -0.00662 -0.00605 -0.01267 2.08915 R19 3.15874 0.00167 0.00686 0.00858 0.01548 3.17422 R20 2.76021 0.00378 -0.00290 0.00616 0.00326 2.76347 A1 2.09844 -0.00012 0.00039 -0.00107 -0.00066 2.09778 A2 2.09377 -0.00001 -0.00067 -0.00040 -0.00109 2.09268 A3 2.09098 0.00013 0.00028 0.00147 0.00175 2.09273 A4 2.09966 0.00018 0.00022 0.00332 0.00341 2.10307 A5 2.09101 -0.00015 0.00002 -0.00218 -0.00210 2.08891 A6 2.09250 -0.00003 -0.00024 -0.00115 -0.00133 2.09118 A7 2.08191 -0.00013 -0.00147 -0.00285 -0.00418 2.07773 A8 2.08960 0.00032 0.00708 -0.01093 -0.00332 2.08628 A9 2.11127 -0.00020 -0.00553 0.01391 0.00769 2.11895 A10 2.09425 0.00004 0.00211 -0.00027 0.00187 2.09612 A11 2.08181 0.00089 -0.00678 0.01289 0.00566 2.08747 A12 2.10651 -0.00093 0.00460 -0.01235 -0.00736 2.09915 A13 2.09950 0.00005 -0.00114 0.00190 0.00066 2.10016 A14 2.08916 0.00026 0.00128 0.00144 0.00276 2.09191 A15 2.09452 -0.00031 -0.00013 -0.00333 -0.00342 2.09111 A16 2.09228 -0.00002 -0.00015 -0.00083 -0.00095 2.09133 A17 2.09310 0.00015 0.00052 0.00182 0.00232 2.09542 A18 2.09780 -0.00013 -0.00037 -0.00099 -0.00137 2.09643 A19 1.91950 0.00010 0.00808 -0.00520 0.00303 1.92252 A20 1.99700 -0.00084 -0.01313 0.00883 -0.00540 1.99160 A21 1.95839 -0.00008 0.00650 -0.00890 -0.00207 1.95632 A22 1.91096 -0.00055 -0.00138 -0.01549 -0.01662 1.89435 A23 1.81394 0.00037 -0.00836 0.01326 0.00484 1.81878 A24 1.85419 0.00112 0.00851 0.00792 0.01692 1.87111 A25 1.98101 -0.00015 -0.00550 -0.00626 -0.01163 1.96938 A26 1.90591 0.00042 -0.00192 0.00650 0.00435 1.91026 A27 1.95668 0.00021 0.00052 0.00234 0.00280 1.95949 A28 1.80217 -0.00096 -0.00351 -0.00776 -0.01122 1.79096 A29 1.89639 0.00029 0.00871 0.00625 0.01498 1.91137 A30 1.91505 0.00010 0.00158 -0.00184 -0.00027 1.91478 A31 1.77056 0.00096 0.00003 0.01475 0.01357 1.78413 A32 1.80579 0.00005 0.00003 0.00155 0.00187 1.80766 A33 1.92508 -0.00025 -0.00593 -0.01488 -0.02056 1.90451 A34 2.10136 -0.00167 0.00201 -0.01120 -0.00985 2.09151 D1 -0.00323 0.00006 -0.00016 -0.00038 -0.00056 -0.00379 D2 -3.13930 0.00016 0.00175 0.00113 0.00288 -3.13642 D3 3.14039 -0.00006 -0.00011 -0.00276 -0.00287 3.13752 D4 0.00433 0.00004 0.00180 -0.00124 0.00056 0.00489 D5 -0.01689 0.00005 -0.00120 0.00612 0.00492 -0.01197 D6 3.12745 0.00008 -0.00123 0.00715 0.00593 3.13338 D7 3.12267 0.00017 -0.00126 0.00849 0.00723 3.12990 D8 -0.01617 0.00020 -0.00128 0.00952 0.00824 -0.00793 D9 0.02168 -0.00007 0.00126 -0.00602 -0.00474 0.01694 D10 -3.08953 0.00021 -0.00165 -0.01096 -0.01262 -3.10215 D11 -3.12544 -0.00018 -0.00066 -0.00754 -0.00818 -3.13363 D12 0.04653 0.00010 -0.00356 -0.01248 -0.01606 0.03047 D13 -0.02020 -0.00002 -0.00105 0.00675 0.00568 -0.01452 D14 3.08387 0.00014 -0.00321 0.01429 0.01109 3.09496 D15 3.09063 -0.00029 0.00215 0.01129 0.01351 3.10414 D16 -0.08849 -0.00013 -0.00001 0.01884 0.01892 -0.06957 D17 1.62626 0.00061 0.06162 -0.05973 0.00205 1.62831 D18 -2.49782 -0.00065 0.05649 -0.07781 -0.02142 -2.51925 D19 -0.38363 0.00015 0.06310 -0.06755 -0.00458 -0.38821 D20 -1.48444 0.00089 0.05857 -0.06444 -0.00580 -1.49024 D21 0.67467 -0.00037 0.05345 -0.08252 -0.02928 0.64539 D22 2.78886 0.00043 0.06006 -0.07226 -0.01243 2.77643 D23 0.00029 0.00013 -0.00028 -0.00103 -0.00132 -0.00103 D24 -3.13839 -0.00003 -0.00122 -0.00503 -0.00627 3.13852 D25 -3.10323 -0.00007 0.00214 -0.00924 -0.00705 -3.11028 D26 0.04127 -0.00023 0.00120 -0.01324 -0.01200 0.02927 D27 -2.80226 0.00003 -0.01804 0.02713 0.00910 -2.79316 D28 -0.80215 -0.00097 -0.02688 0.01804 -0.00867 -0.81083 D29 1.32396 -0.00041 -0.02586 0.02176 -0.00410 1.31986 D30 0.30154 0.00021 -0.02027 0.03500 0.01472 0.31626 D31 2.30164 -0.00079 -0.02911 0.02591 -0.00305 2.29859 D32 -1.85543 -0.00023 -0.02809 0.02963 0.00152 -1.85391 D33 0.01833 -0.00015 0.00141 -0.00539 -0.00397 0.01436 D34 -3.12602 -0.00017 0.00144 -0.00642 -0.00498 -3.13100 D35 -3.12618 0.00002 0.00235 -0.00137 0.00099 -3.12519 D36 0.01265 0.00000 0.00238 -0.00240 -0.00002 0.01263 D37 -0.37318 0.00060 -0.07374 0.09162 0.01785 -0.35533 D38 -2.36910 0.00052 -0.06735 0.10195 0.03464 -2.33446 D39 1.79049 -0.00031 -0.07383 0.07905 0.00516 1.79565 D40 -0.20543 -0.00039 -0.06745 0.08938 0.02195 -0.18348 D41 -2.54389 0.00042 -0.07985 0.09124 0.01139 -2.53249 D42 1.74338 0.00034 -0.07347 0.10157 0.02819 1.77157 D43 1.09489 0.00011 -0.01312 0.00262 -0.01078 1.08411 D44 -3.07544 -0.00038 -0.02244 -0.00577 -0.02831 -3.10375 D45 -1.05618 -0.00049 -0.01355 -0.00336 -0.01698 -1.07316 D46 -0.49201 -0.00009 0.05775 -0.05565 0.00225 -0.48977 D47 1.41316 0.00031 0.05576 -0.05220 0.00335 1.41651 Item Value Threshold Converged? Maximum Force 0.003778 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.044373 0.001800 NO RMS Displacement 0.013392 0.001200 NO Predicted change in Energy=-1.488351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.789544 -1.107321 0.225496 2 6 0 -3.395237 -1.125655 0.265257 3 6 0 -2.659580 0.055342 0.058401 4 6 0 -3.352006 1.261988 -0.169233 5 6 0 -4.752442 1.272422 -0.204810 6 6 0 -5.471089 0.090794 -0.016819 7 1 0 -0.799913 -0.127102 -0.984208 8 1 0 -5.349521 -2.028411 0.383273 9 1 0 -2.873400 -2.063167 0.449585 10 6 0 -1.176867 0.002326 0.055258 11 6 0 -2.579995 2.542203 -0.331792 12 1 0 -5.283852 2.208035 -0.378234 13 1 0 -6.558799 0.101170 -0.054972 14 1 0 -3.200427 3.444960 -0.153402 15 16 0 -0.370312 1.483834 0.789735 16 8 0 -1.589698 2.635340 0.696916 17 8 0 0.677735 1.817230 -0.174090 18 1 0 -2.096074 2.616661 -1.322993 19 1 0 -0.790811 -0.882845 0.596487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394993 0.000000 3 C 2.432376 1.406676 0.000000 4 C 2.799277 2.427239 1.409704 0.000000 5 C 2.418619 2.795307 2.435290 1.400927 0.000000 6 C 1.399535 2.422493 2.812739 2.425992 1.395722 7 H 4.282682 3.048604 2.139785 3.017770 4.264811 8 H 1.089438 2.155950 3.418092 3.888708 3.405560 9 H 2.153012 1.088677 2.164907 3.415941 3.883965 10 C 3.783085 2.497521 1.483663 2.523563 3.803355 11 C 4.302522 3.804507 2.518544 1.503788 2.519522 12 H 3.405938 3.885156 3.422213 2.161184 1.089883 13 H 2.160874 3.408191 3.901136 3.412342 2.158057 14 H 4.836539 4.593882 3.439024 2.188286 2.670452 15 S 5.153839 4.029229 2.795744 3.139957 4.498541 16 O 4.946591 4.194209 2.865090 2.396255 3.560000 17 O 6.213196 5.044077 3.781002 4.067816 5.457525 18 H 4.849808 4.267938 2.964143 2.177996 3.180189 19 H 4.022175 2.636609 2.159173 3.427295 4.580586 6 7 8 9 10 6 C 0.000000 7 H 4.775270 0.000000 8 H 2.160064 5.117022 0.000000 9 H 3.406621 3.178594 2.477253 0.000000 10 C 4.295738 1.113255 4.652153 2.701847 0.000000 11 C 3.803556 3.274069 5.391855 4.680392 2.927379 12 H 2.156013 5.091736 4.304843 4.973804 4.681921 13 H 1.088428 5.837839 2.487876 4.303614 5.383968 14 H 4.052776 4.383188 5.904609 5.550675 3.998757 15 S 5.348740 2.434450 6.106849 4.354580 1.839797 16 O 4.695671 3.328818 5.998768 4.876990 2.741335 17 O 6.388533 2.572967 7.171292 5.296887 2.605000 18 H 4.413255 3.053366 5.922242 5.064292 3.095038 19 H 4.819660 1.752093 4.705276 2.398316 1.107022 11 12 13 14 15 11 C 0.000000 12 H 2.724824 0.000000 13 H 4.676125 2.483721 0.000000 14 H 1.109833 2.433349 4.740177 0.000000 15 S 2.694563 5.102106 6.397082 3.570024 0.000000 16 O 1.430944 3.871086 5.628438 1.993231 1.679727 17 O 3.341147 5.977869 7.438177 4.205957 1.462367 18 H 1.105533 3.349847 5.277451 1.809314 2.953840 19 H 3.974146 5.539949 5.887476 5.009838 2.411501 16 17 18 19 16 O 0.000000 17 O 2.563047 0.000000 18 H 2.082498 3.106941 0.000000 19 H 3.609146 3.168726 4.199364 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005874 -0.925859 0.144568 2 6 0 -1.732534 -1.486284 0.041921 3 6 0 -0.604822 -0.666628 -0.145610 4 6 0 -0.777343 0.731101 -0.207689 5 6 0 -2.059160 1.286200 -0.100889 6 6 0 -3.172703 0.461484 0.066167 7 1 0 0.962901 -1.436986 -1.381520 8 1 0 -3.872994 -1.570063 0.285912 9 1 0 -1.612829 -2.566843 0.099188 10 6 0 0.733193 -1.288224 -0.302428 11 6 0 0.425620 1.622608 -0.347235 12 1 0 -2.187710 2.367512 -0.146522 13 1 0 -4.168041 0.895875 0.138860 14 1 0 0.224405 2.669175 -0.037496 15 16 0 2.103153 -0.325479 0.459926 16 8 0 1.434216 1.210583 0.580435 17 8 0 3.135453 -0.318476 -0.575845 18 1 0 0.836879 1.613767 -1.373389 19 1 0 0.771322 -2.308017 0.126601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4193835 0.6875979 0.5655398 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 340.9504665512 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000812 -0.000151 0.001156 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) = -0.788611493446E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9977 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 -0.000246138 0.000003261 -0.000012592 2 6 0.000557230 0.000095335 -0.000072031 3 6 -0.001662125 0.000751607 0.000438462 4 6 0.002116617 -0.000764842 0.000197823 5 6 -0.000144597 0.000084065 -0.000087574 6 6 0.000028968 -0.000150777 -0.000065763 7 1 -0.000620753 0.000539707 -0.000252588 8 1 0.000066701 0.000051749 -0.000088149 9 1 -0.000110038 0.000014802 0.000026415 10 6 0.000414527 0.000073259 -0.000596112 11 6 -0.000802028 -0.001278372 0.000630893 12 1 0.000000343 -0.000150745 -0.000010971 13 1 0.000029270 0.000071303 0.000117573 14 1 0.000479774 0.000111638 -0.000563820 15 16 -0.002112826 0.000382795 0.001280301 16 8 -0.000046671 -0.000624351 0.000945675 17 8 0.001836973 0.000021133 -0.001595433 18 1 0.000309296 0.000410311 -0.000608048 19 1 -0.000094523 0.000358121 0.000315941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116617 RMS 0.000700623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002372866 RMS 0.000407053 Search for a local minimum. Step number 26 out of a maximum of 111 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 23 24 25 26 DE= -9.04D-05 DEPred=-1.49D-04 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.0228D+00 3.0736D-01 Trust test= 6.08D-01 RLast= 1.02D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00649 0.01022 0.01858 0.01961 Eigenvalues --- 0.02033 0.02127 0.02138 0.02169 0.02207 Eigenvalues --- 0.02312 0.04115 0.05811 0.06751 0.07785 Eigenvalues --- 0.08034 0.11085 0.11446 0.11850 0.12466 Eigenvalues --- 0.14310 0.15951 0.16001 0.16018 0.16059 Eigenvalues --- 0.19539 0.21996 0.22474 0.22957 0.24344 Eigenvalues --- 0.25040 0.27358 0.32669 0.33552 0.33665 Eigenvalues --- 0.33684 0.33729 0.33839 0.34230 0.38158 Eigenvalues --- 0.39556 0.40274 0.41091 0.42145 0.43736 Eigenvalues --- 0.44940 0.48490 0.49694 0.60855 0.61027 Eigenvalues --- 0.86985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-3.27670377D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49881 1.13308 -0.63189 Iteration 1 RMS(Cart)= 0.04805630 RMS(Int)= 0.00142350 Iteration 2 RMS(Cart)= 0.00175612 RMS(Int)= 0.00041531 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00041531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63616 0.00004 0.00053 0.00024 0.00084 2.63700 R2 2.64474 -0.00018 0.00154 -0.00077 0.00093 2.64567 R3 2.05874 -0.00009 0.00036 -0.00034 0.00001 2.05875 R4 2.65823 -0.00026 -0.00021 -0.00110 -0.00140 2.65683 R5 2.05730 -0.00006 -0.00031 -0.00001 -0.00032 2.05698 R6 2.66395 -0.00189 0.00078 -0.00097 -0.00039 2.66356 R7 2.80372 -0.00030 -0.00445 0.00164 -0.00303 2.80069 R8 2.64737 0.00023 -0.00047 -0.00044 -0.00098 2.64639 R9 2.84175 -0.00062 0.00110 -0.00103 0.00027 2.84202 R10 2.63753 0.00000 0.00061 0.00011 0.00081 2.63834 R11 2.05958 -0.00013 0.00018 -0.00041 -0.00022 2.05936 R12 2.05683 -0.00003 0.00040 -0.00030 0.00010 2.05693 R13 2.10375 -0.00004 -0.00127 0.00070 -0.00057 2.10318 R14 3.47671 -0.00032 -0.00031 0.00123 0.00058 3.47729 R15 2.09197 -0.00016 0.00156 -0.00205 -0.00049 2.09148 R16 2.09728 -0.00027 0.00011 -0.00095 -0.00084 2.09644 R17 2.70409 0.00016 -0.00012 0.00228 0.00255 2.70664 R18 2.08915 0.00071 0.00080 0.00005 0.00085 2.09001 R19 3.17422 -0.00083 -0.00202 -0.00098 -0.00290 3.17132 R20 2.76347 0.00237 -0.00406 0.00392 -0.00015 2.76332 A1 2.09778 -0.00022 0.00066 0.00008 0.00077 2.09855 A2 2.09268 0.00009 -0.00002 -0.00029 -0.00033 2.09235 A3 2.09273 0.00013 -0.00064 0.00021 -0.00044 2.09229 A4 2.10307 -0.00016 -0.00152 -0.00133 -0.00309 2.09998 A5 2.08891 -0.00001 0.00107 0.00014 0.00132 2.09023 A6 2.09118 0.00017 0.00046 0.00119 0.00177 2.09294 A7 2.07773 0.00062 0.00087 0.00179 0.00290 2.08064 A8 2.08628 0.00010 0.00760 0.00372 0.01225 2.09852 A9 2.11895 -0.00073 -0.00849 -0.00558 -0.01525 2.10371 A10 2.09612 -0.00019 0.00084 -0.00053 0.00038 2.09650 A11 2.08747 0.00037 -0.00852 -0.00171 -0.01106 2.07641 A12 2.09915 -0.00018 0.00754 0.00217 0.01044 2.10959 A13 2.10016 0.00005 -0.00129 -0.00064 -0.00211 2.09806 A14 2.09191 0.00005 -0.00031 0.00105 0.00082 2.09274 A15 2.09111 -0.00010 0.00160 -0.00041 0.00128 2.09239 A16 2.09133 -0.00010 0.00035 0.00070 0.00110 2.09243 A17 2.09542 0.00010 -0.00073 0.00014 -0.00061 2.09481 A18 2.09643 0.00000 0.00038 -0.00084 -0.00049 2.09594 A19 1.92252 -0.00052 0.00525 -0.00345 0.00220 1.92473 A20 1.99160 0.00062 -0.00829 -0.00569 -0.01570 1.97590 A21 1.95632 -0.00015 0.00648 0.00180 0.00885 1.96517 A22 1.89435 0.00002 0.00717 -0.00222 0.00520 1.89955 A23 1.81878 0.00050 -0.00943 0.00730 -0.00236 1.81642 A24 1.87111 -0.00048 -0.00135 0.00345 0.00301 1.87412 A25 1.96938 0.00024 0.00122 0.00338 0.00485 1.97423 A26 1.91026 0.00026 -0.00379 -0.00341 -0.00775 1.90251 A27 1.95949 0.00026 -0.00097 0.00269 0.00168 1.96117 A28 1.79096 -0.00024 0.00268 0.00032 0.00318 1.79413 A29 1.91137 -0.00045 -0.00021 -0.00246 -0.00270 1.90868 A30 1.91478 -0.00012 0.00146 -0.00087 0.00072 1.91550 A31 1.78413 -0.00032 -0.00677 -0.00038 -0.00946 1.77467 A32 1.80766 -0.00037 -0.00091 -0.00371 -0.00428 1.80338 A33 1.90451 0.00042 0.00534 0.00250 0.00825 1.91277 A34 2.09151 -0.00061 0.00662 -0.00317 0.00235 2.09386 D1 -0.00379 0.00003 0.00014 -0.00039 -0.00028 -0.00407 D2 -3.13642 0.00005 0.00002 -0.00038 -0.00035 -3.13677 D3 3.13752 -0.00001 0.00135 -0.00147 -0.00016 3.13736 D4 0.00489 0.00001 0.00123 -0.00146 -0.00023 0.00467 D5 -0.01197 0.00002 -0.00347 0.00256 -0.00094 -0.01291 D6 3.13338 0.00004 -0.00400 0.00380 -0.00018 3.13320 D7 3.12990 0.00006 -0.00467 0.00365 -0.00106 3.12884 D8 -0.00793 0.00008 -0.00520 0.00489 -0.00031 -0.00823 D9 0.01694 -0.00003 0.00343 -0.00227 0.00126 0.01820 D10 -3.10215 0.00021 0.00495 0.00093 0.00588 -3.09628 D11 -3.13363 -0.00006 0.00355 -0.00229 0.00132 -3.13230 D12 0.03047 0.00018 0.00507 0.00092 0.00594 0.03640 D13 -0.01452 -0.00001 -0.00373 0.00279 -0.00103 -0.01555 D14 3.09496 0.00006 -0.00825 0.00011 -0.00832 3.08664 D15 3.10414 -0.00023 -0.00497 -0.00035 -0.00529 3.09885 D16 -0.06957 -0.00017 -0.00949 -0.00303 -0.01258 -0.08215 D17 1.62831 0.00002 0.05059 0.03042 0.08114 1.70945 D18 -2.51925 0.00011 0.05806 0.02080 0.07840 -2.44085 D19 -0.38821 -0.00017 0.05516 0.02248 0.07732 -0.31089 D20 -1.49024 0.00025 0.05198 0.03360 0.08557 -1.40467 D21 0.64539 0.00033 0.05945 0.02398 0.08282 0.72821 D22 2.77643 0.00005 0.05655 0.02566 0.08175 2.85818 D23 -0.00103 0.00005 0.00043 -0.00066 -0.00021 -0.00124 D24 3.13852 0.00003 0.00212 -0.00255 -0.00045 3.13807 D25 -3.11028 -0.00003 0.00532 0.00210 0.00761 -3.10267 D26 0.02927 -0.00005 0.00702 0.00021 0.00738 0.03664 D27 -2.79316 -0.00025 -0.01968 -0.01382 -0.03339 -2.82655 D28 -0.81083 -0.00024 -0.01818 -0.01359 -0.03153 -0.84235 D29 1.31986 -0.00003 -0.01961 -0.01529 -0.03493 1.28494 D30 0.31626 -0.00018 -0.02436 -0.01655 -0.04093 0.27533 D31 2.29859 -0.00018 -0.02286 -0.01632 -0.03906 2.25953 D32 -1.85391 0.00003 -0.02429 -0.01802 -0.04246 -1.89637 D33 0.01436 -0.00006 0.00317 -0.00203 0.00118 0.01554 D34 -3.13100 -0.00007 0.00370 -0.00327 0.00042 -3.13058 D35 -3.12519 -0.00004 0.00148 -0.00015 0.00142 -3.12377 D36 0.01263 -0.00005 0.00200 -0.00138 0.00066 0.01329 D37 -0.35533 -0.00003 -0.07072 -0.02670 -0.09745 -0.45279 D38 -2.33446 -0.00024 -0.07379 -0.02802 -0.10160 -2.43606 D39 1.79565 -0.00025 -0.06444 -0.03680 -0.10157 1.69408 D40 -0.18348 -0.00046 -0.06751 -0.03811 -0.10572 -0.28920 D41 -2.53249 0.00010 -0.07261 -0.02774 -0.10037 -2.63286 D42 1.77157 -0.00011 -0.07568 -0.02905 -0.10452 1.66705 D43 1.08411 0.00032 -0.00559 0.00427 -0.00174 1.08236 D44 -3.10375 0.00059 -0.00461 0.00678 0.00197 -3.10178 D45 -1.07316 -0.00010 -0.00284 0.00375 0.00081 -1.07235 D46 -0.48977 -0.00015 0.04725 0.01445 0.06197 -0.42780 D47 1.41651 -0.00055 0.04503 0.01103 0.05584 1.47235 Item Value Threshold Converged? Maximum Force 0.002373 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.265044 0.001800 NO RMS Displacement 0.048372 0.001200 NO Predicted change in Energy=-9.995853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.790509 -1.106160 0.250227 2 6 0 -3.395430 -1.126089 0.274891 3 6 0 -2.664603 0.053047 0.046453 4 6 0 -3.357998 1.258083 -0.185442 5 6 0 -4.758208 1.270515 -0.205503 6 6 0 -5.474265 0.090148 0.002422 7 1 0 -0.819989 -0.029605 -1.034799 8 1 0 -5.349640 -2.024836 0.424279 9 1 0 -2.871673 -2.061415 0.463824 10 6 0 -1.183246 0.018892 0.016086 11 6 0 -2.572461 2.528891 -0.358036 12 1 0 -5.290780 2.204784 -0.381844 13 1 0 -6.562386 0.100176 -0.023784 14 1 0 -3.185775 3.442545 -0.217226 15 16 0 -0.407301 1.465938 0.846714 16 8 0 -1.608464 2.628265 0.696620 17 8 0 0.711272 1.800175 -0.033835 18 1 0 -2.061186 2.577889 -1.337526 19 1 0 -0.769189 -0.893440 0.486334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395439 0.000000 3 C 2.429971 1.405935 0.000000 4 C 2.798489 2.428495 1.409497 0.000000 5 C 2.420190 2.798510 2.434932 1.400410 0.000000 6 C 1.400030 2.423846 2.810252 2.424449 1.396151 7 H 4.309906 3.090382 2.139752 2.970023 4.229375 8 H 1.089444 2.156154 3.416105 3.887925 3.406722 9 H 2.154082 1.088509 2.165185 3.417181 3.887001 10 C 3.785882 2.504340 1.482062 2.511125 3.794208 11 C 4.301548 3.799573 2.510360 1.503931 2.526711 12 H 3.407658 3.888234 3.422019 2.161125 1.089764 13 H 2.160990 3.409185 3.898700 3.411010 