Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10812. 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 21-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\D IEL_ALDER\PRODUCT_BS_2_OP_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 -0.78403 -1.17799 0.28036 C 0.58773 -0.61727 0.09021 C 0.89299 0.7501 0.0506 C -0.13899 1.83653 0.14104 H 1.42403 -2.6161 0.01956 H -0.91148 -1.56964 1.3668 C 1.65038 -1.55049 -0.00015 C 2.23962 1.1661 -0.04937 H 0.00743 2.6056 -0.66156 C 3.27564 0.23769 -0.10972 C 2.97654 -1.13175 -0.09012 H 2.47228 2.23067 -0.07905 H 4.31152 0.57014 -0.17967 H 3.78187 -1.86445 -0.1404 O -1.4955 1.38703 -0.04064 O -3.29709 -0.97176 -0.16916 S -2.24247 0.00074 -0.04154 H -0.11374 2.34377 1.14502 H -0.951 -2.11144 -0.38481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4941 estimate D2E/DX2 ! ! R2 R(1,6) 1.1619 estimate D2E/DX2 ! ! R3 R(1,17) 1.9026 estimate D2E/DX2 ! ! R4 R(1,19) 1.1583 estimate D2E/DX2 ! ! R5 R(2,3) 1.4016 estimate D2E/DX2 ! ! R6 R(2,7) 1.4171 estimate D2E/DX2 ! ! R7 R(3,4) 1.5012 estimate D2E/DX2 ! ! R8 R(3,8) 1.413 estimate D2E/DX2 ! ! R9 R(4,9) 1.1212 estimate D2E/DX2 ! ! R10 R(4,15) 1.4406 estimate D2E/DX2 ! ! R11 R(4,18) 1.1251 estimate D2E/DX2 ! ! R12 R(5,7) 1.0896 estimate D2E/DX2 ! ! R13 R(7,11) 1.3936 estimate D2E/DX2 ! ! R14 R(8,10) 1.3924 estimate D2E/DX2 ! ! R15 R(8,12) 1.0901 estimate D2E/DX2 ! ! R16 R(10,11) 1.4019 estimate D2E/DX2 ! ! R17 R(10,13) 1.0902 estimate D2E/DX2 ! ! R18 R(11,14) 1.0899 estimate D2E/DX2 ! ! R19 R(15,17) 1.5747 estimate D2E/DX2 ! ! R20 R(16,17) 1.4402 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.2556 estimate D2E/DX2 ! ! A2 A(2,1,17) 116.727 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.2051 estimate D2E/DX2 ! ! A4 A(6,1,17) 106.436 estimate D2E/DX2 ! ! A5 A(6,1,19) 104.4489 estimate D2E/DX2 ! ! A6 A(17,1,19) 106.9545 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.7286 estimate D2E/DX2 ! ! A8 A(1,2,7) 116.7076 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.5111 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.6853 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.7882 estimate D2E/DX2 ! ! A12 A(4,3,8) 116.511 estimate D2E/DX2 ! ! A13 A(3,4,9) 111.3173 estimate D2E/DX2 ! ! A14 A(3,4,15) 114.4515 estimate D2E/DX2 ! ! A15 A(3,4,18) 111.3836 estimate D2E/DX2 ! ! A16 A(9,4,15) 104.2838 estimate D2E/DX2 ! ! A17 A(9,4,18) 109.0626 estimate D2E/DX2 ! ! A18 A(15,4,18) 105.9226 estimate D2E/DX2 ! ! A19 A(2,7,5) 119.1511 estimate D2E/DX2 ! ! A20 A(2,7,11) 121.3194 estimate D2E/DX2 ! ! A21 A(5,7,11) 119.5201 estimate D2E/DX2 ! ! A22 A(3,8,10) 121.0553 estimate D2E/DX2 ! ! A23 A(3,8,12) 119.5284 estimate D2E/DX2 ! ! A24 A(10,8,12) 119.4163 estimate D2E/DX2 ! ! A25 A(8,10,11) 119.4703 estimate D2E/DX2 ! ! A26 A(8,10,13) 120.4264 estimate D2E/DX2 ! ! A27 A(11,10,13) 120.1015 estimate D2E/DX2 ! ! A28 A(7,11,10) 119.8324 estimate D2E/DX2 ! ! A29 A(7,11,14) 120.2722 estimate D2E/DX2 ! ! A30 A(10,11,14) 119.8947 estimate D2E/DX2 ! ! A31 A(4,15,17) 136.1739 estimate D2E/DX2 ! ! A32 A(1,17,15) 100.4681 estimate D2E/DX2 ! ! A33 A(1,17,16) 99.0889 estimate D2E/DX2 ! ! A34 A(15,17,16) 160.3617 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -103.6481 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 73.6659 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 17.9188 estimate D2E/DX2 ! ! D4 D(17,1,2,7) -164.7672 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 140.9823 estimate D2E/DX2 ! ! D6 D(19,1,2,7) -41.7037 estimate D2E/DX2 ! ! D7 D(2,1,17,15) -15.2079 estimate D2E/DX2 ! ! D8 D(2,1,17,16) 162.9979 estimate D2E/DX2 ! ! D9 D(6,1,17,15) 108.3433 estimate D2E/DX2 ! ! D10 D(6,1,17,16) -73.451 estimate D2E/DX2 ! ! D11 D(19,1,17,15) -140.4397 estimate D2E/DX2 ! ! D12 D(19,1,17,16) 37.7661 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -2.5394 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 175.9713 estimate D2E/DX2 ! ! D15 D(7,2,3,4) -179.8087 estimate D2E/DX2 ! ! D16 D(7,2,3,8) -1.2981 estimate D2E/DX2 ! ! D17 D(1,2,7,5) 3.1172 estimate D2E/DX2 ! ! D18 D(1,2,7,11) -175.7614 estimate D2E/DX2 ! ! D19 D(3,2,7,5) -179.3949 estimate D2E/DX2 ! ! D20 D(3,2,7,11) 1.7266 estimate D2E/DX2 ! ! D21 D(2,3,4,9) -131.7569 estimate D2E/DX2 ! ! D22 D(2,3,4,15) -13.8278 estimate D2E/DX2 ! ! D23 D(2,3,4,18) 106.2844 estimate D2E/DX2 ! ! D24 D(8,3,4,9) 49.6875 estimate D2E/DX2 ! ! D25 D(8,3,4,15) 167.6167 estimate D2E/DX2 ! ! D26 D(8,3,4,18) -72.2711 estimate D2E/DX2 ! ! D27 D(2,3,8,10) 0.0034 estimate D2E/DX2 ! ! D28 D(2,3,8,12) -179.9516 estimate D2E/DX2 ! ! D29 D(4,3,8,10) 178.6185 estimate D2E/DX2 ! ! D30 D(4,3,8,12) -1.3365 estimate D2E/DX2 ! ! D31 D(3,4,15,17) 14.716 estimate D2E/DX2 ! ! D32 D(9,4,15,17) 136.5766 estimate D2E/DX2 ! ! D33 D(18,4,15,17) -108.3931 estimate D2E/DX2 ! ! D34 D(2,7,11,10) -0.83 estimate D2E/DX2 ! ! D35 D(2,7,11,14) 178.8724 estimate D2E/DX2 ! ! D36 D(5,7,11,10) -179.7045 estimate D2E/DX2 ! ! D37 D(5,7,11,14) -0.0021 estimate D2E/DX2 ! ! D38 D(3,8,10,11) 0.9151 estimate D2E/DX2 ! ! D39 D(3,8,10,13) -179.5681 estimate D2E/DX2 ! ! D40 D(12,8,10,11) -179.1298 estimate D2E/DX2 ! ! D41 D(12,8,10,13) 0.387 estimate D2E/DX2 ! ! D42 D(8,10,11,7) -0.5009 estimate D2E/DX2 ! ! D43 D(8,10,11,14) 179.7956 estimate D2E/DX2 ! ! D44 D(13,10,11,7) 179.9808 estimate D2E/DX2 ! ! D45 D(13,10,11,14) 0.2772 estimate D2E/DX2 ! ! D46 D(4,15,17,1) -0.5455 estimate D2E/DX2 ! ! D47 D(4,15,17,16) -175.2671 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 -0.784032 -1.177993 0.280356 2 6 0 0.587732 -0.617272 0.090213 3 6 0 0.892991 0.750102 0.050599 4 6 0 -0.138985 1.836530 0.141040 5 1 0 1.424033 -2.616102 0.019560 6 1 0 -0.911477 -1.569639 1.366802 7 6 0 1.650383 -1.550494 -0.000153 8 6 0 2.239622 1.166096 -0.049365 9 1 0 0.007427 2.605598 -0.661560 10 6 0 3.275638 0.237689 -0.109717 11 6 0 2.976535 -1.131750 -0.090123 12 1 0 2.472282 2.230667 -0.079053 13 1 0 4.311520 0.570139 -0.179674 14 1 0 3.781868 -1.864452 -0.140399 15 8 0 -1.495498 1.387029 -0.040635 16 8 0 -3.297091 -0.971756 -0.169158 17 16 0 -2.242469 0.000740 -0.041540 18 1 0 -0.113739 2.343767 1.145023 19 1 0 -0.950999 -2.111441 -0.384806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494088 0.000000 3 C 2.565686 1.401593 0.000000 4 C 3.085910 2.559657 1.501159 0.000000 5 H 2.647966 2.167882 3.407976 4.720563 0.000000 6 H 1.161892 2.187307 3.220201 3.701516 2.892188 7 C 2.478673 1.417144 2.422594 3.833237 1.089561 8 C 3.840046 2.434877 1.412961 2.478610 3.869749 9 H 3.978589 3.359882 2.175835 1.121191 5.453150 10 C 4.317086 2.827679 2.442391 3.778733 3.404303 11 C 3.779055 2.450222 2.811107 4.309360 2.150719 12 H 4.727760 3.419201 2.168650 2.650000 4.959811 13 H 5.406685 3.917829 3.430999 4.638275 4.304580 14 H 4.636346 3.436735 3.901023 5.399034 2.479909 15 O 2.681148 2.893819 2.473637 1.440550 4.955032 16 O 2.561262 3.909576 4.535402 4.237491 5.002849 17 S 1.902647 2.899885 3.225080 2.797875 4.504979 18 H 3.687782 3.220627 2.179687 1.125126 5.313352 19 H 1.158293 2.196788 3.431954 4.064770 2.461498 6 7 8 9 10 6 H 0.000000 7 C 2.903801 0.000000 8 C 4.406722 2.780195 0.000000 9 H 4.731938 4.517728 2.725737 0.000000 10 C 4.793587 2.418896 1.392448 4.073417 0.000000 11 C 4.175047 1.393600 2.413462 4.807277 1.401859 12 H 5.289863 3.870261 1.090103 2.560351 2.149019 13 H 5.852344 3.407486 2.159839 4.785449 1.090169 14 H 4.938224 2.159043 3.401622 5.873616 2.162454 15 O 3.326236 4.304329 3.741659 2.032054 4.908105 16 O 2.899619 4.984075 5.936325 4.894871 6.683342 17 S 2.494205 4.190744 4.631118 3.497391 5.523613 18 H 4.000040 4.425926 2.889945 1.829475 4.183039 19 H 1.833914 2.688830 4.586375 4.821372 4.843402 11 12 13 14 15 11 C 0.000000 12 H 3.400036 0.000000 13 H 2.164863 2.479975 0.000000 14 H 1.089927 4.299858 2.491848 0.000000 15 O 5.132814 4.056659 5.865842 6.199409 0.000000 16 O 6.276163 6.599189 7.763280 7.135082 2.970879 17 S 5.340683 5.215636 6.580127 6.307246 1.574727 18 H 4.811922 2.863330 4.948080 5.876833 2.056791 19 H 4.058590 5.537711 5.909912 4.745605 3.557278 16 17 18 19 16 O 0.000000 17 S 1.440230 0.000000 18 H 4.780533 3.380710 0.000000 19 H 2.617161 2.499407 4.784377 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785051 -1.177918 0.270696 2 6 0 0.587393 -0.617328 0.085130 3 6 0 0.892912 0.750017 0.046531 4 6 0 -0.139257 1.836543 0.133525 5 1 0 1.423735 -2.616237 0.017274 6 1 0 -0.916159 -1.569548 1.356711 7 6 0 1.650251 -1.550651 -0.001686 8 6 0 2.239908 1.165883 -0.048939 9 1 0 0.009905 2.605595 -0.668584 10 6 0 3.276032 0.237378 -0.105831 11 6 0 2.976735 -1.132033 -0.087231 12 1 0 2.472767 2.230432 -0.077854 13 1 0 4.312173 0.569730 -0.172331 14 1 0 3.782162 -1.864811 -0.134817 15 8 0 -1.495199 1.387170 -0.052675 16 8 0 -3.296577 -0.971444 -0.187203 17 16 0 -2.242294 0.000952 -0.056069 18 1 0 -0.117314 2.343781 1.137585 19 1 0 -0.949886 -2.111352 -0.395017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3331176 0.6578650 0.5194693 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 336.7854833749 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=1902581. 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) = -0.420318851626E-01 A.U. after 22 cycles NFock= 21 Conv=0.57D-08 -V/T= 0.9988 ********************************************************************** 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 -- -1.12197 -1.10481 -1.07878 -0.99045 -0.97944 Alpha occ. eigenvalues -- -0.91470 -0.84959 -0.80682 -0.78079 -0.68838 Alpha occ. eigenvalues -- -0.64493 -0.61308 -0.59765 -0.57783 -0.56154 Alpha occ. eigenvalues -- -0.53584 -0.52834 -0.51814 -0.50834 -0.49909 Alpha occ. eigenvalues -- -0.46987 -0.46073 -0.44770 -0.43437 -0.40295 Alpha occ. eigenvalues -- -0.38993 -0.35666 -0.34556 -0.30371 Alpha virt. eigenvalues -- -0.02584 0.00409 0.00771 0.03448 0.07349 Alpha virt. eigenvalues -- 0.09037 0.12994 0.13714 0.16282 0.16635 Alpha virt. eigenvalues -- 0.17318 0.17780 0.17980 0.18212 0.18653 Alpha virt. eigenvalues -- 0.19181 0.20146 0.20297 0.20980 0.21255 Alpha virt. eigenvalues -- 0.22057 0.22331 0.22729 0.28864 0.29536 Alpha virt. eigenvalues -- 0.29992 0.31015 0.32322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.604311 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.900327 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.098569 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045821 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847495 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810538 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 O 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.207987 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.144516 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857455 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165085 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.118986 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854637 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 O 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.851181 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855171 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.537381 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.626785 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.806865 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860291 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.806599 Mulliken charges: 1 1 C -0.604311 2 C 0.099673 3 C -0.098569 4 C -0.045821 5 H 0.152505 6 H 0.189462 7 C -0.207987 8 C -0.144516 9 H 0.142545 10 C -0.165085 11 C -0.118986 12 H 0.145363 13 H 0.148819 14 H 0.144829 15 O -0.537381 16 O -0.626785 17 S 1.193135 18 H 0.139709 19 H 0.193401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.221448 2 C 0.099673 3 C -0.098569 4 C 0.236432 7 C -0.055482 8 C 0.000847 10 C -0.016265 11 C 0.025843 15 O -0.537381 16 O -0.626785 17 S 1.193135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2029 Y= 0.6309 Z= 0.7869 Tot= 3.3579 N-N= 3.367854833749D+02 E-N=-6.023490832825D+02 KE=-3.428203998778D+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 -0.002307564 -0.014391315 0.006969100 2 6 -0.007866309 -0.007512738 0.002574983 3 6 0.000414514 0.002376471 0.001717908 4 6 -0.002239612 0.001890038 0.000579896 5 1 0.000138402 0.000331887 -0.000205648 6 1 0.002862828 0.010038717 -0.025825848 7 6 -0.000091432 0.002055768 0.000557913 8 6 -0.001716389 -0.001561133 -0.000809492 9 1 -0.001555820 -0.004176748 0.004911904 10 6 -0.001108943 0.000886261 -0.000849684 11 6 -0.002840568 -0.000776668 -0.000021611 12 1 -0.000366165 -0.000353467 0.000209093 13 1 -0.001263170 -0.000254855 0.000302677 14 1 -0.000799604 0.000296738 -0.000157475 15 8 0.007546818 0.002867834 0.002101499 16 8 0.006209974 0.003388872 0.000006802 17 16 0.003605319 -0.011910211 0.000864944 18 1 -0.001444352 -0.004683744 -0.007840092 19 1 0.002822072 0.021488292 0.014913132 ------------------------------------------------------------------- Cartesian Forces: Max 0.025825848 RMS 0.006354175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027846699 RMS 0.004726443 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 --- 0.00670 0.01141 0.01419 0.01553 0.01681 Eigenvalues --- 0.01994 0.02015 0.02044 0.02114 0.02115 Eigenvalues --- 0.02145 0.02397 0.03892 0.05374 0.06473 Eigenvalues --- 0.07240 0.10649 0.11266 0.12153 0.12773 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.19543 Eigenvalues --- 0.21999 0.22477 0.23167 0.23585 0.24480 Eigenvalues --- 0.24680 0.24894 0.27670 0.27978 0.31050 Eigenvalues --- 0.31443 0.31636 0.32463 0.34793 0.34801 Eigenvalues --- 0.34821 0.34863 0.38489 0.40273 0.40408 Eigenvalues --- 0.43483 0.44918 0.45584 0.46567 0.55031 Eigenvalues --- 1.00438 RFO step: Lambda=-8.10499079D-03 EMin= 6.69737984D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03541050 RMS(Int)= 0.00045028 Iteration 2 RMS(Cart)= 0.00067441 RMS(Int)= 0.00007571 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00007571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82342 -0.01491 0.00000 -0.04466 -0.04464 2.77878 R2 2.19566 -0.02785 0.00000 -0.09777 -0.09777 2.09788 R3 3.59548 -0.01346 0.00000 -0.06608 -0.06605 3.52944 R4 2.18886 -0.02629 0.00000 -0.09131 -0.09131 2.09754 R5 2.64863 -0.00200 0.00000 -0.00518 -0.00518 2.64345 R6 2.67801 -0.00406 0.00000 -0.00959 -0.00958 2.66843 R7 2.83678 -0.00410 0.00000 -0.01250 -0.01253 2.82425 R8 2.67011 -0.00426 0.00000 -0.00973 -0.00974 2.66037 R9 2.11874 -0.00658 0.00000 -0.02041 -0.02041 2.09833 R10 2.72225 -0.00884 0.00000 -0.02164 -0.02166 2.70059 R11 2.12618 -0.00914 0.00000 -0.02869 -0.02869 2.09749 R12 2.05897 -0.00036 0.00000 -0.00100 -0.00100 2.05797 R13 2.63352 -0.00388 0.00000 -0.00805 -0.00804 2.62548 R14 2.63135 -0.00206 0.00000 -0.00404 -0.00405 2.62729 R15 2.06000 -0.00043 0.00000 -0.00120 -0.00120 2.05879 R16 2.64913 -0.00019 0.00000 0.00001 0.00000 2.64913 R17 2.06012 -0.00130 0.00000 -0.00364 -0.00364 2.05648 R18 2.05966 -0.00078 0.00000 -0.00220 -0.00220 2.05747 R19 2.97580 -0.00110 0.00000 -0.00158 -0.00158 2.97422 R20 2.72164 -0.00684 0.00000 -0.00675 -0.00675 2.71489 A1 1.92432 -0.00056 0.00000 0.00222 0.00230 1.92663 A2 2.03727 0.00385 0.00000 0.01427 0.01414 2.05141 A3 1.94089 -0.00070 0.00000 -0.00203 -0.00204 1.93885 A4 1.85766 -0.00119 0.00000 -0.00099 -0.00105 1.85661 A5 1.82298 0.00065 0.00000 0.00203 0.00200 1.82497 A6 1.86671 -0.00240 0.00000 -0.01697 -0.01690 1.84980 A7 2.17693 -0.00113 0.00000 -0.00715 -0.00720 2.16972 A8 2.03693 -0.00027 0.00000 0.00199 0.00194 2.03887 A9 2.06841 0.00142 0.00000 0.00584 0.00582 2.07423 A10 2.15871 -0.00080 0.00000 -0.00541 -0.00552 2.15320 A11 2.09070 0.00006 0.00000 0.00042 0.00043 2.09113 A12 2.03350 0.00075 0.00000 0.00534 0.00533 2.03883 A13 1.94285 0.00093 0.00000 0.00825 0.00824 1.95110 A14 1.99756 0.00025 0.00000 -0.00248 -0.00254 1.99502 A15 1.94401 0.00032 0.00000 0.00352 0.00350 1.94751 A16 1.82010 -0.00083 0.00000 -0.00545 -0.00531 1.81479 A17 1.90350 0.00003 0.00000 0.00294 0.00288 1.90638 A18 1.84870 -0.00084 0.00000 -0.00774 -0.00784 1.84086 A19 2.07958 0.00051 0.00000 0.00290 0.00284 2.08242 A20 2.11742 -0.00086 0.00000 -0.00454 -0.00457 2.11285 A21 2.08602 0.00035 0.00000 0.00195 0.00189 2.08791 A22 2.11281 -0.00085 0.00000 -0.00395 -0.00396 2.10886 A23 2.08616 0.00012 0.00000 0.00017 0.00017 2.08634 A24 2.08421 0.00073 0.00000 0.00378 0.00378 2.08799 A25 2.08515 0.00026 0.00000 0.00207 0.00205 2.08720 A26 2.10184 -0.00028 0.00000 -0.00192 -0.00192 2.09992 A27 2.09617 0.00002 0.00000 -0.00011 -0.00011 2.09606 A28 2.09147 -0.00002 0.00000 0.00050 0.00050 2.09197 A29 2.09915 -0.00031 0.00000 -0.00214 -0.00214 2.09700 A30 2.09256 0.00033 0.00000 0.00165 0.00165 2.09421 A31 2.37668 -0.00187 0.00000 -0.00815 -0.00836 2.36832 A32 1.75350 -0.00040 0.00000 -0.00169 -0.00179 1.75170 A33 1.72943 -0.00193 0.00000 -0.00713 -0.00711 1.72232 A34 2.79884 0.00234 0.00000 0.00919 0.00925 2.80809 D1 -1.80900 -0.00021 0.00000 0.01455 0.01448 -1.79453 D2 1.28571 0.00030 0.00000 0.03200 0.03197 1.31768 D3 0.31274 0.00060 0.00000 0.02563 0.02565 0.33840 D4 -2.87573 0.00110 0.00000 0.04309 0.04315 -2.83258 D5 2.46061 -0.00025 0.00000 0.01192 0.01185 2.47245 D6 -0.72787 0.00026 0.00000 0.02937 0.02934 -0.69853 D7 -0.26543 -0.00100 0.00000 -0.03775 -0.03791 -0.30334 D8 2.84485 -0.00084 0.00000 -0.03315 -0.03342 2.81143 D9 1.89095 -0.00004 0.00000 -0.02581 -0.02583 1.86512 D10 -1.28196 0.00012 0.00000 -0.02121 -0.02134 -1.30330 D11 -2.45113 -0.00087 0.00000 -0.03132 -0.03129 -2.48242 D12 0.65914 -0.00071 0.00000 -0.02672 -0.02680 0.63235 D13 -0.04432 0.00021 0.00000 0.00870 0.00884 -0.03548 D14 3.07128 0.00064 0.00000 0.02541 0.02552 3.09679 D15 -3.13825 -0.00027 0.00000 -0.00895 -0.00887 3.13606 D16 -0.02266 0.00016 0.00000 0.00776 0.00780 -0.01486 D17 0.05441 -0.00025 0.00000 -0.01102 -0.01115 0.04325 D18 -3.06761 -0.00075 0.00000 -0.02911 -0.02926 -3.09687 D19 -3.13103 0.00015 0.00000 0.00495 0.00498 -3.12605 D20 0.03013 -0.00034 0.00000 -0.01315 -0.01313 0.01701 D21 -2.29959 0.00008 0.00000 -0.01834 -0.01824 -2.31784 D22 -0.24134 -0.00015 0.00000 -0.02113 -0.02091 -0.26225 D23 1.85501 -0.00084 0.00000 -0.03041 -0.03037 1.82464 D24 0.86721 -0.00032 0.00000 -0.03449 -0.03439 0.83282 D25 2.92546 -0.00056 0.00000 -0.03727 -0.03706 2.88840 D26 -1.26137 -0.00125 0.00000 -0.04656 -0.04652 -1.30789 D27 0.00006 0.00010 0.00000 0.00238 0.00234 0.00240 D28 -3.14075 -0.00003 0.00000 -0.00193 -0.00194 3.14049 D29 3.11748 0.00048 0.00000 0.01777 0.01779 3.13527 D30 -0.02333 0.00034 0.00000 0.01346 0.01351 -0.00982 D31 0.25684 -0.00037 0.00000 -0.00218 -0.00217 0.25467 D32 2.38371 0.00035 0.00000 0.00286 0.00292 2.38663 D33 -1.89182 -0.00032 0.00000 0.00058 0.00066 -1.89115 D34 -0.01449 0.00024 0.00000 0.00812 0.00807 -0.00642 D35 3.12191 0.00032 0.00000 0.01138 0.01136 3.13327 D36 -3.13644 -0.00026 0.00000 -0.01004 -0.01011 3.13664 D37 -0.00004 -0.00018 0.00000 -0.00679 -0.00682 -0.00685 D38 0.01597 -0.00024 0.00000 -0.00765 -0.00762 0.00836 D39 -3.13405 -0.00004 0.00000 -0.00113 -0.00113 -3.13518 D40 -3.12640 -0.00010 0.00000 -0.00335 -0.00333 -3.12973 D41 0.00675 0.00009 0.00000 0.00316 0.00317 0.00992 D42 -0.00874 0.00006 0.00000 0.00240 0.00241 -0.00633 D43 3.13803 -0.00002 0.00000 -0.00083 -0.00086 3.13716 D44 3.14126 -0.00013 0.00000 -0.00408 -0.00406 3.13720 D45 0.00484 -0.00021 0.00000 -0.00732 -0.00733 -0.00249 