2.158187 14 H 4.846071 4.599843 3.439454 2.191471 2.681492 15 S 5.117029 3.996811 2.780664 3.132915 4.480596 16 O 4.926520 4.179267 2.858302 2.390878 3.546575 17 O 6.228729 5.052063 3.802030 4.108017 5.497747 18 H 4.852049 4.254357 2.941825 2.179657 3.203846 19 H 4.033858 2.644991 2.163776 3.432530 4.590601 6 7 8 9 10 6 C 0.000000 7 H 4.769953 0.000000 8 H 2.160243 5.160193 0.000000 9 H 3.408167 3.253233 2.478553 0.000000 10 C 4.291632 1.112955 4.658571 2.716418 0.000000 11 C 3.807606 3.174125 5.390841 4.672889 2.893092 12 H 2.157084 5.040517 4.306156 4.976714 4.669936 13 H 1.088483 5.832163 2.487406 4.304835 5.379901 14 H 4.064972 4.280326 5.914905 5.554823 3.973154 15 S 5.317871 2.438657 6.065531 4.319948 1.840102 16 O 4.676362 3.268604 5.976781 4.862405 2.729975 17 O 6.417661 2.587428 7.181590 5.291222 2.600896 18 H 4.430962 2.903659 5.924775 5.042310 3.025146 19 H 4.831083 1.750038 4.718521 2.405226 1.106763 11 12 13 14 15 11 C 0.000000 12 H 2.737676 0.000000 13 H 4.682935 2.484867 0.000000 14 H 1.109389 2.447488 4.755034 0.000000 15 S 2.696146 5.089558 6.364600 3.571954 0.000000 16 O 1.432293 3.860293 5.608168 1.996515 1.678191 17 O 3.379206 6.025731 7.469685 4.232964 1.462288 18 H 1.105985 3.388630 5.303374 1.807596 2.956801 19 H 3.959432 5.549550 5.899883 5.013546 2.414022 16 17 18 19 16 O 0.000000 17 O 2.569138 0.000000 18 H 2.084525 3.160850 0.000000 19 H 3.626432 3.117355 4.128661 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991788 -0.939606 0.170611 2 6 0 -1.717595 -1.492453 0.036294 3 6 0 -0.602620 -0.662671 -0.175716 4 6 0 -0.784721 0.734011 -0.228637 5 6 0 -2.066222 1.281392 -0.089798 6 6 0 -3.169602 0.447296 0.100134 7 1 0 0.979888 -1.312602 -1.460938 8 1 0 -3.851340 -1.589540 0.330746 9 1 0 -1.588860 -2.572092 0.087850 10 6 0 0.741222 -1.254885 -0.375408 11 6 0 0.420307 1.620340 -0.384005 12 1 0 -2.202550 2.361921 -0.127979 13 1 0 -4.166093 0.874274 0.197546 14 1 0 0.224683 2.674961 -0.100718 15 16 0 2.078613 -0.322818 0.478180 16 8 0 1.419759 1.218464 0.559951 17 8 0 3.172240 -0.337757 -0.492409 18 1 0 0.838045 1.587099 -1.407525 19 1 0 0.798548 -2.305147 -0.031041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4247083 0.6888013 0.5671173 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 341.0647422747 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000819 0.001013 -0.001520 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789317656546E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9977 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 -0.000312907 0.000346319 -0.000021197 2 6 0.000402321 0.000272277 -0.000115660 3 6 -0.001628671 -0.000036619 -0.000021231 4 6 0.001459977 -0.000008180 0.000219195 5 6 -0.000013380 0.000106611 -0.000085039 6 6 0.000255996 -0.000377788 0.000002370 7 1 -0.000401562 0.000519344 -0.000094224 8 1 0.000060808 0.000064582 -0.000095518 9 1 -0.000072322 0.000048878 -0.000000203 10 6 0.000931330 -0.001095024 -0.000164418 11 6 -0.000895485 -0.001043844 0.000433196 12 1 -0.000009571 -0.000165939 -0.000006297 13 1 0.000059679 0.000064114 0.000105612 14 1 0.000436488 -0.000086948 -0.000250007 15 16 -0.001156284 -0.000297236 0.000880936 16 8 -0.000627554 0.000628080 0.000423601 17 8 0.001695811 0.000438282 -0.001225728 18 1 0.000174282 0.000342742 -0.000286278 19 1 -0.000358955 0.000280348 0.000300891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695811 RMS 0.000573388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002135483 RMS 0.000305042 Search for a local minimum. Step number 27 out of a maximum of 111 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= -7.06D-05 DEPred=-1.00D-04 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 2.0228D+00 1.0348D+00 Trust test= 7.06D-01 RLast= 3.45D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00615 0.01041 0.01851 0.01965 Eigenvalues --- 0.02017 0.02128 0.02134 0.02151 0.02198 Eigenvalues --- 0.02302 0.03698 0.05953 0.06691 0.07804 Eigenvalues --- 0.07890 0.10511 0.11354 0.11836 0.12263 Eigenvalues --- 0.14151 0.15901 0.16000 0.16018 0.16040 Eigenvalues --- 0.18993 0.21996 0.22443 0.22917 0.24108 Eigenvalues --- 0.24623 0.27202 0.32690 0.33357 0.33663 Eigenvalues --- 0.33684 0.33736 0.33817 0.34352 0.38320 Eigenvalues --- 0.39184 0.40088 0.40902 0.41961 0.43890 Eigenvalues --- 0.44779 0.48511 0.49197 0.59776 0.60786 Eigenvalues --- 0.79160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-1.66232136D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40662 0.08121 -1.33839 0.85055 Iteration 1 RMS(Cart)= 0.02568042 RMS(Int)= 0.00065118 Iteration 2 RMS(Cart)= 0.00054932 RMS(Int)= 0.00048986 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00048986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63700 -0.00003 -0.00043 0.00053 0.00001 2.63701 R2 2.64567 -0.00052 -0.00097 0.00018 -0.00098 2.64469 R3 2.05875 -0.00010 -0.00042 0.00012 -0.00030 2.05845 R4 2.65683 -0.00047 0.00008 -0.00061 -0.00042 2.65641 R5 2.05698 -0.00008 -0.00002 -0.00014 -0.00016 2.05682 R6 2.66356 -0.00079 -0.00148 -0.00072 -0.00196 2.66160 R7 2.80069 0.00035 0.00402 -0.00057 0.00369 2.80439 R8 2.64639 -0.00001 0.00089 0.00003 0.00100 2.64739 R9 2.84202 -0.00064 -0.00197 -0.00047 -0.00268 2.83934 R10 2.63834 -0.00011 -0.00074 0.00058 -0.00027 2.63807 R11 2.05936 -0.00014 -0.00041 0.00003 -0.00038 2.05897 R12 2.05693 -0.00006 -0.00029 0.00020 -0.00010 2.05684 R13 2.10318 -0.00006 0.00041 -0.00028 0.00013 2.10331 R14 3.47729 0.00036 -0.00115 0.00106 0.00031 3.47759 R15 2.09148 -0.00024 -0.00132 0.00008 -0.00125 2.09023 R16 2.09644 -0.00034 -0.00098 -0.00019 -0.00117 2.09527 R17 2.70664 -0.00005 0.00090 -0.00040 0.00005 2.70669 R18 2.09001 0.00035 0.00163 0.00029 0.00193 2.09194 R19 3.17132 0.00041 -0.00136 0.00355 0.00209 3.17341 R20 2.76332 0.00214 0.00480 -0.00010 0.00470 2.76803 A1 2.09855 -0.00008 -0.00045 -0.00009 -0.00058 2.09797 A2 2.09235 0.00003 0.00010 -0.00009 0.00002 2.09237 A3 2.09229 0.00005 0.00035 0.00019 0.00056 2.09285 A4 2.09998 -0.00008 0.00016 0.00005 0.00048 2.10046 A5 2.09023 0.00000 -0.00051 -0.00002 -0.00066 2.08957 A6 2.09294 0.00008 0.00034 -0.00004 0.00017 2.09312 A7 2.08064 0.00034 0.00079 0.00017 0.00067 2.08131 A8 2.09852 0.00013 -0.00463 0.00028 -0.00544 2.09308 A9 2.10371 -0.00048 0.00379 -0.00046 0.00472 2.10843 A10 2.09650 -0.00022 -0.00132 0.00023 -0.00118 2.09532 A11 2.07641 0.00058 0.00591 -0.00075 0.00613 2.08254 A12 2.10959 -0.00036 -0.00453 0.00055 -0.00484 2.10475 A13 2.09806 0.00003 0.00075 -0.00013 0.00084 2.09889 A14 2.09274 0.00008 0.00024 0.00015 0.00028 2.09302 A15 2.09239 -0.00011 -0.00100 -0.00002 -0.00112 2.09127 A16 2.09243 0.00001 0.00016 -0.00026 -0.00017 2.09226 A17 2.09481 0.00004 0.00030 0.00027 0.00060 2.09541 A18 2.09594 -0.00005 -0.00046 -0.00001 -0.00044 2.09550 A19 1.92473 -0.00031 -0.00674 0.00039 -0.00684 1.91789 A20 1.97590 0.00013 0.00578 0.00127 0.00911 1.98501 A21 1.96517 -0.00010 -0.00474 -0.00032 -0.00572 1.95945 A22 1.89955 -0.00012 -0.00444 0.00014 -0.00466 1.89489 A23 1.81642 0.00042 0.01082 -0.00020 0.01090 1.82732 A24 1.87412 0.00001 -0.00012 -0.00142 -0.00262 1.87149 A25 1.97423 0.00019 0.00250 0.00001 0.00223 1.97646 A26 1.90251 0.00021 0.00114 -0.00135 0.00042 1.90294 A27 1.96117 0.00020 0.00146 0.00061 0.00213 1.96329 A28 1.79413 -0.00027 -0.00022 0.00025 -0.00013 1.79400 A29 1.90868 -0.00029 -0.00361 -0.00078 -0.00438 1.90430 A30 1.91550 -0.00009 -0.00163 0.00126 -0.00050 1.91499 A31 1.77467 -0.00001 0.00274 -0.00131 0.00414 1.77882 A32 1.80338 0.00010 -0.00086 0.00165 0.00038 1.80376 A33 1.91277 0.00013 0.00001 -0.00241 -0.00287 1.90990 A34 2.09386 -0.00052 -0.00612 -0.00401 -0.00885 2.08500 D1 -0.00407 0.00002 -0.00020 -0.00018 -0.00033 -0.00440 D2 -3.13677 0.00004 -0.00071 0.00063 -0.00008 -3.13684 D3 3.13736 -0.00002 -0.00134 -0.00043 -0.00173 3.13563 D4 0.00467 0.00000 -0.00185 0.00038 -0.00148 0.00319 D5 -0.01291 0.00001 0.00337 -0.00090 0.00251 -0.01041 D6 3.13320 0.00003 0.00420 -0.00064 0.00354 3.13674 D7 3.12884 0.00005 0.00451 -0.00065 0.00391 3.13274 D8 -0.00823 0.00007 0.00534 -0.00039 0.00494 -0.00329 D9 0.01820 0.00000 -0.00322 0.00127 -0.00207 0.01613 D10 -3.09628 0.00009 -0.00191 0.00174 -0.00014 -3.09641 D11 -3.13230 -0.00002 -0.00272 0.00046 -0.00233 -3.13463 D12 0.03640 0.00007 -0.00141 0.00094 -0.00040 0.03601 D13 -0.01555 -0.00003 0.00354 -0.00129 0.00235 -0.01320 D14 3.08664 0.00000 0.00565 -0.00037 0.00548 3.09212 D15 3.09885 -0.00012 0.00202 -0.00176 0.00024 3.09908 D16 -0.08215 -0.00009 0.00413 -0.00084 0.00337 -0.07878 D17 1.70945 0.00012 -0.03549 -0.00247 -0.03814 1.67131 D18 -2.44085 -0.00018 -0.04228 -0.00111 -0.04285 -2.48371 D19 -0.31089 -0.00014 -0.04195 -0.00227 -0.04384 -0.35473 D20 -1.40467 0.00020 -0.03408 -0.00200 -0.03612 -1.44078 D21 0.72821 -0.00009 -0.04088 -0.00064 -0.04083 0.68739 D22 2.85818 -0.00006 -0.04055 -0.00180 -0.04181 2.81637 D23 -0.00124 0.00006 -0.00042 0.00023 -0.00021 -0.00145 D24 3.13807 0.00003 -0.00187 0.00215 0.00030 3.13837 D25 -3.10267 0.00000 -0.00275 -0.00068 -0.00363 -3.10630 D26 0.03664 -0.00002 -0.00421 0.00124 -0.00312 0.03352 D27 -2.82655 -0.00011 0.01121 -0.00343 0.00769 -2.81887 D28 -0.84235 -0.00020 0.01327 -0.00395 0.00904 -0.83331 D29 1.28494 -0.00003 0.01296 -0.00288 0.01011 1.29504 D30 0.27533 -0.00007 0.01339 -0.00251 0.01092 0.28625 D31 2.25953 -0.00017 0.01545 -0.00303 0.01228 2.27181 D32 -1.89637 0.00000 0.01515 -0.00196 0.01334 -1.88302 D33 0.01554 -0.00005 -0.00305 0.00087 -0.00222 0.01331 D34 -3.13058 -0.00007 -0.00388 0.00061 -0.00326 -3.13384 D35 -3.12377 -0.00002 -0.00160 -0.00105 -0.00274 -3.12651 D36 0.01329 -0.00004 -0.00243 -0.00131 -0.00377 0.00952 D37 -0.45279 0.00025 0.05223 0.00571 0.05804 -0.39475 D38 -2.43606 0.00007 0.05153 0.00822 0.05956 -2.37651 D39 1.69408 -0.00015 0.04447 0.00717 0.05204 1.74611 D40 -0.28920 -0.00033 0.04378 0.00968 0.05356 -0.23564 D41 -2.63286 0.00028 0.05479 0.00630 0.06114 -2.57172 D42 1.66705 0.00010 0.05410 0.00881 0.06266 1.72971 D43 1.08236 0.00010 0.00883 0.00987 0.01922 1.10159 D44 -3.10178 0.00027 0.01229 0.00939 0.02192 -3.07986 D45 -1.07235 -0.00024 0.00732 0.00917 0.01662 -1.05572 D46 -0.42780 -0.00017 -0.03883 -0.00986 -0.04900 -0.47679 D47 1.47235 -0.00002 -0.03854 -0.00943 -0.04770 1.42465 Item Value Threshold Converged? Maximum Force 0.002135 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.158773 0.001800 NO RMS Displacement 0.025665 0.001200 NO Predicted change in Energy=-1.674678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.790880 -1.107402 0.236919 2 6 0 -3.395995 -1.127205 0.271134 3 6 0 -2.663437 0.053026 0.055629 4 6 0 -3.353566 1.258844 -0.175622 5 6 0 -4.754141 1.271114 -0.204989 6 6 0 -5.472245 0.090392 -0.007347 7 1 0 -0.816920 -0.072872 -1.011789 8 1 0 -5.350880 -2.027474 0.399420 9 1 0 -2.873987 -2.063951 0.457355 10 6 0 -1.180141 0.010707 0.036976 11 6 0 -2.574024 2.532448 -0.342345 12 1 0 -5.285885 2.205667 -0.381067 13 1 0 -6.560180 0.102257 -0.038000 14 1 0 -3.187907 3.443789 -0.194102 15 16 0 -0.387489 1.477172 0.816561 16 8 0 -1.605498 2.628176 0.708524 17 8 0 0.688174 1.816865 -0.117854 18 1 0 -2.066822 2.592965 -1.324456 19 1 0 -0.780007 -0.886713 0.544908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395446 0.000000 3 C 2.430118 1.405713 0.000000 4 C 2.799139 2.427885 1.408458 0.000000 5 C 2.419498 2.796997 2.433661 1.400936 0.000000 6 C 1.399512 2.422996 2.809763 2.425365 1.396009 7 H 4.292072 3.067431 2.136552 2.984496 4.237798 8 H 1.089284 2.156042 3.415995 3.888421 3.406184 9 H 2.153615 1.088422 2.165019 3.416376 3.885401 10 C 3.785180 2.501936 1.484017 2.515318 3.797453 11 C 4.300988 3.800665 2.512749 1.502514 2.522447 12 H 3.406370 3.886526 3.420789 2.161605 1.089561 13 H 2.160851 3.408697 3.898179 3.411599 2.157751 14 H 4.844444 4.599319 3.440161 2.191294 2.678380 15 S 5.138664 4.016389 2.790546 3.135237 4.489285 16 O 4.931898 4.183310 2.859529 2.390090 3.548250 17 O 6.220710 5.049683 3.791374 4.080489 5.470304 18 H 4.852947 4.260548 2.951588 2.180690 3.197214 19 H 4.028730 2.641246 2.160975 3.427213 4.583919 6 7 8 9 10 6 C 0.000000 7 H 4.765250 0.000000 8 H 2.159987 5.135053 0.000000 9 H 3.407064 3.217811 2.477839 0.000000 10 C 4.293073 1.113024 4.656245 2.711096 0.000000 11 C 3.804674 3.212983 5.390178 4.675081 2.906195 12 H 2.156104 5.055807 4.304981 4.974921 4.674371 13 H 1.088432 5.827862 2.487870 4.304167 5.381341 14 H 4.061816 4.319386 5.913158 5.555011 3.983789 15 S 5.334485 2.435141 6.090304 4.341804 1.840264 16 O 4.680230 3.298028 5.983185 4.867054 2.735517 17 O 6.398725 2.575953 7.177512 5.299113 2.603225 18 H 4.426573 2.960861 5.924967 5.051063 3.050861 19 H 4.824606 1.756988 4.713320 2.403811 1.106104 11 12 13 14 15 11 C 0.000000 12 H 2.731753 0.000000 13 H 4.678450 2.483114 0.000000 14 H 1.108770 2.443238 4.749993 0.000000 15 S 2.690280 5.095027 6.381441 3.568104 0.000000 16 O 1.432317 3.861473 5.611278 1.995990 1.679294 17 O 3.347296 5.992480 7.448818 4.204367 1.464778 18 H 1.107004 3.376736 5.296118 1.805114 2.940937 19 H 3.961865 5.542849 5.893068 5.009728 2.411601 16 17 18 19 16 O 0.000000 17 O 2.569447 0.000000 18 H 2.084962 3.106158 0.000000 19 H 3.614230 3.147085 4.154344 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000926 -0.928953 0.155821 2 6 0 -1.727772 -1.488512 0.040742 3 6 0 -0.605490 -0.665500 -0.157158 4 6 0 -0.778343 0.730974 -0.218276 5 6 0 -2.059358 1.285274 -0.098384 6 6 0 -3.169770 0.458279 0.080243 7 1 0 0.966750 -1.370662 -1.420353 8 1 0 -3.866030 -1.574191 0.303475 9 1 0 -1.606001 -2.568676 0.096229 10 6 0 0.736328 -1.273718 -0.335766 11 6 0 0.427038 1.615821 -0.365417 12 1 0 -2.190246 2.366026 -0.142962 13 1 0 -4.164435 0.891877 0.165783 14 1 0 0.233234 2.669999 -0.081657 15 16 0 2.092529 -0.325197 0.468968 16 8 0 1.422350 1.210458 0.581456 17 8 0 3.150417 -0.322129 -0.544164 18 1 0 0.850651 1.587742 -1.387778 19 1 0 0.783226 -2.307582 0.054607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4245219 0.6882795 0.5668372 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 341.0703196340 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000359 -0.000448 0.001120 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789604636355E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9977 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 -0.000008254 -0.000018161 -0.000021487 2 6 0.000015528 -0.000045567 -0.000013592 3 6 -0.000083838 0.000004651 0.000204449 4 6 0.000324908 -0.000017408 -0.000050053 5 6 -0.000057700 -0.000020710 -0.000043260 6 6 0.000016617 0.000020797 0.000008838 7 1 -0.000081185 0.000073324 -0.000064146 8 1 0.000010846 0.000010581 0.000000428 9 1 -0.000022050 -0.000004674 0.000030335 10 6 -0.000226619 -0.000012251 -0.000334579 11 6 -0.000026825 -0.000307664 0.000042868 12 1 0.000000907 -0.000018468 0.000002335 13 1 0.000007421 0.000008368 0.000012406 14 1 0.000042052 0.000084168 -0.000113177 15 16 -0.000170662 0.000354732 0.000316743 16 8 0.000036112 -0.000147369 0.000209676 17 8 0.000174824 -0.000097380 -0.000191519 18 1 0.000000656 0.000098872 -0.000047410 19 1 0.000047262 0.000034158 0.000051145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354732 RMS 0.000124586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227973 RMS 0.000072156 Search for a local minimum. Step number 28 out of a maximum of 111 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 23 24 25 26 27 28 DE= -2.87D-05 DEPred=-1.67D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 2.0228D+00 5.8006D-01 Trust test= 1.71D+00 RLast= 1.93D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00111 0.00591 0.00985 0.01830 0.01961 Eigenvalues --- 0.02016 0.02090 0.02129 0.02147 0.02193 Eigenvalues --- 0.02294 0.03826 0.05369 0.06671 0.07461 Eigenvalues --- 0.07802 0.10712 0.11363 0.11883 0.12004 Eigenvalues --- 0.14048 0.15883 0.16000 0.16017 0.16031 Eigenvalues --- 0.18993 0.21741 0.21997 0.22684 0.23520 Eigenvalues --- 0.24542 0.27191 0.32343 0.33418 0.33660 Eigenvalues --- 0.33684 0.33724 0.33771 0.34265 0.38167 Eigenvalues --- 0.38969 0.40239 0.40530 0.41588 0.43936 Eigenvalues --- 0.44963 0.48493 0.48731 0.59707 0.60810 Eigenvalues --- 0.76592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.80503676D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11758 0.22298 -0.30928 -0.03666 0.00537 Iteration 1 RMS(Cart)= 0.01272205 RMS(Int)= 0.00009638 Iteration 2 RMS(Cart)= 0.00012186 RMS(Int)= 0.00001942 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63701 -0.00002 0.00029 -0.00006 0.00024 2.63725 R2 2.64469 0.00000 0.00009 -0.00004 0.00006 2.64475 R3 2.05845 -0.00001 -0.00004 -0.00001 -0.00005 2.05839 R4 2.65641 0.00004 -0.00058 0.00008 -0.00050 2.65591 R5 2.05682 0.00000 -0.00008 -0.00001 -0.00009 2.05673 R6 2.66160 -0.00021 -0.00033 0.00038 0.00001 2.66161 R7 2.80439 -0.00017 -0.00045 -0.00018 -0.00065 2.80373 R8 2.64739 0.00005 -0.00031 0.00005 -0.00026 2.64713 R9 2.83934 -0.00009 -0.00014 -0.00009 -0.00024 2.83910 R10 2.63807 -0.00002 0.00028 -0.00006 0.00022 2.63829 R11 2.05897 -0.00002 -0.00011 -0.00002 -0.00013 2.05884 R12 2.05684 -0.00001 -0.00001 -0.00001 -0.00002 2.05682 R13 2.10331 0.00003 -0.00001 -0.00001 -0.00002 2.10329 R14 3.47759 0.00016 0.00050 0.00091 0.00140 3.47900 R15 2.09023 0.00001 -0.00047 -0.00008 -0.00055 2.08969 R16 2.09527 0.00003 -0.00035 0.00018 -0.00017 2.09510 R17 2.70669 0.00008 0.00092 -0.00001 0.00093 2.70762 R18 2.09194 0.00005 0.00017 -0.00022 -0.00005 2.09188 R19 3.17341 -0.00020 -0.00031 0.00010 -0.00018 3.17323 R20 2.76803 0.00023 0.00063 -0.00014 0.00048 2.76851 A1 2.09797 -0.00002 0.00017 0.00004 0.00021 2.09818 A2 2.09237 0.00001 -0.00014 -0.00002 -0.00016 2.09221 A3 2.09285 0.00002 -0.00003 -0.00002 -0.00006 2.09279 A4 2.10046 -0.00004 -0.00089 -0.00006 -0.00096 2.09950 A5 2.08957 0.00000 0.00031 0.00001 0.00033 2.08990 A6 2.09312 0.00005 0.00058 0.00005 0.00064 2.09375 A7 2.08131 0.00010 0.00095 0.00003 0.00099 2.08230 A8 2.09308 0.00009 0.00338 0.00024 0.00368 2.09676 A9 2.10843 -0.00019 -0.00436 -0.00028 -0.00472 2.10371 A10 2.09532 -0.00005 0.00004 -0.00013 -0.00008 2.09524 A11 2.08254 0.00008 -0.00282 0.00038 -0.00251 2.08003 A12 2.10475 -0.00003 0.00272 -0.00028 0.00250 2.10725 A13 2.09889 0.00001 -0.00059 0.00001 -0.00059 2.09830 A14 2.09302 0.00000 0.00039 0.00001 0.00040 2.09342 A15 2.09127 -0.00001 0.00020 -0.00002 0.00019 2.09146 A16 2.09226 0.00001 0.00033 0.00010 0.00042 2.09268 A17 2.09541 0.00000 -0.00007 -0.00005 -0.00012 2.09529 A18 2.09550 -0.00001 -0.00026 -0.00004 -0.00030 2.09520 A19 1.91789 -0.00007 -0.00002 -0.00006 -0.00007 1.91781 A20 1.98501 0.00013 -0.00435 -0.00004 -0.00448 1.98053 A21 1.95945 -0.00002 0.00223 0.00039 0.00264 1.96208 A22 1.89489 0.00001 0.00071 -0.00023 0.00047 1.89535 A23 1.82732 0.00007 0.00069 0.00025 0.00093 1.82825 A24 1.87149 -0.00013 0.00118 -0.00030 0.00092 1.87242 A25 1.97646 0.00003 0.00159 -0.00024 0.00135 1.97781 A26 1.90294 0.00007 -0.00244 0.00008 -0.00238 1.90056 A27 1.96329 0.00005 0.00091 0.00040 0.00131 1.96460 A28 1.79400 -0.00005 0.00074 -0.00019 0.00058 1.79458 A29 1.90430 -0.00010 -0.00103 -0.00032 -0.00136 1.90295 A30 1.91499 -0.00001 0.00017 0.00024 0.00041 1.91540 A31 1.77882 -0.00007 -0.00231 -0.00014 -0.00247 1.77634 A32 1.80376 -0.00016 -0.00135 -0.00058 -0.00193 1.80184 A33 1.90990 0.00008 0.00187 0.00020 0.00207 1.91197 A34 2.08500 -0.00012 -0.00056 -0.00020 -0.00077 2.08423 D1 -0.00440 0.00001 -0.00015 0.00024 0.00009 -0.00432 D2 -3.13684 0.00001 -0.00005 -0.00043 -0.00048 -3.13732 D3 3.13563 0.00001 -0.00035 0.00056 0.00021 3.13584 D4 0.00319 0.00000 -0.00025 -0.00012 -0.00036 0.00283 D5 -0.01041 0.00000 0.00014 -0.00032 -0.00019 -0.01060 D6 3.13674 0.00000 0.00055 -0.00031 0.00024 3.13698 D7 3.13274 0.00000 0.00033 -0.00064 -0.00031 3.13243 D8 -0.00329 0.00000 0.00074 -0.00063 0.00012 -0.00317 D9 0.01613 0.00000 0.00003 0.00043 0.00046 0.01659 D10 -3.09641 0.00006 0.00160 0.00085 0.00247 -3.09394 D11 -3.13463 0.00000 -0.00007 0.00110 0.00103 -3.13361 D12 0.03601 0.00006 0.00150 0.00153 0.00303 0.03904 D13 -0.01320 -0.00001 0.00011 -0.00101 -0.00091 -0.01411 D14 3.09212 -0.00001 -0.00182 -0.00184 -0.00366 3.08846 D15 3.09908 -0.00007 -0.00137 -0.00143 -0.00278 3.09630 D16 -0.07878 -0.00006 -0.00329 -0.00226 -0.00554 -0.08432 D17 1.67131 -0.00001 0.02278 0.00073 0.02350 1.69481 D18 -2.48371 0.00005 0.02059 0.00035 0.02093 -2.46278 D19 -0.35473 -0.00003 0.02059 0.00023 0.02080 -0.33393 D20 -1.44078 0.00005 0.02430 0.00115 0.02543 -1.41535 D21 0.68739 0.00010 0.02211 0.00078 0.02286 0.71025 D22 2.81637 0.00002 0.02211 0.00065 0.02274 2.83911 D23 -0.00145 0.00002 -0.00014 0.00094 0.00080 -0.00065 D24 3.13837 0.00000 -0.00031 0.00039 0.00008 3.13845 D25 -3.10630 0.00002 0.00193 0.00176 0.00371 -3.10259 D26 0.03352 0.00000 0.00176 0.00121 0.00298 0.03651 D27 -2.81887 -0.00006 -0.01006 0.00186 -0.00818 -2.82704 D28 -0.83331 -0.00005 -0.00975 0.00155 -0.00819 -0.84149 D29 1.29504 0.00001 -0.01065 0.00217 -0.00848 1.28657 D30 0.28625 -0.00005 -0.01205 0.00104 -0.01101 0.27525 D31 2.27181 -0.00005 -0.01175 0.00072 -0.01101 2.26080 D32 -1.88302 0.00002 -0.01264 0.00135 -0.01131 -1.89433 D33 0.01331 -0.00002 0.00001 -0.00027 -0.00026 0.01306 D34 -3.13384 -0.00002 -0.00041 -0.00028 -0.00068 -3.13452 D35 -3.12651 0.00000 0.00018 0.00028 0.00046 -3.12605 D36 0.00952 0.00000 -0.00024 0.00027 0.00004 0.00956 D37 -0.39475 -0.00006 -0.02528 0.00097 -0.02431 -0.41906 D38 -2.37651 -0.00007 -0.02604 0.00100 -0.02504 -2.40155 D39 1.74611 -0.00005 -0.02779 0.00070 -0.02710 1.71902 D40 -0.23564 -0.00006 -0.02854 0.00072 -0.02783 -0.26347 D41 -2.57172 -0.00003 -0.02607 0.00072 -0.02535 -2.59706 D42 1.72971 -0.00004 -0.02682 0.00074 -0.02608 1.70363 D43 1.10159 0.00006 0.00142 0.00059 0.00200 1.10359 D44 -3.07986 0.00011 0.00252 0.00024 0.00276 -3.07709 D45 -1.05572 -0.00004 0.00180 -0.00012 0.00168 -1.05404 D46 -0.47679 -0.00002 0.01500 -0.00164 0.01336 -0.46343 D47 1.42465 -0.00020 0.01312 -0.00228 0.01082 1.43547 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.064640 0.001800 NO RMS Displacement 0.012746 0.001200 NO Predicted change in Energy=-7.510302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.791308 -1.107006 0.243872 2 6 0 -3.396225 -1.127651 0.274564 3 6 0 -2.664714 0.051770 0.052883 4 6 0 -3.354589 1.257368 -0.180310 5 6 0 -4.755080 1.270338 -0.206621 6 6 0 -5.472763 0.090248 -0.002956 7 1 0 -0.823462 -0.045484 -1.025839 8 1 0 -5.351352 -2.026137 0.411275 9 1 0 -2.874095 -2.063782 0.463240 10 6 0 -1.181749 0.014595 0.026217 11 6 0 -2.571639 2.528557 -0.348337 12 1 0 -5.287043 2.204395 -0.384236 13 1 0 -6.560766 0.102435 -0.030557 14 1 0 -3.183746 3.442553 -0.210112 15 16 0 -0.396979 1.472420 0.831317 16 8 0 -1.611613 2.625616 0.710850 17 8 0 0.695207 1.813437 -0.083648 18 1 0 -2.056218 2.583813 -1.326440 19 1 0 -0.773698 -0.889679 0.514695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395574 0.000000 3 C 2.429330 1.405448 0.000000 4 C 2.798992 2.428365 1.408465 0.000000 5 C 2.419921 2.797923 2.433491 1.400798 0.000000 6 C 1.399543 2.423284 2.808868 2.424930 1.396123 7 H 4.299162 3.079162 2.136189 2.969671 4.226123 8 H 1.089255 2.156036 3.415285 3.888245 3.406477 9 H 2.153892 1.088375 2.165132 3.416880 3.886280 10 C 3.786064 2.504058 1.483671 2.511648 3.794707 11 C 4.300577 3.799448 2.510799 1.502386 2.524008 12 H 3.406706 3.887382 3.420742 2.161672 1.089493 13 H 2.160796 3.408890 3.897275 3.411139 2.157660 14 H 4.846529 4.600741 3.440344 2.192056 2.680974 15 S 5.129197 4.008218 2.786903 3.133224 4.484551 16 O 4.925545 4.178779 2.857730 2.388353 3.543998 17 O 6.223994 5.051547 3.796206 4.088937 5.478660 18 H 4.854765 4.258380 2.946870 2.181476 3.203603 19 H 4.032588 2.644227 2.162299 3.428387 4.586651 6 7 8 9 10 6 C 0.000000 7 H 4.762427 0.000000 8 H 2.159957 5.146850 0.000000 9 H 3.407383 3.239749 2.478089 0.000000 10 C 4.291780 1.113013 4.658160 2.715635 0.000000 11 C 3.805412 3.184465 5.389718 4.673298 2.896911 12 H 2.156266 5.039560 4.305157 4.975728 4.670882 13 H 1.088421 5.824871 2.487713 4.304402 5.380034 14 H 4.064537 4.289843 5.915337 5.555989 3.976776 15 S 5.326349 2.436174 6.079651 4.333164 1.841006 16 O 4.673980 3.282079 5.976136 4.862677 2.733302 17 O 6.404666 2.578695 7.179705 5.298286 2.602089 18 H 4.431959 2.919461 5.926990 5.046981 3.032369 19 H 4.827984 1.757380 4.717748 2.406830 1.105815 11 12 13 14 15 11 C 0.000000 12 H 2.734921 0.000000 13 H 4.679764 2.483082 0.000000 14 H 1.108680 2.446878 4.753198 0.000000 15 S 2.690010 5.091766 6.372751 3.568203 0.000000 16 O 1.432811 3.858164 5.604484 1.996787 1.679199 17 O 3.354659 6.002543 7.455166 4.209073 1.465034 18 H 1.106977 3.386730 5.303537 1.804146 2.940100 19 H 3.957493 5.545417 5.896757 5.010180 2.412815 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 2.085659 3.115823 0.000000 19 H 3.619098 3.134092 4.135188 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997375 -0.931778 0.163004 2 6 0 -1.724249 -1.490050 0.040088 3 6 0 -0.605087 -0.664931 -0.164707 4 6 0 -0.779672 0.731401 -0.224279 5 6 0 -2.060473 1.284211 -0.097049 6 6 0 -3.168459 0.455261 0.088339 7 1 0 0.970619 -1.335904 -1.441520 8 1 0 -3.860720 -1.578028 0.316207 9 1 0 -1.600585 -2.569964 0.095353 10 6 0 0.738168 -1.265437 -0.355334 11 6 0 0.426428 1.614590 -0.374161 12 1 0 -2.193206 2.364716 -0.140451 13 1 0 -4.163141 0.887489 0.180255 14 1 0 0.234070 2.670824 -0.097506 15 16 0 2.086316 -0.324994 0.473741 16 8 0 1.417746 1.211789 0.578722 17 8 0 3.158807 -0.325849 -0.524300 18 1 0 0.853392 1.580830 -1.394925 19 1 0 0.790401 -2.307169 0.011941 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255579 0.6886892 0.5674068 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 341.1091021901 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000311 0.000272 -0.000334 Ang= -0.06 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) = -0.789675227298E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9977 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 -0.000004866 0.000019118 -0.000003931 2 6 -0.000003914 0.000011835 0.000009774 3 6 0.000035508 -0.000137696 0.000014760 4 6 0.000025502 0.000101235 -0.000040104 5 6 -0.000012277 -0.000017217 0.000022022 6 6 0.000022304 -0.000001256 -0.000000187 7 1 0.000020371 -0.000015329 0.000025458 8 1 -0.000004180 -0.000001572 0.000000653 9 1 -0.000000959 0.000007960 -0.000001072 10 6 -0.000146723 -0.000060949 -0.000132142 11 6 -0.000040202 -0.000088318 0.000087506 12 1 0.000002976 -0.000001317 -0.000009771 13 1 -0.000007277 -0.000004640 -0.000005886 14 1 -0.000006249 0.000032448 -0.000031544 15 16 0.000141476 0.000112951 0.000033427 16 8 0.000007628 0.000027930 -0.000012657 17 8 -0.000036624 -0.000004093 0.000035997 18 1 -0.000004468 0.000037792 -0.000015094 19 1 0.000011974 -0.000018881 0.000022793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146723 RMS 0.000049335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164141 RMS 0.000022725 Search for a local minimum. Step number 29 out of a maximum of 111 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 27 28 29 DE= -7.06D-06 DEPred=-7.51D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 9.08D-02 DXNew= 2.0228D+00 2.7249D-01 Trust test= 9.40D-01 RLast= 9.08D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.00621 0.00964 0.01845 0.01964 Eigenvalues --- 0.02019 0.02111 0.02133 0.02148 0.02193 Eigenvalues --- 0.02300 0.03874 0.05420 0.06682 0.07448 Eigenvalues --- 0.07823 0.10640 0.11375 0.11838 0.11925 Eigenvalues --- 0.14062 0.15888 0.16000 0.16017 0.16031 Eigenvalues --- 0.18983 0.21652 0.21996 0.22651 0.23495 Eigenvalues --- 0.24559 0.27206 0.32549 0.33444 0.33660 Eigenvalues --- 0.33684 0.33730 0.33769 0.34240 0.38137 Eigenvalues --- 0.39048 0.40202 0.40594 0.41555 0.43970 Eigenvalues --- 0.44842 0.48490 0.48785 0.59620 0.61080 Eigenvalues --- 0.77135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-8.60090064D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27499 -0.30290 -0.11389 0.11794 0.02386 Iteration 1 RMS(Cart)= 0.00257352 RMS(Int)= 0.00001098 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00001035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00000 -0.00006 0.00001 -0.00005 2.63720 R2 2.64475 -0.00002 0.00000 -0.00005 -0.00005 2.64471 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R4 2.65591 -0.00002 0.00012 -0.00008 0.00004 2.65595 R5 2.05673 -0.00001 -0.00001 -0.00001 -0.00002 2.05671 R6 2.66161 0.00007 0.00008 -0.00003 0.00007 2.66168 R7 2.80373 -0.00003 0.00005 -0.00006 0.00001 2.80374 R8 2.64713 0.00000 0.00012 -0.00003 0.00010 2.64722 R9 2.83910 -0.00002 -0.00011 0.00000 -0.00010 2.83900 R10 2.63829 -0.00001 -0.00008 0.00000 -0.00008 2.63821 R11 2.05884 0.00000 0.00000 0.00000 0.00000 2.05885 R12 2.05682 0.00001 0.00001 0.00001 0.00002 2.05684 R13 2.10329 -0.00002 -0.00006 0.00003 -0.00004 2.10325 R14 3.47900 0.00016 0.00007 0.00018 0.00024 3.47924 R15 2.08969 0.00003 0.00008 0.00010 0.00018 2.08987 R16 2.09510 0.00003 0.00004 0.00009 0.00013 2.09523 R17 2.70762 0.00001 -0.00014 0.00005 -0.00011 2.70751 R18 2.09188 0.00001 0.00011 -0.00001 0.00010 2.09199 R19 3.17323 0.00002 -0.00007 0.00001 -0.00007 3.17316 R20 2.76851 -0.00005 -0.00006 -0.00002 -0.00007 2.76844 A1 2.09818 0.00001 -0.00002 -0.00002 -0.00004 2.09814 A2 2.09221 0.00000 0.00003 0.00002 0.00005 2.09226 A3 2.09279 -0.00001 -0.00001 0.00000 -0.00001 2.09278 A4 2.09950 0.00000 0.00008 0.00004 0.00012 2.09962 A5 2.08990 0.00000 -0.00003 0.00000 -0.00003 2.08987 A6 2.09375 0.00000 -0.00005 -0.00004 -0.00009 2.09366 A7 2.08230 0.00000 -0.00006 0.00000 -0.00006 2.08223 A8 2.09676 0.00004 -0.00049 0.00011 -0.00041 2.09634 A9 2.10371 -0.00004 0.00055 -0.00012 0.00047 2.10418 A10 2.09524 -0.00002 -0.00009 -0.00004 -0.00013 2.09511 A11 2.08003 0.00004 0.00057 0.00008 0.00068 2.08071 A12 2.10725 -0.00001 -0.00048 -0.00004 -0.00055 2.10670 A13 2.09830 0.00001 0.00010 0.00004 0.00015 2.09844 A14 2.09342 -0.00001 -0.00008 -0.00002 -0.00010 2.09332 A15 2.09146 0.00000 -0.00002 -0.00003 -0.00005 2.09142 A16 2.09268 0.00001 -0.00001 -0.00003 -0.00004 2.09264 A17 2.09529 -0.00001 -0.00002 0.00000 -0.00002 2.09528 A18 2.09520 0.00000 0.00003 0.00002 0.00006 2.09525 A19 1.91781 0.00002 -0.00021 0.00021 -0.00001 1.91781 A20 1.98053 0.00001 0.00087 0.00005 0.00097 1.98151 A21 1.96208 0.00000 -0.00032 -0.00004 -0.00038 1.96171 A22 1.89535 -0.00001 -0.00008 -0.00010 -0.00017 1.89518 A23 1.82825 -0.00001 0.00017 -0.00012 0.00006 1.82830 A24 1.87242 -0.00001 -0.00050 -0.00002 -0.00055 1.87187 A25 1.97781 0.00001 -0.00010 0.00006 -0.00004 1.97777 A26 1.90056 0.00002 0.00033 0.00017 0.00051 1.90107 A27 1.96460 0.00001 -0.00001 0.00008 0.00008 1.96467 A28 1.79458 0.00000 -0.00002 0.00004 0.00001 1.79458 A29 1.90295 -0.00003 -0.00023 -0.00025 -0.00047 1.90247 A30 1.91540 -0.00001 0.00003 -0.00011 -0.00008 1.91532 A31 1.77634 -0.00002 0.00022 0.00000 0.00024 1.77659 A32 1.80184 0.00002 0.00002 0.00010 0.00012 1.80196 A33 1.91197 0.00000 -0.00003 0.00007 0.00004 1.91201 A34 2.08423 0.00001 -0.00006 -0.00004 -0.00010 2.08413 D1 -0.00432 0.00000 0.00009 -0.00015 -0.00006 -0.00438 D2 -3.13732 0.00000 -0.00015 0.00037 0.00022 -3.13710 D3 3.13584 -0.00001 0.00020 -0.00040 -0.00020 3.13563 D4 0.00283 0.00000 -0.00004 0.00012 0.00008 0.00292 D5 -0.01060 -0.00001 -0.00011 -0.00019 -0.00029 -0.01089 D6 3.13698 0.00000 -0.00015 -0.00019 -0.00034 3.13664 D7 3.13243 0.00000 -0.00022 0.00006 -0.00015 3.13228 D8 -0.00317 0.00000 -0.00026 0.00006 -0.00020 -0.00337 D9 0.01659 0.00001 0.00012 0.00033 0.00045 0.01704 D10 -3.09394 0.00001 0.00015 0.00044 0.00059 -3.09336 D11 -3.13361 0.00000 0.00035 -0.00019 0.00016 -3.13344 D12 0.03904 0.00000 0.00039 -0.00008 0.00030 0.03934 D13 -0.01411 -0.00001 -0.00030 -0.00018 -0.00048 -0.01459 D14 3.08846 -0.00001 -0.00025 -0.00014 -0.00038 3.08808 D15 3.09630 -0.00001 -0.00034 -0.00028 -0.00063 3.09567 D16 -0.08432 -0.00001 -0.00028 -0.00025 -0.00054 -0.08485 D17 1.69481 -0.00001 -0.00403 0.00000 -0.00403 1.69078 D18 -2.46278 -0.00001 -0.00365 0.00007 -0.00358 -2.46636 D19 -0.33393 -0.00001 -0.00391 0.00004 -0.00386 -0.33779 D20 -1.41535 -0.00001 -0.00399 0.00011 -0.00387 -1.41922 D21 0.71025 -0.00001 -0.00362 0.00018 -0.00343 0.70682 D22 2.83911 -0.00001 -0.00388 0.00015 -0.00371 2.83540 D23 -0.00065 0.00000 0.00029 -0.00016 0.00013 -0.00052 D24 3.13845 0.00001 0.00023 0.00030 0.00053 3.13899 D25 -3.10259 0.00001 0.00021 -0.00020 0.00000 -3.10259 D26 0.03651 0.00001 0.00015 0.00026 0.00040 0.03691 D27 -2.82704 -0.00001 0.00205 0.00001 0.00206 -2.82498 D28 -0.84149 0.00001 0.00217 0.00020 0.00237 -0.83913 D29 1.28657 0.00001 0.00244 0.00024 0.00267 1.28924 D30 0.27525 -0.00002 0.00212 0.00005 0.00217 0.27742 D31 2.26080 0.00000 0.00224 0.00024 0.00247 2.26327 D32 -1.89433 0.00001 0.00250 0.00028 0.00278 -1.89155 D33 0.01306 0.00001 -0.00008 0.00034 0.00026 0.01332 D34 -3.13452 0.00000 -0.00004 0.00035 0.00031 -3.13421 D35 -3.12605 0.00000 -0.00002 -0.00012 -0.00014 -3.12619 D36 0.00956 0.00000 0.00002 -0.00012 -0.00010 0.00947 D37 -0.41906 0.00000 0.00509 -0.00014 0.00495 -0.41411 D38 -2.40155 0.00000 0.00503 -0.00025 0.00478 -2.39676 D39 1.71902 0.00002 0.00538 0.00009 0.00547 1.72449 D40 -0.26347 0.00002 0.00532 -0.00002 0.00530 -0.25817 D41 -2.59706 0.00000 0.00528 -0.00010 0.00518 -2.59188 D42 1.70363 0.00000 0.00523 -0.00021 0.00501 1.70865 D43 1.10359 -0.00001 0.00052 -0.00023 0.00030 1.10388 D44 -3.07709 0.00001 0.00054 -0.00006 0.00049 -3.07660 D45 -1.05404 -0.00003 0.00029 -0.00037 -0.00008 -1.05413 D46 -0.46343 0.00000 -0.00380 0.00019 -0.00361 -0.46704 D47 1.43547 0.00001 -0.00369 0.00033 -0.00336 1.43211 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.014640 0.001800 NO RMS Displacement 0.002573 0.001200 NO Predicted change in Energy=-1.578510D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.791327 -1.107061 0.242930 2 6 0 -3.396298 -1.127611 0.274806 3 6 0 -2.664521 0.051797 0.053797 4 6 0 -3.354228 1.257529 -0.179419 5 6 0 -4.754749 1.270305 -0.206946 6 6 0 -5.472590 0.090176 -0.004367 7 1 0 -0.822952 -0.050321 -1.023899 8 1 0 -5.351495 -2.026248 0.409638 9 1 0 -2.874295 -2.063771 0.463635 10 6 0 -1.181561 0.013816 0.027787 11 6 0 -2.572049 2.529271 -0.346365 12 1 0 -5.286592 2.204336 -0.385062 13 1 0 -6.560573 0.102259 -0.033214 14 1 0 -3.184496 3.442817 -0.206122 15 16 0 -0.394696 1.473305 0.828108 16 8 0 -1.610490 2.625617 0.711418 17 8 0 0.693673 1.814149 -0.091395 18 1 0 -2.058123 2.586569 -1.325199 19 1 0 -0.774470 -0.889128 0.519726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395545 0.000000 3 C 2.429409 1.405471 0.000000 4 C 2.799093 2.428371 1.408501 0.000000 5 C 2.419833 2.797762 2.433475 1.400850 0.000000 6 C 1.399518 2.423207 2.808933 2.425039 1.396080 7 H 4.297622 3.077222 2.136172 2.971695 4.227350 8 H 1.089259 2.156044 3.415367 3.888350 3.406397 9 H 2.153838 1.088365 2.165087 3.416854 3.886109 10 C 3.785903 2.503784 1.483674 2.512018 3.794935 11 C 4.300625 3.799741 2.511286 1.502332 2.523611 12 H 3.406613 3.887224 3.420712 2.161657 1.089494 13 H 2.160774 3.408826 3.897351 3.411258 2.157664 14 H 4.846127 4.600540 3.440486 2.192032 2.680579 15 S 5.131382 4.010052 2.787892 3.133767 4.485822 16 O 4.926468 4.179289 2.857970 2.388697 3.544944 17 O 6.223381 5.051328 3.795317 4.086939 5.476716 18 H 4.855135 4.259796 2.948629 2.181524 3.202317 19 H 4.032277 2.644020 2.162111 3.428132 4.586264 6 7 8 9 10 6 C 0.000000 7 H 4.762175 0.000000 8 H 2.159934 5.144611 0.000000 9 H 3.407294 3.236471 2.478073 0.000000 10 C 4.291828 1.112994 4.657899 2.715084 0.000000 11 C 3.805166 3.189465 5.389770 4.673702 2.898442 12 H 2.156200 5.041395 4.305067 4.975560 4.671199 13 H 1.088433 5.824520 