D46 -0.00952 0.00022 0.00000 0.02648 0.02628 0.01676 D47 -3.05899 0.00038 0.00000 0.01540 0.01524 -3.04375 Item Value Threshold Converged? Maximum Force 0.027847 0.000450 NO RMS Force 0.004726 0.000300 NO Maximum Displacement 0.120630 0.001800 NO RMS Displacement 0.035437 0.001200 NO Predicted change in Energy=-4.247851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770504 -1.152718 0.296112 2 6 0 0.585589 -0.613242 0.116527 3 6 0 0.892130 0.750879 0.071877 4 6 0 -0.139676 1.828561 0.159008 5 1 0 1.405244 -2.615188 0.038321 6 1 0 -0.911168 -1.506097 1.339076 7 6 0 1.636640 -1.551197 0.019113 8 6 0 2.232609 1.163394 -0.050076 9 1 0 0.005788 2.602712 -0.623611 10 6 0 3.260613 0.230782 -0.129995 11 6 0 2.957748 -1.137615 -0.098777 12 1 0 2.466187 2.226937 -0.085462 13 1 0 4.294432 0.558992 -0.218110 14 1 0 3.757324 -1.873611 -0.165080 15 8 0 -1.480088 1.377571 -0.046413 16 8 0 -3.233256 -1.011316 -0.230357 17 16 0 -2.207177 -0.018037 -0.073700 18 1 0 -0.140164 2.313627 1.157352 19 1 0 -0.926531 -2.056977 -0.328397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470467 0.000000 3 C 2.537384 1.398853 0.000000 4 C 3.050371 2.547591 1.494528 0.000000 5 H 2.634227 2.164656 3.405117 4.706193 0.000000 6 H 1.110152 2.128873 3.154619 3.620456 2.878856 7 C 2.455577 1.412075 2.420048 3.820685 1.089031 8 C 3.808268 2.428346 1.407808 2.472630 3.869112 9 H 3.943573 3.350573 2.167623 1.110388 5.442712 10 C 4.283170 2.815831 2.433303 3.768075 3.401510 11 C 3.749137 2.438946 2.803981 4.296358 2.147623 12 H 4.695086 3.412340 2.163598 2.647450 4.958537 13 H 5.371029 3.904053 3.420025 4.627671 4.299836 14 H 4.607995 3.424578 3.892741 5.384953 2.474589 15 O 2.650131 2.873485 2.456452 1.429089 4.926911 16 O 2.522362 3.855175 4.496164 4.217433 4.915311 17 S 1.867697 2.861818 3.196581 2.781841 4.450543 18 H 3.626928 3.190078 2.164733 1.109945 5.285237 19 H 1.109973 2.137483 3.369244 3.994260 2.425542 6 7 8 9 10 6 H 0.000000 7 C 2.869785 0.000000 8 C 4.351926 2.780103 0.000000 9 H 4.644917 4.508629 2.712805 0.000000 10 C 4.751703 2.415569 1.390303 4.057536 0.000000 11 C 4.143877 1.389343 2.413056 4.793701 1.401861 12 H 5.231766 3.869545 1.089465 2.546444 2.148890 13 H 5.812719 3.401916 2.155145 4.767987 1.088241 14 H 4.918575 2.152947 3.400203 5.858476 2.162504 15 O 3.249429 4.277379 3.718872 2.010461 4.878151 16 O 2.846054 4.906077 5.885367 4.869009 6.612354 17 S 2.426911 4.139338 4.594348 3.473894 5.473738 18 H 3.900995 4.403349 2.900167 1.810165 4.190560 19 H 1.756181 2.635606 4.519781 4.761205 4.775498 11 12 13 14 15 11 C 0.000000 12 H 3.400297 0.000000 13 H 2.163202 2.478329 0.000000 14 H 1.088764 4.299752 2.491757 0.000000 15 O 5.101303 4.036834 5.834778 6.165611 0.000000 16 O 6.193690 6.556746 7.689741 7.043865 2.968875 17 S 5.284935 5.184629 6.528763 6.247142 1.573888 18 H 4.804788 2.888800 4.963495 5.871303 2.029937 19 H 3.998196 5.470052 5.840712 4.690287 3.490281 16 17 18 19 16 O 0.000000 17 S 1.436657 0.000000 18 H 4.748494 3.350326 0.000000 19 H 2.534561 2.421199 4.682734 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783758 -1.141760 0.302795 2 6 0 0.573877 -0.608006 0.117847 3 6 0 0.885218 0.754783 0.066236 4 6 0 -0.142525 1.836563 0.150563 5 1 0 1.386171 -2.613229 0.047171 6 1 0 -0.923465 -1.489808 1.347679 7 6 0 1.621343 -1.550178 0.022550 8 6 0 2.226906 1.161901 -0.060460 9 1 0 0.004048 2.606562 -0.635936 10 6 0 3.251382 0.225236 -0.138238 11 6 0 2.943674 -1.141904 -0.100048 12 1 0 2.464224 2.224421 -0.101262 13 1 0 4.286183 0.549311 -0.230059 14 1 0 3.740459 -1.881072 -0.164637 15 8 0 -1.484982 1.389458 -0.049932 16 8 0 -3.247104 -0.993927 -0.219110 17 16 0 -2.217134 -0.003635 -0.069222 18 1 0 -0.139142 2.326235 1.146650 19 1 0 -0.944362 -2.048327 -0.317191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3336363 0.6715672 0.5287952 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 338.4717937088 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001551 0.000258 0.000268 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.459649909822E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9987 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 -0.005033708 -0.004362621 0.002946209 2 6 0.004491089 0.000100389 -0.000388550 3 6 0.001866768 0.002016269 0.000288433 4 6 -0.001074376 0.002358183 0.000630054 5 1 0.000142626 -0.000337123 0.000268642 6 1 -0.000119343 0.000632075 -0.000831076 7 6 0.001226965 -0.001550654 -0.000804487 8 6 0.000830030 0.000760668 -0.001019357 9 1 0.000462121 0.000163328 0.000765592 10 6 0.001197864 -0.000171523 -0.000114599 11 6 0.001415560 -0.000046506 -0.000173891 12 1 0.000120803 0.000149011 0.000188803 13 1 -0.000060463 -0.000102519 -0.000001167 14 1 0.000163257 0.000040369 -0.000075440 15 8 -0.000854901 0.000895984 -0.000119764 16 8 0.001524385 0.001263915 -0.000748159 17 16 -0.005982664 -0.001053034 -0.000950037 18 1 0.000119669 -0.000357484 -0.000566229 19 1 -0.000435683 -0.000398725 0.000705021 ------------------------------------------------------------------- Cartesian Forces: Max 0.005982664 RMS 0.001599911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008894167 RMS 0.001282507 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= -3.93D-03 DEPred=-4.25D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5817D-01 Trust test= 9.26D-01 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00663 0.01137 0.01424 0.01552 0.01678 Eigenvalues --- 0.01993 0.02016 0.02045 0.02113 0.02115 Eigenvalues --- 0.02145 0.02423 0.03858 0.05385 0.06437 Eigenvalues --- 0.07204 0.10752 0.11350 0.12174 0.12749 Eigenvalues --- 0.15998 0.16000 0.16000 0.16002 0.20262 Eigenvalues --- 0.22000 0.22457 0.22840 0.23528 0.24359 Eigenvalues --- 0.24716 0.24903 0.25277 0.27875 0.30909 Eigenvalues --- 0.31396 0.31607 0.34788 0.34799 0.34819 Eigenvalues --- 0.34859 0.36255 0.38952 0.40406 0.41852 Eigenvalues --- 0.43759 0.45409 0.45671 0.47821 0.55375 Eigenvalues --- 1.00149 RFO step: Lambda=-9.00474398D-04 EMin= 6.62579390D-03 Quartic linear search produced a step of -0.04751. Iteration 1 RMS(Cart)= 0.03908318 RMS(Int)= 0.00072445 Iteration 2 RMS(Cart)= 0.00104805 RMS(Int)= 0.00014975 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00014975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77878 0.00889 0.00212 0.01923 0.02126 2.80004 R2 2.09788 -0.00097 0.00465 -0.01587 -0.01123 2.08666 R3 3.52944 0.00372 0.00314 0.00868 0.01173 3.54116 R4 2.09754 -0.00001 0.00434 -0.01177 -0.00743 2.09011 R5 2.64345 0.00362 0.00025 0.00686 0.00701 2.65046 R6 2.66843 0.00327 0.00046 0.00599 0.00640 2.67484 R7 2.82425 0.00296 0.00060 0.00775 0.00840 2.83265 R8 2.66037 0.00195 0.00046 0.00290 0.00334 2.66371 R9 2.09833 -0.00037 0.00097 -0.00372 -0.00275 2.09558 R10 2.70059 0.00251 0.00103 0.00356 0.00470 2.70528 R11 2.09749 -0.00067 0.00136 -0.00571 -0.00434 2.09315 R12 2.05797 0.00030 0.00005 0.00070 0.00074 2.05872 R13 2.62548 0.00183 0.00038 0.00278 0.00319 2.62867 R14 2.62729 0.00128 0.00019 0.00207 0.00230 2.62959 R15 2.05879 0.00017 0.00006 0.00030 0.00035 2.05914 R16 2.64913 0.00056 0.00000 0.00127 0.00133 2.65047 R17 2.05648 -0.00009 0.00017 -0.00071 -0.00053 2.05594 R18 2.05747 0.00010 0.00010 -0.00002 0.00009 2.05755 R19 2.97422 0.00219 0.00008 0.00350 0.00363 2.97785 R20 2.71489 -0.00188 0.00032 -0.00263 -0.00231 2.71258 A1 1.92663 0.00046 -0.00011 0.00397 0.00405 1.93068 A2 2.05141 -0.00016 -0.00067 -0.00515 -0.00648 2.04493 A3 1.93885 0.00019 0.00010 0.00461 0.00487 1.94372 A4 1.85661 -0.00007 0.00005 0.00177 0.00196 1.85857 A5 1.82497 -0.00023 -0.00009 -0.00136 -0.00153 1.82345 A6 1.84980 -0.00022 0.00080 -0.00382 -0.00272 1.84709 A7 2.16972 -0.00100 0.00034 -0.00932 -0.00946 2.16026 A8 2.03887 0.00199 -0.00009 0.01082 0.01111 2.04998 A9 2.07423 -0.00098 -0.00028 -0.00131 -0.00150 2.07273 A10 2.15320 -0.00065 0.00026 -0.00596 -0.00603 2.14717 A11 2.09113 -0.00012 -0.00002 0.00017 0.00018 2.09130 A12 2.03883 0.00077 -0.00025 0.00582 0.00587 2.04470 A13 1.95110 -0.00040 -0.00039 -0.00128 -0.00160 1.94949 A14 1.99502 0.00082 0.00012 0.00072 0.00052 1.99553 A15 1.94751 -0.00026 -0.00017 0.00003 -0.00007 1.94745 A16 1.81479 -0.00004 0.00025 0.00097 0.00132 1.81611 A17 1.90638 -0.00015 -0.00014 -0.00289 -0.00305 1.90333 A18 1.84086 0.00004 0.00037 0.00253 0.00301 1.84387 A19 2.08242 0.00013 -0.00014 0.00153 0.00145 2.08387 A20 2.11285 0.00013 0.00022 -0.00066 -0.00054 2.11231 A21 2.08791 -0.00026 -0.00009 -0.00086 -0.00090 2.08701 A22 2.10886 0.00032 0.00019 -0.00016 -0.00004 2.10881 A23 2.08634 -0.00009 -0.00001 0.00027 0.00030 2.08663 A24 2.08799 -0.00023 -0.00018 -0.00010 -0.00025 2.08774 A25 2.08720 0.00032 -0.00010 0.00101 0.00094 2.08814 A26 2.09992 -0.00008 0.00009 -0.00014 -0.00006 2.09986 A27 2.09606 -0.00024 0.00001 -0.00087 -0.00087 2.09519 A28 2.09197 0.00034 -0.00002 0.00108 0.00106 2.09303 A29 2.09700 -0.00002 0.00010 0.00009 0.00019 2.09719 A30 2.09421 -0.00032 -0.00008 -0.00117 -0.00125 2.09296 A31 2.36832 0.00112 0.00040 -0.00185 -0.00196 2.36636 A32 1.75170 -0.00040 0.00009 -0.00612 -0.00659 1.74511 A33 1.72232 0.00029 0.00034 0.00265 0.00325 1.72557 A34 2.80809 0.00012 -0.00044 0.00383 0.00365 2.81174 D1 -1.79453 0.00025 -0.00069 0.05234 0.05166 -1.74286 D2 1.31768 0.00039 -0.00152 0.06011 0.05863 1.37631 D3 0.33840 0.00042 -0.00122 0.05417 0.05278 0.39118 D4 -2.83258 0.00056 -0.00205 0.06195 0.05975 -2.77283 D5 2.47245 0.00015 -0.00056 0.04885 0.04814 2.52059 D6 -0.69853 0.00029 -0.00139 0.05663 0.05511 -0.64342 D7 -0.30334 -0.00070 0.00180 -0.06966 -0.06782 -0.37116 D8 2.81143 -0.00063 0.00159 -0.06508 -0.06347 2.74796 D9 1.86512 -0.00026 0.00123 -0.06655 -0.06541 1.79970 D10 -1.30330 -0.00019 0.00101 -0.06198 -0.06106 -1.36436 D11 -2.48242 -0.00065 0.00149 -0.06895 -0.06746 -2.54988 D12 0.63235 -0.00058 0.00127 -0.06438 -0.06311 0.56924 D13 -0.03548 0.00020 -0.00042 0.01189 0.01138 -0.02410 D14 3.09679 0.00027 -0.00121 0.01527 0.01401 3.11081 D15 3.13606 0.00001 0.00042 0.00378 0.00413 3.14019 D16 -0.01486 0.00008 -0.00037 0.00716 0.00676 -0.00809 D17 0.04325 -0.00025 0.00053 -0.01301 -0.01250 0.03075 D18 -3.09687 -0.00022 0.00139 -0.01563 -0.01426 -3.11113 D19 -3.12605 -0.00012 -0.00024 -0.00584 -0.00605 -3.13210 D20 0.01701 -0.00009 0.00062 -0.00846 -0.00780 0.00921 D21 -2.31784 -0.00066 0.00087 -0.05239 -0.05146 -2.36930 D22 -0.26225 -0.00043 0.00099 -0.05157 -0.05056 -0.31281 D23 1.82464 0.00001 0.00144 -0.04773 -0.04630 1.77834 D24 0.83282 -0.00072 0.00163 -0.05566 -0.05401 0.77881 D25 2.88840 -0.00049 0.00176 -0.05483 -0.05310 2.83530 D26 -1.30789 -0.00005 0.00221 -0.05099 -0.04885 -1.35673 D27 0.00240 -0.00002 -0.00011 -0.00159 -0.00170 0.00071 D28 3.14049 0.00006 0.00009 0.00230 0.00238 -3.14031 D29 3.13527 0.00004 -0.00085 0.00152 0.00073 3.13600 D30 -0.00982 0.00012 -0.00064 0.00540 0.00480 -0.00502 D31 0.25467 0.00033 0.00010 0.01890 0.01901 0.27368 D32 2.38663 0.00029 -0.00014 0.01840 0.01823 2.40486 D33 -1.89115 0.00012 -0.00003 0.01660 0.01660 -1.87455 D34 -0.00642 0.00004 -0.00038 0.00401 0.00362 -0.00280 D35 3.13327 0.00004 -0.00054 0.00425 0.00370 3.13697 D36 3.13664 0.00007 0.00048 0.00138 0.00187 3.13851 D37 -0.00685 0.00007 0.00032 0.00161 0.00194 -0.00491 D38 0.00836 -0.00002 0.00036 -0.00292 -0.00255 0.00581 D39 -3.13518 0.00001 0.00005 0.00077 0.00083 -3.13435 D40 -3.12973 -0.00010 0.00016 -0.00681 -0.00663 -3.13636 D41 0.00992 -0.00007 -0.00015 -0.00312 -0.00325 0.00666 D42 -0.00633 0.00001 -0.00011 0.00170 0.00158 -0.00475 D43 3.13716 0.00001 0.00004 0.00147 0.00150 3.13866 D44 3.13720 -0.00002 0.00019 -0.00198 -0.00178 3.13542 D45 -0.00249 -0.00002 0.00035 -0.00221 -0.00186 -0.00435 D46 0.01676 0.00058 -0.00125 0.03730 0.03607 0.05283 D47 -3.04375 0.00040 -0.00072 0.02432 0.02358 -3.02017 Item Value Threshold Converged? Maximum Force 0.008894 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.205906 0.001800 NO RMS Displacement 0.039101 0.001200 NO Predicted change in Energy=-4.674016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780384 -1.148237 0.325851 2 6 0 0.589930 -0.617537 0.135906 3 6 0 0.896087 0.750209 0.083706 4 6 0 -0.144129 1.824664 0.185788 5 1 0 1.417150 -2.621036 0.059002 6 1 0 -0.940233 -1.444835 1.377403 7 6 0 1.644166 -1.555957 0.028712 8 6 0 2.235650 1.163606 -0.063167 9 1 0 0.016606 2.623688 -0.566184 10 6 0 3.263508 0.230460 -0.158418 11 6 0 2.963429 -1.138936 -0.114826 12 1 0 2.468691 2.227337 -0.102010 13 1 0 4.295229 0.558908 -0.264843 14 1 0 3.763899 -1.872996 -0.191713 15 8 0 -1.480988 1.377035 -0.062891 16 8 0 -3.217918 -1.016785 -0.339318 17 16 0 -2.205558 -0.020642 -0.131224 18 1 0 -0.163955 2.277829 1.196298 19 1 0 -0.935440 -2.079319 -0.250665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481716 0.000000 3 C 2.544265 1.402563 0.000000 4 C 3.043448 2.550622 1.498975 0.000000 5 H 2.658854 2.168921 3.411365 4.713589 0.000000 6 H 1.104212 2.137086 3.140691 3.569783 2.945995 7 C 2.476484 1.415463 2.425087 3.827698 1.089425 8 C 3.820002 2.433207 1.409574 2.482403 3.874066 9 H 3.957062 3.365586 2.169279 1.108936 5.464386 10 C 4.299812 2.820238 2.435866 3.777824 3.404018 11 C 3.769672 2.442995 2.807523 4.304673 2.148911 12 H 4.704685 3.417551 2.165522 2.659287 4.963707 13 H 5.387496 3.908179 3.422317 4.638223 4.301193 14 H 4.630730 3.428935 3.896332 5.393319 2.475814 15 O 2.649333 2.882107 2.462699 1.431574 4.939498 16 O 2.530080 3.858102 4.497361 4.218738 4.920990 17 S 1.873902 2.870958 3.203219 2.784806 4.463435 18 H 3.588257 3.174258 2.166835 1.107647 5.271833 19 H 1.106041 2.147789 3.387111 4.007211 2.433933 6 7 8 9 10 6 H 0.000000 7 C 2.917265 0.000000 8 C 4.354933 2.784658 0.000000 9 H 4.609333 4.524631 2.703520 0.000000 10 C 4.778786 2.418382 1.391519 4.054156 0.000000 11 C 4.190334 1.391030 2.415374 4.800503 1.402567 12 H 5.224392 3.874306 1.089651 2.526910 2.149984 13 H 5.841406 3.403964 2.155968 4.760330 1.087959 14 H 4.977380 2.154616 3.401915 5.865373 2.162413 15 O 3.214003 4.286890 3.722761 2.012520 4.882007 16 O 2.884131 4.905713 5.879777 4.875107 6.602820 17 S 2.430089 4.147668 4.596891 3.481335 5.474895 18 H 3.807051 4.396644 2.930162 1.805149 4.215979 19 H 1.747340 2.646946 4.539552 4.808765 4.793198 11 12 13 14 15 11 C 0.000000 12 H 3.402459 0.000000 13 H 2.163070 2.479196 0.000000 14 H 1.088811 4.300970 2.490345 0.000000 15 O 5.107411 4.040360 5.837362 6.171559 0.000000 16 O 6.186629 6.551197 7.676962 7.035671 2.970474 17 S 5.288599 5.186798 6.527938 6.250544 1.575809 18 H 4.813924 2.935810 4.997394 5.880814 2.032624 19 H 4.012973 5.491584 5.858357 4.704236 3.504178 16 17 18 19 16 O 0.000000 17 S 1.435436 0.000000 18 H 4.747557 3.348646 0.000000 19 H 2.519235 2.421903 4.655494 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792118 -1.133643 0.363873 2 6 0 0.577688 -0.609573 0.153003 3 6 0 0.887688 0.756515 0.083095 4 6 0 -0.147806 1.835477 0.185652 5 1 0 1.397459 -2.616543 0.087709 6 1 0 -0.941059 -1.418752 1.420194 7 6 0 1.627586 -1.552608 0.043757 8 6 0 2.226848 1.163842 -0.083139 9 1 0 0.007038 2.626093 -0.576376 10 6 0 3.250522 0.226294 -0.180202 11 6 0 2.946497 -1.141555 -0.118952 12 1 0 2.462899 2.226319 -0.135697 13 1 0 4.282042 0.550135 -0.301643 14 1 0 3.743654 -1.879071 -0.197173 15 8 0 -1.488835 1.389800 -0.043293 16 8 0 -3.236559 -1.000892 -0.275178 17 16 0 -2.218678 -0.006061 -0.088887 18 1 0 -0.154756 2.299188 1.191538 19 1 0 -0.956698 -2.070141 -0.201116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3139101 0.6699203 0.5287448 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 338.1290275472 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000692 0.000187 -0.000441 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.466457149251E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9986 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 0.001928954 0.000056825 0.000686286 2 6 0.001024775 -0.001036916 -0.000412442 3 6 0.000434290 0.000201512 0.000086955 4 6 0.000404898 -0.000498916 0.000428396 5 1 -0.000096694 0.000242462 0.000228982 6 1 0.000036816 0.000640358 0.001313414 7 6 -0.001422566 0.001246634 -0.000735733 8 6 -0.000839287 -0.000576044 -0.000444271 9 1 0.000173791 0.000325279 0.000207031 10 6 -0.000322591 -0.000287769 0.000257691 11 6 -0.000374411 0.000513107 0.000066647 12 1 -0.000058245 -0.000095777 0.000022717 13 1 -0.000024842 -0.000012843 -0.000108676 14 1 -0.000018272 0.000016667 -0.000019635 15 8 0.000694372 0.000872387 -0.000784325 16 8 0.001517995 0.000822636 -0.000898804 17 16 -0.003309387 -0.000645200 0.000098164 18 1 0.000004965 -0.000357972 0.000332755 19 1 0.000245437 -0.001426432 -0.000325152 ------------------------------------------------------------------- Cartesian Forces: Max 0.003309387 RMS 0.000786564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002321779 RMS 0.000504483 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.81D-04 DEPred=-4.67D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 8.4853D-01 7.5763D-01 Trust test= 1.46D+00 RLast= 2.53D-01 DXMaxT set to 7.58D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.01125 0.01436 0.01559 0.01701 Eigenvalues --- 0.01991 0.02025 0.02045 0.02114 0.02115 Eigenvalues --- 0.02144 0.02425 0.03872 0.05383 0.06486 Eigenvalues --- 0.07223 0.10830 0.11320 0.12171 0.12745 Eigenvalues --- 0.15999 0.16000 0.16001 0.16021 0.19742 Eigenvalues --- 0.21999 0.22483 0.23270 0.23438 0.24416 Eigenvalues --- 0.24723 0.24932 0.27764 0.29510 0.31047 Eigenvalues --- 0.31431 0.31617 0.34789 0.34797 0.34820 Eigenvalues --- 0.34855 0.37116 0.38768 0.40420 0.42211 Eigenvalues --- 0.44195 0.45595 0.46187 0.54561 0.72030 Eigenvalues --- 0.99747 RFO step: Lambda=-1.33735333D-03 EMin= 1.84674419D-03 Quartic linear search produced a step of 1.06530. Iteration 1 RMS(Cart)= 0.11598492 RMS(Int)= 0.00675215 Iteration 2 RMS(Cart)= 0.00968282 RMS(Int)= 0.00164101 Iteration 3 RMS(Cart)= 0.00004531 RMS(Int)= 0.00164064 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00164064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80004 -0.00102 0.02265 -0.00390 0.01771 2.81775 R2 2.08666 0.00107 -0.01196 -0.00856 -0.02052 2.06614 R3 3.54116 0.00163 0.01249 0.01029 0.02182 3.56298 R4 2.09011 0.00134 -0.00792 -0.00490 -0.01281 2.07730 R5 2.65046 -0.00053 0.00747 -0.00156 0.00464 2.65510 R6 2.67484 -0.00232 0.00682 -0.00850 -0.00211 2.67273 R7 2.83265 -0.00067 0.00895 -0.00116 0.00829 2.84094 R8 2.66371 -0.00118 0.00355 -0.00477 -0.00152 2.66218 R9 2.09558 0.00012 -0.00292 -0.00267 -0.00559 2.08999 R10 2.70528 0.00007 0.00500 0.00083 0.00719 2.71247 R11 2.09315 0.00016 -0.00463 -0.00397 -0.00860 2.08455 R12 2.05872 -0.00021 0.00079 -0.00086 -0.00006 2.05865 R13 2.62867 -0.00048 0.00340 -0.00114 0.00258 2.63124 R14 2.62959 -0.00048 0.00245 -0.00072 0.00216 2.63175 R15 2.05914 -0.00011 0.00038 -0.00052 -0.00015 2.05900 R16 2.65047 -0.00068 0.00142 -0.00111 0.00108 2.65154 R17 2.05594 -0.00002 -0.00057 -0.00069 -0.00126 2.05469 R18 2.05755 -0.00002 0.00009 -0.00033 -0.00023 2.05732 R19 2.97785 0.00098 0.00387 0.00485 0.00959 2.98744 R20 2.71258 -0.00151 -0.00246 -0.00418 -0.00664 2.70594 A1 1.93068 0.00012 0.00431 0.00305 0.00922 1.93990 A2 2.04493 -0.00040 -0.00690 -0.01852 -0.03244 2.01249 A3 1.94372 -0.00041 0.00519 0.00008 0.00712 1.95084 A4 1.85857 0.00023 0.00208 0.00664 0.00995 1.86852 A5 1.82345 0.00018 -0.00163 0.00772 0.00532 1.82877 A6 1.84709 0.00037 -0.00289 0.00409 0.00437 1.85146 A7 2.16026 0.00039 -0.01008 -0.01155 -0.02714 