2.487676 4.304323 5.380085 14 H 4.064023 4.295074 5.914873 5.555836 3.978003 15 S 5.328326 2.436138 6.082092 4.334992 1.841135 16 O 4.675107 3.285145 5.977127 4.863020 2.733649 17 O 6.403316 2.577977 7.179397 5.298747 2.602288 18 H 4.431158 2.927390 5.927398 5.048933 3.036114 19 H 4.827633 1.757477 4.717449 2.406699 1.105909 11 12 13 14 15 11 C 0.000000 12 H 2.734195 0.000000 13 H 4.679399 2.483053 0.000000 14 H 1.108749 2.446356 4.752591 0.000000 15 S 2.689854 5.092821 6.374926 3.568135 0.000000 16 O 1.432754 3.859206 5.605813 1.996795 1.679164 17 O 3.352813 6.000171 7.453727 4.207840 1.464994 18 H 1.107031 3.384224 5.302177 1.803943 2.939910 19 H 3.958138 5.545034 5.896405 5.010072 2.412554 16 17 18 19 16 O 0.000000 17 O 2.571411 0.000000 18 H 2.085595 3.113083 0.000000 19 H 3.617887 3.136338 4.139079 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998166 -0.931084 0.161855 2 6 0 -1.725039 -1.489737 0.041021 3 6 0 -0.605290 -0.665159 -0.162893 4 6 0 -0.779308 0.731251 -0.223162 5 6 0 -2.060231 1.284390 -0.098046 6 6 0 -3.168745 0.455929 0.086041 7 1 0 0.969372 -1.341725 -1.438010 8 1 0 -3.861927 -1.576990 0.314192 9 1 0 -1.601777 -2.569652 0.096958 10 6 0 0.737645 -1.266872 -0.351983 11 6 0 0.426663 1.614772 -0.371577 12 1 0 -2.192620 2.364898 -0.142474 13 1 0 -4.163480 0.888473 0.176014 14 1 0 0.234059 2.670649 -0.093458 15 16 0 2.087831 -0.325135 0.472582 16 8 0 1.418417 1.211048 0.580377 17 8 0 3.156965 -0.324821 -0.528996 18 1 0 0.853536 1.583018 -1.392503 19 1 0 0.789319 -2.307280 0.019388 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254819 0.6885682 0.5673015 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 341.1016205096 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000057 0.000073 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) = -0.789677423595E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9977 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 -0.000006828 -0.000003255 -0.000002138 2 6 0.000006982 0.000002353 -0.000010682 3 6 0.000028876 -0.000032493 0.000013050 4 6 0.000012479 0.000043532 -0.000002190 5 6 0.000004279 0.000000445 -0.000008266 6 6 -0.000004995 -0.000000346 0.000005049 7 1 0.000006639 -0.000001808 0.000012265 8 1 -0.000000020 -0.000001374 0.000003577 9 1 0.000000698 -0.000000728 0.000005856 10 6 -0.000075750 -0.000050109 -0.000071839 11 6 -0.000011898 -0.000048525 0.000018260 12 1 -0.000001550 0.000003393 0.000003725 13 1 -0.000002556 0.000000266 -0.000000684 14 1 -0.000001234 0.000007824 -0.000013808 15 16 0.000041437 0.000076527 0.000045016 16 8 0.000012626 -0.000002449 0.000000356 17 8 -0.000010294 -0.000001788 0.000004231 18 1 -0.000001111 0.000009704 -0.000003647 19 1 0.000002222 -0.000001170 0.000001870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076527 RMS 0.000023422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086092 RMS 0.000010609 Search for a local minimum. Step number 30 out of a maximum of 111 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 27 28 29 30 DE= -2.20D-07 DEPred=-1.58D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.76D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00122 0.00630 0.00935 0.01836 0.01966 Eigenvalues --- 0.02018 0.02106 0.02145 0.02167 0.02193 Eigenvalues --- 0.02299 0.03799 0.05507 0.06622 0.07173 Eigenvalues --- 0.07764 0.10674 0.11108 0.11704 0.11919 Eigenvalues --- 0.14048 0.15888 0.16000 0.16018 0.16032 Eigenvalues --- 0.18972 0.21148 0.21996 0.22491 0.23433 Eigenvalues --- 0.24438 0.27195 0.32033 0.33266 0.33659 Eigenvalues --- 0.33683 0.33729 0.33774 0.34225 0.38068 Eigenvalues --- 0.38940 0.40145 0.40587 0.41086 0.43265 Eigenvalues --- 0.44906 0.48412 0.48887 0.53748 0.59826 Eigenvalues --- 0.77034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.94864651D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04026 0.06785 -0.12431 -0.00941 0.02561 Iteration 1 RMS(Cart)= 0.00053727 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63720 0.00001 0.00000 0.00003 0.00003 2.63723 R2 2.64471 0.00001 0.00000 -0.00001 -0.00001 2.64470 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65595 0.00000 -0.00001 -0.00003 -0.00004 2.65591 R5 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R6 2.66168 0.00002 0.00005 0.00002 0.00006 2.66174 R7 2.80374 -0.00003 -0.00005 -0.00004 -0.00010 2.80364 R8 2.64722 0.00000 -0.00002 -0.00001 -0.00003 2.64720 R9 2.83900 -0.00002 0.00001 -0.00007 -0.00006 2.83893 R10 2.63821 0.00001 0.00000 0.00003 0.00003 2.63824 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05885 R12 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R13 2.10325 -0.00001 0.00001 -0.00004 -0.00003 2.10322 R14 3.47924 0.00009 0.00014 0.00010 0.00024 3.47948 R15 2.08987 0.00000 -0.00002 0.00002 0.00000 2.08987 R16 2.09523 0.00001 0.00003 0.00000 0.00003 2.09526 R17 2.70751 0.00001 0.00003 -0.00002 0.00001 2.70752 R18 2.09199 0.00000 -0.00005 0.00004 -0.00001 2.09197 R19 3.17316 -0.00001 0.00002 0.00006 0.00008 3.17324 R20 2.76844 -0.00001 -0.00002 -0.00002 -0.00004 2.76840 A1 2.09814 0.00000 0.00001 0.00000 0.00001 2.09815 A2 2.09226 0.00000 -0.00001 -0.00001 -0.00001 2.09225 A3 2.09278 0.00000 0.00000 0.00001 0.00001 2.09279 A4 2.09962 0.00000 -0.00003 0.00001 -0.00002 2.09960 A5 2.08987 0.00000 0.00001 0.00000 0.00001 2.08987 A6 2.09366 0.00000 0.00002 0.00000 0.00001 2.09367 A7 2.08223 0.00000 0.00002 0.00000 0.00002 2.08225 A8 2.09634 0.00001 0.00016 0.00005 0.00020 2.09655 A9 2.10418 -0.00001 -0.00018 -0.00005 -0.00022 2.10396 A10 2.09511 0.00000 0.00000 0.00000 -0.00001 2.09510 A11 2.08071 0.00001 -0.00006 -0.00003 -0.00008 2.08063 A12 2.10670 0.00000 0.00006 0.00003 0.00009 2.10679 A13 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A14 2.09332 0.00000 0.00001 0.00000 0.00001 2.09334 A15 2.09142 0.00000 0.00000 -0.00001 0.00000 2.09141 A16 2.09264 0.00000 0.00002 -0.00001 0.00001 2.09265 A17 2.09528 0.00000 -0.00001 0.00001 0.00000 2.09528 A18 2.09525 0.00000 -0.00001 0.00000 -0.00001 2.09524 A19 1.91781 0.00001 0.00005 0.00012 0.00017 1.91797 A20 1.98151 0.00000 -0.00019 0.00002 -0.00016 1.98134 A21 1.96171 0.00000 0.00014 -0.00004 0.00010 1.96181 A22 1.89518 0.00000 -0.00001 -0.00002 -0.00003 1.89515 A23 1.82830 0.00000 -0.00001 -0.00004 -0.00006 1.82825 A24 1.87187 0.00000 0.00004 -0.00005 -0.00001 1.87185 A25 1.97777 0.00000 -0.00002 0.00005 0.00003 1.97780 A26 1.90107 0.00001 -0.00005 0.00001 -0.00003 1.90104 A27 1.96467 0.00000 0.00007 0.00000 0.00007 1.96474 A28 1.79458 0.00000 -0.00002 0.00006 0.00004 1.79462 A29 1.90247 -0.00001 -0.00003 -0.00011 -0.00014 1.90234 A30 1.91532 0.00000 0.00003 0.00000 0.00003 1.91535 A31 1.77659 -0.00001 -0.00008 -0.00004 -0.00011 1.77647 A32 1.80196 0.00000 -0.00010 0.00005 -0.00005 1.80191 A33 1.91201 0.00000 0.00006 -0.00009 -0.00003 1.91197 A34 2.08413 0.00000 0.00000 -0.00005 -0.00005 2.08408 D1 -0.00438 0.00000 0.00002 0.00003 0.00005 -0.00433 D2 -3.13710 0.00000 -0.00003 -0.00009 -0.00012 -3.13722 D3 3.13563 0.00000 0.00005 0.00008 0.00013 3.13576 D4 0.00292 0.00000 -0.00001 -0.00004 -0.00005 0.00287 D5 -0.01089 0.00000 -0.00005 0.00001 -0.00004 -0.01094 D6 3.13664 0.00000 -0.00004 0.00001 -0.00003 3.13661 D7 3.13228 0.00000 -0.00008 -0.00004 -0.00012 3.13216 D8 -0.00337 0.00000 -0.00007 -0.00004 -0.00010 -0.00348 D9 0.01704 0.00000 0.00007 -0.00004 0.00003 0.01707 D10 -3.09336 0.00000 0.00014 -0.00018 -0.00004 -3.09340 D11 -3.13344 0.00000 0.00012 0.00008 0.00020 -3.13324 D12 0.03934 0.00000 0.00019 -0.00006 0.00013 0.03948 D13 -0.01459 0.00000 -0.00013 0.00002 -0.00011 -0.01470 D14 3.08808 0.00000 -0.00029 0.00011 -0.00018 3.08790 D15 3.09567 0.00000 -0.00019 0.00016 -0.00004 3.09563 D16 -0.08485 0.00000 -0.00035 0.00025 -0.00011 -0.08496 D17 1.69078 0.00000 0.00092 0.00005 0.00097 1.69175 D18 -2.46636 0.00000 0.00080 0.00013 0.00094 -2.46542 D19 -0.33779 0.00000 0.00082 0.00005 0.00087 -0.33692 D20 -1.41922 0.00000 0.00099 -0.00009 0.00089 -1.41833 D21 0.70682 0.00000 0.00087 -0.00001 0.00086 0.70769 D22 2.83540 0.00000 0.00089 -0.00010 0.00080 2.83619 D23 -0.00052 0.00000 0.00010 0.00002 0.00012 -0.00040 D24 3.13899 0.00000 0.00004 -0.00007 -0.00003 3.13896 D25 -3.10259 0.00000 0.00026 -0.00007 0.00019 -3.10240 D26 0.03691 0.00000 0.00020 -0.00015 0.00005 0.03696 D27 -2.82498 -0.00001 -0.00007 -0.00041 -0.00048 -2.82546 D28 -0.83913 -0.00001 -0.00013 -0.00030 -0.00044 -0.83956 D29 1.28924 0.00000 -0.00008 -0.00029 -0.00037 1.28887 D30 0.27742 -0.00001 -0.00023 -0.00032 -0.00055 0.27687 D31 2.26327 -0.00001 -0.00029 -0.00022 -0.00051 2.26276 D32 -1.89155 0.00000 -0.00024 -0.00021 -0.00045 -1.89199 D33 0.01332 0.00000 -0.00001 -0.00003 -0.00004 0.01328 D34 -3.13421 0.00000 -0.00002 -0.00004 -0.00006 -3.13427 D35 -3.12619 0.00000 0.00005 0.00005 0.00011 -3.12608 D36 0.00947 0.00000 0.00004 0.00005 0.00009 0.00956 D37 -0.41411 -0.00001 -0.00087 -0.00018 -0.00105 -0.41516 D38 -2.39676 0.00000 -0.00088 -0.00008 -0.00096 -2.39773 D39 1.72449 0.00000 -0.00095 -0.00002 -0.00097 1.72352 D40 -0.25817 0.00001 -0.00095 0.00008 -0.00088 -0.25905 D41 -2.59188 0.00000 -0.00095 -0.00011 -0.00106 -2.59294 D42 1.70865 0.00000 -0.00096 -0.00001 -0.00097 1.70768 D43 1.10388 0.00000 -0.00004 0.00004 0.00000 1.10389 D44 -3.07660 0.00001 -0.00009 0.00013 0.00004 -3.07656 D45 -1.05413 -0.00001 -0.00011 0.00003 -0.00008 -1.05421 D46 -0.46704 0.00001 0.00051 0.00018 0.00068 -0.46636 D47 1.43211 0.00000 0.00038 0.00019 0.00056 1.43268 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002862 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-3.114249D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.791372 -1.107039 0.243206 2 6 0 -3.396320 -1.127665 0.274836 3 6 0 -2.664552 0.051673 0.053562 4 6 0 -3.354249 1.257451 -0.179643 5 6 0 -4.754758 1.270275 -0.207021 6 6 0 -5.472617 0.090187 -0.004165 7 1 0 -0.823018 -0.049262 -1.024431 8 1 0 -5.351554 -2.026162 0.410237 9 1 0 -2.874332 -2.063799 0.463840 10 6 0 -1.181641 0.013943 0.027287 11 6 0 -2.571951 2.529077 -0.346621 12 1 0 -5.286602 2.204317 -0.385098 13 1 0 -6.560608 0.102315 -0.032845 14 1 0 -3.184378 3.442725 -0.206845 15 16 0 -0.395091 1.473122 0.828775 16 8 0 -1.610752 2.625572 0.711483 17 8 0 0.693912 1.814137 -0.089881 18 1 0 -2.057718 2.586207 -1.325296 19 1 0 -0.774230 -0.889270 0.518473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395563 0.000000 3 C 2.429391 1.405448 0.000000 4 C 2.799096 2.428395 1.408534 0.000000 5 C 2.419848 2.797796 2.433487 1.400836 0.000000 6 C 1.399513 2.423224 2.808922 2.425032 1.396095 7 H 4.298096 3.077813 2.136236 2.971245 4.227046 8 H 1.089261 2.156054 3.415346 3.888354 3.406416 9 H 2.153860 1.088366 2.165077 3.416884 3.886143 10 C 3.785944 2.503867 1.483623 2.511844 3.794791 11 C 4.300589 3.799679 2.511226 1.502300 2.523632 12 H 3.406625 3.887260 3.420738 2.161655 1.089497 13 H 2.160772 3.408847 3.897343 3.411250 2.157675 14 H 4.846166 4.600588 3.440533 2.192035 2.680604 15 S 5.131024 4.009778 2.787818 3.133694 4.485613 16 O 4.926257 4.179199 2.858026 2.388649 3.544751 17 O 6.223549 5.051457 3.795542 4.087244 5.476999 18 H 4.855217 4.259710 2.948451 2.181537 3.202537 19 H 4.032447 2.644154 2.162136 3.428159 4.586348 6 7 8 9 10 6 C 0.000000 7 H 4.762264 0.000000 8 H 2.159934 5.145293 0.000000 9 H 3.407311 3.237468 2.478087 0.000000 10 C 4.291768 1.112976 4.657987 2.715288 0.000000 11 C 3.805171 3.188421 5.389733 4.673628 2.898046 12 H 2.156214 5.040927 4.305082 4.975596 4.671028 13 H 1.088437 5.824616 2.487679 4.304344 5.380028 14 H 4.064066 4.294001 5.914911 5.555876 3.977728 15 S 5.327999 2.436216 6.081668 4.334701 1.841263 16 O 4.674862 3.284610 5.976870 4.862938 2.733655 17 O 6.403549 2.578123 7.179531 5.298808 2.602331 18 H 4.431370 2.925868 5.927510 5.048805 3.035381 19 H 4.827766 1.757426 4.717641 2.406851 1.105912 11 12 13 14 15 11 C 0.000000 12 H 2.734278 0.000000 13 H 4.679424 2.483060 0.000000 14 H 1.108764 2.446380 4.752636 0.000000 15 S 2.689855 5.092643 6.374567 3.568189 0.000000 16 O 1.432759 3.858992 5.605526 1.996839 1.679205 17 O 3.353047 6.000495 7.453969 4.207983 1.464973 18 H 1.107025 3.384598 5.302468 1.803862 2.939951 19 H 3.957940 5.545108 5.896555 5.010098 2.412660 16 17 18 19 16 O 0.000000 17 O 2.571398 0.000000 18 H 2.085617 3.113489 0.000000 19 H 3.618168 3.135912 4.138329 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998053 -0.931143 0.162197 2 6 0 -1.724949 -1.489797 0.040924 3 6 0 -0.605303 -0.665197 -0.163315 4 6 0 -0.779343 0.731250 -0.223439 5 6 0 -2.060230 1.284361 -0.097984 6 6 0 -3.168678 0.455862 0.086439 7 1 0 0.969652 -1.340480 -1.438860 8 1 0 -3.861742 -1.577061 0.314906 9 1 0 -1.601638 -2.569703 0.096938 10 6 0 0.737666 -1.266573 -0.352842 11 6 0 0.426645 1.614671 -0.371970 12 1 0 -2.192651 2.364873 -0.142271 13 1 0 -4.163394 0.888392 0.176728 14 1 0 0.234066 2.670661 -0.094202 15 16 0 2.087584 -0.325158 0.472814 16 8 0 1.418269 1.211141 0.580209 17 8 0 3.157313 -0.324915 -0.528099 18 1 0 0.853631 1.582725 -1.392836 19 1 0 0.789551 -2.307291 0.017637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254928 0.6885804 0.5673213 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 341.1023679217 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000011 -0.000009 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) = -0.789677870409E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9977 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 -0.000002067 -0.000001006 -0.000000362 2 6 0.000002901 0.000002092 -0.000000006 3 6 0.000009811 -0.000007103 0.000003956 4 6 0.000001655 0.000016137 -0.000003520 5 6 0.000000774 0.000000510 0.000002869 6 6 -0.000002037 -0.000001272 0.000000898 7 1 0.000001519 -0.000000269 0.000008909 8 1 0.000000701 -0.000000748 -0.000000020 9 1 0.000000053 -0.000001093 -0.000000776 10 6 -0.000028732 -0.000045636 -0.000039286 11 6 -0.000014568 -0.000017846 0.000012933 12 1 -0.000000754 0.000001006 0.000000453 13 1 -0.000000543 0.000000412 -0.000000718 14 1 0.000001740 0.000002045 -0.000007233 15 16 0.000007312 0.000053823 0.000023556 16 8 0.000018533 -0.000008042 0.000001132 17 8 0.000002010 0.000000926 0.000000897 18 1 0.000003615 0.000004187 -0.000004921 19 1 -0.000001924 0.000001878 0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053823 RMS 0.000013080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052673 RMS 0.000006116 Search for a local minimum. Step number 31 out of a maximum of 111 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 27 28 29 30 31 DE= -4.47D-08 DEPred=-3.11D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.64D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00111 0.00638 0.01020 0.01831 0.01967 Eigenvalues --- 0.02016 0.02100 0.02147 0.02191 0.02231 Eigenvalues --- 0.02320 0.03795 0.05409 0.06070 0.07017 Eigenvalues --- 0.07760 0.10494 0.10777 0.11728 0.11927 Eigenvalues --- 0.13879 0.15844 0.15999 0.16014 0.16032 Eigenvalues --- 0.18826 0.21448 0.21995 0.22359 0.23502 Eigenvalues --- 0.24302 0.27238 0.30039 0.33011 0.33659 Eigenvalues --- 0.33681 0.33740 0.33801 0.34245 0.36035 Eigenvalues --- 0.38551 0.39156 0.40307 0.40626 0.42186 Eigenvalues --- 0.44534 0.46447 0.48528 0.49910 0.59837 Eigenvalues --- 0.77148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.21396500D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.49214 -0.47507 -0.01579 -0.00266 0.00138 Iteration 1 RMS(Cart)= 0.00034478 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63723 0.00000 0.00002 0.00000 0.00002 2.63725 R2 2.64470 0.00000 0.00000 -0.00001 -0.00001 2.64468 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65591 0.00000 -0.00002 -0.00001 -0.00003 2.65588 R5 2.05671 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66174 0.00001 0.00004 0.00001 0.00005 2.66179 R7 2.80364 -0.00001 -0.00005 0.00000 -0.00005 2.80359 R8 2.64720 0.00000 -0.00001 0.00000 -0.00001 2.64719 R9 2.83893 -0.00001 -0.00003 -0.00002 -0.00005 2.83889 R10 2.63824 0.00000 0.00001 0.00000 0.00002 2.63825 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10322 -0.00001 -0.00002 -0.00002 -0.00003 2.10318 R14 3.47948 0.00005 0.00012 0.00009 0.00022 3.47970 R15 2.08987 0.00000 0.00001 -0.00002 -0.00001 2.08986 R16 2.09526 0.00000 0.00002 0.00000 0.00001 2.09527 R17 2.70752 0.00001 0.00000 0.00001 0.00001 2.70754 R18 2.09197 0.00001 -0.00001 0.00002 0.00001 2.09199 R19 3.17324 -0.00002 0.00003 -0.00006 -0.00002 3.17322 R20 2.76840 0.00000 -0.00003 0.00001 -0.00001 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09225 0.00000 -0.00001 -0.00001 -0.00001 2.09224 A3 2.09279 0.00000 0.00000 0.00001 0.00001 2.09280 A4 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09960 A5 2.08987 0.00000 0.00000 -0.00001 0.00000 2.08987 A6 2.09367 0.00000 0.00001 0.00000 0.00001 2.09368 A7 2.08225 0.00000 0.00001 0.00000 0.00001 2.08227 A8 2.09655 0.00000 0.00011 0.00000 0.00010 2.09665 A9 2.10396 0.00000 -0.00011 0.00000 -0.00011 2.10385 A10 2.09510 0.00000 0.00000 -0.00001 -0.00001 2.09509 A11 2.08063 0.00000 -0.00004 0.00001 -0.00003 2.08059 A12 2.10679 0.00000 0.00004 0.00000 0.00005 2.10683 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09334 0.00000 0.00001 0.00001 0.00001 2.09335 A15 2.09141 0.00000 0.00000 -0.00001 -0.00001 2.09140 A16 2.09265 0.00000 0.00000 0.00000 0.00001 2.09266 A17 2.09528 0.00000 0.00000 0.00001 0.00000 2.09528 A18 2.09524 0.00000 0.00000 -0.00001 -0.00001 2.09523 A19 1.91797 0.00001 0.00009 0.00003 0.00012 1.91810 A20 1.98134 -0.00001 -0.00008 -0.00006 -0.00014 1.98121 A21 1.96181 0.00000 0.00005 0.00000 0.00005 1.96186 A22 1.89515 0.00000 -0.00001 -0.00003 -0.00004 1.89510 A23 1.82825 0.00000 -0.00004 0.00005 0.00001 1.82825 A24 1.87185 0.00000 -0.00001 0.00001 0.00000 1.87186 A25 1.97780 0.00000 0.00001 0.00003 0.00005 1.97784 A26 1.90104 0.00000 -0.00001 0.00004 0.00003 1.90106 A27 1.96474 0.00000 0.00003 0.00001 0.00004 1.96478 A28 1.79462 0.00000 0.00002 0.00000 0.00002 1.79464 A29 1.90234 0.00000 -0.00007 -0.00004 -0.00011 1.90222 A30 1.91535 0.00000 0.00002 -0.00004 -0.00003 1.91532 A31 1.77647 0.00000 -0.00006 0.00003 -0.00003 1.77644 A32 1.80191 0.00000 -0.00002 -0.00002 -0.00004 1.80187 A33 1.91197 0.00000 -0.00001 0.00003 0.00002 1.91199 A34 2.08408 0.00000 -0.00002 0.00006 0.00004 2.08412 D1 -0.00433 0.00000 0.00002 -0.00006 -0.00003 -0.00436 D2 -3.13722 0.00000 -0.00006 0.00005 -0.00001 -3.13723 D3 3.13576 0.00000 0.00006 -0.00008 -0.00002 3.13573 D4 0.00287 0.00000 -0.00002 0.00002 0.00000 0.00287 D5 -0.01094 0.00000 -0.00003 0.00004 0.00001 -0.01093 D6 3.13661 0.00000 -0.00002 0.00001 -0.00001 3.13660 D7 3.13216 0.00000 -0.00007 0.00006 0.00000 3.13216 D8 -0.00348 0.00000 -0.00006 0.00004 -0.00002 -0.00350 D9 0.01707 0.00000 0.00002 0.00000 0.00003 0.01710 D10 -3.09340 0.00000 -0.00001 -0.00001 -0.00002 -3.09342 D11 -3.13324 0.00000 0.00011 -0.00010 0.00000 -3.13324 D12 0.03948 0.00000 0.00008 -0.00012 -0.00005 0.03943 D13 -0.01470 0.00000 -0.00007 0.00007 0.00001 -0.01469 D14 3.08790 0.00000 -0.00011 0.00009 -0.00002 3.08787 D15 3.09563 0.00000 -0.00003 0.00009 0.00006 3.09569 D16 -0.08496 0.00000 -0.00007 0.00011 0.00003 -0.08493 D17 1.69175 0.00000 0.00049 0.00010 0.00059 1.69234 D18 -2.46542 0.00000 0.00049 0.00005 0.00053 -2.46489 D19 -0.33692 0.00000 0.00045 0.00002 0.00047 -0.33644 D20 -1.41833 0.00000 0.00046 0.00009 0.00054 -1.41779 D21 0.70769 0.00000 0.00045 0.00003 0.00048 0.70817 D22 2.83619 0.00000 0.00042 0.00001 0.00042 2.83662 D23 -0.00040 0.00000 0.00006 -0.00010 -0.00003 -0.00043 D24 3.13896 0.00000 -0.00001 -0.00001 -0.00002 3.13894 D25 -3.10240 0.00000 0.00011 -0.00011 0.00000 -3.10240 D26 0.03696 0.00000 0.00004 -0.00003 0.00001 0.03697 D27 -2.82546 0.00000 -0.00022 -0.00010 -0.00033 -2.82578 D28 -0.83956 0.00000 -0.00020 -0.00006 -0.00026 -0.83982 D29 1.28887 0.00000 -0.00016 -0.00008 -0.00024 1.28862 D30 0.27687 0.00000 -0.00026 -0.00009 -0.00035 0.27651 D31 2.26276 0.00000 -0.00024 -0.00005 -0.00028 2.26248 D32 -1.89199 0.00000 -0.00020 -0.00007 -0.00027 -1.89227 D33 0.01328 0.00000 -0.00001 0.00004 0.00003 0.01330 D34 -3.13427 0.00000 -0.00002 0.00007 0.00005 -3.13422 D35 -3.12608 0.00000 0.00005 -0.00004 0.00001 -3.12607 D36 0.00956 0.00000 0.00005 -0.00002 0.00003 0.00959 D37 -0.41516 0.00000 -0.00055 -0.00022 -0.00076 -0.41592 D38 -2.39773 0.00000 -0.00051 -0.00025 -0.00076 -2.39849 D39 1.72352 0.00000 -0.00049 -0.00024 -0.00073 1.72279 D40 -0.25905 0.00000 -0.00045 -0.00027 -0.00073 -0.25977 D41 -2.59294 0.00000 -0.00055 -0.00019 -0.00074 -2.59368 D42 1.70768 0.00000 -0.00051 -0.00023 -0.00074 1.70695 D43 1.10389 0.00000 -0.00002 -0.00019 -0.00021 1.10368 D44 -3.07656 0.00000 0.00000 -0.00014 -0.00013 -3.07669 D45 -1.05421 0.00000 -0.00006 -0.00020 -0.00026 -1.05447 D46 -0.46636 0.00000 0.00036 0.00030 0.00066 -0.46570 D47 1.43268 0.00000 0.00030 0.00031 0.00061 1.43328 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002060 0.001800 NO RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.173994D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.791396 -1.107036 0.243352 2 6 0 -3.396332 -1.127694 0.274846 3 6 0 -2.664576 0.051607 0.053430 4 6 0 -3.354274 1.257418 -0.179751 5 6 0 -4.754781 1.270270 -0.206949 6 6 0 -5.472640 0.090190 -0.003982 7 1 0 -0.823028 -0.048620 -1.024708 8 1 0 -5.351569 -2.026148 0.410472 9 1 0 -2.874347 -2.063835 0.463830 10 6 0 -1.181692 0.014006 0.027011 11 6 0 -2.571925 2.528968 -0.346846 12 1 0 -5.286640 2.204313 -0.384987 13 1 0 -6.560634 0.102340 -0.032569 14 1 0 -3.184316 3.442697 -0.207374 15 16 0 -0.395368 1.473059 0.829212 16 8 0 -1.610831 2.625642 0.711347 17 8 0 0.694195 1.814013 -0.088790 18 1 0 -2.057563 2.585965 -1.325469 19 1 0 -0.774115 -0.889349 0.517781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395572 0.000000 3 C 2.429380 1.405433 0.000000 4 C 2.799104 2.428413 1.408559 0.000000 5 C 2.419855 2.797810 2.433494 1.400830 0.000000 6 C 1.399506 2.423229 2.808916 2.425034 1.396104 7 H 4.298391 3.078170 2.136288 2.971009 4.226923 8 H 1.089261 2.156054 3.415330 3.888362 3.406426 9 H 2.153868 1.088367 2.165070 3.416907 3.886159 10 C 3.785961 2.503903 1.483595 2.511760 3.794720 11 C 4.300571 3.799648 2.511200 1.502275 2.523639 12 H 3.406628 3.887276 3.420757 2.161659 1.089499 13 H 2.160770 3.408856 3.897338 3.411248 2.157678 14 H 4.846229 4.600647 3.440587 2.192052 2.680634 15 S 5.130807 4.009616 2.787771 3.133629 4.485447 16 O 4.926246 4.179244 2.858127 2.388658 3.544675 17 O 6.223709 5.051562 3.795740 4.087563 5.477312 18 H 4.855234 4.259644 2.948355 2.181551 3.202675 19 H 4.032523 2.644210 2.162143 3.428174 4.586381 6 7 8 9 10 6 C 0.000000 7 H 4.762356 0.000000 8 H 2.159934 5.145682 0.000000 9 H 3.407315 3.238016 2.478083 0.000000 10 C 4.291736 1.112958 4.658019 2.715385 0.000000 11 C 3.805173 3.187805 5.389716 4.673596 2.897853 12 H 2.156219 5.040712 4.305088 4.975614 4.670951 13 H 1.088438 5.824710 2.487687 4.304351 5.379997 14 H 4.064123 4.293368 5.914980 5.555942 3.977607 15 S 5.327779 2.436272 6.081424 4.334566 1.841377 16 O 4.674803 3.284235 5.976855 4.863017 2.733701 17 O 6.403796 2.578238 7.179649 5.298829 2.602381 18 H 4.431475 2.924990 5.927525 5.048700 3.035016 19 H 4.827822 1.757410 4.717723 2.406929 1.105904 11 12 13 14 15 11 C 0.000000 12 H 2.734324 0.000000 13 H 4.679433 2.483053 0.000000 14 H 1.108771 2.446407 4.752690 0.000000 15 S 2.689880 5.092499 6.374326 3.568222 0.000000 16 O 1.432766 3.858890 5.605445 1.996867 1.679193 17 O 3.353400 6.000870 7.454228 4.208267 1.464966 18 H 1.107032 3.384834 5.302606 1.803801 2.940085 19 H 3.957852 5.545143 5.896620 5.010143 2.412760 16 17 18 19 16 O 0.000000 17 O 2.571401 0.000000 18 H 2.085608 3.114073 0.000000 19 H 3.618387 3.135606 4.137948 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997994 -0.931204 0.162378 2 6 0 -1.724895 -1.489839 0.040849 3 6 0 -0.605318 -0.665217 -0.163571 4 6 0 -0.779382 0.731257 -0.223587 5 6 0 -2.060247 1.284336 -0.097835 6 6 0 -3.168652 0.455797 0.086737 7 1 0 0.969843 -1.339739 -1.439350 8 1 0 -3.861639 -1.577154 0.315204 9 1 0 -1.601563 -2.569748 0.096781 10 6 0 0.737667 -1.266407 -0.353352 11 6 0 0.426584 1.614639 -0.372288 12 1 0 -2.192708 2.364850 -0.142019 13 1 0 -4.163360 0.888309 0.177212 14 1 0 0.234044 2.670705 -0.094752 15 16 0 2.087413 -0.325111 0.472976 16 8 0 1.418264 1.211278 0.579914 17 8 0 3.157605 -0.325140 -0.527431 18 1 0 0.853568 1.582574 -1.393159 19 1 0 0.789670 -2.307287 0.016631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254836 0.6885811 0.5673220 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 341.1016172562 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000006 -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) = -0.789678010118E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9977 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 0.000000674 -0.000001148 0.000001203 2 6 0.000000536 -0.000001464 -0.000002079 3 6 0.000000248 0.000011419 -0.000000968 4 6 -0.000004422 -0.000002430 0.000002129 5 6 0.000001123 -0.000000242 0.000000870 6 6 -0.000000899 0.000000610 -0.000000798 7 1 -0.000001070 -0.000001205 0.000005839 8 1 0.000000122 -0.000000408 -0.000000178 9 1 -0.000000001 -0.000000339 -0.000000566 10 6 -0.000004751 -0.000025348 -0.000016111 11 6 -0.000006409 0.000002220 0.000002799 12 1 0.000000364 0.000000139 0.000000829 13 1 -0.000000048 0.000000458 0.000000436 14 1 0.000002053 -0.000002656 -0.000001161 15 16 -0.000000907 0.000025829 0.000004773 16 8 0.000009291 -0.000007466 0.000002726 17 8 0.000002268 0.000001044 0.000002324 18 1 0.000003274 -0.000001458 -0.000003259 19 1 -0.000001444 0.000002445 0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025829 RMS 0.000006055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021640 RMS 0.000002948 Search for a local minimum. Step number 32 out of a maximum of 111 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 27 28 29 30 31 32 DE= -1.40D-08 DEPred=-1.17D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.54D-03 DXMaxT set to 1.20D+00 ITU= 0 0 0 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00117 0.00630 0.00974 0.01841 0.01966 Eigenvalues --- 0.02014 0.02101 0.02147 0.02192 0.02243 Eigenvalues --- 0.02335 0.03787 0.05166 0.06233 0.07175 Eigenvalues --- 0.07796 0.10206 0.10782 0.11886 0.11937 Eigenvalues --- 0.13807 0.15815 0.15999 0.16010 0.16033 Eigenvalues --- 0.18810 0.21982 0.22012 0.22173 0.23518 Eigenvalues --- 0.24200 0.25886 0.27588 0.32653 0.33657 Eigenvalues --- 0.33674 0.33714 0.33811 0.34035 0.34824 Eigenvalues --- 0.38714 0.39078 0.40272 0.40628 0.41917 Eigenvalues --- 0.44361 0.45951 0.48519 0.49731 0.59981 Eigenvalues --- 0.77248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.77897004D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.43190 -0.46743 0.00909 0.01437 0.01206 Iteration 1 RMS(Cart)= 0.00008862 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00000 0.00001 0.00000 0.00001 2.63725 R2 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65588 0.00000 -0.00001 0.00001 0.00000 2.65588 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66179 0.00000 0.00002 -0.00001 0.00000 2.66179 R7 2.80359 0.00000 -0.00001 0.00001 0.00000 2.80358 R8 2.64719 0.00000 0.00000 0.00000 -0.00001 2.64718 R9 2.83889 0.00000 -0.00001 -0.00001 -0.00002 2.83887 R10 2.63825 0.00000 0.00001 0.00000 0.00000 2.63826 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10318 -0.00001 -0.00001 -0.00002 -0.00003 2.10315 R14 3.47970 0.00002 0.00006 0.00003 0.00009 3.47979 R15 2.08986 0.00000 0.00000 0.00000 -0.00001 2.08985 R16 2.09527 0.00000 0.00000 -0.00001 -0.00001 2.09527 R17 2.70754 0.00000 0.00000 0.00000 0.00000 2.70754 R18 2.09199 0.00000 0.00000 0.00002 0.00003 2.09201 R19 3.17322 -0.00001 -0.00001 -0.00002 -0.00003 3.17319 R20 2.76838 0.00000 -0.00001 0.00000 -0.00001 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09224 0.00000 0.00000 0.00000 0.00000 2.09223 A3 2.09280 0.00000 0.00000 0.00000 0.00001 2.09280 A4 2.09960 0.00000 0.00001 0.00000 0.00000 2.09960 A5 2.08987 0.00000 0.00000 0.00000 -0.00001 2.08987 A6 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A7 2.08227 0.00000 -0.00001 0.00000 0.00000 2.08226 A8 2.09665 0.00000 0.00000 -0.00002 -0.00002 2.09663 A9 2.10385 0.00001 0.00000 0.00002 0.00002 2.10387 A10 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A11 2.08059 0.00000 0.00000 -0.00001 -0.00001 2.08058 A12 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09844 A14 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A15 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09528 0.00000 0.00000 0.00000 0.00001 2.09529 A18 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A19 1.91810 0.00000 0.00005 0.00000 0.00005 1.91815 A20 1.98121 -0.00001 -0.00003 0.00000 -0.00002 1.98118 A21 1.96186 0.00000 0.00000 -0.00001 -0.00001 1.96185 A22 1.89510 0.00000 -0.00002 0.00002 0.00000 1.89510 A23 1.82825 0.00000 -0.00001 0.00003 0.00002 1.82827 A24 1.87186 0.00000 0.00000 -0.00004 -0.00003 1.87183 A25 1.97784 0.00000 0.00000 0.00002 0.00002 1.97787 A26 1.90106 0.00000 0.00003 -0.00002 0.00001 1.90108 A27 1.96478 0.00000 0.00000 -0.00001 -0.00001 1.96478 A28 1.79464 0.00000 0.00000 0.00001 0.00001 1.79466 A29 1.90222 0.00000 -0.00002 -0.00001 -0.00003 1.90220 A30 1.91532 0.00000 -0.00002 0.00000 -0.00002 1.91531 A31 1.77644 0.00000 0.00001 0.00000 0.00001 1.77645 A32 1.80187 0.00000 0.00000 0.00001 0.00001 1.80188 A33 1.91199 0.00000 -0.00002 0.00002 0.00000 1.91200 A34 2.08412 0.00000 0.00003 -0.00002 0.00001 2.08413 D1 -0.00436 0.00000 -0.00002 0.00003 0.00001 -0.00435 D2 -3.13723 0.00000 0.00000 -0.00002 -0.00002 -3.13725 D3 3.13573 0.00000 -0.00001 0.00003 0.00002 3.13575 D4 0.00287 0.00000 0.00000 -0.00001 -0.00001 0.00286 D5 -0.01093 0.00000 0.00001 0.00001 0.00003 -0.01090 D6 3.13660 0.00000 0.00000 0.00002 0.00002 3.13662 D7 3.13216 0.00000 0.00001 0.00001 0.00002 3.13218 D8 -0.00350 0.00000 0.00000 0.00002 0.00002 -0.00348 D9 0.01710 0.00000 -0.00001 -0.00005 -0.00006 0.01704 D10 -3.09342 0.00000 -0.00005 -0.00004 -0.00010 -3.09352 D11 -3.13324 0.00000 -0.00002 -0.00001 -0.00003 -3.13327 D12 0.03943 0.00000 -0.00007 0.00000 -0.00007 0.03936 D13 -0.01469 0.00000 0.00003 0.00004 0.00007 -0.01462 D14 3.08787 0.00000 0.00005 0.00005 0.00010 3.08797 D15 3.09569 0.00000 0.00008 0.00003 0.00011 3.09580 D16 -0.08493 0.00000 0.00010 0.00004 0.00014 -0.08479 D17 1.69234 0.00000 0.00004 -0.00010 -0.00006 1.69228 D18 -2.46489 0.00000 0.00004 -0.00008 -0.00004 -2.46493 D19 -0.33644 0.00000 0.00002 -0.00013 -0.00011 -0.33655 D20 -1.41779 0.00000 0.00000 -0.00010 -0.00010 -1.41789 D21 0.70817 0.00000 -0.00001 -0.00007 -0.00008 0.70809 D22 2.83662 0.00000 -0.00002 -0.00012 -0.00015 2.83647 D23 -0.00043 0.00000 -0.00003 0.00000 -0.00004 -0.00047 D24 3.13894 0.00000 -0.00002 -0.00004 -0.00006 3.13888 D25 -3.10240 0.00000 -0.00005 -0.00001 -0.00006 -3.10247 D26 0.03697 0.00000 -0.00004 -0.00004 -0.00009 0.03688 D27 -2.82578 0.00000 -0.00008 -0.00006 -0.00014 -2.82592 D28 -0.83982 0.00000 -0.00006 -0.00004 -0.00010 -0.83992 D29 1.28862 0.00000 -0.00006 -0.00006 -0.00012 1.28850 D30 0.27651 0.00000 -0.00006 -0.00005 -0.00011 0.27640 D31 2.26248 0.00000 -0.00004 -0.00003 -0.00007 2.26240 D32 -1.89227 0.00000 -0.00004 -0.00005 -0.00009 -1.89236 D33 0.01330 0.00000 0.00001 -0.00002 -0.00001 0.01329 D34 -3.13422 0.00000 0.00002 -0.00003 -0.00001 -3.13423 D35 -3.12607 0.00000 0.00000 0.00001 0.00001 -3.12606 D36 0.00959 0.00000 0.00001 0.00000 0.00001 0.00960 D37 -0.41592 0.00000 -0.00013 0.00010 -0.00003 -0.41596 D38 -2.39849 0.00000 -0.00012 0.00008 -0.00004 -2.39853 D39 1.72279 0.00000 -0.00010 0.00011 0.00001 1.72280 D40 -0.25977 0.00000 -0.00009 0.00009 0.00000 -0.25977 D41 -2.59368 0.00000 -0.00011 0.00013 0.00002 -2.59366 D42 1.70695 0.00000 -0.00010 0.00011 0.00001 1.70695 D43 1.10368 0.00000 -0.00012 0.00009 -0.00003 1.10364 D44 -3.07669 0.00000 -0.00010 0.00011 0.00001 -3.07668 D45 -1.05447 0.00000 -0.00013 0.00011 -0.00002 -1.05449 D46 -0.46570 0.00000 0.00020 -0.00010 0.00009 -0.46561 D47 1.43328 0.00000 0.00020 -0.00009 0.00011 1.43340 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000325 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-2.505215D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.113 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8763 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9085 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.298 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7409 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9592 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3051 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1292 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5414 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0399 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2092 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7125 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2313 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.94 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8286 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9004 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0508 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0479 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.8989 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5148 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4062 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5815 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7512 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.2495 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3222 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.923 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5738 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.8255 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9894 -DE/DX = 0.0 ! ! A30 A(16,11,18) 109.7398 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7825 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.2394 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5492 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.4113 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.25 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.75 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6644 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1643 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6262 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7137 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4595 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9795 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2399 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5215 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2591 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8417 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9222 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3701 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8659 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9639 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2278 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.2768 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2332 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.5751 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5261 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0248 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8481 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7547 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1182 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9055 