2.13313 A8 2.04998 -0.00067 0.01183 0.00807 0.02429 2.07427 A9 2.07273 0.00028 -0.00159 0.00347 0.00296 2.07569 A10 2.14717 0.00027 -0.00642 -0.00799 -0.01838 2.12879 A11 2.09130 -0.00007 0.00019 0.00016 0.00075 2.09205 A12 2.04470 -0.00021 0.00625 0.00781 0.01762 2.06232 A13 1.94949 -0.00001 -0.00171 -0.00033 -0.00110 1.94839 A14 1.99553 -0.00007 0.00055 -0.00786 -0.01092 1.98461 A15 1.94745 -0.00016 -0.00007 0.00162 0.00223 1.94968 A16 1.81611 -0.00014 0.00141 -0.00100 0.00162 1.81773 A17 1.90333 0.00005 -0.00325 0.00094 -0.00255 1.90079 A18 1.84387 0.00035 0.00320 0.00703 0.01130 1.85517 A19 2.08387 -0.00021 0.00154 -0.00006 0.00203 2.08590 A20 2.11231 0.00008 -0.00058 -0.00257 -0.00425 2.10805 A21 2.08701 0.00013 -0.00096 0.00263 0.00222 2.08923 A22 2.10881 -0.00004 -0.00005 -0.00205 -0.00297 2.10584 A23 2.08663 -0.00002 0.00032 0.00051 0.00124 2.08787 A24 2.08774 0.00006 -0.00026 0.00154 0.00170 2.08944 A25 2.08814 -0.00021 0.00100 0.00029 0.00153 2.08967 A26 2.09986 0.00011 -0.00007 -0.00002 -0.00021 2.09965 A27 2.09519 0.00010 -0.00093 -0.00027 -0.00133 2.09386 A28 2.09303 -0.00005 0.00113 0.00077 0.00201 2.09505 A29 2.09719 0.00003 0.00020 -0.00031 -0.00017 2.09702 A30 2.09296 0.00002 -0.00133 -0.00046 -0.00184 2.09112 A31 2.36636 -0.00021 -0.00209 -0.01075 -0.01816 2.34820 A32 1.74511 -0.00035 -0.00702 -0.01192 -0.02465 1.72046 A33 1.72557 -0.00005 0.00346 0.00360 0.00988 1.73545 A34 2.81174 0.00039 0.00389 0.00823 0.01495 2.82670 D1 -1.74286 0.00052 0.05504 0.11818 0.17329 -1.56957 D2 1.37631 0.00047 0.06246 0.11760 0.18046 1.55677 D3 0.39118 0.00063 0.05623 0.11555 0.16962 0.56080 D4 -2.77283 0.00058 0.06366 0.11497 0.17679 -2.59604 D5 2.52059 0.00047 0.05128 0.10673 0.15649 2.67708 D6 -0.64342 0.00042 0.05871 0.10616 0.16365 -0.47976 D7 -0.37116 -0.00059 -0.07225 -0.13103 -0.20252 -0.57368 D8 2.74796 -0.00069 -0.06761 -0.13214 -0.19919 2.54877 D9 1.79970 -0.00052 -0.06968 -0.13465 -0.20515 1.59456 D10 -1.36436 -0.00062 -0.06504 -0.13577 -0.20182 -1.56617 D11 -2.54988 -0.00006 -0.07187 -0.12149 -0.19305 -2.74293 D12 0.56924 -0.00016 -0.06723 -0.12261 -0.18972 0.37952 D13 -0.02410 0.00004 0.01212 0.01012 0.02155 -0.00255 D14 3.11081 -0.00005 0.01493 0.00599 0.02081 3.13162 D15 3.14019 0.00010 0.00440 0.01065 0.01412 -3.12888 D16 -0.00809 0.00001 0.00720 0.00653 0.01338 0.00529 D17 0.03075 -0.00007 -0.01332 -0.01083 -0.02431 0.00644 D18 -3.11113 0.00003 -0.01519 -0.00649 -0.02167 -3.13280 D19 -3.13210 -0.00011 -0.00644 -0.01158 -0.01779 3.13330 D20 0.00921 -0.00001 -0.00831 -0.00724 -0.01516 -0.00595 D21 -2.36930 -0.00046 -0.05483 -0.09583 -0.14994 -2.51924 D22 -0.31281 -0.00069 -0.05386 -0.10277 -0.15608 -0.46888 D23 1.77834 -0.00040 -0.04933 -0.09797 -0.14745 1.63089 D24 0.77881 -0.00037 -0.05753 -0.09178 -0.14915 0.62966 D25 2.83530 -0.00060 -0.05657 -0.09873 -0.15529 2.68001 D26 -1.35673 -0.00031 -0.05204 -0.09393 -0.14667 -1.50340 D27 0.00071 0.00000 -0.00181 -0.00178 -0.00346 -0.00275 D28 -3.14031 0.00001 0.00254 0.00087 0.00336 -3.13695 D29 3.13600 -0.00008 0.00077 -0.00572 -0.00431 3.13170 D30 -0.00502 -0.00007 0.00512 -0.00307 0.00252 -0.00250 D31 0.27368 0.00033 0.02025 0.05722 0.07701 0.35069 D32 2.40486 0.00018 0.01942 0.05156 0.07049 2.47535 D33 -1.87455 0.00032 0.01769 0.05503 0.07297 -1.80157 D34 -0.00280 0.00001 0.00386 0.00305 0.00678 0.00398 D35 3.13697 0.00000 0.00394 0.00299 0.00680 -3.13941 D36 3.13851 0.00011 0.00199 0.00740 0.00941 -3.13526 D37 -0.00491 0.00010 0.00207 0.00733 0.00944 0.00453 D38 0.00581 -0.00001 -0.00271 -0.00252 -0.00510 0.00071 D39 -3.13435 -0.00005 0.00088 -0.00284 -0.00199 -3.13635 D40 -3.13636 -0.00002 -0.00706 -0.00517 -0.01193 3.13490 D41 0.00666 -0.00006 -0.00347 -0.00548 -0.00882 -0.00216 D42 -0.00475 0.00000 0.00168 0.00187 0.00343 -0.00132 D43 3.13866 0.00001 0.00160 0.00194 0.00341 -3.14112 D44 3.13542 0.00004 -0.00190 0.00219 0.00034 3.13576 D45 -0.00435 0.00005 -0.00198 0.00225 0.00031 -0.00404 D46 0.05283 0.00021 0.03843 0.05122 0.08893 0.14176 D47 -3.02017 0.00059 0.02512 0.05625 0.08132 -2.93884 Item Value Threshold Converged? Maximum Force 0.002322 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.588233 0.001800 NO RMS Displacement 0.117142 0.001200 NO Predicted change in Energy=-9.594747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790217 -1.117460 0.414735 2 6 0 0.596763 -0.622020 0.181993 3 6 0 0.900996 0.747873 0.111932 4 6 0 -0.155328 1.806678 0.264251 5 1 0 1.419636 -2.627585 0.105852 6 1 0 -0.994082 -1.232176 1.482771 7 6 0 1.643613 -1.563189 0.045289 8 6 0 2.231297 1.161205 -0.098022 9 1 0 0.043112 2.677461 -0.388086 10 6 0 3.252824 0.224486 -0.234230 11 6 0 2.955300 -1.144876 -0.162683 12 1 0 2.463498 2.224605 -0.147352 13 1 0 4.278294 0.550016 -0.391230 14 1 0 3.752877 -1.878297 -0.268534 15 8 0 -1.468032 1.371916 -0.120584 16 8 0 -3.103604 -1.056741 -0.650598 17 16 0 -2.161942 -0.037502 -0.297288 18 1 0 -0.237833 2.153519 1.308145 19 1 0 -0.941428 -2.120456 -0.008950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491088 0.000000 3 C 2.536012 1.405017 0.000000 4 C 2.996049 2.543813 1.503360 0.000000 5 H 2.694316 2.169149 3.415076 4.708322 0.000000 6 H 1.093354 2.143619 3.064492 3.379783 3.109519 7 C 2.501739 1.414349 2.428360 3.826244 1.089391 8 C 3.819003 2.435160 1.408767 2.498771 3.880115 9 H 3.967415 3.393833 2.170091 1.105977 5.502937 10 C 4.309078 2.818594 2.434103 3.790424 3.407425 11 C 3.789863 2.440261 2.806791 4.309286 2.151465 12 H 4.698085 3.420007 2.165498 2.683716 4.969660 13 H 5.396282 3.905883 3.420301 4.654660 4.303042 14 H 4.656762 3.426698 3.895478 5.397867 2.479035 15 O 2.634955 2.886298 2.460851 1.435377 4.938209 16 O 2.547622 3.817710 4.458128 4.210516 4.847625 17 S 1.885448 2.860389 3.188395 2.782593 4.438328 18 H 3.435493 3.109403 2.168801 1.103096 5.201122 19 H 1.099261 2.155876 3.411224 4.014346 2.417640 6 7 8 9 10 6 H 0.000000 7 C 3.022145 0.000000 8 C 4.316277 2.790741 0.000000 9 H 4.456584 4.553300 2.677932 0.000000 10 C 4.806887 2.421461 1.392664 4.042649 0.000000 11 C 4.279340 1.392393 2.417927 4.810603 1.403136 12 H 5.153785 3.880298 1.089573 2.474126 2.151990 13 H 5.872481 3.405543 2.156321 4.739494 1.087294 14 H 5.100800 2.155637 3.403359 5.876358 2.161695 15 O 3.094620 4.280735 3.705394 2.014836 4.859629 16 O 3.005349 4.824606 5.803946 4.890297 6.497621 17 S 2.441261 4.114284 4.558196 3.498790 5.421467 18 H 3.473520 4.352996 3.009750 1.797399 4.276070 19 H 1.736964 2.644982 4.565459 4.912542 4.810536 11 12 13 14 15 11 C 0.000000 12 H 3.405218 0.000000 13 H 2.162222 2.481373 0.000000 14 H 1.088687 4.302440 2.487533 0.000000 15 O 5.089388 4.023024 5.811113 6.151720 0.000000 16 O 6.079156 6.481752 7.559190 6.916087 2.975632 17 S 5.237419 5.151146 6.467661 6.194710 1.580883 18 H 4.820668 3.069319 5.084732 5.887888 2.040970 19 H 4.019935 5.521977 5.875632 4.707709 3.533615 16 17 18 19 16 O 0.000000 17 S 1.431923 0.000000 18 H 4.728117 3.328691 0.000000 19 H 2.493633 2.431355 4.527322 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803698 -1.081772 0.548619 2 6 0 0.575621 -0.601320 0.248638 3 6 0 0.882777 0.764061 0.124283 4 6 0 -0.162594 1.832783 0.282787 5 1 0 1.386580 -2.612693 0.204671 6 1 0 -0.967717 -1.162017 1.626617 7 6 0 1.612608 -1.551927 0.102395 8 6 0 2.205968 1.163463 -0.148238 9 1 0 0.014833 2.681712 -0.403525 10 6 0 3.217687 0.217456 -0.293176 11 6 0 2.917293 -1.147383 -0.167605 12 1 0 2.440632 2.223539 -0.239572 13 1 0 4.237888 0.532395 -0.498628 14 1 0 3.707223 -1.888040 -0.280209 15 8 0 -1.490669 1.393314 -0.038758 16 8 0 -3.155252 -1.041838 -0.430655 17 16 0 -2.196673 -0.017167 -0.145031 18 1 0 -0.204302 2.212456 1.317644 19 1 0 -0.974972 -2.096665 0.162573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2437513 0.6795874 0.5392919 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 338.4001930365 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004421 0.000820 -0.001240 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.481694678226E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9986 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 0.008154577 0.003756877 -0.004052001 2 6 -0.004665393 -0.001631277 0.000056784 3 6 -0.001425750 0.000393369 0.000261930 4 6 0.002238531 -0.003526703 -0.000595946 5 1 -0.000168924 0.000417062 -0.000128594 6 1 -0.000731546 0.001389795 0.005145109 7 6 -0.002667560 0.002040444 -0.000725499 8 6 -0.001635406 -0.000942385 0.000248891 9 1 -0.000309962 0.001220598 -0.000632966 10 6 -0.001203434 -0.000813557 0.000525553 11 6 -0.000933298 0.001093811 0.000215799 12 1 -0.000086642 -0.000197821 -0.000278973 13 1 0.000231996 0.000145234 -0.000184515 14 1 -0.000052189 -0.000108892 0.000082173 15 8 0.002235852 0.001383500 -0.002367915 16 8 0.001040685 -0.000447709 -0.001662125 17 16 0.000196154 0.000044836 0.003448754 18 1 -0.000487357 -0.000416944 0.001978578 19 1 0.000269664 -0.003800236 -0.001335038 ------------------------------------------------------------------- Cartesian Forces: Max 0.008154577 RMS 0.002060376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008944183 RMS 0.001438372 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= -1.52D-03 DEPred=-9.59D-04 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 7.67D-01 DXNew= 1.2742D+00 2.3005D+00 Trust test= 1.59D+00 RLast= 7.67D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.01155 0.01455 0.01569 0.01793 Eigenvalues --- 0.02010 0.02029 0.02060 0.02114 0.02116 Eigenvalues --- 0.02147 0.02517 0.04104 0.05528 0.06631 Eigenvalues --- 0.07345 0.10558 0.10986 0.12146 0.12658 Eigenvalues --- 0.16000 0.16000 0.16004 0.16026 0.19890 Eigenvalues --- 0.22001 0.22476 0.23084 0.23375 0.24240 Eigenvalues --- 0.24686 0.24940 0.27881 0.30203 0.31259 Eigenvalues --- 0.31351 0.32087 0.34796 0.34804 0.34826 Eigenvalues --- 0.34872 0.37893 0.40410 0.40805 0.43000 Eigenvalues --- 0.44735 0.45595 0.46604 0.54291 0.98251 Eigenvalues --- 1.13660 RFO step: Lambda=-1.00750085D-03 EMin= 2.63030360D-04 Quartic linear search produced a step of 1.15796. Iteration 1 RMS(Cart)= 0.14101175 RMS(Int)= 0.03875296 Iteration 2 RMS(Cart)= 0.06071194 RMS(Int)= 0.00623827 Iteration 3 RMS(Cart)= 0.00254837 RMS(Int)= 0.00597472 Iteration 4 RMS(Cart)= 0.00000937 RMS(Int)= 0.00597472 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00597472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81775 -0.00894 0.02051 -0.00565 0.01098 2.82873 R2 2.06614 0.00502 -0.02376 0.00546 -0.01830 2.04784 R3 3.56298 -0.00109 0.02527 0.00687 0.02839 3.59137 R4 2.07730 0.00394 -0.01484 0.00556 -0.00927 2.06803 R5 2.65510 -0.00185 0.00537 0.00207 0.00215 2.65725 R6 2.67273 -0.00435 -0.00244 -0.00388 -0.00788 2.66485 R7 2.84094 -0.00370 0.00960 -0.00289 0.00807 2.84900 R8 2.66218 -0.00244 -0.00177 -0.00243 -0.00538 2.65681 R9 2.08999 0.00128 -0.00647 0.00099 -0.00548 2.08451 R10 2.71247 -0.00195 0.00832 0.00107 0.01501 2.72748 R11 2.08455 0.00178 -0.00996 0.00083 -0.00913 2.07542 R12 2.05865 -0.00038 -0.00008 -0.00029 -0.00036 2.05829 R13 2.63124 -0.00136 0.00298 0.00087 0.00504 2.63629 R14 2.63175 -0.00103 0.00251 0.00089 0.00498 2.63673 R15 2.05900 -0.00020 -0.00017 -0.00020 -0.00037 2.05862 R16 2.65154 -0.00142 0.00125 -0.00092 0.00310 2.65464 R17 2.05469 0.00029 -0.00145 0.00025 -0.00121 2.05348 R18 2.05732 0.00003 -0.00027 0.00017 -0.00010 2.05722 R19 2.98744 0.00029 0.01110 0.00579 0.02085 3.00829 R20 2.70594 0.00004 -0.00769 -0.00271 -0.01039 2.69555 A1 1.93990 0.00018 0.01067 0.00555 0.02084 1.96073 A2 2.01249 -0.00129 -0.03756 -0.02270 -0.08316 1.92933 A3 1.95084 -0.00034 0.00825 0.00257 0.01771 1.96855 A4 1.86852 0.00026 0.01152 0.00204 0.01579 1.88430 A5 1.82877 0.00054 0.00616 0.00966 0.01292 1.84169 A6 1.85146 0.00086 0.00506 0.00578 0.02259 1.87405 A7 2.13313 0.00172 -0.03142 -0.00954 -0.06131 2.07182 A8 2.07427 -0.00249 0.02812 0.00761 0.05195 2.12621 A9 2.07569 0.00076 0.00343 0.00194 0.00946 2.08515 A10 2.12879 0.00087 -0.02128 -0.00868 -0.04496 2.08383 A11 2.09205 -0.00015 0.00087 0.00013 0.00274 2.09479 A12 2.06232 -0.00072 0.02040 0.00857 0.04224 2.10456 A13 1.94839 0.00072 -0.00127 0.00436 0.00686 1.95526 A14 1.98461 -0.00111 -0.01265 -0.01121 -0.03654 1.94806 A15 1.94968 0.00009 0.00258 0.00211 0.00663 1.95631 A16 1.81773 -0.00041 0.00188 -0.00259 0.00434 1.82207 A17 1.90079 0.00021 -0.00295 0.00261 -0.00121 1.89957 A18 1.85517 0.00050 0.01309 0.00482 0.02088 1.87604 A19 2.08590 -0.00027 0.00236 0.00086 0.00520 2.09110 A20 2.10805 0.00005 -0.00493 -0.00209 -0.01102 2.09704 A21 2.08923 0.00021 0.00257 0.00123 0.00578 2.09501 A22 2.10584 -0.00018 -0.00343 -0.00164 -0.00830 2.09755 A23 2.08787 0.00009 0.00144 0.00114 0.00417 2.09204 A24 2.08944 0.00009 0.00197 0.00052 0.00410 2.09354 A25 2.08967 -0.00029 0.00177 0.00080 0.00338 2.09304 A26 2.09965 0.00008 -0.00024 -0.00037 -0.00102 2.09863 A27 2.09386 0.00021 -0.00154 -0.00041 -0.00235 2.09151 A28 2.09505 -0.00020 0.00233 0.00088 0.00361 2.09866 A29 2.09702 -0.00003 -0.00020 -0.00048 -0.00088 2.09614 A30 2.09112 0.00023 -0.00213 -0.00039 -0.00273 2.08839 A31 2.34820 -0.00141 -0.02103 -0.01252 -0.05238 2.29582 A32 1.72046 0.00068 -0.02855 -0.00838 -0.05712 1.66334 A33 1.73545 -0.00079 0.01144 0.00156 0.02309 1.75854 A34 2.82670 0.00008 0.01731 0.00582 0.03283 2.85953 D1 -1.56957 0.00115 0.20067 0.09155 0.29186 -1.27772 D2 1.55677 0.00095 0.20897 0.09282 0.30321 1.85999 D3 0.56080 0.00068 0.19641 0.08163 0.26755 0.82835 D4 -2.59604 0.00047 0.20471 0.08290 0.27891 -2.31713 D5 2.67708 0.00058 0.18120 0.07429 0.24954 2.92662 D6 -0.47976 0.00038 0.18950 0.07556 0.26090 -0.21886 D7 -0.57368 -0.00020 -0.23451 -0.07893 -0.30900 -0.88268 D8 2.54877 -0.00068 -0.23065 -0.09530 -0.32153 2.22724 D9 1.59456 -0.00065 -0.23755 -0.08583 -0.32619 1.26836 D10 -1.56617 -0.00113 -0.23369 -0.10220 -0.33872 -1.90490 D11 -2.74293 0.00045 -0.22354 -0.07146 -0.29373 -3.03666 D12 0.37952 -0.00003 -0.21968 -0.08783 -0.30626 0.07326 D13 -0.00255 -0.00028 0.02496 -0.00357 0.01887 0.01632 D14 3.13162 -0.00039 0.02410 -0.00036 0.02385 -3.12772 D15 -3.12888 -0.00005 0.01635 -0.00489 0.00740 -3.12147 D16 0.00529 -0.00016 0.01550 -0.00168 0.01238 0.01767 D17 0.00644 0.00025 -0.02815 -0.00115 -0.03038 -0.02393 D18 -3.13280 0.00036 -0.02510 0.00167 -0.02380 3.12658 D19 3.13330 0.00007 -0.02060 -0.00003 -0.01956 3.11374 D20 -0.00595 0.00018 -0.01755 0.00279 -0.01298 -0.01893 D21 -2.51924 -0.00007 -0.17362 -0.06428 -0.23471 -2.75395 D22 -0.46888 -0.00084 -0.18073 -0.07212 -0.24881 -0.71770 D23 1.63089 -0.00092 -0.17074 -0.07232 -0.24299 1.38790 D24 0.62966 0.00004 -0.17271 -0.06741 -0.23955 0.39010 D25 2.68001 -0.00074 -0.17982 -0.07524 -0.25366 2.42635 D26 -1.50340 -0.00082 -0.16984 -0.07544 -0.24783 -1.75123 D27 -0.00275 0.00005 -0.00401 -0.00035 -0.00399 -0.00675 D28 -3.13695 -0.00009 0.00390 -0.00352 0.00007 -3.13688 D29 3.13170 -0.00005 -0.00499 0.00267 0.00068 3.13237 D30 -0.00250 -0.00019 0.00292 -0.00050 0.00474 0.00224 D31 0.35069 0.00047 0.08918 0.06258 0.14867 0.49936 D32 2.47535 0.00045 0.08163 0.05984 0.13958 2.61493 D33 -1.80157 0.00071 0.08450 0.06362 0.14905 -1.65253 D34 0.00398 -0.00008 0.00785 -0.00183 0.00523 0.00922 D35 -3.13941 -0.00008 0.00788 -0.00074 0.00652 -3.13290 D36 -3.13526 0.00003 0.01090 0.00099 0.01183 -3.12343 D37 0.00453 0.00003 0.01093 0.00209 0.01311 0.01764 D38 0.00071 0.00005 -0.00590 0.00134 -0.00382 -0.00310 D39 -3.13635 -0.00009 -0.00231 -0.00299 -0.00540 3.14144 D40 3.13490 0.00019 -0.01381 0.00451 -0.00788 3.12702 D41 -0.00216 0.00005 -0.01022 0.00018 -0.00946 -0.01162 D42 -0.00132 -0.00004 0.00397 -0.00025 0.00319 0.00187 D43 -3.14112 -0.00003 0.00394 -0.00134 0.00191 -3.13921 D44 3.13576 0.00011 0.00039 0.00406 0.00477 3.14052 D45 -0.00404 0.00011 0.00036 0.00297 0.00349 -0.00055 D46 0.14176 -0.00047 0.10298 0.00964 0.10721 0.24898 D47 -2.93884 0.00108 0.09417 0.06294 0.15823 -2.78062 Item Value Threshold Converged? Maximum Force 0.008944 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.831384 0.001800 NO RMS Displacement 0.194821 0.001200 NO Predicted change in Energy=-2.035360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804313 -1.031167 0.556958 2 6 0 0.603534 -0.625244 0.250527 3 6 0 0.906484 0.744760 0.157883 4 6 0 -0.183011 1.760837 0.389244 5 1 0 1.403781 -2.638349 0.154761 6 1 0 -1.071101 -0.844672 1.590584 7 6 0 1.626654 -1.576546 0.058549 8 6 0 2.216108 1.156671 -0.145151 9 1 0 0.051480 2.732412 -0.077480 10 6 0 3.220439 0.209309 -0.346860 11 6 0 2.923348 -1.159776 -0.243257 12 1 0 2.448943 2.218775 -0.211952 13 1 0 4.232973 0.526554 -0.581269 14 1 0 3.710766 -1.895139 -0.399283 15 8 0 -1.425126 1.357866 -0.225522 16 8 0 -2.786240 -1.158085 -1.090547 17 16 0 -2.027140 -0.080873 -0.544595 18 1 0 -0.379851 1.919175 1.458061 19 1 0 -0.981986 -2.099052 0.396759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496899 0.000000 3 C 2.498000 1.406155 0.000000 4 C 2.865210 2.516203 1.507628 0.000000 5 H 2.760521 2.168446 3.419465 4.682492 0.000000 6 H 1.083669 2.155992 2.913721 3.003431 3.376967 7 C 2.540758 1.410180 2.432483 3.810823 1.089199 8 C 3.795068 2.435606 1.405922 2.531081 3.892557 9 H 3.911447 3.418509 2.176508 1.103075 5.543259 10 C 4.307470 2.810968 2.428139 3.812160 3.414825 11 C 3.814753 2.431272 2.802840 4.310395 2.157239 12 H 4.662298 3.421676 2.165335 2.738308 4.981817 13 H 5.394099 3.897608 3.414599 4.686818 4.308443 14 H 4.695400 3.419031 3.891464 5.399021 2.486263 15 O 2.589433 2.876597 2.441169 1.443320 4.910913 16 O 2.580390 3.684151 4.337696 4.181709 4.615002 17 S 1.900469 2.801608 3.127507 2.768531 4.336012 18 H 3.113948 2.983161 2.173562 1.098265 5.064677 19 H 1.094354 2.169647 3.422083 3.941721 2.457903 6 7 8 9 10 6 H 0.000000 7 C 3.187578 0.000000 8 C 4.221835 2.803467 0.000000 9 H 4.103432 4.589858 2.678274 0.000000 10 C 4.825130 2.427712 1.395300 4.059669 0.000000 11 C 4.406573 1.395063 2.423993 4.839859 1.404774 12 H 5.002455 3.892788 1.089376 2.455551 2.156701 13 H 5.893250 3.409589 2.157542 4.754418 1.086654 14 H 5.284818 2.157460 3.407657 5.908312 2.161451 15 O 2.876586 4.243210 3.647675 2.022785 4.786981 16 O 3.198186 4.579210 5.592438 4.920866 6.205081 17 S 2.460973 3.993874 4.438043 3.528941 5.259315 18 H 2.852058 4.266704 3.144950 1.790332 4.375325 19 H 1.733963 2.681865 4.595782 4.963466 4.851998 11 12 13 14 15 11 C 0.000000 12 H 3.411840 0.000000 13 H 2.161730 2.486518 0.000000 14 H 1.088636 4.307154 2.484032 0.000000 15 O 5.024746 3.968597 5.729897 6.081909 0.000000 16 O 5.772114 6.291443 7.236485 6.575118 2.988462 17 S 5.075645 5.043248 6.289620 6.019654 1.591916 18 H 4.825510 3.298603 5.232247 5.893374 2.059641 19 H 4.067370 5.548463 5.919978 4.764156 3.540324 16 17 18 19 16 O 0.000000 17 S 1.426423 0.000000 18 H 4.664294 3.274810 0.000000 19 H 2.520483 2.459988 4.199414 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828392 -0.928321 0.842943 2 6 0 0.555463 -0.565650 0.402350 3 6 0 0.859825 0.788808 0.178563 4 6 0 -0.202657 1.833621 0.407555 5 1 0 1.332929 -2.589918 0.409050 6 1 0 -1.016367 -0.657266 1.875190 7 6 0 1.555114 -1.541947 0.212218 8 6 0 2.146023 1.158950 -0.251907 9 1 0 0.002974 2.762185 -0.151248 10 6 0 3.126240 0.186048 -0.450644 11 6 0 2.828543 -1.166701 -0.216467 12 1 0 2.380330 2.209425 -0.420258 13 1 0 4.120645 0.470994 -0.783481 14 1 0 3.597261 -1.921944 -0.370766 15 8 0 -1.489690 1.398902 -0.080031 16 8 0 -2.928089 -1.160312 -0.638902 17 16 0 -2.123340 -0.052896 -0.238039 18 1 0 -0.318453 2.078515 