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -48.1181 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8327 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8429 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 129.6304 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4189 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7622 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5776 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1108 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5493 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -23.8307 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -137.4231 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 98.7085 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -14.8839 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -148.6068 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 97.8008 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 63.2361 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -176.2813 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -60.4167 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -26.6828 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) 82.1211 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.791396 -1.107036 0.243352 2 6 0 -3.396332 -1.127694 0.274846 3 6 0 -2.664576 0.051607 0.053430 4 6 0 -3.354274 1.257418 -0.179751 5 6 0 -4.754781 1.270270 -0.206949 6 6 0 -5.472640 0.090190 -0.003982 7 1 0 -0.823028 -0.048620 -1.024708 8 1 0 -5.351569 -2.026148 0.410472 9 1 0 -2.874347 -2.063835 0.463830 10 6 0 -1.181692 0.014006 0.027011 11 6 0 -2.571925 2.528968 -0.346846 12 1 0 -5.286640 2.204313 -0.384987 13 1 0 -6.560634 0.102340 -0.032569 14 1 0 -3.184316 3.442697 -0.207374 15 16 0 -0.395368 1.473059 0.829212 16 8 0 -1.610831 2.625642 0.711347 17 8 0 0.694195 1.814013 -0.088790 18 1 0 -2.057563 2.585965 -1.325469 19 1 0 -0.774115 -0.889349 0.517781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395572 0.000000 3 C 2.429380 1.405433 0.000000 4 C 2.799104 2.428413 1.408559 0.000000 5 C 2.419855 2.797810 2.433494 1.400830 0.000000 6 C 1.399506 2.423229 2.808916 2.425034 1.396104 7 H 4.298391 3.078170 2.136288 2.971009 4.226923 8 H 1.089261 2.156054 3.415330 3.888362 3.406426 9 H 2.153868 1.088367 2.165070 3.416907 3.886159 10 C 3.785961 2.503903 1.483595 2.511760 3.794720 11 C 4.300571 3.799648 2.511200 1.502275 2.523639 12 H 3.406628 3.887276 3.420757 2.161659 1.089499 13 H 2.160770 3.408856 3.897338 3.411248 2.157678 14 H 4.846229 4.600647 3.440587 2.192052 2.680634 15 S 5.130807 4.009616 2.787771 3.133629 4.485447 16 O 4.926246 4.179244 2.858127 2.388658 3.544675 17 O 6.223709 5.051562 3.795740 4.087563 5.477312 18 H 4.855234 4.259644 2.948355 2.181551 3.202675 19 H 4.032523 2.644210 2.162143 3.428174 4.586381 6 7 8 9 10 6 C 0.000000 7 H 4.762356 0.000000 8 H 2.159934 5.145682 0.000000 9 H 3.407315 3.238016 2.478083 0.000000 10 C 4.291736 1.112958 4.658019 2.715385 0.000000 11 C 3.805173 3.187805 5.389716 4.673596 2.897853 12 H 2.156219 5.040712 4.305088 4.975614 4.670951 13 H 1.088438 5.824710 2.487687 4.304351 5.379997 14 H 4.064123 4.293368 5.914980 5.555942 3.977607 15 S 5.327779 2.436272 6.081424 4.334566 1.841377 16 O 4.674803 3.284235 5.976855 4.863017 2.733701 17 O 6.403796 2.578238 7.179649 5.298829 2.602381 18 H 4.431475 2.924990 5.927525 5.048700 3.035016 19 H 4.827822 1.757410 4.717723 2.406929 1.105904 11 12 13 14 15 11 C 0.000000 12 H 2.734324 0.000000 13 H 4.679433 2.483053 0.000000 14 H 1.108771 2.446407 4.752690 0.000000 15 S 2.689880 5.092499 6.374326 3.568222 0.000000 16 O 1.432766 3.858890 5.605445 1.996867 1.679193 17 O 3.353400 6.000870 7.454228 4.208267 1.464966 18 H 1.107032 3.384834 5.302606 1.803801 2.940085 19 H 3.957852 5.545143 5.896620 5.010143 2.412760 16 17 18 19 16 O 0.000000 17 O 2.571401 0.000000 18 H 2.085608 3.114073 0.000000 19 H 3.618387 3.135606 4.137948 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997994 -0.931204 0.162378 2 6 0 -1.724895 -1.489839 0.040849 3 6 0 -0.605318 -0.665217 -0.163571 4 6 0 -0.779382 0.731257 -0.223587 5 6 0 -2.060247 1.284336 -0.097835 6 6 0 -3.168652 0.455797 0.086737 7 1 0 0.969843 -1.339739 -1.439350 8 1 0 -3.861639 -1.577154 0.315204 9 1 0 -1.601563 -2.569748 0.096781 10 6 0 0.737667 -1.266407 -0.353352 11 6 0 0.426584 1.614639 -0.372288 12 1 0 -2.192708 2.364850 -0.142019 13 1 0 -4.163360 0.888309 0.177212 14 1 0 0.234044 2.670705 -0.094752 15 16 0 2.087413 -0.325111 0.472976 16 8 0 1.418264 1.211278 0.579914 17 8 0 3.157605 -0.325140 -0.527431 18 1 0 0.853568 1.582574 -1.393159 19 1 0 0.789670 -2.307287 0.016631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254836 0.6885811 0.5673220 ********************************************************************** 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 -- -1.16076 -1.11125 -1.07099 -1.00381 -0.98287 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03007 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111166 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207563 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100450 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125097 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166728 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790832 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611958 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020727 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851094 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845416 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779638 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558805 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703601 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811354 Mulliken charges: 1 1 C -0.111166 2 C -0.207563 3 C 0.095706 4 C -0.100450 5 C -0.125097 6 C -0.166728 7 H 0.209168 8 H 0.145876 9 H 0.153589 10 C -0.611958 11 C -0.020727 12 H 0.148906 13 H 0.150859 14 H 0.154584 15 S 1.220362 16 O -0.558805 17 O -0.703601 18 H 0.138400 19 H 0.188646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034710 2 C -0.053974 3 C 0.095706 4 C -0.100450 5 C 0.023809 6 C -0.015869 10 C -0.214144 11 C 0.272256 15 S 1.220362 16 O -0.558805 17 O -0.703601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9708 Y= -0.9227 Z= 0.8325 Tot= 4.1607 N-N= 3.411016172562D+02 E-N=-6.104208458171D+02 KE=-3.436849640110D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C8H8O2S1|PTH115|07-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-4.7913956286,-1.1070364716,0.2433516842| C,-3.3963315456,-1.1276939626,0.2748457949|C,-2.664575643,0.0516066637 ,0.0534300159|C,-3.3542738177,1.257418296,-0.1797513924|C,-4.75478089, 1.2702698317,-0.2069491766|C,-5.4726395747,0.090189585,-0.0039822944|H ,-0.8230281453,-0.0486199365,-1.0247083327|H,-5.3515689844,-2.02614836 76,0.4104723185|H,-2.8743474181,-2.0638351617,0.4638303743|C,-1.181692 2079,0.0140057539,0.027010525|C,-2.5719251902,2.5289683219,-0.34684568 81|H,-5.2866396312,2.2043133975,-0.3849874144|H,-6.5606339061,0.102340 0532,-0.0325686423|H,-3.1843155635,3.4426967192,-0.2073735676|S,-0.395 3683069,1.4730590934,0.8292123649|O,-1.6108310946,2.6256422661,0.71134 67308|O,0.6941945699,1.8140131464,-0.0887904086|H,-2.0575626211,2.5859 648128,-1.3254686842|H,-0.774115001,-0.8893486709,0.5177810428||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=5.892e-009|RMSF=6.055e -006|Dipole=-1.3283082,-0.9207813,0.2596172|PG=C01 [X(C8H8O2S1)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 16 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:07:21 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.7913956286,-1.1070364716,0.2433516842 C,0,-3.3963315456,-1.1276939626,0.2748457949 C,0,-2.664575643,0.0516066637,0.0534300159 C,0,-3.3542738177,1.257418296,-0.1797513924 C,0,-4.75478089,1.2702698317,-0.2069491766 C,0,-5.4726395747,0.090189585,-0.0039822944 H,0,-0.8230281453,-0.0486199365,-1.0247083327 H,0,-5.3515689844,-2.0261483676,0.4104723185 H,0,-2.8743474181,-2.0638351617,0.4638303743 C,0,-1.1816922079,0.0140057539,0.027010525 C,0,-2.5719251902,2.5289683219,-0.3468456881 H,0,-5.2866396312,2.2043133975,-0.3849874144 H,0,-6.5606339061,0.1023400532,-0.0325686423 H,0,-3.1843155635,3.4426967192,-0.2073735676 S,0,-0.3953683069,1.4730590934,0.8292123649 O,0,-1.6108310946,2.6256422661,0.7113467308 O,0,0.6941945699,1.8140131464,-0.0887904086 H,0,-2.0575626211,2.5859648128,-1.3254686842 H,0,-0.774115001,-0.8893486709,0.5177810428 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.113 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.107 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2151 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8763 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9085 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.298 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7409 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9592 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3051 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1292 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5414 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0399 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2092 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7125 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2313 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.94 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8286 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9004 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0508 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0479 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.8989 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.5148 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.4062 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.5815 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7512 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 107.2495 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3222 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.923 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.5738 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 102.8255 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9894 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 109.7398 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 101.7825 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 103.2394 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5492 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 119.4113 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.25 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.75 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6644 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1643 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6262 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7137 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4595 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2007 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9795 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2399 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5215 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2591 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8417 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9222 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3701 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8659 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9639 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -141.2278 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -19.2768 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -81.2332 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 40.5751 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 162.5261 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0248 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8481 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7547 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.1182 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.9055 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -48.1181 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 73.8327 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8429 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 129.6304 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -108.4189 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7622 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.5776 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.1108 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5493 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -23.8307 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -137.4231 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 98.7085 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -14.8839 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -148.6068 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 97.8008 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 63.2361 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) -176.2813 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -60.4167 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -26.6828 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 82.1211 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 -4.791396 -1.107036 0.243352 2 6 0 -3.396332 -1.127694 0.274846 3 6 0 -2.664576 0.051607 0.053430 4 6 0 -3.354274 1.257418 -0.179751 5 6 0 -4.754781 1.270270 -0.206949 6 6 0 -5.472640 0.090190 -0.003982 7 1 0 -0.823028 -0.048620 -1.024708 8 1 0 -5.351569 -2.026148 0.410472 9 1 0 -2.874347 -2.063835 0.463830 10 6 0 -1.181692 0.014006 0.027011 11 6 0 -2.571925 2.528968 -0.346846 12 1 0 -5.286640 2.204313 -0.384987 13 1 0 -6.560634 0.102340 -0.032569 14 1 0 -3.184316 3.442697 -0.207374 15 16 0 -0.395368 1.473059 0.829212 16 8 0 -1.610831 2.625642 0.711347 17 8 0 0.694195 1.814013 -0.088790 18 1 0 -2.057563 2.585965 -1.325469 19 1 0 -0.774115 -0.889349 0.517781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395572 0.000000 3 C 2.429380 1.405433 0.000000 4 C 2.799104 2.428413 1.408559 0.000000 5 C 2.419855 2.797810 2.433494 1.400830 0.000000 6 C 1.399506 2.423229 2.808916 2.425034 1.396104 7 H 4.298391 3.078170 2.136288 2.971009 4.226923 8 H 1.089261 2.156054 3.415330 3.888362 3.406426 9 H 2.153868 1.088367 2.165070 3.416907 3.886159 10 C 3.785961 2.503903 1.483595 2.511760 3.794720 11 C 4.300571 3.799648 2.511200 1.502275 2.523639 12 H 3.406628 3.887276 3.420757 2.161659 1.089499 13 H 2.160770 3.408856 3.897338 3.411248 2.157678 14 H 4.846229 4.600647 3.440587 2.192052 2.680634 15 S 5.130807 4.009616 2.787771 3.133629 4.485447 16 O 4.926246 4.179244 2.858127 2.388658 3.544675 17 O 6.223709 5.051562 3.795740 4.087563 5.477312 18 H 4.855234 4.259644 2.948355 2.181551 3.202675 19 H 4.032523 2.644210 2.162143 3.428174 4.586381 6 7 8 9 10 6 C 0.000000 7 H 4.762356 0.000000 8 H 2.159934 5.145682 0.000000 9 H 3.407315 3.238016 2.478083 0.000000 10 C 4.291736 1.112958 4.658019 2.715385 0.000000 11 C 3.805173 3.187805 5.389716 4.673596 2.897853 12 H 2.156219 5.040712 4.305088 4.975614 4.670951 13 H 1.088438 5.824710 2.487687 4.304351 5.379997 14 H 4.064123 4.293368 5.914980 5.555942 3.977607 15 S 5.327779 2.436272 6.081424 4.334566 1.841377 16 O 4.674803 3.284235 5.976855 4.863017 2.733701 17 O 6.403796 2.578238 7.179649 5.298829 2.602381 18 H 4.431475 2.924990 5.927525 5.048700 3.035016 19 H 4.827822 1.757410 4.717723 2.406929 1.105904 11 12 13 14 15 11 C 0.000000 12 H 2.734324 0.000000 13 H 4.679433 2.483053 0.000000 14 H 1.108771 2.446407 4.752690 0.000000 15 S 2.689880 5.092499 6.374326 3.568222 0.000000 16 O 1.432766 3.858890 5.605445 1.996867 1.679193 17 O 3.353400 6.000870 7.454228 4.208267 1.464966 18 H 1.107032 3.384834 5.302606 1.803801 2.940085 19 H 3.957852 5.545143 5.896620 5.010143 2.412760 16 17 18 19 16 O 0.000000 17 O 2.571401 0.000000 18 H 2.085608 3.114073 0.000000 19 H 3.618387 3.135606 4.137948 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997994 -0.931204 0.162378 2 6 0 -1.724895 -1.489839 0.040849 3 6 0 -0.605318 -0.665217 -0.163571 4 6 0 -0.779382 0.731257 -0.223587 5 6 0 -2.060247 1.284336 -0.097835 6 6 0 -3.168652 0.455797 0.086737 7 1 0 0.969843 -1.339739 -1.439350 8 1 0 -3.861639 -1.577154 0.315204 9 1 0 -1.601563 -2.569748 0.096781 10 6 0 0.737667 -1.266407 -0.353352 11 6 0 0.426584 1.614639 -0.372288 12 1 0 -2.192708 2.364850 -0.142019 13 1 0 -4.163360 0.888309 0.177212 14 1 0 0.234044 2.670705 -0.094752 15 16 0 2.087413 -0.325111 0.472976 16 8 0 1.418264 1.211278 0.579914 17 8 0 3.157605 -0.325140 -0.527431 18 1 0 0.853568 1.582574 -1.393159 19 1 0 0.789670 -2.307287 0.016631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254836 0.6885811 0.5673220 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 341.1016172562 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.789678010134E-01 A.U. after 2 cycles NFock= 1 Conv=0.95D-09 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16076 -1.11125 -1.07099 -1.00381 -0.98287 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03007 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111166 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207563 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100450 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125097 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166728 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790832 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611958 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020727 