1.471888 19 1 0 -1.024601 -2.003218 0.782041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0937212 0.7137752 0.5719416 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 339.8141629125 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.016605 0.003306 -0.003480 Ang= 1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.499215203043E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 0.9986 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 0.013357747 -0.000517406 -0.011459952 2 6 -0.010610952 -0.002703420 0.002546360 3 6 -0.001840984 0.003332644 0.000946614 4 6 0.004428519 -0.004491201 -0.004477019 5 1 -0.000237313 0.000608204 -0.000650443 6 1 -0.001634542 0.003887113 0.007194530 7 6 -0.002470994 0.002384138 -0.000392547 8 6 -0.001625825 -0.001467267 0.000846768 9 1 -0.000767865 0.001768346 -0.001081134 10 6 -0.002683971 -0.001811342 0.000724211 11 6 -0.001653539 0.002367555 0.000342611 12 1 -0.000146681 -0.000385570 -0.000461843 13 1 0.000442867 0.000281647 -0.000121609 14 1 -0.000113941 -0.000178754 0.000225192 15 8 0.004801350 0.003569997 -0.003334059 16 8 0.001145928 -0.002438703 -0.003110773 17 16 0.000857488 0.001535480 0.010300933 18 1 -0.001531738 -0.001101792 0.003042468 19 1 0.000284445 -0.004639669 -0.001080308 ------------------------------------------------------------------- Cartesian Forces: Max 0.013357747 RMS 0.003823393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014881304 RMS 0.002328962 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= -1.75D-03 DEPred=-2.04D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 1.25D+00 DXNew= 2.1429D+00 3.7368D+00 Trust test= 8.61D-01 RLast= 1.25D+00 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.01239 0.01485 0.01567 0.01755 Eigenvalues --- 0.02009 0.02026 0.02054 0.02114 0.02115 Eigenvalues --- 0.02148 0.02708 0.04596 0.05903 0.06868 Eigenvalues --- 0.07393 0.09824 0.10130 0.11942 0.12380 Eigenvalues --- 0.16000 0.16000 0.16004 0.16026 0.18957 Eigenvalues --- 0.22000 0.22055 0.22654 0.22857 0.23863 Eigenvalues --- 0.24664 0.24818 0.27926 0.29982 0.30968 Eigenvalues --- 0.31262 0.31859 0.34796 0.34804 0.34825 Eigenvalues --- 0.34870 0.37114 0.40427 0.41188 0.42882 Eigenvalues --- 0.44736 0.45598 0.46554 0.53811 0.93018 Eigenvalues --- 1.03640 RFO step: Lambda=-9.74660968D-04 EMin= 1.53466433D-03 Quartic linear search produced a step of -0.03004. Iteration 1 RMS(Cart)= 0.02703759 RMS(Int)= 0.00044871 Iteration 2 RMS(Cart)= 0.00059288 RMS(Int)= 0.00013770 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00013770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82873 -0.01488 -0.00033 -0.00835 -0.00858 2.82015 R2 2.04784 0.00793 0.00055 0.00890 0.00945 2.05729 R3 3.59137 -0.00344 -0.00085 0.00669 0.00595 3.59731 R4 2.06803 0.00464 0.00028 0.00440 0.00468 2.07270 R5 2.65725 0.00045 -0.00006 0.00615 0.00615 2.66340 R6 2.66485 -0.00535 0.00024 -0.00459 -0.00433 2.66052 R7 2.84900 -0.00579 -0.00024 -0.00414 -0.00446 2.84455 R8 2.65681 -0.00353 0.00016 -0.00354 -0.00336 2.65345 R9 2.08451 0.00185 0.00016 0.00082 0.00098 2.08549 R10 2.72748 -0.00370 -0.00045 0.00071 0.00012 2.72760 R11 2.07542 0.00308 0.00027 0.00227 0.00255 2.07797 R12 2.05829 -0.00060 0.00001 -0.00078 -0.00077 2.05752 R13 2.63629 -0.00254 -0.00015 -0.00096 -0.00113 2.63516 R14 2.63673 -0.00200 -0.00015 -0.00092 -0.00109 2.63565 R15 2.05862 -0.00038 0.00001 -0.00059 -0.00058 2.05804 R16 2.65464 -0.00276 -0.00009 -0.00286 -0.00299 2.65165 R17 2.05348 0.00052 0.00004 0.00034 0.00038 2.05385 R18 2.05722 0.00001 0.00000 -0.00002 -0.00002 2.05721 R19 3.00829 0.00150 -0.00063 0.00860 0.00791 3.01620 R20 2.69555 0.00242 0.00031 -0.00098 -0.00067 2.69488 A1 1.96073 -0.00025 -0.00063 -0.00086 -0.00176 1.95897 A2 1.92933 -0.00258 0.00250 -0.01872 -0.01571 1.91362 A3 1.96855 0.00057 -0.00053 0.00559 0.00498 1.97352 A4 1.88430 -0.00011 -0.00047 -0.00348 -0.00410 1.88020 A5 1.84169 0.00085 -0.00039 0.00830 0.00799 1.84968 A6 1.87405 0.00174 -0.00068 0.01053 0.00959 1.88364 A7 2.07182 0.00324 0.00184 -0.00365 -0.00156 2.07026 A8 2.12621 -0.00370 -0.00156 0.00343 0.00163 2.12784 A9 2.08515 0.00046 -0.00028 0.00027 -0.00009 2.08506 A10 2.08383 0.00161 0.00135 -0.00569 -0.00429 2.07955 A11 2.09479 -0.00057 -0.00008 -0.00019 -0.00029 2.09450 A12 2.10456 -0.00104 -0.00127 0.00592 0.00448 2.10904 A13 1.95526 0.00149 -0.00021 0.00653 0.00633 1.96159 A14 1.94806 -0.00193 0.00110 -0.00990 -0.00879 1.93927 A15 1.95631 0.00032 -0.00020 0.00078 0.00053 1.95683 A16 1.82207 -0.00041 -0.00013 0.00105 0.00086 1.82293 A17 1.89957 0.00042 0.00004 0.00337 0.00339 1.90296 A18 1.87604 0.00005 -0.00063 -0.00192 -0.00250 1.87354 A19 2.09110 -0.00024 -0.00016 0.00029 0.00011 2.09121 A20 2.09704 0.00002 0.00033 -0.00126 -0.00087 2.09616 A21 2.09501 0.00022 -0.00017 0.00097 0.00077 2.09578 A22 2.09755 -0.00026 0.00025 -0.00133 -0.00105 2.09650 A23 2.09204 0.00017 -0.00013 0.00092 0.00078 2.09281 A24 2.09354 0.00009 -0.00012 0.00045 0.00030 2.09385 A25 2.09304 0.00018 -0.00010 0.00121 0.00109 2.09413 A26 2.09863 -0.00023 0.00003 -0.00073 -0.00070 2.09793 A27 2.09151 0.00005 0.00007 -0.00047 -0.00039 2.09112 A28 2.09866 0.00017 -0.00011 0.00142 0.00130 2.09996 A29 2.09614 -0.00034 0.00003 -0.00098 -0.00095 2.09519 A30 2.08839 0.00016 0.00008 -0.00044 -0.00036 2.08803 A31 2.29582 -0.00277 0.00157 -0.01253 -0.01065 2.28518 A32 1.66334 0.00340 0.00172 0.00083 0.00263 1.66597 A33 1.75854 -0.00215 -0.00069 -0.00287 -0.00422 1.75433 A34 2.85953 -0.00138 -0.00099 -0.00094 -0.00256 2.85697 D1 -1.27772 0.00133 -0.00877 0.05331 0.04456 -1.23315 D2 1.85999 0.00129 -0.00911 0.06605 0.05688 1.91687 D3 0.82835 -0.00079 -0.00804 0.03518 0.02741 0.85576 D4 -2.31713 -0.00083 -0.00838 0.04792 0.03972 -2.27740 D5 2.92662 0.00001 -0.00750 0.03925 0.03193 2.95855 D6 -0.21886 -0.00003 -0.00784 0.05199 0.04424 -0.17462 D7 -0.88268 0.00169 0.00928 -0.02123 -0.01194 -0.89462 D8 2.22724 0.00046 0.00966 -0.04781 -0.03824 2.18900 D9 1.26836 -0.00033 0.00980 -0.03645 -0.02647 1.24189 D10 -1.90490 -0.00156 0.01018 -0.06304 -0.05278 -1.95768 D11 -3.03666 0.00145 0.00882 -0.02339 -0.01451 -3.05117 D12 0.07326 0.00022 0.00920 -0.04997 -0.04081 0.03245 D13 0.01632 -0.00090 -0.00057 -0.01105 -0.01159 0.00473 D14 -3.12772 -0.00055 -0.00072 0.00735 0.00655 -3.12116 D15 -3.12147 -0.00085 -0.00022 -0.02349 -0.02360 3.13811 D16 0.01767 -0.00051 -0.00037 -0.00509 -0.00546 0.01221 D17 -0.02393 0.00048 0.00091 -0.00477 -0.00380 -0.02773 D18 3.12658 0.00057 0.00072 -0.00479 -0.00402 3.12256 D19 3.11374 0.00045 0.00059 0.00806 0.00861 3.12235 D20 -0.01893 0.00053 0.00039 0.00803 0.00840 -0.01053 D21 -2.75395 0.00071 0.00705 -0.03290 -0.02591 -2.77985 D22 -0.71770 -0.00011 0.00748 -0.03382 -0.02650 -0.74420 D23 1.38790 -0.00118 0.00730 -0.04273 -0.03550 1.35240 D24 0.39010 0.00036 0.00720 -0.05139 -0.04420 0.34590 D25 2.42635 -0.00045 0.00762 -0.05231 -0.04479 2.38156 D26 -1.75123 -0.00152 0.00745 -0.06122 -0.05379 -1.80503 D27 -0.00675 0.00016 0.00012 -0.00108 -0.00096 -0.00770 D28 -3.13688 -0.00020 0.00000 -0.00522 -0.00522 3.14109 D29 3.13237 0.00051 -0.00002 0.01752 0.01748 -3.13333 D30 0.00224 0.00015 -0.00014 0.01339 0.01323 0.01546 D31 0.49936 0.00010 -0.00447 0.04944 0.04496 0.54432 D32 2.61493 0.00060 -0.00419 0.05260 0.04836 2.66329 D33 -1.65253 0.00090 -0.00448 0.05608 0.05152 -1.60101 D34 0.00922 -0.00021 -0.00016 -0.00475 -0.00489 0.00432 D35 -3.13290 -0.00022 -0.00020 -0.00303 -0.00322 -3.13612 D36 -3.12343 -0.00012 -0.00036 -0.00477 -0.00511 -3.12854 D37 0.01764 -0.00013 -0.00039 -0.00305 -0.00343 0.01420 D38 -0.00310 0.00018 0.00011 0.00442 0.00452 0.00141 D39 3.14144 -0.00008 0.00016 0.00011 0.00027 -3.14148 D40 3.12702 0.00054 0.00024 0.00856 0.00878 3.13580 D41 -0.01162 0.00028 0.00028 0.00425 0.00453 -0.00709 D42 0.00187 -0.00014 -0.00010 -0.00148 -0.00158 0.00028 D43 -3.13921 -0.00013 -0.00006 -0.00320 -0.00325 3.14073 D44 3.14052 0.00011 -0.00014 0.00281 0.00265 -3.14001 D45 -0.00055 0.00012 -0.00010 0.00109 0.00099 0.00043 D46 0.24898 -0.00169 -0.00322 -0.02042 -0.02345 0.22552 D47 -2.78062 0.00217 -0.00475 0.07366 0.06885 -2.71176 Item Value Threshold Converged? Maximum Force 0.014881 0.000450 NO RMS Force 0.002329 0.000300 NO Maximum Displacement 0.116306 0.001800 NO RMS Displacement 0.027162 0.001200 NO Predicted change in Energy=-4.967963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801815 -1.024464 0.578734 2 6 0 0.601764 -0.624588 0.266969 3 6 0 0.907886 0.748058 0.174419 4 6 0 -0.184235 1.759531 0.398101 5 1 0 1.391213 -2.637883 0.142606 6 1 0 -1.076762 -0.795589 1.606950 7 6 0 1.617217 -1.576427 0.054820 8 6 0 2.213568 1.156556 -0.141716 9 1 0 0.056194 2.742245 -0.042797 10 6 0 3.211775 0.206250 -0.355625 11 6 0 2.911359 -1.160827 -0.256644 12 1 0 2.448265 2.217623 -0.213287 13 1 0 4.222887 0.520957 -0.600293 14 1 0 3.694676 -1.897714 -0.425528 15 8 0 -1.405808 1.359457 -0.258450 16 8 0 -2.724694 -1.179789 -1.132028 17 16 0 -2.002615 -0.088922 -0.564328 18 1 0 -0.413783 1.891821 1.465320 19 1 0 -0.981353 -2.098835 0.450187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492358 0.000000 3 C 2.495672 1.409408 0.000000 4 C 2.857387 2.513764 1.505270 0.000000 5 H 2.757300 2.166114 3.420411 4.678093 0.000000 6 H 1.088672 2.154586 2.893755 2.964213 3.410169 7 C 2.535915 1.407888 2.433246 3.806795 1.088794 8 C 3.790571 2.436680 1.404144 2.530699 3.892926 9 H 3.912872 3.424787 2.179299 1.103596 5.546388 10 C 4.300766 2.808927 2.425368 3.809681 3.413469 11 C 3.808427 2.428158 2.800636 4.305796 2.156836 12 H 4.658481 3.423211 2.163956 2.741113 4.981963 13 H 5.387584 3.895760 3.411889 4.685464 4.306802 14 H 4.689301 3.415627 3.889248 5.394419 2.485270 15 O 2.597838 2.871036 2.431947 1.443385 4.895191 16 O 2.578429 3.651132 4.314977 4.175503 4.548782 17 S 1.903615 2.785819 3.117258 2.765783 4.302909 18 H 3.072673 2.966428 2.172884 1.099614 5.052306 19 H 1.096828 2.170999 3.427837 3.940190 2.452396 6 7 8 9 10 6 H 0.000000 7 C 3.205673 0.000000 8 C 4.206540 2.804186 0.000000 9 H 4.064667 4.593174 2.679265 0.000000 10 C 4.821508 2.426730 1.394724 4.060397 0.000000 11 C 4.417182 1.394467 2.422887 4.840627 1.403191 12 H 4.981819 3.893243 1.089067 2.454852 2.156114 13 H 5.889949 3.408476 2.156766 4.754603 1.086853 14 H 5.302101 2.156339 3.406288 5.908829 2.159802 15 O 2.869183 4.225664 3.626939 2.023872 4.760400 16 O 3.219517 4.518641 5.552086 4.929717 6.145369 17 S 2.463946 3.962222 4.416562 3.539237 5.226907 18 H 2.771601 4.259485 3.166410 1.794022 4.393366 19 H 1.745180 2.679887 4.599505 4.975499 4.852327 11 12 13 14 15 11 C 0.000000 12 H 3.410316 0.000000 13 H 2.160230 2.485504 0.000000 14 H 1.088628 4.305181 2.481838 0.000000 15 O 4.998977 3.948718 5.701066 6.054091 0.000000 16 O 5.703661 6.256676 7.172458 6.497913 2.991716 17 S 5.038928 5.025308 6.255408 5.979141 1.596102 18 H 4.831189 3.333944 5.257825 5.900451 2.058861 19 H 4.066040 5.552863 5.920383 4.761573 3.555575 16 17 18 19 16 O 0.000000 17 S 1.426068 0.000000 18 H 4.639107 3.250723 0.000000 19 H 2.527309 2.472240 4.156677 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831420 -0.909878 0.879260 2 6 0 0.546940 -0.559180 0.427300 3 6 0 0.856697 0.795915 0.194490 4 6 0 -0.205903 1.839168 0.414359 5 1 0 1.306938 -2.587554 0.415010 6 1 0 -1.023321 -0.590754 1.902267 7 6 0 1.534521 -1.540879 0.219695 8 6 0 2.137195 1.156323 -0.255009 9 1 0 0.007830 2.777325 -0.126105 10 6 0 3.107460 0.176265 -0.463166 11 6 0 2.803940 -1.172824 -0.224883 12 1 0 2.374706 2.203850 -0.434853 13 1 0 4.099066 0.453751 -0.810971 14 1 0 3.565326 -1.933178 -0.390001 15 8 0 -1.478377 1.403653 -0.109567 16 8 0 -2.883188 -1.179993 -0.658784 17 16 0 -2.109662 -0.056152 -0.243681 18 1 0 -0.350332 2.064671 1.480867 19 1 0 -1.029672 -1.988415 0.857204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0679185 0.7230745 0.5789166 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 340.2036030712 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002985 0.000842 0.000082 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.507574848726E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-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 0.010595728 0.000161135 -0.008856351 2 6 -0.009053553 -0.000162003 0.001762623 3 6 -0.001986365 0.001086405 0.000234306 4 6 0.003788914 -0.003704259 -0.003690707 5 1 -0.000190163 0.000271220 -0.000546433 6 1 -0.001347327 0.002861556 0.004781959 7 6 -0.002175374 0.001485535 0.000128063 8 6 -0.001754845 -0.000681018 0.000924745 9 1 -0.000621878 0.001302386 -0.000769514 10 6 -0.001282001 -0.001532107 0.000333999 11 6 -0.000502530 0.001502539 0.000127982 12 1 -0.000065660 -0.000147191 -0.000312499 13 1 0.000498581 0.000307719 -0.000063250 14 1 0.000007855 -0.000294779 0.000171593 15 8 0.003736111 0.001898893 -0.003121423 16 8 0.001033309 -0.002531826 -0.003962891 17 16 0.000507930 0.001654988 0.011236968 18 1 -0.001268558 -0.000748557 0.002461550 19 1 0.000079827 -0.002730636 -0.000840718 ------------------------------------------------------------------- Cartesian Forces: Max 0.011236968 RMS 0.003171665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011897553 RMS 0.001792430 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= -8.36D-04 DEPred=-4.97D-04 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 3.6039D+00 6.1567D-01 Trust test= 1.68D+00 RLast= 2.05D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.01001 0.01356 0.01557 0.01592 Eigenvalues --- 0.01976 0.02024 0.02043 0.02110 0.02115 Eigenvalues --- 0.02126 0.02180 0.04590 0.05808 0.06632 Eigenvalues --- 0.07293 0.09716 0.09983 0.11863 0.12284 Eigenvalues --- 0.15995 0.16000 0.16001 0.16027 0.19139 Eigenvalues --- 0.21025 0.22001 0.22017 0.22707 0.23167 Eigenvalues --- 0.24649 0.24929 0.27605 0.29946 0.30843 Eigenvalues --- 0.31015 0.31598 0.34763 0.34807 0.34816 Eigenvalues --- 0.34872 0.35511 0.39326 0.40675 0.43339 Eigenvalues --- 0.44286 0.45600 0.46078 0.52522 0.65285 Eigenvalues --- 1.00172 RFO step: Lambda=-1.64640351D-03 EMin= 1.69877605D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03228068 RMS(Int)= 0.01040651 Iteration 2 RMS(Cart)= 0.00676062 RMS(Int)= 0.00238521 Iteration 3 RMS(Cart)= 0.00034784 RMS(Int)= 0.00237185 Iteration 4 RMS(Cart)= 0.00000263 RMS(Int)= 0.00237185 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00237185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82015 -0.01190 -0.01716 -0.02395 -0.04002 2.78013 R2 2.05729 0.00546 0.01891 0.01882 0.03773 2.09502 R3 3.59731 -0.00395 0.01189 -0.02216 -0.00868 3.58864 R4 2.07270 0.00276 0.00935 0.00502 0.01437 2.08707 R5 2.66340 -0.00118 0.01229 -0.00169 0.00896 2.67236 R6 2.66052 -0.00329 -0.00866 0.00194 -0.00667 2.65385 R7 2.84455 -0.00450 -0.00891 -0.01187 -0.02339 2.82116 R8 2.65345 -0.00232 -0.00672 -0.00053 -0.00741 2.64604 R9 2.08549 0.00133 0.00197 0.00369 0.00565 2.09115 R10 2.72760 -0.00272 0.00025 -0.00649 -0.00666 2.72094 R11 2.07797 0.00256 0.00510 0.01104 0.01613 2.09410 R12 2.05752 -0.00027 -0.00153 0.00062 -0.00092 2.05661 R13 2.63516 -0.00108 -0.00225 0.00185 -0.00024 2.63492 R14 2.63565 -0.00054 -0.00217 0.00263 0.00042 2.63606 R15 2.05804 -0.00014 -0.00117 0.00061 -0.00056 2.05748 R16 2.65165 -0.00168 -0.00598 -0.00332 -0.00919 2.64246 R17 2.05385 0.00057 0.00075 0.00278 0.00353 2.05739 R18 2.05721 0.00018 -0.00003 0.00165 0.00161 2.05882 R19 3.01620 0.00034 0.01582 -0.00168 0.01539 3.03159 R20 2.69488 0.00299 -0.00134 0.00719 0.00585 2.70073 A1 1.95897 -0.00008 -0.00352 -0.00549 -0.00855 1.95043 A2 1.91362 -0.00150 -0.03143 0.02742 -0.00277 1.91085 A3 1.97352 0.00041 0.00995 -0.00213 0.00618 1.97971 A4 1.88020 -0.00036 -0.00820 -0.01595 -0.02504 1.85516 A5 1.84968 0.00066 0.01598 0.00424 0.02045 1.87012 A6 1.88364 0.00095 0.01918 -0.01005 0.00885 1.89249 A7 2.07026 0.00262 -0.00311 0.03195 0.02931 2.09957 A8 2.12784 -0.00306 0.00325 -0.02666 -0.02346 2.10438 A9 2.08506 0.00044 -0.00019 -0.00518 -0.00596 2.07910 A10 2.07955 0.00096 -0.00858 0.01473 0.00273 2.08227 A11 2.09450 -0.00019 -0.00058 -0.00073 -0.00036 2.09414 A12 2.10904 -0.00077 0.00895 -0.01386 -0.00304 2.10599 A13 1.96159 0.00111 0.01266 0.00396 0.01777 1.97936 A14 1.93927 -0.00132 -0.01759 0.00813 -0.01084 1.92843 A15 1.95683 0.00027 0.00105 -0.00012 0.00002 1.95685 A16 1.82293 -0.00032 0.00172 -0.00315 -0.00060 1.82233 A17 1.90296 0.00026 0.00678 0.00301 0.00955 1.91251 A18 1.87354 -0.00007 -0.00500 -0.01278 -0.01781 1.85573 A19 2.09121 -0.00022 0.00021 -0.00300 -0.00274 2.08847 A20 2.09616 0.00018 -0.00174 0.00704 0.00520 2.10136 A21 2.09578 0.00003 0.00154 -0.00403 -0.00245 2.09333 A22 2.09650 -0.00003 -0.00209 0.00509 0.00248 2.09898 A23 2.09281 0.00006 0.00155 -0.00201 -0.00022 2.09260 A24 2.09385 -0.00002 0.00061 -0.00309 -0.00224 2.09161 A25 2.09413 -0.00016 0.00218 -0.00278 -0.00084 2.09329 A26 2.09793 -0.00007 -0.00140 -0.00004 -0.00133 2.09660 A27 2.09112 0.00023 -0.00078 0.00283 0.00216 2.09328 A28 2.09996 -0.00023 0.00261 -0.00327 -0.00069 2.09927 A29 2.09519 -0.00013 -0.00190 -0.00034 -0.00223 2.09296 A30 2.08803 0.00036 -0.00071 0.00362 0.00292 2.09095 A31 2.28518 -0.00229 -0.02129 0.00994 -0.00920 2.27598 A32 1.66597 0.00247 0.00525 0.03357 0.03015 1.69612 A33 1.75433 -0.00058 -0.00843 -0.00741 -0.03168 1.72265 A34 2.85697 -0.00215 -0.00512 -0.03892 -0.04808 2.80889 D1 -1.23315 0.00095 0.08912 -0.06302 0.02526 -1.20789 D2 1.91687 0.00084 0.11375 -0.07857 0.03472 1.95158 D3 0.85576 -0.00057 0.05482 -0.06813 -0.01311 0.84266 D4 -2.27740 -0.00068 0.07945 -0.08368 -0.00365 -2.28105 D5 2.95855 -0.00015 0.06386 -0.06302 0.00038 2.95893 D6 -0.17462 -0.00026 0.08849 -0.07858 0.00984 -0.16478 D7 -0.89462 0.00142 -0.02388 0.11413 0.09188 -0.80274 D8 2.18900 -0.00007 -0.07649 0.04829 -0.03478 2.15422 D9 1.24189 0.00019 -0.05295 0.11403 0.06477 1.30666 D10 -1.95768 -0.00130 -0.10556 0.04820 -0.06189 -2.01957 D11 -3.05117 0.00125 -0.02902 0.10607 0.08025 -2.97092 D12 0.03245 -0.00025 -0.08163 0.04023 -0.04641 -0.01396 D13 0.00473 -0.00065 -0.02318 -0.02208 -0.04466 -0.03993 D14 -3.12116 -0.00051 0.01310 -0.03167 -0.01804 -3.13921 D15 3.13811 -0.00056 -0.04721 -0.00703 -0.05407 3.08404 D16 0.01221 -0.00042 -0.01092 -0.01662 -0.02745 -0.01524 D17 -0.02773 0.00047 -0.00760 0.03212 0.02433 -0.00340 D18 3.12256 0.00054 -0.00804 0.03139 0.02315 -3.13747 D19 3.12235 0.00035 0.01723 0.01627 0.03351 -3.12732 D20 -0.01053 0.00042 0.01679 0.01554 0.03234 0.02180 D21 -2.77985 0.00052 -0.05181 0.05946 0.00783 -2.77203 D22 -0.74420 -0.00005 -0.05300 0.06336 0.01121 -0.73299 D23 1.35240 -0.00087 -0.07100 0.05259 -0.01870 1.33370 D24 0.34590 0.00038 -0.08840 0.06925 -0.01895 0.32695 D25 2.38156 -0.00018 -0.08959 0.07315 -0.01557 2.36600 D26 -1.80503 -0.00100 -0.10759 0.06238 -0.04548 -1.85050 D27 -0.00770 0.00015 -0.00192 0.00664 0.00470 -0.00301 D28 3.14109 -0.00007 -0.01043 0.00753 -0.00293 3.13816 D29 -3.13333 0.00028 0.03497 -0.00337 0.03163 -3.10170 D30 0.01546 0.00006 0.02645 -0.00249 0.02400 0.03947 D31 0.54432 0.00010 0.08992 0.01092 0.09879 0.64310 D32 2.66329 0.00052 0.09671 0.01812 0.11386 2.77715 D33 -1.60101 0.00064 0.10304 0.01448 0.11669 -1.48432 D34 0.00432 -0.00015 -0.00978 -0.00456 -0.01446 -0.01013 D35 -3.13612 -0.00019 -0.00644 -0.00984 -0.01633 3.13073 D36 -3.12854 -0.00008 -0.01022 -0.00530 -0.01563 3.13901 D37 0.01420 -0.00012 -0.00687 -0.01058 -0.01751 -0.00331 D38 0.00141 0.00013 0.00904 0.00442 0.01350 0.01491 D39 -3.14148 -0.00002 0.00054 0.00782 0.00835 -3.13313 D40 3.13580 0.00035 0.01756 0.00354 0.02112 -3.12626 D41 -0.00709 0.00020 0.00906 0.00693 0.01598 0.00889 D42 0.00028 -0.00012 -0.00316 -0.00548 -0.00868 -0.00839 D43 3.14073 -0.00008 -0.00650 -0.00022 -0.00680 3.13393 D44 -3.14001 0.00002 0.00530 -0.00886 -0.00354 3.13964 D45 0.00043 0.00006 0.00197 -0.00360 -0.00166 -0.00123 D46 0.22552 -0.00152 -0.04690 -0.08493 -0.13161 0.09391 D47 -2.71176 0.00232 0.13771 0.12283 0.25323 -2.45853 Item Value Threshold Converged? Maximum Force 0.011898 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.117044 0.001800 NO RMS Displacement 0.033637 0.001200 NO Predicted change in Energy=-1.657407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784944 -1.039225 0.592245 2 6 0 0.586939 -0.614230 0.273365 3 6 0 0.905971 0.760763 0.187102 4 6 0 -0.174217 1.774526 0.372067 5 1 0 1.351920 -2.625939 0.080669 6 1 0 -1.056378 -0.799072 1.639970 7 6 0 1.590982 -1.565431 0.029774 8 6 0 2.213176 1.157945 -0.119642 9 1 0 0.069151 2.761170 -0.065928 10 6 0 3.205499 0.202080 -0.337559 11 6 0 2.891156 -1.158646 -0.267309 12 1 0 2.456483 2.216924 -0.188849 13 1 0 4.222942 0.513454 -0.568155 14 1 0 3.666301 -1.903336 -0.444957 15 8 0 -1.372861 1.364463 -0.312254 16 8 0 -2.669837 -1.211655 -1.106976 17 16 0 -2.012309 -0.094004 -0.506128 18 1 0 -0.451186 1.899442 1.437750 19 1 0 -0.953048 -2.121770 0.452223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471179 0.000000 3 C 2.502657 1.414152 0.000000 4 C 2.887674 2.509035 1.492895 0.000000 5 H 2.710269 2.160857 3.417593 4.666701 0.000000 6 H 1.108637 2.145289 2.897365 3.001532 3.401288 7 C 2.497657 1.404359 2.430055 3.793205 1.088309 8 C 3.784582 2.437151 1.400225 2.514278 3.885828 9 H 3.950402 3.431698 2.183099 1.106587 5.539669 10 C 4.281239 2.810062 2.423886 3.794554 3.407104 11 C 3.777142 2.428607 2.798496 4.290550 2.154828 12 H 4.660415 3.424072 2.160054 2.725973 4.974537 13 H 5.369940 3.898762 3.410846 4.670046 4.303432 14 H 4.651457 3.414711 3.887974 5.379942 2.480886 15 O 2.634669 2.845872 2.409748 1.439859 4.847899 16 O 2.543601 3.587318 4.283862 4.163287 4.425520 17 S 1.899024 2.763030 3.118902 2.764274 4.251242 18 H 3.076043 2.958385 2.168545 1.108150 5.056870 19 H 1.104432 2.162459 3.440238 3.974182 2.388538 6 7 8 9 10 6 H 0.000000 7 C 3.191951 0.000000 8 C 4.197158 2.797540 0.000000 9 H 4.105147 4.587440 2.677696 0.000000 10 C 4.803803 2.421919 1.394945 4.057019 0.000000 11 C 4.398867 1.394340 2.418276 4.834173 1.398329 12 H 4.978052 3.886270 1.088772 2.451666 2.154701 13 H 5.871095 3.406830 2.157705 4.749572 1.088723 14 H 5.279205 2.155573 3.404239 5.902607 2.157928 15 O 2.931249 4.181582 3.597139 2.022589 4.723680 16 O 3.212349 4.424019 5.516670 4.936515 6.091816 17 S 2.452889 3.928867 4.423966 3.560656 5.228920 18 H 2.772928 4.261243 3.173974 1.809524 4.405009 19 H 1.780716 2.638193 4.594402 5.015624 4.828825 11 12 13 14 15 11 C 0.000000 12 H 3.404346 0.000000 13 H 2.158722 2.483155 0.000000 14 H 1.089482 4.301836 2.483124 0.000000 15 O 4.954790 3.925022 5.665925 6.007435 0.000000 16 O 5.624277 6.235164 7.125779 6.408068 2.991674 17 S 5.023392 5.040948 6.265078 5.960204 1.604246 18 H 4.840494 3.346813 5.271820 5.912648 2.048951 19 H 4.027808 5.555190 5.897156 4.710735 3.593673 16 17 18 19 16 O 0.000000 17 S 1.429162 0.000000 18 H 4.590966 3.192114 0.000000 19 H 2.491340 2.480384 4.170525 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827129 -0.923211 0.875347 2 6 0 0.523840 -0.552833 0.425823 3 6 0 0.855816 0.804252 0.206871 4 6 0 -0.192989 1.851309 0.386915 5 1 0 1.243132 -2.588683 0.340760 6 1 0 -1.017672 -0.595597 1.917191 7 6 0 1.493341 -1.540609 0.187937 8 6 0 2.142767 1.149189 -0.223716 9 1 0 0.032125 2.795116 -0.145144 10 6 0 3.102389 0.159031 -0.434862 11 6 0 2.774127 -1.185195 -0.233313 12 1 0 2.395847 2.194207 -0.394927 13 1 0 4.104697 0.430377 -0.762077 14 1 0 3.523214 -1.957265 -0.405787 15 8 0 -1.444343 1.413072 -0.174560 16 8 0 -2.833558 -1.190711 -0.664976 17 16 0 -2.117551 -0.042779 -0.204440 18 1 0 -0.389426 2.065601 1.456255 19 1 0 -1.020861 -2.009771 0.835040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0614251 0.7342570 0.5838806 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 340.8538979510 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000427 0.000936 0.002124 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.524732379798E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-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 -0.003645184 0.004472326 0.004159252 2 6 0.003093499 0.003556202 -0.001547849 3 6 0.000667103 -0.004513877 -0.000941148 4 6 -0.001001832 0.000074856 0.000681992 5 1 0.000114643 -0.000456460 -0.000108846 6 1 0.000602732 -0.001485913 -0.002648499 7 6 0.001047603 -0.000954548 0.000260806 8 6 0.000406168 0.000523192 0.000106805 9 1 -0.000172556 -0.000261139 0.000378213 10 6 0.001379268 0.000939642 -0.000249051 11 6 0.000669188 -0.001519090 0.000002513 12 1 0.000146743 0.000253717 -0.000067075 13 1 -0.000220223 0.000112074 0.000070587 14 1 -0.000136431 -0.000092477 -0.000066518 15 8 -0.001812287 -0.001491985 -0.002796038 16 8 0.000301941 -0.001161879 -0.007622910 17 16 -0.001195701 0.000332078 0.010621944 18 1 0.000388332 0.000410056 -0.000533431 19 1 -0.000633004 0.001263222 0.000299252 ------------------------------------------------------------------- Cartesian Forces: Max 0.010621944 RMS 0.002319603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005979656 RMS 0.001401000 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 5 6 7 DE= -1.72D-03 DEPred=-1.66D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 3.6039D+00 1.2553D+00 Trust test= 1.04D+00 RLast= 4.18D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.01002 0.01307 0.01583 0.01591 Eigenvalues --- 0.01916 0.02023 0.02031 0.02085 0.02115 Eigenvalues --- 0.02116 0.02160 0.04612 0.05962 0.06894 Eigenvalues --- 0.07287 0.09532 0.09960 0.11844 0.12160 Eigenvalues --- 0.15983 0.16000 0.16001 0.16026 0.17274 Eigenvalues --- 0.19582 0.22001 0.22160 0.22440 0.23034 Eigenvalues --- 0.24602 0.24765 0.27966 0.30611 0.31067 Eigenvalues --- 0.31160 0.31829 0.34795 0.34807 0.34830 Eigenvalues --- 0.34879 0.36246 0.40300 0.41468 0.43409 Eigenvalues --- 0.45583 0.45915 0.46167 0.56026 0.70960 Eigenvalues --- 1.00906 RFO step: Lambda=-1.66636163D-03 EMin= 1.48850613D-03 Quartic linear search produced a step of 0.10859. Iteration 1 RMS(Cart)= 0.06746230 RMS(Int)= 0.01222681 Iteration 2 RMS(Cart)= 0.01004505 RMS(Int)= 0.00213832 Iteration 3 RMS(Cart)= 0.00042842 RMS(Int)= 0.00211052 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00211052 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00211052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78013 0.00420 -0.00435 -0.01272 -0.01649 2.76363 R2 2.09502 -0.00297 0.00410 0.00800 0.01210 2.10712 R3 3.58864 -0.00097 -0.00094 0.00152 0.00247 3.59110 R4 2.08707 -0.00118 0.00156 0.00418 0.00574 2.09281 R5 2.67236 -0.00351 0.00097 0.00000 -0.00105 2.67131 R6 2.65385 0.00249 -0.00072 -0.00472 -0.00545 2.64840 R7 2.82116 0.00242 -0.00254 -0.00311 -0.00801 2.81316 R8 2.64604 0.00144 -0.00080 -0.00482 -0.00581 2.64023 R9 2.09115 -0.00042 0.00061 0.00074 0.00135 2.09250 R10 2.72094 0.00148 -0.00072 0.00301 0.00180 2.72274 R11 2.09410 -0.00056 0.00175 0.00400 0.00575 2.09985 R12 2.05661 0.00041 -0.00010 -0.00027 -0.00037 2.05624 R13 2.63492 0.00075 -0.00003 0.00029 0.00046 2.63538 R14 2.63606 0.00090 0.00005 0.00111 0.00117 2.63723 R15 2.05748 0.00028 -0.00006 -0.00024 -0.00030 2.05718 R16 2.64246 0.00148 -0.00100 -0.00159 -0.00238 2.64007 R17 2.05739 -0.00019 0.00038 0.00055 0.00094 2.05833 R18 2.05882 -0.00002 0.00018 0.00016 0.00033 2.05916 R19 3.03159 -0.00203 0.00167 0.01211 0.01524 3.04683 R20 2.70073 0.00397 0.00063 0.00295 0.00358 2.70431 A1 1.95043 0.00107 -0.00093 0.00568 0.00508 1.95551 A2 1.91085 0.00149 -0.00030 -0.02843 -0.02758 1.88326 A3 1.97971 -0.00109 0.00067 0.00729 0.00674 1.98644 A4 1.85516 -0.00035 -0.00272 -0.00195 -0.00484 1.85033 A5 1.87012 -0.00031 0.00222 0.01043 0.01271 1.88283 A6 1.89249 -0.00086 0.00096 0.00726 0.00758 1.90007 A7 2.09957 -0.00070 0.00318 -0.01404 -0.01134 2.08824 A8 2.10438 0.00059 -0.00255 0.01186 0.00998 2.11436 A9 2.07910 0.00012 -0.00065 0.00212 0.00126 2.08036 A10 2.08227 -0.00121 0.00030 -0.01937 -0.02255 2.05972 A11 2.09414 0.00060 -0.00004 0.00146 0.00247 2.09660 A12 2.10599 0.00061 -0.00033 0.01761 0.01963 2.12562 A13 1.97936 -0.00037 0.00193 0.01219 0.01494 1.99430 A14 1.92843 0.00153 -0.00118 -0.01702 -0.01918 1.90925 A15 1.95685 -0.00014 0.00000 0.00286 0.00226 1.95912 A16 1.82233 -0.00044 -0.00006 -0.00168 -0.00084 1.82149 A17 1.91251 -0.00021 0.00104 0.00273 0.00360 1.91611 A18 1.85573 -0.00038 -0.00193 -0.00033 -0.00251 1.85322 A19 2.08847 0.00018 -0.00030 0.00219 0.00200 2.09046 A20 2.10136 0.00012 0.00056 -0.00291 -0.00255 2.09881 A21 2.09333 -0.00030 -0.00027 0.00073 0.00056 2.09390 A22 2.09898 0.00014 0.00027 -0.00290 -0.00322 2.09576 A23 2.09260 0.00003 -0.00002 0.00250 0.00276 2.09536 A24 2.09161 -0.00017 -0.00024 0.00040 0.00045 2.09205 A25 2.09329 -0.00045 -0.00009 0.00114 0.00086 2.09416 A26 2.09660 0.00005 -0.00014 -0.00223 -0.00229 2.09431 A27 2.09328 0.00040 0.00023 0.00106 0.00138 2.09466 A28 2.09927 -0.00053 -0.00007 0.00086 0.00078 2.10005 A29 2.09296 0.00011 -0.00024 -0.00232 -0.00256 2.09040 A30 2.09095 0.00042 0.00032 0.00146 0.00178 2.09273 A31 2.27598 -0.00037 -0.00100 -0.02778 -0.02607 2.24991 A32 1.69612 -0.00069 0.00327 -0.00944 -0.01302 1.68310 A33 1.72265 0.00546 -0.00344 0.00492 -0.01440 1.70825 A34 2.80889 -0.00598 -0.00522 -0.05346 -0.06188 2.74700 D1 -1.20789 -0.00095 0.00274 0.09445 0.09686 -1.11104 D2 1.95158 -0.00084 0.00377 0.09844 0.10218 2.05376 D3 0.84266 0.00021 -0.00142 0.07746 0.07672 0.91938 D4 -2.28105 0.00032 -0.00040 0.08146 0.08205 -2.19900 D5 2.95893 -0.00056 0.00004 0.07120 0.07111 3.03004 D6 -0.16478 -0.00044 0.00107 0.07519 0.07644 -0.08834 D7 -0.80274 -0.00035 0.00998 -0.05968 -0.04936 -0.85210 D8 2.15422 -0.00402 -0.00378 -0.16350 -0.17103 1.98318 D9 1.30666 0.00155 0.00703 -0.06973 -0.06085 1.24582 D10 -2.01957 -0.00213 -0.00672 -0.17355 -0.18252 -2.20209 D11 -2.97092 0.00061 0.00871 -0.05518 -0.04493 -3.01585 D12 -0.01396 -0.00306 -0.00504 -0.15900 -0.16661 -0.18057 D13 -0.03993 0.00024 -0.00485 -0.01345 -0.01743 -0.05735 D14 -3.13921 0.00008 -0.00196 -0.00576 -0.00716 3.13682 D15 3.08404 0.00013 -0.00587 -0.01728 -0.02256 3.06148 D16 -0.01524 -0.00003 -0.00298 -0.00960 -0.01229 -0.02753 D17 -0.00340 -0.00002 0.00264 0.00899 0.01131 0.00791 D18 -3.13747 -0.00007 0.00251 0.00741 0.00945 -3.12802 D19 -3.12732 0.00009 0.00364 0.01311 0.01674 -3.11058 D20 0.02180 0.00005 0.00351 0.01152 0.01488 0.03668 D21 -2.77203 -0.00024 0.00085 -0.06679 -0.06573 -2.83775 D22 -0.73299 0.00000 0.00122 -0.07261 -0.07039 -0.80337 D23 1.33370 0.00045 -0.00203 -0.08248 -0.08465 1.24905 D24 0.32695 -0.00008 -0.00206 -0.07494 -0.07663 0.25033 D25 2.36600 0.00016 -0.00169 -0.08076 -0.08128 2.28471 D26 -1.85050 0.00061 -0.00494 -0.09063 -0.09555 -1.94606 D27 -0.00301 -0.00002 0.00051 0.00135 0.00159 -0.00142 D28 3.13816 0.00002 -0.00032 -0.00397 -0.00441 3.13375 D29 -3.10170 -0.00013 0.00343 0.01006 0.01331 -3.08839 D30 0.03947 -0.00010 0.00261 0.00474 0.00731 0.04678 D31 0.64310 0.00033 0.01073 0.08426 0.09345 0.73655 D32 2.77715 0.00044 0.01236 0.08865 0.10048 2.87763 D33 -1.48432 -0.00015 0.01267 0.09083 0.10309 -1.38123 D34 -0.01013 -0.00003 -0.00157 -0.00524 -0.00688 -0.01701 D35 3.13073 0.00004 -0.00177 -0.00292 -0.00464 3.12609 D36 3.13901 -0.00007 -0.00170 -0.00684 -0.00875 3.13026 D37 -0.00331 0.00000 -0.00190 -0.00451 -0.00651 -0.00982 D38 0.01491 0.00004 0.00147 0.00504 0.00656 0.02147 D39 -3.13313 0.00002 0.00091 0.00000 0.00100 -3.13213 D40 -3.12626 0.00000 0.00229 0.01035 0.01255 -3.11371 D41 0.00889 -0.00002 0.00174 0.00531 0.00699 0.01587 D42 -0.00839 0.00000 -0.00094 -0.00313 -0.00397 -0.01236 D43 3.13393 -0.00007 -0.00074 -0.00545 -0.00621 3.12772 D44 3.13964 0.00002 -0.00038 0.00191 0.00161 3.14124 D45 -0.00123 -0.00005 -0.00018 -0.00041 -0.00063 -0.00187 D46 0.09391 0.00023 -0.01429 -0.01842 -0.03089 0.06302 D47 -2.45853 0.00125 0.02750 0.24918 0.26983 -2.18870 Item Value Threshold Converged? Maximum Force 0.005980 0.000450 NO RMS Force 0.001401 0.000300 NO Maximum Displacement 0.394444 0.001800 NO RMS Displacement 0.071035 0.001200 NO Predicted change in Energy=-1.030076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783491 -1.002258 0.646586 2 6 0 0.579757 -0.605882 0.295587 3 6 0 0.907528 0.766179 0.204628 4 6 0 -0.183194 1.760104 0.400948 5 1 0 1.315207 -2.622211 0.058476 6 1 0 -1.064856 -0.669621 1.672989 7 6 0 1.564807 -1.563823 0.019628 8 6 0 2.208192 1.156130 -0.124369 9 1 0 0.053356 2.775127 0.026924 10 6 0 3.188382 0.191728 -0.362587 11 6 0 2.863119 -1.165382 -0.297368 12 1 0 2.457538 2.213009 -0.201264 13 1 0 4.204093 0.497282 -0.610313 14 1 0 3.626418 -1.917140 -0.496343 15 8 0 -1.338747 1.358921 -0.360423 16 8 0 -2.461106 -1.266386 -1.229650 17 16 0 -1.973829 -0.112404 -0.537688 18 1 0 -0.514709 1.817283 1.459995 19 1 0 -0.962726 -2.093197 0.581653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462451 0.000000 3 C 2.486412 1.413598 0.000000 4 C 2.837488 2.488189 1.488658 0.000000 5 H 2.715632 2.159326 3.415955 4.644047 0.000000 6 H 1.115041 2.146171 2.847438 2.880795 3.476199 7 C 2.494582 1.401473 2.427993 3.774837 1.088115 8 C 3.768711 2.435744 1.397150 2.521799 3.886736 9 H 3.918282 3.432273 2.190219 1.107304 5.542970 10 C 4.268468 2.806118 2.419509 3.796092 3.406513 11 C 3.770335 2.424536 2.794148 4.280903 2.155228 12 H 4.643389 3.423313 2.158841 2.746133 4.975111 13 H 5.357650 3.895309 3.406431 4.676072 4.303972 14 H 4.646568 3.410086 3.883803 5.370325 2.479243 15 O 2.626318 2.823378 2.390895 1.440811 4.802953 16 O 2.530695 3.465468 4.187621 4.124000 4.214033 17 S 1.900329 2.731057 3.102444 2.755666 4.179988 18 H 2.946810 2.902660 2.168761 1.111194 5.002195 19 H 1.107469 2.161757 3.437445 3.935511 2.396362 6 7 8 9 10 6 H 0.000000 7 C 3.232387 0.000000 8 C 4.156526 2.798718 0.000000 9 H 3.978218 4.594673 2.699511 0.000000 10 C 4.793280 2.421579 1.395562 4.080938 0.000000 11 C 4.422338 1.394581 2.418321 4.850520 1.397067 12 H 4.922361 3.887186 1.088613 2.479544 2.155396 13 H 5.859774 3.407463 2.157276 4.777370 1.089219 14 H 5.316987 2.154367 3.405102 5.920975 2.158029 15 O 2.885267 4.137330 3.560565 2.023272 4.675173 16 O 3.275814 4.225771 5.375182 4.922939 5.898696 17 S 2.454347 3.865121 4.389682 3.572968 5.174126 18 H 2.555919 4.222667 3.218932 1.814898 4.435890 19 H 1.796667 2.642827 4.594705 5.004070 4.831581 11 12 13 14 15 11 C 0.000000 12 H 3.404006 0.000000 13 H 2.158841 2.482236 0.000000 14 H 1.089659 4.302497 2.485182 0.000000 15 O 4.902220 3.894429 5.614975 5.950119 0.000000 16 O 5.406175 6.112023 6.922354 6.165969 2.984541 17 S 4.956065 5.015749 6.208358 5.884008 1.612312 18 H 4.836769 3.427920 5.319367 5.909492 2.050135 19 H 4.033685 5.554689 5.901473 4.717342 3.598057 16 17 18 19 16 O 0.000000 17 S 1.431058 0.000000 18 H 4.531189 3.137429 0.000000 19 H 2.491902 2.489737 4.032872 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837019 -0.851014 0.966675 2 6 0 0.500576 -0.524370 0.473820 3 6 0 0.841668 0.823376 0.217894 4 6 0 -0.214608 1.857483 0.393975 5 1 0 1.183500 -2.571111 0.389243 6 1 0 -1.031840 -0.409860 1.972033 7 6 0 1.445841 -1.528240 0.223133 8 6 0 2.118501 1.147328 -0.247702 9 1 0 0.007780 2.823674 -0.099118 10 6 0 3.061779 0.140957 -0.459924 11 6 0 2.721403 -1.194576 -0.231251 12 1 0 2.377584 2.184860 -0.451373 13 1 0 4.059616 0.395894 -0.814504 14 1 0 3.454889 -1.980373 -0.409795 15 8 0 -1.432414 1.408799 -0.231778 16 8 0 -2.660433 -1.263689 -0.738985 17 16 0 -2.102409 -0.057523 -0.208232 18 1 0 -0.461177 2.029145 1.463782 19 1 0 -1.037862 -1.938401 1.027821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0069126 0.7588892 0.6032180 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 342.0940828878 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010269 0.003225 -0.002373 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.539483908507E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 0.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010753598 0.003588402 0.008275475 2 6 0.007281738 0.002889516 -0.001619783 3 6 0.002003928 -0.003704202 -0.000350396 4 6 -0.002115405 0.002115681 0.000825377 5 1 0.000110204 -0.000671615 0.000108664 6 1 0.001481079 -0.003831204 -0.004777758 7 6 0.002429478 -0.002527277 0.000230255 8 6 0.001592728 0.001435017 -0.000502218 9 1 0.000063418 -0.001158636 0.000505055 10 6 0.002234512 0.001715067 -0.000679969 11 6 0.001126582 -0.002386588 -0.000314013 12 1 0.000141494 0.000358652 0.000165545 13 1 -0.000326518 -0.000074671 0.000199933 14 1 0.000006441 0.000037697 -0.000099016 15 8 -0.004097364 0.000271878 -0.004034252 16 8 0.000651236 -0.000305050 -0.011235118 17 16 -0.002382122 -0.002122408 0.014405413 18 1 0.001176554 0.001155746 -0.001534223 19 1 -0.000624386 0.003213996 0.000431031 ------------------------------------------------------------------- Cartesian Forces: Max 0.014405413 RMS 0.003643816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011434824 RMS 0.002410904 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.48D-03 DEPred=-1.03D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-01 DXNew= 3.6039D+00 1.6272D+00 Trust test= 1.43D+00 RLast= 5.42D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00793 0.01335 0.01579 0.01604 Eigenvalues --- 0.01965 0.02021 0.02042 0.02113 0.02115 Eigenvalues --- 0.02139 0.02166 0.04692 0.06034 0.06868 Eigenvalues --- 0.07231 0.09326 0.09641 0.11744 0.12005 Eigenvalues --- 0.15680 0.15999 0.16001 0.16022 0.16375 Eigenvalues --- 0.19010 0.21920 0.22002 0.22342 0.23110 Eigenvalues --- 0.24127 0.24642 0.27848 0.30545 0.31097 Eigenvalues --- 0.31208 0.32022 0.34792 0.34808 0.34828 Eigenvalues --- 0.34888 0.36374 0.40436 0.41008 0.43678 Eigenvalues --- 0.44104 0.45596 0.46387 0.53713 0.84992 Eigenvalues --- 1.00817 RFO step: Lambda=-3.48139701D-03 EMin= 8.94340882D-04 Quartic linear search produced a step of 0.46527. Iteration 1 RMS(Cart)= 0.05478756 RMS(Int)= 0.03479006 Iteration 2 RMS(Cart)= 0.02446101 RMS(Int)= 0.01428123 Iteration 3 RMS(Cart)= 0.01175043 RMS(Int)= 0.00873899 Iteration 4 RMS(Cart)= 0.00063350 RMS(Int)= 0.00872171 Iteration 5 RMS(Cart)= 0.00001683 RMS(Int)= 0.00872170 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00872170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76363 0.01143 -0.00767 -0.01823 -0.02314 2.74049 R2 2.10712 -0.00591 0.00563 0.01699 0.02262 2.12974 R3 3.59110 0.00065 0.00115 -0.01162 -0.00333 3.58777 R4 2.09281 -0.00309 0.00267 0.01305 0.01572 2.10853 R5 2.67131 -0.00088 -0.00049 -0.00718 -0.01344 2.65787 R6 2.64840 0.00510 -0.00254 -0.00198 -0.00431 2.64408 R7 2.81316 0.00473 -0.00373 -0.00600 -0.01796 2.79519 R8 2.64023 0.00317 -0.00270 -0.00376 -0.00695 2.63328 R9 2.09250 -0.00122 0.00063 0.00387 0.00450 2.09700 R10 2.72274 0.00341 0.00084 -0.00355 -0.00565 2.71709 R11 2.09985 -0.00175 0.00268 0.00960 0.01228 2.11213 R12 2.05624 0.00063 -0.00017 0.00009 -0.00008 2.05616 R13 2.63538 0.00186 0.00021 -0.00355 -0.00287 2.63250 R14 2.63723 0.00160 0.00054 -0.00218 -0.00178 2.63545 R15 2.05718 0.00037 -0.00014 -0.00004 -0.00018 2.05700 R16 2.64007 0.00269 -0.00111 -0.00235 -0.00316 2.63691 R17 2.05833 -0.00037 0.00044 0.00056 0.00100 2.05932 R18 2.05916 0.00000 0.00016 -0.00035 -0.00019 2.05896 R19 3.04683 0.00004 0.00709 0.00804 0.01911 3.06594 R20 2.70431 0.00546 0.00167 0.01427 0.01593 2.72024 A1 1.95551 0.00184 0.00237 0.00587 0.00989 1.96539 A2 1.88326 0.00151 -0.01283 0.00607 -0.00123 1.88203 A3 1.98644 -0.00164 0.00313 -0.00795 -0.00933 1.97712 A4 1.85033 -0.00041 -0.00225 -0.00138 -0.00201 1.84831 A5 1.88283 -0.00083 0.00591 0.00679 0.01323 1.89607 A6 1.90007 -0.00045 0.00353 -0.00957 -0.01106 1.88901 A7 2.08824 -0.00083 -0.00527 0.01031 0.00629 2.09452 A8 2.11436 0.00144 0.00464 -0.00914 -0.00453 2.10983 A9 2.08036 -0.00062 0.00059 -0.00118 -0.00183 2.07853 A10 2.05972 -0.00153 -0.01049 -0.00876 -0.02893 2.03078 A11 2.09660 0.00075 0.00115 0.00198 0.00643 2.10303 A12 2.12562 0.00077 0.00913 0.00694 0.02253 2.14815 A13 1.99430 -0.00076 0.00695 0.01312 0.02281 2.01711 A14 1.90925 0.00275 -0.00892 0.00352 -0.00327 1.90599 A15 1.95912 -0.00057 0.00105 -0.00007 -0.00286 1.95626 A16 1.82149 -0.00023 -0.00039 -0.01175 -0.01149 1.81000 A17 1.91611 -0.00030 0.00168 0.00111 0.00276 1.91887 A18 1.85322 -0.00081 -0.00117 -0.00831 -0.01156 1.84167 A19 2.09046 0.00017 0.00093 0.00151 0.00247 2.09293 A20 2.09881 0.00013 -0.00119 0.00064 -0.00062 2.09819 A21 2.09390 -0.00030 0.00026 -0.00212 -0.00183 2.09206 A22 2.09576 0.00016 -0.00150 -0.00092 -0.00395 2.09180 A23 2.09536 -0.00007 0.00128 0.00240 0.00440 2.09976 A24 2.09205 -0.00009 0.00021 -0.00154 -0.00057 2.09148 A25 2.09416 -0.00021 0.00040 -0.00030 -0.00056 2.09360 A26 2.09431 0.00007 -0.00106 -0.00358 -0.00434 2.08997 A27 2.09466 0.00014 0.00064 0.00381 0.00476 2.09942 A28 2.10005 -0.00020 0.00036 -0.00082 -0.00050 2.09956 A29 2.09040 0.00015 -0.00119 -0.00367 -0.00486 2.08554 A30 2.09273 0.00005 0.00083 0.00449 0.00533 2.09806 A31 2.24991 -0.00007 -0.01213 -0.01107 -0.00930 2.24061 A32 1.68310 -0.00014 -0.00606 0.00441 -0.02316 1.65994 A33 1.70825 0.00699 -0.00670 -0.01474 -0.08883 1.61941 A34 2.74700 -0.00967 -0.02879 -0.16042 -0.19892 2.54809 D1 -1.11104 -0.00238 0.04506 -0.00568 0.03936 -1.07168 D2 2.05376 -0.00169 0.04754 -0.00510 0.04310 2.09687 D3 0.91938 -0.00092 0.03570 -0.00035 0.04172 0.96109 D4 -2.19900 -0.00023 0.03817 0.00023 0.04546 -2.15355 D5 3.03004 -0.00147 0.03309 -0.01327 0.02107 3.05111 D6 -0.08834 -0.00078 0.03556 -0.01269 0.02481 -0.06353 D7 -0.85210 0.00030 -0.02297 0.02632 -0.00346 -0.85557 D8 1.98318 -0.00667 -0.07958 -0.18982 -0.27503 1.70815 D9 1.24582 0.00302 -0.02831 0.03561 0.00640 1.25221 D10 -2.20209 -0.00395 -0.08492 -0.18053 -0.26517 -2.46726 D11 -3.01585 0.00164 -0.02091 0.03816 0.01537 -3.00047 D12 -0.18057 -0.00533 -0.07752 -0.17798 -0.25619 -0.43676 D13 -0.05735 0.00052 -0.00811 -0.01200 -0.01550 -0.07285 D14 3.13682 0.00070 -0.00333 -0.01569 -0.01656 3.12027 D15 3.06148 -0.00013 -0.01049 -0.01268 -0.01921 3.04227 D16 -0.02753 0.00004 -0.00572 -0.01637 -0.02027 -0.04780 D17 0.00791 -0.00057 0.00526 0.02564 0.02988 0.03778 D18 -3.12802 -0.00063 0.00440 0.01817 0.02052 -3.10750 D19 -3.11058 0.00012 0.00779 0.02607 0.03348 -3.07710 D20 0.03668 0.00006 0.00692 0.01860 0.02412 0.06081 D21 -2.83775 -0.00011 -0.03058 0.00149 -0.03045 -2.86821 D22 -0.80337 0.00099 -0.03275 -0.00280 -0.03307 -0.83644 D23 1.24905 0.00141 -0.03939 -0.01088 -0.05115 1.19790 D24 0.25033 -0.00029 -0.03565 0.00507 -0.02993 0.22040 D25 2.28471 0.00081 -0.03782 0.00079 -0.03255 2.25216 D26 -1.94606 0.00123 -0.04446 -0.00730 -0.05063 -1.99669 D27 -0.00142 -0.00012 0.00074 0.00380 0.00349 0.00207 D28 3.13375 0.00003 -0.00205 -0.00643 -0.00857 3.12519 D29 -3.08839 0.00014 0.00619 0.00047 0.00398 -3.08441 D30 0.04678 0.00028 0.00340 -0.00977 -0.00808 0.03870 D31 0.73655 -0.00056 0.04348 0.03578 0.07180 0.80835 D32 2.87763 -0.00013 0.04675 0.04635 0.09039 2.96802 D33 -1.38123 -0.00092 0.04796 0.03881 0.08367 -1.29756 D34 -0.01701 -0.00009 -0.00320 -0.00830 -0.01141 -0.02843 D35 3.12609 0.00002 -0.00216 -0.00336 -0.00504 3.12106 D36 3.13026 -0.00015 -0.00407 -0.01580 -0.02078 3.10948 D37 -0.00982 -0.00004 -0.00303 -0.01086 -0.01440 -0.02422 D38 0.02147 0.00011 0.00305 0.00672 0.00957 0.03104 D39 -3.13213 0.00012 0.00046 -0.00039 0.00050 -3.13163 D40 -3.11371 -0.00003 0.00584 0.01692 0.02155 -3.09216 D41 0.01587 -0.00002 0.00325 0.00982 0.01248 0.02835 D42 -0.01236 0.00001 -0.00185 -0.00451 -0.00565 -0.01801 D43 3.12772 -0.00009 -0.00289 -0.00947 -0.01208 3.11563 D44 3.14124 0.00000 0.00075 0.00264 0.00353 -3.13841 D45 -0.00187 -0.00010 -0.00029 -0.00231 -0.00290 -0.00476 D46 0.06302 0.00140 -0.01437 -0.04130 -0.04202 0.02100 D47 -2.18870 -0.00125 0.12554 0.32927 0.41737 -1.77133 Item Value Threshold Converged? Maximum Force 0.011435 0.000450 NO RMS Force 0.002411 0.000300 NO Maximum Displacement 0.657915 0.001800 NO RMS Displacement 0.079109 0.001200 NO Predicted change in Energy=-2.531436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785387 -0.964538 0.692312 2 6 0 0.560852 -0.583978 0.310325 3 6 0 0.905312 0.775878 0.208649 4 6 0 -0.190224 1.747996 0.415241 5 1 0 1.254090 -2.608138 0.023316 6 1 0 -1.065100 -0.594957 1.719603 7 6 0 1.522813 -1.553890 0.007618 8 6 0 2.202549 1.153124 -0.132859 9 1 0 0.017047 2.783092 0.073161 10 6 0 3.167513 0.176669 -0.378513 11 6 0 2.822905 -1.174159 -0.318239 12 1 0 2.461941 2.206208 -0.225613 13 1 0 4.183825 0.473634 -0.636331 14 1 0 3.567499 -1.940016 -0.533120 15 8 0 -1.328412 1.351588 -0.368802 16 8 0 -2.112953 -1.303372 -1.323895 17 16 0 -1.990551 -0.122897 -0.509262 18 1 0 -0.546562 1.760726 1.474530 19 1 0 -0.961417 -2.065512 0.649291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450206 0.000000 3 C 2.474154 1.406485 0.000000 4 C 2.790846 2.452188 1.479152 0.000000 5 H 2.703414 2.158744 3.406987 4.606034 0.000000 6 H 1.127012 2.151721 2.836316 2.820673 3.508409 7 C 2.478695 1.399189 2.418582 3.742072 1.088070 8 C 3.754086 2.430865 1.393473 2.525796 3.882146 9 H 3.882264 3.418937 2.199154 1.109687 5.531557 10 C 4.251404 2.801386 2.412751 3.791241 3.402618 11 C 3.752989 2.420803 2.785214 4.260977 2.152704 12 H 4.630481 3.418553 2.158129 2.766700 4.969789 13 H 5.341039 3.891097 3.399116 4.675693 4.302999 14 H 4.626106 3.404433 3.874731 5.349888 2.471410 15 O 2.604856 2.788718 2.377901 1.437822 4.743681 16 O 2.437690 3.215189 3.972643 4.004039 3.854137 17 S 1.898568 2.719187 3.115961 2.756106 4.121621 18 H 2.845341 2.842425 2.163405 1.117691 4.943212 19 H 1.115788 2.151080 3.428168 3.897738 2.365325 6 7 8 9 10 6 H 0.000000 7 C 3.247728 0.000000 8 C 4.143058 2.794584 0.000000 9 H 3.910630 4.591410 2.734164 0.000000 10 C 4.786701 2.418465 1.394621 4.113743 0.000000 11 C 4.427737 1.393060 2.415669 4.866813 1.395394 12 H 4.906160 3.882615 1.088519 2.529736 2.154121 13 H 5.851796 3.406832 2.154216 4.816535 1.089747 14 H 5.323995 2.149937 3.404529 5.939784 2.159687 15 O 2.867020 4.088151 3.544396 2.013652 4.646921 16 O 3.295866 3.880011 5.106515 4.815377 5.564853 17 S 2.459094 3.828660 4.399090 3.579726 5.168410 18 H 2.424497 4.173827 3.241989 1.823930 4.442675 19 H 1.821771 2.616277 4.580618 4.979787 4.809556 11 12 13 14 15 11 C 0.000000 12 H 3.400846 0.000000 13 H 2.160673 2.476971 0.000000 14 H 1.089556 4.302092 2.493234 0.000000 15 O 4.859566 3.888143 5.588124 5.901831 0.000000 16 O 5.038921 5.869670 6.578746 5.770457 2.928570 17 S 4.930619 5.032879 6.204427 5.847599 1.622425 18 H 4.814653 3.484255 5.337500 5.886566 2.043662 19 H 4.006460 5.543684 5.879933 4.682407 3.584379 16 17 18 19 16 O 0.000000 17 S 1.439490 0.000000 18 H 4.435478 3.093311 0.000000 19 H 2.408393 2.484978 3.936143 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850751 -0.790645 1.024089 2 6 0 0.467492 -0.480514 0.505290 3 6 0 0.811964 0.850829 0.210224 4 6 0 -0.260558 1.857097 0.368377 5 1 0 1.126851 -2.534619 0.427355 6 1 0 -1.055290 -0.291719 2.013731 7 6 0 1.400023 -1.494625 0.260963 8 6 0 2.084157 1.163444 -0.264713 9 1 0 -0.071767 2.838272 -0.114382 10 6 0 3.023659 0.149916 -0.451961 11 6 0 2.676178 -1.177634 -0.198994 12 1 0 2.342591 2.192806 -0.506576 13 1 0 4.021043 0.397448 -0.814592 14 1 0 3.399270 -1.975159 -0.366991 15 8 0 -1.453421 1.382711 -0.279211 16 8 0 -2.318890 -1.358867 -0.837100 17 16 0 -2.132496 -0.087902 -0.187456 18 1 0 -0.541386 2.007117 1.439761 19 1 0 -1.035870 -1.885682 1.131829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9710133 0.7921051 0.6274180 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 344.2057994557 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.010335 0.006588 -0.009062 Ang= 1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.553005685941E-01 A.U. after 17 cycles NFock= 16 Conv=0.93D-08 -V/T= 0.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024370156 0.003250619 0.022793425 2 6 0.013369377 -0.002119420 -0.002982172 3 6 0.004076312 -0.000532181 0.000462675 4 6 -0.006248839 0.006472539 0.004245813 5 1 -0.000035472 -0.001020871 0.000617883 6 1 0.004019688 -0.007202759 -0.008597067 7 6 0.004182518 -0.005681981 -0.000214357 8 6 0.003651998 0.003691586 -0.001928072 9 1 0.000619889 -0.002487354 0.000479855 10 6 0.004294117 0.003026462 -0.001445492 11 6 0.002241745 -0.003989759 -0.001020703 12 1 0.000013558 0.000536268 0.000665908 13 1 -0.000302913 -0.000589128 0.000352002 14 1 0.000580636 0.000289742 -0.000169386 15 8 -0.010555005 0.007684227 -0.009592441 16 8 -0.006073802 0.002392035 -0.022616628 17 16 0.008695646 -0.012564095 0.020499793 18 1 0.002641911 0.002462071 -0.002914366 19 1 -0.000801206 0.006381999 0.001363330 ------------------------------------------------------------------- Cartesian Forces: Max 0.024370156 RMS 0.007552611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023680410 RMS 0.004908393 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= -1.35D-03 DEPred=-2.53D-03 R= 5.34D-01 TightC=F SS= 1.41D+00 RLast= 6.97D-01 DXNew= 3.6039D+00 2.0903D+00 Trust test= 5.34D-01 RLast= 6.97D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.01127 0.01441 0.01597 0.01864 Eigenvalues --- 0.02007 0.02033 0.02077 0.02113 0.02116 Eigenvalues --- 0.02141 0.02357 0.04797 0.06002 0.06748 Eigenvalues --- 0.07146 0.09426 0.09830 0.11658 0.11958 Eigenvalues --- 0.15579 0.15996 0.15999 0.16020 0.16279 Eigenvalues --- 0.18775 0.21857 0.22001 0.22289 0.23179 Eigenvalues --- 0.24059 0.24638 0.27782 0.30502 0.31073 Eigenvalues --- 0.31148 0.31912 0.34786 0.34808 0.34823 Eigenvalues --- 0.34885 0.36071 0.39867 0.40561 0.43559 Eigenvalues --- 0.43672 0.45592 0.46360 0.53382 0.82278 Eigenvalues --- 1.00208 RFO step: Lambda=-5.67313135D-03 EMin= 2.97031564D-03 Quartic linear search produced a step of -0.27720. Iteration 1 RMS(Cart)= 0.04380574 RMS(Int)= 0.00293017 Iteration 2 RMS(Cart)= 0.00178261 RMS(Int)= 0.00234183 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.00234182 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00234182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74049 0.02368 0.00641 0.00242 0.00795 2.74845 R2 2.12974 -0.01120 -0.00627 -0.00435 -0.01062 2.11912 R3 3.58777 0.00587 0.00092 0.00279 0.00183 3.58961 R4 2.10853 -0.00622 -0.00436 0.00413 -0.00023 2.10830 R5 2.65787 0.00683 0.00373 -0.00793 -0.00303 2.65484 R6 2.64408 0.00973 0.00120 0.00163 0.00276 2.64684 R7 2.79519 0.00949 0.00498 0.00595 0.01292 2.80812 R8 2.63328 0.00665 0.00193 0.00049 0.00252 2.63581 R9 2.09700 -0.00235 -0.00125 0.00082 -0.00043 2.09657 R10 2.71709 0.00678 0.00157 0.00045 0.00307 2.72016 R11 2.11213 -0.00358 -0.00340 0.00172 -0.00169 2.11044 R12 2.05616 0.00101 0.00002 0.00071 0.00073 2.05689 R13 2.63250 0.00477 0.00080 -0.00008 0.00061 2.63311 R14 2.63545 0.00374 0.00049 0.00069 0.00123 2.63669 R15 2.05700 0.00047 0.00005 0.00020 0.00025 2.05725 R16 2.63691 0.00534 0.00088 0.00441 0.00525 2.64216 R17 2.05932 -0.00053 -0.00028 -0.00066 -0.00094 2.05838 R18 2.05896 0.00023 0.00005 -0.00044 -0.00039 2.05857 R19 3.06594 0.00543 -0.00530 0.00941 0.00336 3.06930 R20 2.72024 0.01135 -0.00442 0.01463 0.01021 2.73045 A1 1.96539 0.00325 -0.00274 0.01093 0.00810 1.97350 A2 1.88203 -0.00085 0.00034 -0.01918 -0.02073 1.86130 A3 1.97712 -0.00217 0.00259 -0.00537 -0.00181 1.97530 A4 1.84831 0.00129 0.00056 0.02089 0.02084 1.86915 A5 1.89607 -0.00190 -0.00367 0.00141 -0.00246 1.89361 A6 1.88901 0.00056 0.00307 -0.00781 -0.00307 1.88594 A7 2.09452 -0.00161 -0.00174 -0.01336 -0.01578 2.07874 A8 2.10983 0.00354 0.00126 0.01002 0.01157 2.12139 A9 2.07853 -0.00196 0.00051 0.00326 0.00416 2.08269 A10 2.03078 -0.00174 0.00802 -0.01722 -0.00716 2.02362 A11 2.10303 0.00071 -0.00178 0.00275 0.00018 2.10321 A12 2.14815 0.00102 -0.00624 0.01523 0.00760 2.15574 A13 2.01711 -0.00037 -0.00632 0.01024 0.00320 2.02031 A14 1.90599 0.00461 0.00091 0.00659 0.00650 1.91248 A15 1.95626 -0.00242 0.00079 -0.00521 -0.00326 1.95300 A16 1.81000 -0.00074 0.00318 -0.01212 -0.00874 1.80126 A17 1.91887 -0.00032 -0.00076 -0.00277 -0.00356 1.91530 A18 1.84167 -0.00046 0.00320 0.00244 0.00614 1.84781 A19 2.09293 0.00005 -0.00068 0.00268 0.00202 2.09495 A20 2.09819 0.00002 0.00017 -0.00382 -0.00370 2.09449 A21 2.09206 -0.00007 0.00051 0.00112 0.00166 2.09372 A22 2.09180 0.00014 0.00110 -0.00356 -0.00213 2.08967 A23 2.09976 -0.00036 -0.00122 0.00229 0.00092 2.10068 A24 2.09148 0.00023 0.00016 0.00123 0.00122 2.09270 A25 2.09360 0.00042 0.00015 0.00078 0.00109 2.09469 A26 2.08997 0.00026 0.00120 -0.00195 -0.00082 2.08916 A27 2.09942 -0.00068 -0.00132 0.00112 -0.00028 2.09914 A28 2.09956 0.00066 0.00014 0.00027 0.00040 2.09996 A29 2.08554 0.00032 0.00135 -0.00164 -0.00029 2.08525 A30 2.09806 -0.00098 -0.00148 0.00135 -0.00013 2.09793 A31 2.24061 -0.00038 0.00258 -0.02145 -0.02319 2.21742 A32 1.65994 0.00154 0.00642 -0.01141 -0.00096 1.65898 A33 1.61941 0.01554 0.02462 0.01558 0.05770 1.67711 A34 2.54809 -0.01062 0.05514 -0.13687 -0.07731 2.47077 D1 -1.07168 -0.00421 -0.01091 0.02083 0.00967 -1.06201 D2 2.09687 -0.00292 -0.01195 0.02433 0.01214 2.10901 D3 0.96109 -0.00132 -0.01156 0.04057 0.02662 0.98772 D4 -2.15355 -0.00004 -0.01260 0.04407 0.02910 -2.12445 D5 3.05111 -0.00254 -0.00584 0.01447 0.00794 3.05905 D6 -0.06353 -0.00125 -0.00688 0.01797 0.01042 -0.05311 D7 -0.85557 -0.00244 0.00096 -0.07354 -0.07070 -0.92626 D8 1.70815 -0.00932 0.07624 -0.21327 -0.13587 1.57227 D9 1.25221 0.00164 -0.00177 -0.05938 -0.06096 1.19126 D10 -2.46726 -0.00525 0.07351 -0.19911 -0.12613 -2.59339 D11 -3.00047 0.00035 -0.00426 -0.05088 -0.05462 -3.05509 D12 -0.43676 -0.00653 0.07102 -0.19061 -0.11979 -0.55655 D13 -0.07285 0.00112 0.00430 0.01469 0.01762 -0.05523 D14 3.12027 0.00131 0.00459 -0.00171 0.00233 3.12260 D15 3.04227 -0.00006 0.00533 0.01136 0.01532 3.05759 D16 -0.04780 0.00012 0.00562 -0.00504 0.00004 -0.04776 D17 0.03778 -0.00129 -0.00828 0.00906 0.00091 0.03869 D18 -3.10750 -0.00130 -0.00569 0.00290 -0.00237 -3.10987 D19 -3.07710 -0.00002 -0.00928 0.01278 0.00369 -3.07341 D20 0.06081 -0.00002 -0.00669 0.00662 0.00041 0.06122 D21 -2.86821 -0.00082 0.00844 -0.03827 -0.02917 -2.89737 D22 -0.83644 0.00125 0.00917 -0.04262 -0.03369 -0.87013 D23 1.19790 0.00214 0.01418 -0.03856 -0.02397 1.17392 D24 0.22040 -0.00103 0.00830 -0.02184 -0.01363 0.20677 D25 2.25216 0.00105 0.00902 -0.02619 -0.01815 2.23401 D26 -1.99669 0.00194 0.01404 -0.02213 -0.00844 -2.00512 D27 0.00207 -0.00012 -0.00097 0.00038 -0.00034 0.00173 D28 3.12519 0.00026 0.00237 -0.00223 0.00011 3.12530 D29 -3.08441 0.00016 -0.00110 -0.01615 -0.01636 -3.10077 D30 0.03870 0.00054 0.00224 -0.01876 -0.01591 0.02280 D31 0.80835 -0.00439 -0.01990 -0.01526 -0.03298 0.77537 D32 2.96802 -0.00284 -0.02506 -0.00673 -0.03090 2.93712 D33 -1.29756 -0.00370 -0.02319 -0.01397 -0.03613 -1.33370 D34 -0.02843 -0.00010 0.00316 -0.00373 -0.00066 -0.02908 D35 3.12106 -0.00007 0.00140 0.00024 0.00147 3.12253 D36 3.10948 -0.00010 0.00576 -0.00989 -0.00393 3.10555 D37 -0.02422 -0.00007 0.00399 -0.00592 -0.00180 -0.02603 D38 0.03104 0.00011 -0.00265 0.00250 -0.00004 0.03100 D39 -3.13163 0.00027 -0.00014 -0.00033 -0.00057 -3.13220 D40 -3.09216 -0.00027 -0.00597 0.00509 -0.00049 -3.09264 D41 0.02835 -0.00011 -0.00346 0.00226 -0.00101 0.02734 D42 -0.01801 0.00002 0.00157 -0.00079 0.00058 -0.01744 D43 3.11563 -0.00001 0.00335 -0.00480 -0.00157 3.11406 D44 -3.13841 -0.00015 -0.00098 0.00209 0.00111 -3.13730 D45 -0.00476 -0.00018 0.00080 -0.00192 -0.00103 -0.00580 D46 0.02100 0.00752 0.01165 0.06536 0.07249 0.09349 D47 -1.77133 -0.01889 -0.11569 0.11252 0.00734 -1.76399 Item Value Threshold Converged? Maximum Force 0.023680 0.000450 NO RMS Force 0.004908 0.000300 NO Maximum Displacement 0.242028 0.001800 NO RMS Displacement 0.043828 0.001200 NO Predicted change in Energy=-2.828687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788857 -0.949663 0.726146 2 6 0 0.561908 -0.589074 0.325231 3 6 0 0.899277 0.769374 0.204850 4 6 0 -0.205108 1.736455 0.435625 5 1 0 1.254194 -2.618413 0.051201 6 1 0 -1.065758 -0.558020 1.739783 7 6 0 1.521551 -1.563667 0.023455 8 6 0 2.192238 1.148543 -0.155668 9 1 0 -0.009189 2.778721 0.109748 10 6 0 3.157094 0.170853 -0.400544 11 6 0 2.817010 -1.182967 -0.320597 12 1 0 2.447100 2.201480 -0.263033 13 1 0 4.168973 0.467631 -0.673470 14 1 0 3.561287 -1.948625 -0.536246 15 8 0 -1.350694 1.356533 -0.348788 16 8 0 -1.991463 -1.246293 -1.451971 17 16 0 -1.963334 -0.137181 -0.526340 18 1 0 -0.547605 1.731693 1.498597 19 1 0 -0.972883 -2.049921 0.709430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454415 0.000000 3 C 2.465083 1.404881 0.000000 4 C 2.764127 2.451242 1.485991 0.000000 5 H 2.722927 2.161613 3.409791 4.608929 0.000000 6 H 1.121392 2.156668 2.824775 2.775998 3.532521 7 C 2.491738 1.400648 2.421406 3.747271 1.088458 8 C 3.750598 2.430751 1.394808 2.538215 3.887503 9 H 3.858584 3.422663 2.207222 1.109458 5.543340 10 C 4.253883 2.799863 2.412979 3.801933 3.406628 11 C 3.761964 2.419770 2.786652 4.269438 2.154329 12 H 4.623807 3.418654 2.160000 2.781830 4.975253 13 H 5.343007 3.889081 3.399030 4.687493 4.306362 14 H 4.638459 3.403938 3.875956 5.358179 2.473133 15 O 2.605703 2.810291 2.390323 1.439449 4.769238 16 O 2.505682 3.179636 3.894142 3.956118 3.830996 17 S 1.899538 2.703003 3.090473 2.743583 4.103968 18 H 2.800813 2.827325 2.166404 1.116798 4.925937 19 H 1.115667 2.153431 3.421696 3.873125 2.390882 6 7 8 9 10 6 H 0.000000 7 C 3.263629 0.000000 8 C 4.137587 2.799640 0.000000 9 H 3.860983 4.605099 2.752128 0.000000 10 C 4.790066 2.421433 1.395274 4.133609 0.000000 11 C 4.439776 1.393383 2.419397 4.885445 1.398170 12 H 4.895537 3.887807 1.088650 2.550594 2.155562 13 H 5.854755 3.408917 2.153890 4.838554 1.089249 14 H 5.340752 2.149879 3.407577 5.959313 2.161938 15 O 2.847601 4.112897 3.554283 2.008111 4.661403 16 O 3.393810 3.823463 4.991892 4.750695 5.442559 17 S 2.473472 3.805464 4.365691 3.567320 5.131228 18 H 2.359965 4.161351 3.253213 1.820731 4.446094 19 H 1.815496 2.632338 4.582199 4.960252 4.818775 11 12 13 14 15 11 C 0.000000 12 H 3.405089 0.000000 13 H 2.162590 2.477809 0.000000 14 H 1.089351 4.305744 2.495277 0.000000 15 O 4.880534 3.891597 5.600205 5.923409 0.000000 16 O 4.940185 5.744697 6.441628 5.671406 2.898672 17 S 4.897722 4.999059 6.163816 5.814023 1.624202 18 H 4.808882 3.506037 5.344328 5.879483 2.049031 19 H 4.021921 5.542236 5.889750 4.703261 3.586990 16 17 18 19 16 O 0.000000 17 S 1.444892 0.000000 18 H 4.433844 3.097958 0.000000 19 H 2.520908 2.483283 3.886418 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845041 -0.766830 