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851094 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845416 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779638 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558805 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703601 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811354 Mulliken charges: 1 1 C -0.111166 2 C -0.207563 3 C 0.095706 4 C -0.100450 5 C -0.125097 6 C -0.166728 7 H 0.209168 8 H 0.145876 9 H 0.153589 10 C -0.611958 11 C -0.020727 12 H 0.148906 13 H 0.150859 14 H 0.154584 15 S 1.220362 16 O -0.558805 17 O -0.703601 18 H 0.138400 19 H 0.188646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034710 2 C -0.053974 3 C 0.095706 4 C -0.100450 5 C 0.023809 6 C -0.015869 10 C -0.214144 11 C 0.272256 15 S 1.220362 16 O -0.558805 17 O -0.703601 APT charges: 1 1 C -0.104381 2 C -0.271597 3 C 0.210354 4 C -0.146033 5 C -0.105655 6 C -0.263741 7 H 0.207814 8 H 0.181976 9 H 0.180915 10 C -0.821051 11 C 0.101578 12 H 0.173435 13 H 0.194149 14 H 0.129594 15 S 1.587681 16 O -0.760380 17 O -0.817150 18 H 0.108383 19 H 0.214086 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077596 2 C -0.090682 3 C 0.210354 4 C -0.146033 5 C 0.067780 6 C -0.069593 10 C -0.399151 11 C 0.339555 15 S 1.587681 16 O -0.760380 17 O -0.817150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9708 Y= -0.9227 Z= 0.8325 Tot= 4.1607 N-N= 3.411016172562D+02 E-N=-6.104208458291D+02 KE=-3.436849640101D+01 Exact polarizability: 142.007 -3.484 102.854 -8.204 0.301 38.575 Approx polarizability: 106.383 -5.825 95.493 -10.284 0.276 30.854 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 --- -1.3249 -0.6473 -0.0646 0.7178 0.8453 1.3325 Low frequencies --- 46.0921 115.6946 147.1188 Diagonal vibrational polarizability: 36.8546153 35.4204869 54.2472852 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 -- 46.0921 115.6946 147.1188 Red. masses -- 5.4264 4.9244 3.6114 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5100 3.4733 5.3360 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.11 0.06 0.05 0.21 0.00 -0.04 0.03 2 6 0.03 -0.01 -0.05 0.04 0.02 0.16 0.04 0.02 0.16 3 6 0.00 0.02 -0.13 0.02 0.00 -0.06 0.00 0.06 0.09 4 6 -0.02 0.02 -0.06 0.02 0.00 -0.14 -0.04 0.05 0.08 5 6 -0.01 0.00 0.10 0.02 0.01 -0.20 -0.09 -0.01 -0.10 6 6 0.02 -0.02 0.19 0.04 0.03 -0.03 -0.07 -0.06 -0.17 7 1 0.06 0.34 -0.25 0.00 0.20 -0.19 -0.10 0.26 -0.12 8 1 0.06 -0.04 0.17 0.08 0.07 0.42 0.03 -0.07 0.05 9 1 0.05 -0.01 -0.12 0.05 0.03 0.31 0.10 0.03 0.28 10 6 0.01 0.09 -0.25 0.01 0.01 -0.18 -0.01 0.09 -0.09 11 6 -0.02 0.01 -0.14 0.06 -0.03 0.01 -0.07 0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 -0.02 -0.19 13 1 0.02 -0.04 0.32 0.04 0.04 -0.06 -0.11 -0.11 -0.36 14 1 -0.01 0.02 -0.20 0.06 -0.03 0.00 -0.09 0.04 0.39 15 16 -0.09 -0.01 0.04 -0.04 -0.08 -0.01 0.02 -0.02 -0.05 16 8 -0.01 0.05 -0.15 -0.13 -0.12 0.19 0.08 0.01 -0.04 17 8 0.14 -0.12 0.29 -0.03 0.20 0.00 0.09 -0.17 0.02 18 1 -0.05 -0.05 -0.15 0.23 -0.03 0.08 -0.17 0.32 0.11 19 1 0.05 0.01 -0.49 0.02 -0.05 -0.36 0.03 0.03 -0.27 4 5 6 A A A Frequencies -- 236.7051 270.8269 296.5338 Red. masses -- 3.8990 4.8835 5.1620 Frc consts -- 0.1287 0.2110 0.2674 IR Inten -- 13.4644 3.1960 19.9462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.12 0.09 -0.06 -0.08 -0.01 -0.02 -0.05 2 6 -0.07 0.00 0.13 0.12 -0.03 0.10 0.02 0.04 0.01 3 6 -0.04 -0.05 0.15 0.05 0.03 0.05 -0.02 0.09 0.02 4 6 -0.02 -0.04 0.14 0.08 0.03 0.06 -0.11 0.08 -0.03 5 6 0.01 0.01 0.13 0.08 0.00 0.10 -0.11 0.05 0.05 6 6 -0.05 0.04 -0.11 0.09 -0.06 -0.09 -0.08 -0.02 0.03 7 1 -0.15 0.24 -0.12 0.04 0.37 -0.13 0.03 0.29 0.00 8 1 -0.13 0.05 -0.31 0.08 -0.07 -0.20 0.01 -0.07 -0.13 9 1 -0.10 0.00 0.24 0.17 -0.02 0.20 0.07 0.05 0.03 10 6 -0.02 0.02 -0.08 0.01 0.06 -0.10 0.03 0.17 0.01 11 6 0.02 -0.13 -0.09 0.09 0.00 -0.07 0.03 -0.12 -0.13 12 1 0.07 0.03 0.23 0.05 0.00 0.21 -0.15 0.04 0.10 13 1 -0.05 0.06 -0.29 0.06 -0.09 -0.22 -0.10 -0.07 0.06 14 1 0.11 -0.06 -0.31 0.12 0.06 -0.29 0.19 -0.02 -0.46 15 16 0.02 -0.05 -0.03 -0.12 0.01 0.08 0.15 0.06 0.01 16 8 0.04 -0.02 -0.07 0.03 0.10 0.04 -0.21 -0.13 0.16 17 8 0.11 0.21 0.07 -0.29 -0.10 -0.12 0.07 -0.19 -0.08 18 1 -0.05 -0.37 -0.12 0.13 -0.21 -0.06 0.17 -0.49 -0.05 19 1 0.05 -0.04 -0.27 0.07 -0.04 -0.41 0.04 0.14 -0.10 7 8 9 A A A Frequencies -- 341.1201 351.4039 431.1321 Red. masses -- 3.8776 4.5263 3.4637 Frc consts -- 0.2658 0.3293 0.3793 IR Inten -- 7.5976 13.1076 39.4334 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.07 -0.01 -0.07 0.08 -0.01 0.06 -0.07 2 6 0.16 0.08 0.07 0.00 0.02 -0.15 0.00 0.03 0.08 3 6 0.06 0.18 -0.01 -0.04 0.11 0.04 0.04 -0.05 -0.07 4 6 -0.03 0.16 -0.05 -0.06 0.11 0.06 -0.05 -0.07 -0.14 5 6 -0.07 0.05 0.10 -0.14 0.00 -0.15 -0.01 0.01 0.05 6 6 0.00 -0.07 -0.01 -0.07 -0.07 0.07 -0.04 0.07 0.03 7 1 -0.06 -0.42 0.12 -0.03 0.30 0.03 0.23 0.31 0.00 8 1 0.15 -0.15 -0.19 0.04 -0.11 0.19 -0.02 0.05 -0.17 9 1 0.29 0.10 0.20 0.05 0.01 -0.42 -0.03 0.04 0.30 10 6 -0.03 -0.08 0.09 -0.03 0.12 0.05 0.10 0.02 0.00 11 6 0.01 0.11 -0.07 0.08 -0.06 -0.02 -0.13 0.03 0.01 12 1 -0.16 0.05 0.26 -0.26 -0.03 -0.40 0.08 0.03 0.21 13 1 -0.04 -0.17 -0.02 -0.08 -0.12 0.16 -0.02 0.07 0.12 14 1 0.13 0.10 0.01 0.23 -0.01 -0.12 -0.20 -0.08 0.41 15 16 -0.05 -0.11 -0.03 0.06 -0.11 0.11 0.09 -0.03 0.13 16 8 -0.08 -0.11 -0.07 0.19 0.00 -0.09 -0.03 -0.10 -0.15 17 8 0.02 0.07 0.05 -0.08 0.11 -0.05 -0.08 0.03 -0.06 18 1 0.01 0.12 -0.07 -0.01 -0.23 -0.06 -0.18 0.41 -0.01 19 1 -0.23 0.00 0.38 -0.11 0.05 -0.15 0.09 -0.06 -0.27 10 11 12 A A A Frequencies -- 445.6671 468.6361 558.3111 Red. masses -- 3.0378 3.5956 4.0353 Frc consts -- 0.3555 0.4653 0.7411 IR Inten -- 9.9062 0.2469 5.8644 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.13 0.14 0.10 0.14 -0.03 -0.09 0.10 2 6 0.04 -0.03 -0.02 0.08 0.01 -0.14 -0.09 -0.15 -0.06 3 6 0.06 -0.01 0.26 0.10 -0.02 0.02 -0.15 0.01 0.09 4 6 0.02 -0.02 0.06 -0.05 -0.03 0.22 0.08 0.04 -0.07 5 6 0.03 0.03 -0.15 -0.01 0.08 0.04 0.13 0.05 0.07 6 6 0.08 0.04 0.16 -0.01 0.07 -0.14 0.19 -0.07 -0.11 7 1 -0.17 0.21 -0.05 0.11 -0.06 0.00 -0.20 0.34 0.05 8 1 0.00 0.02 -0.42 0.19 0.10 0.43 -0.11 0.07 0.28 9 1 -0.01 -0.04 -0.21 -0.03 -0.02 -0.43 -0.04 -0.15 -0.26 10 6 0.02 0.00 0.01 0.09 -0.06 -0.01 -0.12 0.15 0.10 11 6 -0.06 0.04 -0.02 -0.13 -0.03 -0.01 0.03 0.11 -0.06 12 1 0.01 0.01 -0.49 0.05 0.08 -0.04 0.08 0.04 0.24 13 1 0.11 0.05 0.42 -0.08 -0.02 -0.45 0.18 -0.02 -0.30 14 1 -0.07 0.02 0.05 -0.03 0.00 -0.08 0.02 0.04 0.22 15 16 -0.04 -0.01 -0.03 -0.01 0.00 0.02 0.02 0.01 0.01 16 8 -0.10 -0.04 -0.03 -0.11 -0.07 -0.08 -0.08 -0.13 -0.07 17 8 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.02 0.02 0.00 18 1 -0.08 0.11 -0.03 -0.27 -0.15 -0.07 0.05 0.36 -0.05 19 1 0.11 -0.07 -0.21 0.07 -0.07 -0.02 -0.07 0.09 -0.07 13 14 15 A A A Frequencies -- 578.4889 643.4228 692.2036 Red. masses -- 5.4963 7.7090 4.5201 Frc consts -- 1.0837 1.8804 1.2761 IR Inten -- 5.6330 72.2173 23.6661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 0.08 -0.05 -0.03 -0.03 -0.09 -0.08 -0.03 2 6 -0.08 0.25 -0.06 0.00 0.06 0.05 -0.06 -0.02 0.08 3 6 0.14 0.02 0.13 0.00 0.02 -0.10 -0.08 0.01 -0.21 4 6 0.18 0.03 0.01 0.05 0.04 0.16 0.06 0.06 0.28 5 6 0.05 -0.28 0.05 0.00 -0.03 -0.05 0.05 0.04 -0.06 6 6 -0.17 -0.06 -0.01 0.00 -0.03 0.05 0.14 -0.04 0.05 7 1 0.04 0.10 -0.06 0.12 -0.20 -0.01 0.14 -0.22 -0.03 8 1 -0.11 -0.15 0.10 -0.04 -0.07 -0.17 -0.16 0.01 -0.18 9 1 -0.11 0.22 -0.33 0.05 0.07 0.15 0.03 0.00 0.30 10 6 0.09 -0.11 -0.04 -0.02 -0.01 -0.08 -0.08 -0.10 -0.11 11 6 0.09 0.19 -0.11 0.13 -0.11 0.06 -0.06 0.14 -0.04 12 1 0.01 -0.27 0.00 -0.06 -0.05 -0.32 -0.07 0.00 -0.50 13 1 -0.09 0.15 -0.20 0.01 0.01 0.08 0.16 0.02 0.03 14 1 0.09 0.17 -0.03 0.46 -0.12 0.31 0.07 0.20 -0.21 15 16 0.02 0.00 0.02 -0.09 0.25 0.01 0.10 -0.03 0.07 16 8 -0.09 -0.02 -0.01 0.13 -0.44 -0.12 -0.12 0.06 -0.03 17 8 -0.01 -0.01 -0.01 -0.07 0.02 0.05 0.01 0.00 -0.03 18 1 0.15 0.26 -0.07 0.00 -0.09 0.00 -0.21 -0.08 -0.10 19 1 0.11 -0.16 -0.24 0.03 0.09 0.17 -0.25 -0.04 0.05 16 17 18 A A A Frequencies -- 742.9116 798.4134 831.0016 Red. masses -- 4.8006 1.2224 5.2352 Frc consts -- 1.5611 0.4591 2.1301 IR Inten -- 26.7466 50.0167 8.1607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.03 0.02 0.01 0.06 -0.22 -0.17 0.06 2 6 -0.01 0.04 0.01 0.00 -0.01 0.05 -0.05 0.27 0.01 3 6 0.01 -0.03 -0.14 -0.01 0.00 -0.02 0.10 0.08 0.06 4 6 0.07 -0.06 0.14 0.00 -0.01 -0.04 -0.07 -0.02 -0.08 5 6 0.08 -0.12 -0.03 0.00 0.00 0.05 0.06 0.15 -0.03 6 6 -0.01 0.01 0.01 -0.01 0.01 0.06 0.27 -0.12 -0.04 7 1 0.25 0.05 0.16 0.04 -0.15 0.00 0.09 -0.19 -0.03 8 1 -0.02 0.01 0.08 -0.06 -0.03 -0.54 -0.23 -0.13 -0.05 9 1 0.01 0.06 0.35 -0.06 -0.04 -0.40 0.12 0.25 -0.28 10 6 0.20 0.37 0.16 0.01 0.05 -0.03 0.11 0.00 -0.05 11 6 -0.02 0.00 0.01 0.01 -0.01 -0.02 -0.14 -0.19 0.09 12 1 0.14 -0.11 -0.14 -0.03 -0.02 -0.34 -0.02 0.14 0.22 13 1 0.07 0.15 0.11 -0.08 -0.04 -0.55 0.31 0.02 -0.02 14 1 -0.02 0.02 -0.08 -0.07 -0.05 0.08 -0.21 -0.18 0.04 15 16 -0.09 -0.10 -0.06 0.00 -0.01 0.01 -0.01 -0.01 0.00 16 8 -0.06 -0.01 -0.02 0.01 0.01 0.01 0.01 0.03 -0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 18 1 -0.13 -0.08 -0.04 0.05 0.10 0.01 -0.20 -0.20 0.05 19 1 0.20 0.39 0.39 -0.01 0.11 0.18 0.07 0.05 0.12 19 20 21 A A A Frequencies -- 862.7880 881.2990 902.3482 Red. masses -- 1.7942 2.9485 1.4702 Frc consts -- 0.7869 1.3492 0.7053 IR Inten -- 82.8114 5.0248 11.7231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.02 -0.09 -0.02 0.02 -0.03 -0.02 -0.06 2 6 -0.01 0.01 -0.03 -0.06 -0.14 0.06 -0.03 -0.01 -0.09 3 6 0.00 -0.03 -0.08 0.01 -0.10 0.04 0.02 0.00 0.07 4 6 -0.02 0.03 -0.01 -0.06 0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 0.07 0.03 -0.08 0.16 -0.04 -0.02 0.05 0.10 6 6 0.03 -0.02 0.05 -0.02 -0.01 -0.03 0.01 0.00 0.04 7 1 0.21 0.51 0.11 0.24 -0.27 -0.02 -0.08 -0.19 -0.05 8 1 -0.05 -0.03 -0.15 -0.18 0.09 -0.04 0.01 0.03 0.41 9 1 0.01 0.02 0.19 -0.23 -0.17 -0.21 0.06 0.03 0.54 10 6 0.05 -0.09 0.17 0.22 -0.02 -0.06 0.04 0.01 -0.06 11 6 0.01 0.02 0.02 0.08 0.15 -0.02 0.03 -0.02 -0.04 12 1 -0.11 0.04 -0.25 -0.18 0.15 0.27 -0.11 0.01 -0.53 13 1 -0.03 -0.07 -0.35 -0.03 -0.07 0.20 -0.04 -0.05 -0.24 14 1 0.08 0.05 -0.07 0.30 0.19 -0.10 -0.09 -0.07 0.13 15 16 -0.03 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 16 8 0.01 0.00 0.01 0.02 -0.02 0.01 0.01 0.01 0.01 17 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 0.03 -0.07 0.03 0.10 0.00 -0.01 0.09 0.18 0.00 19 1 0.07 -0.29 -0.49 0.42 0.06 0.17 0.11 0.07 0.13 22 23 24 A A A Frequencies -- 949.1314 971.6033 984.8589 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7993 6.7451 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.05 -0.01 0.01 -0.09 -0.02 -0.02 -0.14 2 6 0.00 -0.02 -0.11 0.02 0.00 0.08 0.01 0.01 0.08 3 6 0.00 -0.01 0.05 0.00 -0.01 0.00 0.00 0.01 -0.02 4 6 -0.01 0.01 -0.04 -0.01 0.01 -0.11 0.01 0.00 0.05 5 6 0.02 -0.04 -0.08 0.05 -0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 -0.01 0.00 0.01 0.01 0.15 7 1 -0.17 -0.11 -0.05 -0.01 0.00 0.00 0.07 0.03 0.02 8 1 -0.03 0.00 -0.24 0.05 0.05 0.43 0.07 0.03 0.55 9 1 0.03 0.02 0.47 -0.07 -0.03 -0.35 -0.02 -0.02 -0.28 10 6 -0.01 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 0.01 11 6 -0.05 0.06 0.07 -0.08 0.08 0.10 0.03 -0.02 -0.03 12 1 0.08 -0.01 0.37 -0.01 -0.06 -0.40 0.04 0.03 0.40 13 1 -0.03 0.02 -0.46 0.04 0.07 -0.03 -0.08 -0.06 -0.57 14 1 0.20 0.16 -0.23 0.24 0.21 -0.33 -0.07 -0.06 0.10 15 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.02 -0.02 0.02 -0.03 -0.02 -0.01 0.01 0.01 17 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.13 -0.33 0.02 -0.13 -0.46 0.05 0.03 0.14 -0.02 19 1 0.08 0.05 0.08 -0.01 0.01 0.02 -0.04 -0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1909 1068.0011 1084.6900 Red. masses -- 1.8459 6.4736 2.4123 Frc consts -- 1.1949 4.3505 1.6722 IR Inten -- 79.0979 151.0602 78.6386 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.01 0.03 -0.11 0.01 -0.02 0.03 0.00 2 6 -0.08 -0.04 -0.01 -0.11 -0.03 0.02 0.03 -0.05 -0.01 3 6 0.05 0.08 0.06 0.08 0.10 -0.02 -0.02 0.00 0.06 4 6 0.04 -0.06 -0.01 0.07 -0.11 0.02 -0.02 0.06 -0.04 5 6 -0.06 -0.02 0.00 -0.12 0.01 0.01 0.04 -0.01 0.01 6 6 0.02 0.07 -0.01 0.03 0.11 -0.01 -0.03 -0.03 0.01 7 1 0.65 -0.06 0.12 0.10 0.11 0.03 0.59 -0.06 0.11 8 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 9 1 0.09 -0.02 0.08 0.21 0.00 -0.05 -0.11 -0.05 0.07 10 6 0.01 0.02 -0.03 0.04 0.01 0.03 0.03 0.01 -0.03 11 6 -0.06 0.04 -0.02 -0.03 0.06 -0.01 0.16 -0.10 0.13 12 1 0.15 0.01 0.02 0.24 0.06 0.00 -0.08 -0.03 -0.01 13 1 -0.03 -0.05 0.00 -0.11 -0.21 0.03 0.03 0.11 -0.02 14 1 -0.10 0.04 -0.15 -0.36 0.05 -0.34 0.33 -0.05 0.23 15 16 -0.05 0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 16 8 0.04 -0.03 0.02 0.04 -0.04 0.01 -0.13 0.08 -0.09 17 8 0.09 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 18 1 0.09 -0.09 0.04 0.29 -0.03 0.12 -0.21 -0.01 -0.04 19 1 -0.60 -0.03 -0.04 -0.20 -0.03 -0.10 -0.52 -0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0286 1131.4068 1150.4769 Red. masses -- 2.5043 1.3015 1.4232 Frc consts -- 1.7985 0.9816 1.1099 IR Inten -- 7.1176 20.6169 8.3839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.01 -0.01 -0.03 0.00 0.08 0.06 -0.01 2 6 0.08 0.03 -0.03 -0.01 -0.01 0.00 -0.06 0.04 0.01 3 6 -0.02 -0.11 0.05 0.01 0.01 0.00 0.02 0.03 -0.01 4 6 -0.07 0.07 0.02 -0.01 -0.02 -0.02 0.03 0.01 -0.01 5 6 0.08 0.00 -0.02 -0.01 0.00 0.00 -0.05 -0.08 0.01 6 6 0.02 -0.12 0.01 -0.01 0.02 0.00 0.09 -0.03 -0.01 7 1 0.50 0.01 0.11 0.04 0.03 0.01 -0.12 -0.02 -0.03 8 1 0.15 -0.12 0.00 -0.03 0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 0.11 0.13 0.00 -0.02 -0.40 0.00 0.04 10 6 -0.04 0.03 -0.02 0.00 0.00 0.01 0.01 0.00 0.01 11 6 -0.12 0.04 -0.12 -0.03 0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 0.07 0.18 0.02 -0.03 -0.46 -0.13 0.06 13 1 0.12 0.14 -0.02 0.01 0.05 -0.01 -0.08 -0.41 0.04 14 1 -0.21 -0.02 -0.04 0.48 -0.01 0.34 0.07 -0.02 0.08 15 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.10 -0.04 0.09 0.04 0.01 0.09 -0.01 0.01 0.00 17 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.09 0.10 -0.01 -0.68 0.01 -0.34 -0.15 -0.03 -0.07 19 1 -0.34 0.01 0.03 0.00 -0.01 -0.01 0.03 -0.01 -0.03 31 32 33 A A A Frequencies -- 1156.8467 1199.9778 1236.7695 Red. masses -- 1.4209 1.1320 1.2292 Frc consts -- 1.1204 0.9604 1.1078 IR Inten -- 9.1049 54.9387 25.8340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 2 6 0.03 -0.09 0.00 -0.01 0.01 -0.01 -0.04 -0.01 0.01 3 6 -0.02 0.07 -0.01 -0.02 0.00 0.02 0.06 0.02 -0.02 4 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 -0.01 7 1 -0.02 -0.08 -0.01 0.37 0.57 0.02 -0.26 0.33 -0.09 8 1 -0.29 0.37 0.01 -0.04 0.08 0.00 0.20 -0.28 -0.01 9 1 0.40 -0.04 -0.05 0.20 0.03 0.00 -0.37 -0.05 0.04 10 6 0.05 -0.03 0.00 -0.06 -0.06 -0.04 0.03 -0.02 -0.01 11 6 -0.04 -0.05 -0.01 0.00 -0.01 0.01 0.03 0.01 0.01 12 1 -0.32 -0.10 0.05 -0.05 -0.01 0.01 -0.30 -0.02 0.04 13 1 0.23 0.59 -0.07 -0.03 -0.08 0.01 0.22 0.50 -0.06 14 1 -0.15 -0.07 0.03 0.01 0.01 -0.03 0.03 0.01 -0.02 15 16 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 0.02 0.00 0.02 0.01 -0.06 0.00 -0.03 19 1 0.14 -0.05 -0.10 0.34 0.19 0.56 -0.26 0.07 0.26 34 35 36 A A A Frequencies -- 1245.9237 1265.1642 1268.5884 Red. masses -- 1.2916 1.2153 1.1295 Frc consts -- 1.1813 1.1461 1.0709 IR Inten -- 29.8671 18.2069 26.2001 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.04 0.02 0.00 -0.02 0.01 0.00 2 6 -0.08 -0.01 0.01 0.02 -0.02 0.00 0.01 -0.02 0.00 3 6 -0.06 0.05 0.02 -0.01 -0.02 0.00 -0.01 0.01 0.00 4 6 0.08 0.02 -0.02 0.03 0.02 -0.02 0.01 0.02 -0.01 5 6 -0.01 -0.01 0.00 0.04 0.03 0.00 0.03 0.01 0.00 6 6 0.01 0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 7 1 0.31 -0.26 0.09 -0.18 0.11 -0.06 -0.10 0.13 -0.04 8 1 0.34 -0.42 -0.01 -0.05 0.03 0.00 -0.02 0.01 0.00 9 1 -0.07 -0.01 0.01 0.17 0.00 -0.03 -0.01 -0.02 0.00 10 6 -0.02 0.00 0.00 0.05 -0.01 -0.01 0.04 -0.02 -0.01 11 6 0.01 -0.01 0.02 0.05 -0.01 0.04 0.04 0.06 -0.03 12 1 -0.28 -0.04 0.04 -0.13 0.01 0.00 0.04 0.02 0.00 13 1 0.00 0.00 0.00 -0.12 -0.20 0.02 -0.07 -0.12 0.02 14 1 -0.27 -0.05 -0.05 -0.40 0.03 -0.47 -0.45 -0.17 0.48 15 16 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.02 -0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.27 -0.11 -0.10 -0.50 0.27 -0.21 -0.06 -0.67 -0.03 19 1 0.45 -0.04 -0.21 -0.28 0.01 0.09 -0.14 0.01 0.10 37 38 39 A A A Frequencies -- 1272.8680 1294.1378 1354.1150 Red. masses -- 1.8488 1.5701 4.1433 Frc consts -- 1.7649 1.5493 4.4761 IR Inten -- 24.5039 39.6227 5.3435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 0.01 0.14 -0.09 -0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 -0.04 4 6 -0.05 -0.16 0.01 0.09 0.03 0.00 0.20 0.03 -0.02 5 6 -0.02 0.04 0.00 0.06 0.01 -0.01 0.08 0.15 -0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 0.01 7 1 0.05 -0.14 0.04 -0.19 0.09 -0.07 0.05 -0.03 0.05 8 1 -0.01 0.04 0.00 0.21 -0.28 -0.01 -0.34 0.17 0.03 9 1 0.65 0.12 -0.09 0.34 0.01 -0.04 -0.44 -0.15 0.07 10 6 -0.09 0.06 0.01 0.10 -0.02 -0.01 -0.20 0.07 0.03 11 6 0.09 0.09 0.00 -0.12 -0.05 -0.02 -0.09 -0.06 0.02 12 1 -0.63 -0.05 0.08 -0.39 -0.04 0.05 -0.47 0.08 0.05 13 1 0.05 0.08 -0.01 -0.17 -0.33 0.04 -0.22 -0.09 0.03 14 1 0.04 0.03 0.08 0.40 0.02 0.16 0.07 -0.03 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 0.01 -0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.00 -0.14 -0.02 0.27 0.01 0.13 -0.01 -0.09 0.03 19 1 -0.07 0.00 -0.10 -0.30 -0.01 0.08 0.16 0.05 -0.03 40 41 42 A A A Frequencies -- 1490.1833 1532.3128 1638.7734 Red. masses -- 4.9344 5.0437 10.4079 Frc consts -- 6.4560 6.9775 16.4684 IR Inten -- 14.7247 38.8974 4.0148 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 -0.02 0.01 0.19 -0.01 -0.06 0.33 -0.01 2 6 -0.04 0.18 -0.01 -0.21 -0.07 0.03 -0.13 -0.19 0.03 3 6 -0.23 -0.11 0.04 0.25 -0.20 -0.03 0.13 0.47 -0.05 4 6 0.26 -0.04 -0.03 0.16 0.23 -0.03 0.04 -0.38 0.02 5 6 -0.03 0.18 -0.01 -0.21 0.02 0.02 0.15 0.21 -0.03 6 6 -0.19 -0.18 0.03 0.06 -0.18 0.01 -0.16 -0.45 0.05 7 1 0.01 -0.04 0.00 -0.08 0.01 -0.02 0.03 0.04 0.01 8 1 -0.23 0.47 0.00 0.20 -0.13 -0.02 0.11 -0.02 -0.01 9 1 -0.04 0.15 0.00 0.49 0.01 -0.06 0.02 -0.08 0.00 10 6 0.08 0.00 -0.01 -0.09 0.06 0.01 -0.01 -0.03 0.01 11 6 -0.07 -0.02 0.01 -0.04 -0.06 0.02 0.00 0.03 0.00 12 1 0.04 0.16 -0.01 0.46 0.10 -0.06 -0.10 0.09 0.00 13 1 0.13 0.52 -0.05 0.16 0.15 -0.03 0.06 0.12 -0.02 14 1 0.07 0.01 0.04 -0.15 -0.05 0.03 0.17 0.03 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.08 0.00 -0.08 -0.06 -0.03 0.04 0.00 0.02 19 1 -0.12 -0.01 0.00 -0.13 0.03 0.03 0.23 0.01 -0.04 43 44 45 A A A Frequencies -- 1649.9086 2652.9289 2655.3257 Red. masses -- 10.9565 1.0842 1.0856 Frc consts -- 17.5728 4.4960 4.5099 IR Inten -- 16.7899 67.9753 87.5093 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.02 -0.03 -0.16 0.08 0.72 0.07 -0.03 -0.31 8 1 -0.01 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 0.01 0.01 0.04 -0.07 0.00 -0.02 0.03 11 6 0.03 0.00 -0.01 -0.01 0.02 0.03 -0.03 0.04 0.06 12 1 -0.13 -0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 -0.02 -0.01 0.04 -0.22 -0.04 0.09 -0.52 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.07 0.02 0.12 0.01 -0.30 0.28 0.01 -0.68 19 1 0.00 0.00 0.02 0.04 -0.51 0.15 -0.02 0.23 -0.07 46 47 48 A A A Frequencies -- 2719.9719 2734.2534 2747.4210 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6263 4.7569 IR Inten -- 60.5114 89.7888 13.9910 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 0.03 0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 -0.01 0.00 0.04 -0.12 0.03 0.57 -0.01 0.00 0.03 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 0.08 9 1 0.00 0.00 0.00 0.01 -0.12 0.01 -0.04 0.34 -0.02 10 6 0.00 0.00 0.00 0.01 -0.06 -0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 -0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 -0.04 14 1 -0.15 0.76 0.19 0.01 -0.05 -0.01 -0.01 0.03 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.03 -0.54 -0.02 0.00 0.04 0.01 0.00 -0.02 19 1 0.00 0.06 -0.02 -0.04 0.74 -0.27 0.00 0.05 -0.02 49 50 51 A A A Frequencies -- 2752.0923 2757.7812 2766.7505 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7348 213.2216 135.8753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 -0.01 -0.01 0.00 -0.03 -0.03 0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.01 0.00 -0.02 -0.01 0.00 0.03 -0.01 0.00 0.04 8 1 0.48 0.36 -0.09 0.15 0.11 -0.03 0.41 0.31 -0.07 9 1 0.04 -0.32 0.02 -0.08 0.71 -0.04 -0.06 0.48 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.69 -0.03 -0.04 0.31 -0.01 0.04 -0.35 0.01 13 1 0.15 -0.07 -0.01 -0.53 0.23 0.05 0.54 -0.24 -0.05 14 1 0.00 0.03 0.01 0.00 0.01 0.00 0.01 -0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 0.06 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.074792620.956573181.15828 X 0.99998 0.00026 -0.00617 Y -0.00032 0.99996 -0.00942 Z 0.00616 0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42548 0.68858 0.56732 Zero-point vibrational energy 356048.1 (Joules/Mol) 85.09755 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.32 166.46 211.67 340.57 389.66 (Kelvin) 426.65 490.80 505.59 620.30 641.21 674.26 803.28 832.32 925.74 995.93 1068.88 1148.74 1195.62 1241.36 1267.99 1298.28 1365.59 1397.92 1416.99 1508.11 1536.61 1560.63 1588.45 1627.84 1655.28 1664.44 1726.50 1779.43 1792.60 1820.29 1825.21 1831.37 1861.97 1948.27 2144.04 2204.65 2357.83 2373.85 3816.97 3820.42 3913.43 3933.98 3952.92 3959.64 3967.83 3980.73 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.978 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644562D-46 -46.190735 -106.358099 Total V=0 0.153506D+17 16.186126 37.269931 Vib (Bot) 0.844449D-60 -60.073427 -138.324177 Vib (Bot) 1 0.448664D+01 0.651921 1.501103 Vib (Bot) 2 0.176808D+01 0.247503 0.569896 Vib (Bot) 3 0.137940D+01 0.139691 0.321651 Vib (Bot) 4 0.829612D+00 -0.081125 -0.186797 Vib (Bot) 5 0.713297D+00 -0.146730 -0.337857 Vib (Bot) 6 0.642578D+00 -0.192074 -0.442267 Vib (Bot) 7 0.543954D+00 -0.264438 -0.608891 Vib (Bot) 8 0.524557D+00 -0.280208 -0.645202 Vib (Bot) 9 0.403785D+00 -0.393850 -0.906872 Vib (Bot) 10 0.386138D+00 -0.413258 -0.951561 Vib (Bot) 11 0.360339D+00 -0.443289 -1.020710 Vib (Bot) 12 0.278837D+00 -0.554649 -1.277127 Vib (Bot) 13 0.263813D+00 -0.578704 -1.332516 Vib (V=0) 0.201110D+03 2.303434 5.303853 Vib (V=0) 1 0.501441D+01 0.700220 1.612316 Vib (V=0) 2 0.233742D+01 0.368737 0.849049 Vib (V=0) 3 0.196723D+01 0.293854 0.676624 Vib (V=0) 4 0.146864D+01 0.166914 0.384334 Vib (V=0) 5 0.137109D+01 0.137065 0.315604 Vib (V=0) 6 0.131419D+01 0.118658 0.273221 Vib (V=0) 7 0.123884D+01 0.093015 0.214176 Vib (V=0) 8 0.122468D+01 0.088022 0.202679 Vib (V=0) 9 0.114268D+01 0.057926 0.133380 Vib (V=0) 10 0.113175D+01 0.053749 0.123761 Vib (V=0) 11 0.111632D+01 0.047787 0.110033 Vib (V=0) 12 0.107249D+01 0.030395 0.069987 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891615D+06 5.950177 13.700789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000669 -0.000001145 0.000001203 2 6 0.000000541 -0.000001461 -0.000002080 3 6 0.000000248 0.000011413 -0.000000968 4 6 -0.000004427 -0.000002427 0.000002128 5 6 0.000001128 -0.000000239 0.000000870 6 6 -0.000000899 0.000000605 -0.000000797 7 1 -0.000001070 -0.000001205 0.000005840 8 1 0.000000122 -0.000000408 -0.000000177 9 1 -0.000000001 -0.000000339 -0.000000567 10 6 -0.000004752 -0.000025348 -0.000016111 11 6 -0.000006410 0.000002220 0.000002799 12 1 0.000000364 0.000000139 0.000000829 13 1 -0.000000048 0.000000458 0.000000436 14 1 0.000002053 -0.000002656 -0.000001161 15 16 -0.000000906 0.000025830 0.000004771 16 8 0.000009292 -0.000007467 0.000002725 17 8 0.000002267 0.000001044 0.000002325 18 1 0.000003274 -0.000001458 -0.000003259 19 1 -0.000001444 0.000002445 0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025830 RMS 0.000006055 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021641 RMS 0.000002948 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03747 0.04168 0.04468 Eigenvalues --- 0.06089 0.07070 0.08311 0.08370 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11840 Eigenvalues --- 0.14165 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19374 0.21233 0.24580 0.25087 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33878 0.38441 0.40295 Eigenvalues --- 0.48161 0.49195 0.52694 0.53118 0.53610 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 65.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014261 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00000 0.00000 -0.00001 -0.00001 2.63724 R2 2.64468 0.00000 0.00000 0.00001 0.00001 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65588 0.00000 0.00000 0.00001 0.00001 2.65590 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66179 0.00000 0.00000 -0.00001 -0.00001 2.66178 R7 2.80359 0.00000 0.00000 0.00000 0.00000 2.80359 R8 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R9 2.83889 0.00000 0.00000 -0.00001 -0.00001 2.83888 R10 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10318 -0.00001 0.00000 -0.00005 -0.00005 2.10314 R14 3.47970 0.00002 0.00000 0.00015 0.00015 3.47985 R15 2.08986 0.00000 0.00000 -0.00001 -0.00001 2.08984 R16 2.09527 0.00000 0.00000 -0.00002 -0.00002 2.09525 R17 2.70754 0.00000 0.00000 0.00002 0.00002 2.70755 R18 2.09199 0.00000 0.00000 0.00002 0.00002 2.09201 R19 3.17322 -0.00001 0.00000 -0.00008 -0.00008 3.17314 R20 2.76838 0.00000 0.00000 -0.00001 -0.00001 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A3 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A4 2.09960 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A6 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09665 0.00000 0.00000 -0.00005 -0.00005 2.09660 A9 2.10385 0.00001 0.00000 0.00006 0.00006 2.10391 A10 2.09509 0.00000 0.00000 0.00001 0.00001 2.09510 A11 2.08059 0.00000 0.00000 -0.00002 -0.00002 2.08057 A12 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09335 0.00000 0.00000 -0.00001 -0.00001 2.09334 A15 2.09140 0.00000 0.00000 0.00001 0.00001 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A18 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A19 1.91810 0.00000 0.00000 0.00006 0.00006 1.91816 A20 1.98121 -0.00001 0.00000 -0.00003 -0.00003 1.98117 A21 1.96186 0.00000 0.00000 -0.00001 -0.00001 1.96184 A22 1.89510 0.00000 0.00000 0.00001 0.00001 1.89511 A23 1.82825 0.00000 0.00000 0.00004 0.00004 1.82830 A24 1.87186 0.00000 0.00000 -0.00006 -0.00006 1.87180 A25 1.97784 0.00000 0.00000 0.00003 0.00003 1.97787 A26 1.90106 0.00000 0.00000 -0.00001 -0.00001 1.90105 A27 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A28 1.79464 0.00000 0.00000 0.00002 0.00002 1.79466 A29 1.90222 0.00000 0.00000 0.00001 0.00001 1.90223 A30 1.91532 0.00000 0.00000 -0.00002 -0.00002 1.91530 A31 1.77644 0.00000 0.00000 0.00002 0.00002 1.77646 A32 1.80187 0.00000 0.00000 0.00001 0.00001 1.80188 A33 1.91199 0.00000 0.00000 0.00005 0.00005 1.91205 A34 2.08412 0.00000 0.00000 0.00002 0.00002 2.08414 D1 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D2 -3.13723 0.00000 0.00000 -0.00001 -0.00001 -3.13724 D3 3.13573 0.00000 0.00000 0.00000 0.00000 3.13574 D4 0.00287 0.00000 0.00000 -0.00001 -0.00001 0.00286 D5 -0.01093 0.00000 0.00000 0.00006 0.00006 -0.01087 D6 3.13660 0.00000 0.00000 0.00005 0.00005 3.13665 D7 3.13216 0.00000 0.00000 0.00005 0.00005 3.13221 D8 -0.00350 0.00000 0.00000 0.00005 0.00005 -0.00345 D9 0.01710 0.00000 0.00000 -0.00010 -0.00010 0.01700 D10 -3.09342 0.00000 0.00000 -0.00014 -0.00014 -3.09356 D11 -3.13324 0.00000 0.00000 -0.00008 -0.00008 -3.13333 D12 0.03943 0.00000 0.00000 -0.00013 -0.00013 0.03930 D13 -0.01469 0.00000 0.00000 0.00013 0.00013 -0.01456 D14 3.08787 0.00000 0.00000 0.00018 0.00018 3.08805 D15 3.09569 0.00000 0.00000 0.00018 0.00018 3.09587 D16 -0.08493 0.00000 0.00000 0.00022 0.00022 -0.08471 D17 1.69234 0.00000 0.00000 -0.00016 -0.00016 1.69218 D18 -2.46489 0.00000 0.00000 -0.00013 -0.00013 -2.46502 D19 -0.33644 0.00000 0.00000 -0.00025 -0.00025 -0.33669 D20 -1.41779 0.00000 0.00000 -0.00021 -0.00021 -1.41800 D21 0.70817 0.00000 0.00000 -0.00018 -0.00018 0.70799 D22 2.83662 0.00000 0.00000 -0.00029 -0.00029 2.83632 D23 -0.00043 0.00000 0.00000 -0.00008 -0.00008 -0.00051 D24 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D25 -3.10240 0.00000 0.00000 -0.00012 -0.00012 -3.10252 D26 0.03697 0.00000 0.00000 -0.00012 -0.00012 0.03685 D27 -2.82578 0.00000 0.00000 -0.00018 -0.00018 -2.82597 D28 -0.83982 0.00000 0.00000 -0.00015 -0.00015 -0.83997 D29 1.28862 0.00000 0.00000 -0.00020 -0.00020 1.28842 D30 0.27651 0.00000 0.00000 -0.00014 -0.00014 0.27637 D31 2.26248 0.00000 0.00000 -0.00011 -0.00011 2.26237 D32 -1.89227 0.00000 0.00000 -0.00016 -0.00016 -1.89243 D33 0.01330 0.00000 0.00000 -0.00002 -0.00002 0.01328 D34 -3.13422 0.00000 0.00000 -0.00002 -0.00002 -3.13424 D35 -3.12607 0.00000 0.00000 -0.00002 -0.00002 -3.12609 D36 0.00959 0.00000 0.00000 -0.00001 -0.00001 0.00957 D37 -0.41592 0.00000 0.00000 0.00005 0.00005 -0.41587 D38 -2.39849 0.00000 0.00000 -0.00002 -0.00002 -2.39850 D39 1.72279 0.00000 0.00000 0.00011 0.00011 1.72290 D40 -0.25977 0.00000 0.00000 0.00004 0.00004 -0.25973 D41 -2.59368 0.00000 0.00000 0.00013 0.00013 -2.59354 D42 1.70695 0.00000 0.00000 0.00007 0.00007 1.70701 D43 1.10368 0.00000 0.00000 0.00001 0.00001 1.10369 D44 -3.07669 0.00000 0.00000 0.00005 0.00005 -3.07664 D45 -1.05447 0.00000 0.00000 0.00006 0.00006 -1.05441 D46 -0.46570 0.00000 0.00000 0.00003 0.00003 -0.46567 D47 1.43328 0.00000 0.00000 0.00007 0.00007 1.43336 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-5.316364D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.113 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8763 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9085 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.298 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7409 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9592 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3051 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1292 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5414 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0399 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2092 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7125 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2313 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.94 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8286 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9004 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0508 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0479 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.8989 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5148 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4062 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5815 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7512 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.2495 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3222 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.923 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5738 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.8255 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9894 -DE/DX = 0.0 ! ! A30 A(16,11,18) 109.7398 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7825 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.2394 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5492 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.4113 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.25 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.75 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6644 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1643 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6262 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7137 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4595 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9795 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2399 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5215 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2591 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8417 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9222 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3701 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8659 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9639 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2278 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.2768 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2332 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.5751 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5261 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0248 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8481 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7547 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1182 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9055 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -48.1181 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8327 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8429 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 129.6304 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4189 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7622 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5776 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1108 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5493 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -23.8307 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -137.4231 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 98.7085 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -14.8839 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -148.6068 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 97.8008 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 63.2361 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -176.2813 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -60.4167 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -26.6828 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) 82.1211 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C8H8O2S1|PTH115|07-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-4.7913956286,-1.1070364716,0.2433516842|C,- 3.3963315456,-1.1276939626,0.2748457949|C,-2.664575643,0.0516066637,0. 0534300159|C,-3.3542738177,1.257418296,-0.1797513924|C,-4.75478089,1.2 702698317,-0.2069491766|C,-5.4726395747,0.090189585,-0.0039822944|H,-0 .8230281453,-0.0486199365,-1.0247083327|H,-5.3515689844,-2.0261483676, 0.4104723185|H,-2.8743474181,-2.0638351617,0.4638303743|C,-1.181692207 9,0.0140057539,0.027010525|C,-2.5719251902,2.5289683219,-0.3468456881| H,-5.2866396312,2.2043133975,-0.3849874144|H,-6.5606339061,0.102340053 2,-0.0325686423|H,-3.1843155635,3.4426967192,-0.2073735676|S,-0.395368 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00000024,-0.00000087,0.00000090,-0.00000060,0.00000080,0.00000107,0.00 000120,-0.00000584,-0.00000012,0.00000041,0.00000018,0.,0.00000034,0.0 0000057,0.00000475,0.00002535,0.00001611,0.00000641,-0.00000222,-0.000 00280,-0.00000036,-0.00000014,-0.00000083,0.00000005,-0.00000046,-0.00 000044,-0.00000205,0.00000266,0.00000116,0.00000091,-0.00002583,-0.000 00477,-0.00000929,0.00000747,-0.00000273,-0.00000227,-0.00000104,-0.00 000232,-0.00000327,0.00000146,0.00000326,0.00000144,-0.00000245,-0.000 00119|||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:08:09 2018.