1.081293 2 6 0 0.469761 -0.467942 0.536056 3 6 0 0.785193 0.859618 0.201728 4 6 0 -0.308254 1.850931 0.374479 5 1 0 1.158692 -2.516512 0.499920 6 1 0 -1.051218 -0.236075 2.047373 7 6 0 1.413771 -1.476504 0.304833 8 6 0 2.045109 1.182658 -0.302006 9 1 0 -0.145937 2.836710 -0.108002 10 6 0 2.998474 0.179032 -0.476993 11 6 0 2.677358 -1.149635 -0.183041 12 1 0 2.281966 2.209684 -0.574540 13 1 0 3.985159 0.433180 -0.862122 14 1 0 3.410933 -1.938951 -0.342827 15 8 0 -1.504236 1.365818 -0.262940 16 8 0 -2.199746 -1.365565 -0.939780 17 16 0 -2.114590 -0.137251 -0.183667 18 1 0 -0.572682 1.996251 1.449745 19 1 0 -1.019824 -1.858258 1.232780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9403485 0.8003848 0.6388131 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 344.3824858695 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.002607 0.001951 -0.008264 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.605021235231E-01 A.U. after 17 cycles NFock= 16 Conv=0.82D-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 -0.023777093 -0.002128358 0.013443592 2 6 0.011435104 -0.003637137 -0.001884649 3 6 0.002095609 0.003294226 0.001299936 4 6 -0.002720536 0.006113262 0.002113229 5 1 -0.000018980 -0.000545040 0.000761438 6 1 0.002956382 -0.005856556 -0.007553445 7 6 0.003259566 -0.004224958 -0.000055574 8 6 0.002671298 0.002776538 -0.001855869 9 1 0.001520603 -0.002497346 0.000458688 10 6 0.002640617 0.001731442 -0.001243970 11 6 0.001760147 -0.002061083 -0.001007318 12 1 -0.000083838 0.000340298 0.000693756 13 1 -0.000127608 -0.000666300 0.000330714 14 1 0.000670966 0.000388401 -0.000134990 15 8 -0.006426008 0.007500308 -0.008086262 16 8 -0.000321969 0.006297649 -0.014642884 17 16 0.002636240 -0.015486503 0.018759305 18 1 0.002163004 0.002139019 -0.002915931 19 1 -0.000333502 0.006522137 0.001520233 ------------------------------------------------------------------- Cartesian Forces: Max 0.023777093 RMS 0.006242215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020391953 RMS 0.004000896 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.20D-03 DEPred=-2.83D-03 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 3.6039D+00 8.8670D-01 Trust test= 1.84D+00 RLast= 2.96D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00640 0.01410 0.01596 0.01759 Eigenvalues --- 0.01977 0.02027 0.02056 0.02113 0.02115 Eigenvalues --- 0.02144 0.02581 0.04673 0.05703 0.06686 Eigenvalues --- 0.07145 0.07836 0.09274 0.10350 0.11878 Eigenvalues --- 0.12603 0.15996 0.15999 0.16011 0.16032 Eigenvalues --- 0.18638 0.21997 0.22160 0.22507 0.22865 Eigenvalues --- 0.24612 0.26867 0.27243 0.29592 0.30903 Eigenvalues --- 0.31509 0.31597 0.34791 0.34807 0.34830 Eigenvalues --- 0.34877 0.36011 0.39144 0.40601 0.43388 Eigenvalues --- 0.44330 0.45603 0.46112 0.54162 0.64279 Eigenvalues --- 1.00585 RFO step: Lambda=-1.36008188D-02 EMin= 3.00583527D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09196346 RMS(Int)= 0.03910056 Iteration 2 RMS(Cart)= 0.05196097 RMS(Int)= 0.00760722 Iteration 3 RMS(Cart)= 0.00481856 RMS(Int)= 0.00567040 Iteration 4 RMS(Cart)= 0.00002172 RMS(Int)= 0.00567038 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00567038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74845 0.02039 0.01591 0.04149 0.05341 2.80186 R2 2.11912 -0.00960 -0.02124 -0.02733 -0.04856 2.07056 R3 3.58961 0.00040 0.00367 -0.05749 -0.05362 3.53599 R4 2.10830 -0.00640 -0.00046 -0.00902 -0.00948 2.09883 R5 2.65484 0.00899 -0.00606 0.00733 0.00083 2.65567 R6 2.64684 0.00714 0.00551 0.01325 0.01840 2.66524 R7 2.80812 0.00545 0.02585 0.00414 0.03378 2.84189 R8 2.63581 0.00469 0.00505 0.00922 0.01443 2.65024 R9 2.09657 -0.00221 -0.00086 -0.00078 -0.00164 2.09493 R10 2.72016 0.00597 0.00615 -0.00458 0.00216 2.72232 R11 2.11044 -0.00345 -0.00338 -0.00380 -0.00718 2.10327 R12 2.05689 0.00055 0.00146 0.00083 0.00230 2.05918 R13 2.63311 0.00380 0.00122 -0.00220 -0.00114 2.63198 R14 2.63669 0.00249 0.00247 -0.00422 -0.00139 2.63530 R15 2.05725 0.00024 0.00050 0.00039 0.00089 2.05814 R16 2.64216 0.00304 0.01049 0.00222 0.01291 2.65507 R17 2.05838 -0.00038 -0.00188 -0.00158 -0.00346 2.05492 R18 2.05857 0.00021 -0.00078 -0.00063 -0.00140 2.05717 R19 3.06930 0.00750 0.00672 0.00515 0.01144 3.08074 R20 2.73045 0.00455 0.02042 0.02526 0.04568 2.77613 A1 1.97350 0.00251 0.01621 0.00050 0.01466 1.98816 A2 1.86130 -0.00199 -0.04147 0.03698 -0.00721 1.85409 A3 1.97530 -0.00079 -0.00363 -0.01581 -0.01679 1.95851 A4 1.86915 0.00011 0.04168 0.00121 0.04236 1.91152 A5 1.89361 -0.00175 -0.00491 -0.01677 -0.02180 1.87181 A6 1.88594 0.00200 -0.00614 -0.00434 -0.00910 1.87684 A7 2.07874 -0.00041 -0.03157 0.04408 0.00710 2.08584 A8 2.12139 0.00264 0.02313 -0.03516 -0.00883 2.11256 A9 2.08269 -0.00226 0.00831 -0.00944 0.00077 2.08346 A10 2.02362 0.00064 -0.01432 0.04236 0.03014 2.05376 A11 2.10321 0.00010 0.00035 -0.00225 -0.00337 2.09984 A12 2.15574 -0.00077 0.01519 -0.04068 -0.02644 2.12930 A13 2.02031 -0.00099 0.00641 -0.01200 -0.00930 2.01101 A14 1.91248 0.00247 0.01299 0.04783 0.05662 1.96910 A15 1.95300 -0.00153 -0.00653 -0.01856 -0.02043 1.93257 A16 1.80126 0.00108 -0.01749 0.00235 -0.01202 1.78923 A17 1.91530 -0.00014 -0.00713 -0.00483 -0.01274 1.90256 A18 1.84781 -0.00059 0.01228 -0.01186 0.00001 1.84781 A19 2.09495 -0.00018 0.00404 -0.00506 -0.00063 2.09432 A20 2.09449 0.00019 -0.00740 0.00810 -0.00010 2.09439 A21 2.09372 -0.00001 0.00332 -0.00304 0.00066 2.09439 A22 2.08967 0.00034 -0.00426 0.00686 0.00286 2.09253 A23 2.10068 -0.00051 0.00184 -0.00538 -0.00367 2.09701 A24 2.09270 0.00018 0.00244 -0.00143 0.00087 2.09357 A25 2.09469 0.00069 0.00217 -0.00206 0.00040 2.09509 A26 2.08916 0.00026 -0.00164 0.00303 0.00125 2.09041 A27 2.09914 -0.00095 -0.00055 -0.00093 -0.00164 2.09750 A28 2.09996 0.00094 0.00080 -0.00125 -0.00068 2.09929 A29 2.08525 0.00031 -0.00058 0.00354 0.00307 2.08832 A30 2.09793 -0.00125 -0.00025 -0.00230 -0.00245 2.09548 A31 2.21742 -0.00145 -0.04638 -0.00010 -0.05658 2.16084 A32 1.65898 0.00446 -0.00193 0.07681 0.07601 1.73498 A33 1.67711 0.01021 0.11539 0.06362 0.21287 1.88998 A34 2.47077 -0.01193 -0.15462 -0.26816 -0.43095 2.03982 D1 -1.06201 -0.00331 0.01933 -0.16495 -0.14561 -1.20762 D2 2.10901 -0.00195 0.02428 -0.14408 -0.11926 1.98974 D3 0.98772 -0.00304 0.05325 -0.13971 -0.08958 0.89813 D4 -2.12445 -0.00168 0.05820 -0.11884 -0.06324 -2.18769 D5 3.05905 -0.00232 0.01588 -0.13005 -0.11456 2.94449 D6 -0.05311 -0.00096 0.02083 -0.10917 -0.08821 -0.14132 D7 -0.92626 0.00076 -0.14140 0.12408 -0.01731 -0.94358 D8 1.57227 -0.00744 -0.27175 -0.11541 -0.37781 1.19446 D9 1.19126 0.00270 -0.12191 0.14536 0.01970 1.21096 D10 -2.59339 -0.00551 -0.25226 -0.09413 -0.34080 -2.93419 D11 -3.05509 0.00172 -0.10923 0.12419 0.01141 -3.04368 D12 -0.55655 -0.00648 -0.23958 -0.11530 -0.34909 -0.90565 D13 -0.05523 0.00074 0.03524 0.00902 0.04357 -0.01167 D14 3.12260 0.00143 0.00466 0.02679 0.03243 -3.12815 D15 3.05759 -0.00050 0.03065 -0.01185 0.01750 3.07509 D16 -0.04776 0.00019 0.00007 0.00592 0.00636 -0.04140 D17 0.03869 -0.00142 0.00181 -0.01908 -0.01775 0.02094 D18 -3.10987 -0.00137 -0.00474 -0.01919 -0.02444 -3.13431 D19 -3.07341 -0.00009 0.00738 0.00095 0.00846 -3.06495 D20 0.06122 -0.00004 0.00082 0.00085 0.00177 0.06298 D21 -2.89737 -0.00027 -0.05833 0.08152 0.02699 -2.87038 D22 -0.87013 0.00224 -0.06738 0.11098 0.04640 -0.82373 D23 1.17392 0.00215 -0.04795 0.11539 0.06981 1.24373 D24 0.20677 -0.00096 -0.02726 0.06411 0.03888 0.24565 D25 2.23401 0.00155 -0.03631 0.09358 0.05829 2.29231 D26 -2.00512 0.00146 -0.01687 0.09798 0.08170 -1.92342 D27 0.00173 -0.00019 -0.00068 -0.00859 -0.00992 -0.00818 D28 3.12530 0.00013 0.00023 -0.00531 -0.00573 3.11957 D29 -3.10077 0.00052 -0.03271 0.00873 -0.02279 -3.12356 D30 0.02280 0.00084 -0.03181 0.01200 -0.01860 0.00420 D31 0.77537 -0.00364 -0.06597 -0.11166 -0.16748 0.60789 D32 2.93712 -0.00289 -0.06179 -0.09955 -0.15559 2.78153 D33 -1.33370 -0.00282 -0.07226 -0.10859 -0.17473 -1.50842 D34 -0.02908 -0.00014 -0.00131 -0.00454 -0.00613 -0.03521 D35 3.12253 -0.00013 0.00295 -0.00385 -0.00093 3.12160 D36 3.10555 -0.00009 -0.00786 -0.00466 -0.01282 3.09273 D37 -0.02603 -0.00008 -0.00360 -0.00397 -0.00763 -0.03365 D38 0.03100 0.00014 -0.00008 0.00517 0.00551 0.03652 D39 -3.13220 0.00027 -0.00113 0.00717 0.00623 -3.12596 D40 -3.09264 -0.00017 -0.00097 0.00196 0.00138 -3.09127 D41 0.02734 -0.00003 -0.00203 0.00395 0.00210 0.02944 D42 -0.01744 0.00002 0.00115 0.00138 0.00261 -0.01483 D43 3.11406 0.00001 -0.00314 0.00071 -0.00258 3.11149 D44 -3.13730 -0.00014 0.00223 -0.00068 0.00185 -3.13545 D45 -0.00580 -0.00014 -0.00206 -0.00134 -0.00334 -0.00913 D46 0.09349 0.00485 0.14498 0.00376 0.13807 0.23156 D47 -1.76399 -0.01269 0.01469 -0.08131 -0.03143 -1.79542 Item Value Threshold Converged? Maximum Force 0.020392 0.000450 NO RMS Force 0.004001 0.000300 NO Maximum Displacement 0.858600 0.001800 NO RMS Displacement 0.132816 0.001200 NO Predicted change in Energy=-1.570379D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803047 -1.014684 0.788049 2 6 0 0.565131 -0.621192 0.373813 3 6 0 0.868383 0.738575 0.189416 4 6 0 -0.234569 1.736469 0.411490 5 1 0 1.303322 -2.652385 0.167483 6 1 0 -1.057132 -0.724989 1.813749 7 6 0 1.548995 -1.593105 0.097071 8 6 0 2.152503 1.128508 -0.217817 9 1 0 -0.043766 2.749864 0.004552 10 6 0 3.136655 0.163904 -0.431648 11 6 0 2.829945 -1.199024 -0.282019 12 1 0 2.378829 2.181471 -0.379767 13 1 0 4.135728 0.469469 -0.733238 14 1 0 3.590225 -1.953586 -0.476122 15 8 0 -1.464132 1.364617 -0.240585 16 8 0 -1.802270 -0.791942 -1.729187 17 16 0 -1.973030 -0.175229 -0.406818 18 1 0 -0.477630 1.820498 1.494370 19 1 0 -0.968400 -2.109784 0.704617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482680 0.000000 3 C 2.495187 1.405322 0.000000 4 C 2.834397 2.489881 1.503866 0.000000 5 H 2.739335 2.171001 3.418810 4.656897 0.000000 6 H 1.095693 2.171619 2.913432 2.949867 3.463639 7 C 2.518755 1.410387 2.430740 3.790254 1.089672 8 C 3.786860 2.435410 1.402444 2.542392 3.894190 9 H 3.919463 3.445450 2.216184 1.108590 5.570052 10 C 4.289287 2.806756 2.420956 3.814315 3.413437 11 C 3.791788 2.427630 2.797189 4.299921 2.155200 12 H 4.658705 3.422324 2.165032 2.766580 4.982204 13 H 5.376665 3.894132 3.405768 4.692035 4.310428 14 H 4.666959 3.413042 3.885756 5.388266 2.476383 15 O 2.675106 2.904966 2.453051 1.440591 4.895061 16 O 2.717450 3.171175 3.627107 3.665111 4.086968 17 S 1.871163 2.692681 3.043709 2.710436 4.147362 18 H 2.939905 2.881813 2.164535 1.113000 4.993906 19 H 1.110651 2.162650 3.428171 3.926588 2.396592 6 7 8 9 10 6 H 0.000000 7 C 3.239214 0.000000 8 C 4.226638 2.805451 0.000000 9 H 4.046567 4.626751 2.738948 0.000000 10 C 4.839400 2.426374 1.394539 4.122200 0.000000 11 C 4.441432 1.392782 2.424965 4.892244 1.405003 12 H 5.006481 3.894024 1.089120 2.517884 2.155822 13 H 5.905902 3.410984 2.152481 4.817957 1.087416 14 H 5.324555 2.150608 3.410729 5.963169 2.165980 15 O 2.958443 4.235690 3.624406 1.999110 4.758725 16 O 3.621064 3.899750 4.648934 4.317704 5.195212 17 S 2.464147 3.830005 4.330759 3.528095 5.120988 18 H 2.630081 4.208603 3.213726 1.808734 4.417794 19 H 1.776430 2.640710 4.591018 4.996120 4.828274 11 12 13 14 15 11 C 0.000000 12 H 3.411863 0.000000 13 H 2.166227 2.478424 0.000000 14 H 1.088607 4.309926 2.496974 0.000000 15 O 5.001307 3.931282 5.692314 6.050825 0.000000 16 O 4.870053 5.305064 6.151657 5.656730 2.642161 17 S 4.912464 4.949086 6.151351 5.840991 1.630256 18 H 4.818000 3.435411 5.298169 5.888463 2.047214 19 H 4.028692 5.549297 5.896787 4.711646 3.634641 16 17 18 19 16 O 0.000000 17 S 1.469065 0.000000 18 H 4.355551 3.135867 0.000000 19 H 2.890579 2.446849 4.038772 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804958 -0.942534 1.100279 2 6 0 0.505288 -0.508912 0.558462 3 6 0 0.703130 0.841452 0.223341 4 6 0 -0.449774 1.786452 0.421835 5 1 0 1.366500 -2.500937 0.500188 6 1 0 -1.015111 -0.567079 2.107956 7 6 0 1.534491 -1.441006 0.311210 8 6 0 1.930342 1.267042 -0.305501 9 1 0 -0.353843 2.763455 -0.093173 10 6 0 2.963176 0.348574 -0.491006 11 6 0 2.759982 -1.008652 -0.189871 12 1 0 2.073908 2.310263 -0.583459 13 1 0 3.918755 0.683405 -0.887529 14 1 0 3.556744 -1.730425 -0.360983 15 8 0 -1.688596 1.275271 -0.106667 16 8 0 -1.968943 -1.037304 -1.353431 17 16 0 -2.100336 -0.302028 -0.088418 18 1 0 -0.631409 1.964141 1.505443 19 1 0 -0.899917 -2.048589 1.134527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9322467 0.7898388 0.6561977 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9041736523 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998827 -0.040365 0.003256 -0.026559 Ang= -5.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.734686839960E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-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 -0.002026209 -0.002984098 -0.014188440 2 6 0.003276859 -0.006371203 -0.000170730 3 6 -0.005064483 0.004982579 -0.000423638 4 6 0.003100941 0.000346098 0.001740907 5 1 0.000169888 0.000832880 0.001074036 6 1 0.000055442 0.001467996 0.000762525 7 6 -0.002184151 0.002084118 0.001837942 8 6 -0.001355827 -0.000288683 0.000117953 9 1 0.002338100 -0.001950098 -0.000612300 10 6 -0.001041972 -0.002084599 0.000094094 11 6 0.000355515 0.002774363 -0.000845802 12 1 -0.000226922 0.000014654 0.000596744 13 1 0.000570477 -0.000577793 -0.000043630 14 1 0.000721743 0.000339305 -0.000176655 15 8 0.006303311 0.013136870 0.002196857 16 8 0.004386710 0.005845353 0.013351361 17 16 -0.010247886 -0.021191845 -0.005986893 18 1 0.000492929 0.000753895 -0.001462843 19 1 0.000375535 0.002870208 0.002138512 ------------------------------------------------------------------- Cartesian Forces: Max 0.021191845 RMS 0.005005560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015479750 RMS 0.002752905 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.30D-02 DEPred=-1.57D-02 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 9.16D-01 DXNew= 3.6039D+00 2.7476D+00 Trust test= 8.26D-01 RLast= 9.16D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00884 0.01384 0.01594 0.01837 Eigenvalues --- 0.01964 0.02027 0.02054 0.02113 0.02116 Eigenvalues --- 0.02144 0.02492 0.04652 0.05975 0.06893 Eigenvalues --- 0.07170 0.08182 0.09211 0.10239 0.12107 Eigenvalues --- 0.12998 0.15996 0.15999 0.16015 0.16033 Eigenvalues --- 0.19084 0.21996 0.22136 0.22594 0.22994 Eigenvalues --- 0.24597 0.26797 0.27573 0.29211 0.30865 Eigenvalues --- 0.31462 0.31639 0.34793 0.34808 0.34833 Eigenvalues --- 0.34880 0.36451 0.39377 0.40635 0.43454 Eigenvalues --- 0.44405 0.45603 0.46432 0.55851 0.62675 Eigenvalues --- 1.02461 RFO step: Lambda=-3.59198340D-03 EMin= 2.89440620D-03 Quartic linear search produced a step of 0.03456. Iteration 1 RMS(Cart)= 0.04993418 RMS(Int)= 0.00528581 Iteration 2 RMS(Cart)= 0.00511767 RMS(Int)= 0.00095319 Iteration 3 RMS(Cart)= 0.00005168 RMS(Int)= 0.00095199 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00095199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80186 -0.00043 0.00185 -0.00684 -0.00462 2.79724 R2 2.07056 0.00109 -0.00168 0.00867 0.00699 2.07755 R3 3.53599 -0.00595 -0.00185 -0.01554 -0.01707 3.51892 R4 2.09883 -0.00305 -0.00033 -0.00100 -0.00133 2.09750 R5 2.65567 0.00266 0.00003 -0.00620 -0.00629 2.64939 R6 2.66524 -0.00350 0.00064 -0.00559 -0.00497 2.66028 R7 2.84189 -0.00499 0.00117 -0.01377 -0.01305 2.82884 R8 2.65024 -0.00151 0.00050 -0.00279 -0.00233 2.64791 R9 2.09493 -0.00116 -0.00006 -0.00096 -0.00101 2.09392 R10 2.72232 -0.00024 0.00007 -0.00165 -0.00189 2.72043 R11 2.10327 -0.00147 -0.00025 0.00066 0.00041 2.10368 R12 2.05918 -0.00078 0.00008 -0.00129 -0.00121 2.05797 R13 2.63198 0.00072 -0.00004 0.00123 0.00122 2.63319 R14 2.63530 -0.00017 -0.00005 0.00031 0.00028 2.63557 R15 2.05814 -0.00012 0.00003 -0.00004 -0.00001 2.05813 R16 2.65507 -0.00310 0.00045 -0.00314 -0.00265 2.65242 R17 2.05492 0.00037 -0.00012 0.00095 0.00083 2.05575 R18 2.05717 0.00030 -0.00005 0.00059 0.00055 2.05772 R19 3.08074 0.01548 0.00040 0.03501 0.03544 3.11618 R20 2.77613 -0.01396 0.00158 0.00205 0.00363 2.77976 A1 1.98816 -0.00174 0.00051 -0.00794 -0.00722 1.98094 A2 1.85409 0.00262 -0.00025 0.01180 0.01121 1.86529 A3 1.95851 0.00023 -0.00058 -0.00264 -0.00336 1.95515 A4 1.91152 -0.00151 0.00146 -0.00130 0.00063 1.91215 A5 1.87181 0.00006 -0.00075 -0.00220 -0.00301 1.86880 A6 1.87684 0.00038 -0.00031 0.00292 0.00234 1.87918 A7 2.08584 -0.00106 0.00025 -0.01041 -0.01018 2.07566 A8 2.11256 0.00107 -0.00031 0.00882 0.00849 2.12105 A9 2.08346 0.00000 0.00003 0.00271 0.00254 2.08600 A10 2.05376 0.00420 0.00104 -0.00438 -0.00424 2.04952 A11 2.09984 -0.00094 -0.00012 0.00134 0.00137 2.10121 A12 2.12930 -0.00325 -0.00091 0.00368 0.00315 2.13245 A13 2.01101 -0.00280 -0.00032 -0.01271 -0.01258 1.99843 A14 1.96910 -0.00123 0.00196 0.00173 0.00389 1.97299 A15 1.93257 0.00120 -0.00071 0.00687 0.00553 1.93810 A16 1.78923 0.00258 -0.00042 -0.00654 -0.00700 1.78223 A17 1.90256 0.00053 -0.00044 0.00264 0.00224 1.90481 A18 1.84781 -0.00001 0.00000 0.00885 0.00863 1.85645 A19 2.09432 -0.00045 -0.00002 0.00005 0.00006 2.09438 A20 2.09439 0.00023 0.00000 -0.00147 -0.00153 2.09286 A21 2.09439 0.00022 0.00002 0.00138 0.00143 2.09582 A22 2.09253 0.00042 0.00010 -0.00143 -0.00145 2.09108 A23 2.09701 -0.00059 -0.00013 -0.00042 -0.00051 2.09650 A24 2.09357 0.00018 0.00003 0.00196 0.00203 2.09560 A25 2.09509 0.00007 0.00001 -0.00022 -0.00025 2.09483 A26 2.09041 0.00071 0.00004 0.00240 0.00243 2.09284 A27 2.09750 -0.00076 -0.00006 -0.00194 -0.00201 2.09549 A28 2.09929 0.00028 -0.00002 0.00047 0.00043 2.09972 A29 2.08832 0.00064 0.00011 0.00204 0.00214 2.09046 A30 2.09548 -0.00092 -0.00008 -0.00241 -0.00250 2.09298 A31 2.16084 -0.00115 -0.00196 -0.00317 -0.00484 2.15600 A32 1.73498 -0.00018 0.00263 -0.02497 -0.02372 1.71127 A33 1.88998 -0.00694 0.00736 -0.04824 -0.04674 1.84324 A34 2.03982 -0.00164 -0.01490 -0.12072 -0.13965 1.90018 D1 -1.20762 0.00030 -0.00503 0.00911 0.00423 -1.20339 D2 1.98974 0.00012 -0.00412 -0.01436 -0.01824 1.97151 D3 0.89813 -0.00083 -0.00310 0.01084 0.00835 0.90648 D4 -2.18769 -0.00100 -0.00219 -0.01264 -0.01412 -2.20181 D5 2.94449 0.00136 -0.00396 0.02014 0.01622 2.96071 D6 -0.14132 0.00118 -0.00305 -0.00334 -0.00625 -0.14758 D7 -0.94358 0.00350 -0.00060 -0.02860 -0.03056 -0.97414 D8 1.19446 -0.00126 -0.01306 -0.19696 -0.20942 0.98504 D9 1.21096 0.00213 0.00068 -0.03168 -0.03199 1.17897 D10 -2.93419 -0.00263 -0.01178 -0.20004 -0.21085 3.13815 D11 -3.04368 0.00162 0.00039 -0.03336 -0.03394 -3.07762 D12 -0.90565 -0.00314 -0.01207 -0.20172 -0.21280 -1.11844 D13 -0.01167 0.00122 0.00151 0.02576 0.02783 0.01617 D14 -3.12815 0.00086 0.00112 -0.00266 -0.00118 -3.12934 D15 3.07509 0.00143 0.00060 0.04904 0.05005 3.12514 D16 -0.04140 0.00107 0.00022 0.02063 0.02103 -0.02037 D17 0.02094 -0.00076 -0.00061 -0.00062 -0.00124 0.01970 D18 -3.13431 -0.00092 -0.00084 -0.00316 -0.00410 -3.13841 D19 -3.06495 -0.00090 0.00029 -0.02365 -0.02344 -3.08839 D20 0.06298 -0.00106 0.00006 -0.02619 -0.02630 0.03668 D21 -2.87038 0.00021 0.00093 -0.00590 -0.00525 -2.87564 D22 -0.82373 0.00069 0.00160 -0.02233 -0.02049 -0.84422 D23 1.24373 0.00069 0.00241 -0.00526 -0.00303 1.24070 D24 0.24565 0.00061 0.00134 0.02299 0.02429 0.26994 D25 2.29231 0.00109 0.00201 0.00655 0.00905 2.30136 D26 -1.92342 0.00109 0.00282 0.02363 0.02651 -1.89691 D27 -0.00818 -0.00039 -0.00034 -0.00244 -0.00281 -0.01099 D28 3.11957 0.00013 -0.00020 0.00627 0.00612 3.12569 D29 -3.12356 -0.00088 -0.00079 -0.03199 -0.03313 3.12650 D30 0.00420 -0.00036 -0.00064 -0.02329 -0.02420 -0.02000 D31 0.60789 0.00061 -0.00579 -0.00803 -0.01504 0.59285 D32 2.78153 -0.00178 -0.00538 -0.02692 -0.03283 2.74871 D33 -1.50842 -0.00014 -0.00604 -0.02341 -0.03007 -1.53849 D34 -0.03521 0.00036 -0.00021 0.01356 0.01339 -0.02181 D35 3.12160 0.00023 -0.00003 0.00578 0.00579 3.12738 D36 3.09273 0.00020 -0.00044 0.01101 0.01052 3.10325 D37 -0.03365 0.00007 -0.00026 0.00322 0.00292 -0.03074 D38 0.03652 -0.00032 0.00019 -0.01054 -0.01041 0.02610 D39 -3.12596 0.00018 0.00022 0.00283 0.00307 -3.12289 D40 -3.09127 -0.00082 0.00005 -0.01921 -0.01931 -3.11058 D41 0.02944 -0.00032 0.00007 -0.00584 -0.00583 0.02361 D42 -0.01483 0.00030 0.00009 0.00497 0.00510 -0.00973 D43 3.11149 0.00045 -0.00009 0.01282 0.01276 3.12425 D44 -3.13545 -0.00022 0.00006 -0.00851 -0.00846 3.13928 D45 -0.00913 -0.00007 -0.00012 -0.00065 -0.00080 -0.00993 D46 0.23156 -0.00332 0.00477 0.02545 0.03200 0.26356 D47 -1.79542 0.00585 -0.00109 0.15185 0.14602 -1.64941 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.002753 0.000300 NO Maximum Displacement 0.397930 0.001800 NO RMS Displacement 0.052409 0.001200 NO Predicted change in Energy=-2.258145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813324 -1.010934 0.784582 2 6 0 0.552792 -0.629892 0.360747 3 6 0 0.849011 0.726651 0.166747 4 6 0 -0.245100 1.715159 0.424930 5 1 0 1.307191 -2.657081 0.211677 6 1 0 -1.055640 -0.702693 1.811684 7 6 0 1.543306 -1.598680 0.111523 8 6 0 2.127987 1.120594 -0.248498 9 1 0 -0.057485 2.726396 0.012641 10 6 0 3.116026 0.158690 -0.457460 11 6 0 2.819701 -1.202052 -0.282352 12 1 0 2.349034 2.174410 -0.412161 13 1 0 4.114444 0.464076 -0.762965 14 1 0 3.587921 -1.952638 -0.461666 15 8 0 -1.488361 1.357343 -0.206485 16 8 0 -1.591694 -0.664133 -1.741150 17 16 0 -1.994277 -0.199568 -0.404773 18 1 0 -0.459205 1.799068 1.514136 19 1 0 -0.976585 -2.107258 0.726251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480237 0.000000 3 C 2.482796 1.401995 0.000000 4 C 2.807812 2.477905 1.496958 0.000000 5 H 2.744924 2.168141 3.414907 4.644520 0.000000 6 H 1.099394 2.167389 2.894225 2.902769 3.458703 7 C 2.520349 1.407757 2.427398 3.778643 1.089033 8 C 3.776503 2.432410 1.401213 2.537430 3.893109 9 H 3.890350 3.429036 2.201015 1.108054 5.557319 10 C 4.283746 2.803835 2.419002 3.807673 3.412946 11 C 3.791272 2.424834 2.793779 4.289915 2.156122 12 H 4.645333 3.418769 2.163610 2.764265 4.981759 13 H 5.371541 3.891640 3.405343 4.688489 4.309550 14 H 4.670214 3.411456 3.882669 5.378739 2.480194 15 O 2.654547 2.904679 2.449568 1.439588 4.909742 16 O 2.665606 3.002993 3.395791 3.488015 4.023545 17 S 1.862130 2.694208 3.044471 2.722904 4.161619 18 H 2.924680 2.873028 2.162629 1.113217 4.967275 19 H 1.109948 2.157591 3.417146 3.903426 2.404730 6 7 8 9 10 6 H 0.000000 7 C 3.232315 0.000000 8 C 4.207637 2.804625 0.000000 9 H 3.998940 4.612873 2.724533 0.000000 10 C 4.826365 2.426014 1.394685 4.109171 0.000000 11 C 4.433128 1.393427 2.423696 4.878312 1.403599 12 H 4.981467 3.893540 1.089117 2.505290 2.157187 13 H 5.892363 3.410344 2.154462 4.808810 1.087857 14 H 5.319131 2.152739 3.409048 5.950405 2.163425 15 O 2.916162 4.246199 3.624332 1.992418 4.764466 16 O 3.593254 3.759522 4.387401 4.114033 4.948487 17 S 2.459035 3.839084 4.331317 3.533647 5.123116 18 H 2.589030 4.185936 3.203243 1.809919 4.400035 19 H 1.776856 2.643178 4.583397 4.971740 4.825470 11 12 13 14 15 11 C 0.000000 12 H 3.411579 0.000000 13 H 2.164100 2.482938 0.000000 14 H 1.088896 4.309271 2.491688 0.000000 15 O 5.011552 3.928804 5.700791 6.065454 0.000000 16 O 4.677377 5.035164 5.898281 5.488692 2.540126 17 S 4.918775 4.949765 6.155096 5.851276 1.649012 18 H 4.794300 3.426034 5.280688 5.861597 2.053002 19 H 4.030939 5.539712 5.894752 4.719086 3.624275 16 17 18 19 16 O 0.000000 17 S 1.470985 0.000000 18 H 4.236364 3.167523 0.000000 19 H 2.923874 2.440121 4.018436 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814667 -0.978328 1.071362 2 6 0 0.491806 -0.522870 0.545256 3 6 0 0.660367 0.832631 0.229354 4 6 0 -0.501416 1.745955 0.468070 5 1 0 1.410297 -2.486620 0.515308 6 1 0 -1.033587 -0.606890 2.082686 7 6 0 1.549220 -1.424373 0.319538 8 6 0 1.879418 1.294460 -0.284480 9 1 0 -0.421522 2.731485 -0.032060 10 6 0 2.935690 0.402931 -0.470528 11 6 0 2.766488 -0.958316 -0.173096 12 1 0 2.000724 2.345648 -0.542289 13 1 0 3.888400 0.762873 -0.852913 14 1 0 3.587191 -1.655563 -0.334306 15 8 0 -1.737776 1.236114 -0.064743 16 8 0 -1.739180 -0.907337 -1.427776 17 16 0 -2.116374 -0.368147 -0.112178 18 1 0 -0.669962 1.902063 1.557324 19 1 0 -0.885350 -2.085404 1.108397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9574002 0.8021340 0.6719099 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 345.4626628806 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.015121 0.007666 -0.009933 Ang= -2.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.745922497356E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-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 -0.008029073 -0.005827134 -0.007169946 2 6 0.004228738 -0.007209459 0.000966001 3 6 -0.001147069 0.004745364 0.000760733 4 6 -0.001007199 0.002955643 0.000144875 5 1 0.000267833 0.000571356 0.000718148 6 1 0.000661765 0.000564221 0.000277403 7 6 -0.001582256 0.000519761 0.000406673 8 6 -0.000281840 0.000407839 -0.000041165 9 1 0.001571529 -0.000437252 -0.000575990 10 6 -0.000190034 -0.001378649 0.000401701 11 6 0.000637263 0.001684561 -0.000429215 12 1 -0.000133388 -0.000090867 0.000155488 13 1 0.000160389 -0.000366000 -0.000337616 14 1 0.000324894 0.000198990 -0.000214376 15 8 -0.000150380 0.013833715 0.005740864 16 8 -0.005849124 -0.000029915 0.008142300 17 16 0.010075025 -0.012772075 -0.009150826 18 1 0.000160286 0.000417264 -0.001811769 19 1 0.000282641 0.002212638 0.002016717 ------------------------------------------------------------------- Cartesian Forces: Max 0.013833715 RMS 0.004092205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013304430 RMS 0.002209322 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.12D-03 DEPred=-2.26D-03 R= 4.98D-01 Trust test= 4.98D-01 RLast= 4.44D-01 DXMaxT set to 2.75D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00440 0.01071 0.01429 0.01562 0.01815 Eigenvalues --- 0.01913 0.02025 0.02050 0.02113 0.02116 Eigenvalues --- 0.02145 0.03663 0.04339 0.06296 0.06865 Eigenvalues --- 0.07145 0.09209 0.09306 0.10562 0.11994 Eigenvalues --- 0.12810 0.15820 0.15999 0.16000 0.16025 Eigenvalues --- 0.18134 0.21963 0.22027 0.22431 0.22733 Eigenvalues --- 0.24525 0.25669 0.27198 0.28427 0.30651 Eigenvalues --- 0.31217 0.31592 0.34736 0.34806 0.34811 Eigenvalues --- 0.34882 0.35717 0.39387 0.40623 0.43182 Eigenvalues --- 0.43967 0.44878 0.45661 0.49401 0.63035 Eigenvalues --- 0.95983 RFO step: Lambda=-2.81168661D-03 EMin= 4.40092284D-03 Quartic linear search produced a step of -0.28650. Iteration 1 RMS(Cart)= 0.04539665 RMS(Int)= 0.00141443 Iteration 2 RMS(Cart)= 0.00151064 RMS(Int)= 0.00023554 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00023554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79724 0.00271 0.00132 0.00611 0.00738 2.80462 R2 2.07755 0.00027 -0.00200 0.00220 0.00019 2.07775 R3 3.51892 -0.00417 0.00489 -0.04055 -0.03561 3.48331 R4 2.09750 -0.00233 0.00038 -0.01692 -0.01654 2.08095 R5 2.64939 0.00738 0.00180 0.01530 0.01695 2.66634 R6 2.66028 -0.00169 0.00142 -0.00829 -0.00694 2.65333 R7 2.82884 0.00155 0.00374 -0.00631 -0.00257 2.82628 R8 2.64791 -0.00017 0.00067 -0.00035 0.00030 2.64821 R9 2.09392 0.00008 0.00029 -0.00360 -0.00331 2.09061 R10 2.72043 -0.00076 0.00054 -0.00068 -0.00014 2.72028 R11 2.10368 -0.00177 -0.00012 -0.00979 -0.00991 2.09377 R12 2.05797 -0.00055 0.00035 -0.00293 -0.00258 2.05539 R13 2.63319 0.00090 -0.00035 0.00354 0.00321 2.63641 R14 2.63557 0.00048 -0.00008 0.00120 0.00120 2.63678 R15 2.05813 -0.00014 0.00000 -0.00027 -0.00027 2.05786 R16 2.65242 -0.00138 0.00076 -0.00761 -0.00675 2.64566 R17 2.05575 0.00014 -0.00024 0.00131 0.00107 2.05682 R18 2.05772 0.00013 -0.00016 0.00129 0.00114 2.05885 R19 3.11618 0.01330 -0.01015 0.04198 0.03186 3.14804 R20 2.77976 -0.00899 -0.00104 -0.01899 -0.02003 2.75973 A1 1.98094 -0.00168 0.00207 -0.03747 -0.03544 1.94550 A2 1.86529 -0.00065 -0.00321 0.02704 0.02322 1.88851 A3 1.95515 0.00163 0.00096 0.01955 0.01967 1.97483 A4 1.91215 0.00002 -0.00018 -0.02314 -0.02323 1.88891 A5 1.86880 -0.00051 0.00086 -0.01303 -0.01183 1.85696 A6 1.87918 0.00136 -0.00067 0.02959 0.02811 1.90729 A7 2.07566 -0.00149 0.00292 -0.00816 -0.00555 2.07011 A8 2.12105 0.00154 -0.00243 0.00634 0.00431 2.12537 A9 2.08600 -0.00005 -0.00073 0.00248 0.00160 2.08760 A10 2.04952 0.00387 0.00122 0.03448 0.03547 2.08498 A11 2.10121 -0.00165 -0.00039 -0.00801 -0.00848 2.09273 A12 2.13245 -0.00222 -0.00090 -0.02652 -0.02703 2.10542 A13 1.99843 -0.00066 0.00361 -0.03751 -0.03383 1.96460 A14 1.97299 -0.00067 -0.00111 0.00069 -0.00103 1.97195 A15 1.93810 -0.00011 -0.00158 0.01198 0.01054 1.94863 A16 1.78223 0.00150 0.00201 0.01332 0.01541 1.79764 A17 1.90481 0.00027 -0.00064 0.00460 0.00384 1.90864 A18 1.85645 -0.00018 -0.00247 0.00985 0.00752 1.86397 A19 2.09438 -0.00004 -0.00002 -0.00310 -0.00300 2.09138 A20 2.09286 -0.00006 0.00044 0.00129 0.00147 2.09433 A21 2.09582 0.00010 -0.00041 0.00189 0.00160 2.09742 A22 2.09108 0.00035 0.00041 0.00459 0.00487 2.09595 A23 2.09650 -0.00033 0.00015 -0.00568 -0.00549 2.09100 A24 2.09560 -0.00003 -0.00058 0.00115 0.00062 2.09621 A25 2.09483 0.00071 0.00007 0.00025 0.00028 2.09512 A26 2.09284 0.00006 -0.00070 0.00693 0.00622 2.09906 A27 2.09549 -0.00077 0.00058 -0.00706 -0.00650 2.08899 A28 2.09972 0.00071 -0.00012 0.00098 0.00078 2.10049 A29 2.09046 0.00006 -0.00061 0.00684 0.00626 2.09672 A30 2.09298 -0.00077 0.00072 -0.00775 -0.00701 2.08597 A31 2.15600 -0.00315 0.00139 0.00183 0.00271 2.15871 A32 1.71127 0.00368 0.00679 0.01346 0.02030 1.73156 A33 1.84324 0.00095 0.01339 0.00114 0.01513 1.85837 A34 1.90018 0.00263 0.04001 0.02004 0.06028 1.96046 D1 -1.20339 0.00023 -0.00121 -0.01916 -0.02037 -1.22376 D2 1.97151 0.00029 0.00522 -0.04257 -0.03740 1.93411 D3 0.90648 -0.00123 -0.00239 -0.05249 -0.05521 0.85127 D4 -2.20181 -0.00117 0.00405 -0.07590 -0.07224 -2.27404 D5 2.96071 0.00091 -0.00465 0.01092 0.00659 2.96730 D6 -0.14758 0.00098 0.00179 -0.01249 -0.01044 -0.15802 D7 -0.97414 0.00004 0.00876 0.02247 0.03195 -0.94219 D8 0.98504 0.00444 0.06000 0.04910 0.10953 1.09457 D9 1.17897 -0.00240 0.00917 -0.02006 -0.01061 1.16836 D10 3.13815 0.00199 0.06041 0.00657 0.06697 -3.07807 D11 -3.07762 -0.00225 0.00972 -0.03142 -0.02188 -3.09950 D12 -1.11844 0.00214 0.06097 -0.00479 0.05570 -1.06274 D13 0.01617 0.00052 -0.00797 0.03621 0.02820 0.04437 D14 -3.12934 0.00050 0.00034 0.02118 0.02140 -3.10793 D15 3.12514 0.00049 -0.01434 0.05923 0.04491 -3.11314 D16 -0.02037 0.00046 -0.00603 0.04420 0.03811 0.01775 D17 0.01970 -0.00057 0.00035 -0.03358 -0.03317 -0.01347 D18 -3.13841 -0.00057 0.00117 -0.02807 -0.02684 3.11794 D19 -3.08839 -0.00048 0.00672 -0.05694 -0.05024 -3.13863 D20 0.03668 -0.00047 0.00753 -0.05142 -0.04390 -0.00722 D21 -2.87564 -0.00020 0.00150 0.03824 0.03979 -2.83584 D22 -0.84422 0.00081 0.00587 0.02980 0.03566 -0.80856 D23 1.24070 0.00004 0.00087 0.05137 0.05218 1.29288 D24 0.26994 -0.00018 -0.00696 0.05351 0.04660 0.31654 D25 2.30136 0.00083 -0.00259 0.04507 0.04246 2.34382 D26 -1.89691 0.00006 -0.00760 0.06664 0.05898 -1.83793 D27 -0.01099 -0.00014 0.00080 -0.00905 -0.00824 -0.01923 D28 3.12569 -0.00010 -0.00175 0.00575 0.00397 3.12967 D29 3.12650 -0.00015 0.00949 -0.02468 -0.01498 3.11153 D30 -0.02000 -0.00011 0.00693 -0.00987 -0.00276 -0.02276 D31 0.59285 -0.00212 0.00431 -0.06019 -0.05577 0.53708 D32 2.74871 -0.00231 0.00940 -0.09664 -0.08735 2.66136 D33 -1.53849 -0.00145 0.00861 -0.08233 -0.07357 -1.61205 D34 -0.02181 0.00014 -0.00384 0.02377 0.01993 -0.00189 D35 3.12738 0.00019 -0.00166 0.01242 0.01076 3.13814 D36 3.10325 0.00015 -0.00301 0.02924 0.02624 3.12949 D37 -0.03074 0.00019 -0.00084 0.01789 0.01707 -0.01367 D38 0.02610 -0.00017 0.00298 -0.01904 -0.01598 0.01012 D39 -3.12289 -0.00014 -0.00088 -0.00060 -0.00140 -3.12429 D40 -3.11058 -0.00021 0.00553 -0.03382 -0.02822 -3.13880 D41 0.02361 -0.00018 0.00167 -0.01538 -0.01363 0.00998 D42 -0.00973 0.00016 -0.00146 0.01166 0.01021 0.00049 D43 3.12425 0.00011 -0.00366 0.02308 0.01938 -3.13955 D44 3.13928 0.00013 0.00242 -0.00687 -0.00434 3.13494 D45 -0.00993 0.00009 0.00023 0.00455 0.00483 -0.00510 D46 0.26356 0.00097 -0.00917 0.02262 0.01365 0.27721 D47 -1.64941 -0.00229 -0.04183 0.01036 -0.03096 -1.68037 Item Value Threshold Converged? Maximum Force 0.013304 0.000450 NO RMS Force 0.002209 0.000300 NO Maximum Displacement 0.271587 0.001800 NO RMS Displacement 0.045082 0.001200 NO Predicted change in Energy=-1.791805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823655 -1.045992 0.732730 2 6 0 0.552562 -0.651859 0.341122 3 6 0 0.838045 0.718400 0.163037 4 6 0 -0.228996 1.732491 0.427353 5 1 0 1.344838 -2.661711 0.260698 6 1 0 -1.048488 -0.748537 1.767073 7 6 0 1.561774 -1.604300 0.127122 8 6 0 2.117430 1.118123 -0.245908 9 1 0 -0.003676 2.714645 -0.029276 10 6 0 3.114758 0.164879 -0.454682 11 6 0 2.835497 -1.194198 -0.267622 12 1 0 2.332803 2.175316 -0.393632 13 1 0 4.113898 0.473356 -0.756722 14 1 0 3.621142 -1.931096 -0.431176 15 8 0 -1.494649 1.383655 -0.163097 16 8 0 -1.735412 -0.672831 -1.734428 17 16 0 -2.009414 -0.185004 -0.385477 18 1 0 -0.407591 1.864469 1.512845 19 1 0 -0.995123 -2.132348 0.677449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484140 0.000000 3 C 2.489755 1.410966 0.000000 4 C 2.857769 2.510657 1.495601 0.000000 5 H 2.745127 2.161868 3.419288 4.670518 0.000000 6 H 1.099497 2.146169 2.878167 2.936310 3.414295 7 C 2.523636 1.404083 2.433107 3.798838 1.087668 8 C 3.780358 2.434390 1.401371 2.517229 3.891105 9 H 3.923699 3.432193 2.174965 1.106303 5.550476 10 C 4.288036 2.804498 2.423093 3.796851 3.410864 11 C 3.796322 2.424147 2.798805 4.294137 2.157494 12 H 4.648521 3.420825 2.160275 2.726339 4.980066 13 H 5.376459 3.892876 3.411336 4.674204 4.304821 14 H 4.679135 3.413073 3.888257 5.383540 2.488784 15 O 2.675056 2.930637 2.447527 1.439512 4.960572 16 O 2.656581 3.089203 3.486915 3.567655 4.174220 17 S 1.843288 2.703632 3.037274 2.739958 4.219316 18 H 3.041788 2.937131 2.164963 1.107974 5.012503 19 H 1.101193 2.168016 3.428103 3.947972 2.435021 6 7 8 9 10 6 H 0.000000 7 C 3.199255 0.000000 8 C 4.190411 2.803479 0.000000 9 H 4.038828 4.596562 2.663626 0.000000 10 C 4.806572 2.424923 1.395322 4.050543 0.000000 11 C 4.407259 1.395126 2.421347 4.837020 1.400024 12 H 4.964947 3.892451 1.088975 2.425441 2.158017 13 H 5.874759 3.407517 2.159291 4.744151 1.088424 14 H 5.294921 2.158585 3.404880 5.906245 2.156407 15 O 2.910473 4.284137 3.622773 2.003109 4.776721 16 O 3.569048 3.899287 4.501955 4.169106 5.085632 17 S 2.423720 3.876925 4.329950 3.543703 5.136569 18 H 2.702440 4.222675 3.166382 1.806678 4.377980 19 H 1.762118 2.668224 4.594142 4.997576 4.842530 11 12 13 14 15 11 C 0.000000 12 H 3.409136 0.000000 13 H 2.157374 2.490141 0.000000 14 H 1.089498 4.303934 2.475919 0.000000 15 O 5.040478 3.915261 5.712866 6.101701 0.000000 16 O 4.828721 5.143933 6.040205 5.654588 2.599266 17 S 4.950305 4.942270 6.169782 5.895259 1.665872 18 H 4.800325 3.352766 5.246903 5.866534 2.054668 19 H 4.055482 5.547818 5.911737 4.751784 3.649427 16 17 18 19 16 O 0.000000 17 S 1.460384 0.000000 18 H 4.329640 3.220218 0.000000 19 H 2.914682 2.439415 4.125242 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810320 -1.015029 1.021925 2 6 0 0.506149 -0.548727 0.519786 3 6 0 0.667651 0.819952 0.217359 4 6 0 -0.464208 1.766139 0.463216 5 1 0 1.456523 -2.490229 0.551889 6 1 0 -1.004361 -0.650641 2.040975 7 6 0 1.578002 -1.433980 0.322541 8 6 0 1.886381 1.282796 -0.296755 9 1 0 -0.345123 2.721281 -0.082153 10 6 0 2.946748 0.396254 -0.488035 11 6 0 2.790985 -0.960080 -0.177929 12 1 0 2.005580 2.337525 -0.540073 13 1 0 3.899733 0.755497 -0.872001 14 1 0 3.625177 -1.644450 -0.328815 15 8 0 -1.725942 1.271396 -0.022020 16 8 0 -1.878053 -0.921719 -1.408848 17 16 0 -2.120247 -0.345756 -0.088875 18 1 0 -0.595870 1.974021 1.543520 19 1 0 -0.894072 -2.112266 1.062943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9516620 0.7906987 0.6586211 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 344.4386701370 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000923 -0.005617 0.003385 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.761987280073E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-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 -0.000324558 0.001159814 -0.001319895 2 6 0.001530535 0.001056024 0.000259996 3 6 0.001840263 -0.003239019 0.000696783 4 6 -0.001789883 -0.001235434 -0.003806210 5 1 0.000203012 -0.000360273 -0.000096615 6 1 -0.000466524 0.000255656 0.003052549 7 6 -0.001517012 0.000435028 -0.000628167 8 6 -0.000601097 0.000028388 0.000908930 9 1 -0.000591211 0.001792205 -0.000543146 10 6 0.000735484 -0.000353653 0.000590012 11 6 0.000817362 0.000087181 0.000305103 12 1 0.000372367 0.000036078 -0.000458563 13 1 -0.000282421 0.000446233 -0.000564765 14 1 -0.000458045 -0.000435147 -0.000057687 15 8 0.000950339 0.005857189 0.004484993 16 8 -0.000554938 0.000912597 0.002180247 17 16 0.000609111 -0.004794311 -0.004408801 18 1 -0.000850417 -0.000312704 -0.000157258 19 1 0.000377633 -0.001335852 -0.000437504 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857189 RMS 0.001717407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003980186 RMS 0.000874000 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 Update second derivatives using D2CorX and points 11 12 13 DE= -1.61D-03 DEPred=-1.79D-03 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 4.6209D+00 9.0847D-01 Trust test= 8.97D-01 RLast= 3.03D-01 DXMaxT set to 2.75D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00453 0.00900 0.01408 0.01602 0.01742 Eigenvalues --- 0.01984 0.02027 0.02067 0.02114 0.02116 Eigenvalues --- 0.02152 0.03859 0.04886 0.06093 0.06989 Eigenvalues --- 0.07224 0.09280 0.09471 0.10722 0.12202 Eigenvalues --- 0.13044 0.15993 0.16000 0.16021 0.16132 Eigenvalues --- 0.18641 0.21372 0.22006 0.22499 0.22728 Eigenvalues --- 0.24650 0.25543 0.27182 0.29066 0.30614 Eigenvalues --- 0.31463 0.31808 0.34749 0.34805 0.34814 Eigenvalues --- 0.34883 0.36512 0.39532 0.40384 0.41159 Eigenvalues --- 0.43733 0.45098 0.45674 0.48253 0.62847 Eigenvalues --- 0.94495 RFO step: Lambda=-5.17359958D-04 EMin= 4.52889892D-03 Quartic linear search produced a step of -0.01383. Iteration 1 RMS(Cart)= 0.01583939 RMS(Int)= 0.00026498 Iteration 2 RMS(Cart)= 0.00025471 RMS(Int)= 0.00009485 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80462 0.00029 -0.00010 -0.00031 -0.00041 2.80421 R2 2.07775 0.00304 0.00000 0.01279 0.01278 2.09053 R3 3.48331 0.00032 0.00049 -0.01078 -0.01017 3.47314 R4 2.08095 0.00128 0.00023 0.00224 0.00247 2.08342 R5 2.66634 -0.00118 -0.00023 -0.00093 -0.00122 2.66512 R6 2.65333 -0.00063 0.00010 -0.00315 -0.00307 2.65026 R7 2.82628 0.00293 0.00004 0.00804 0.00805 2.83433 R8 2.64821 0.00008 0.00000 0.00017 0.00016 2.64837 R9 2.09061 0.00169 0.00005 0.00511 0.00515 2.09576 R10 2.72028 -0.00237 0.00000 -0.00679 -0.00687 2.71342 R11 2.09377 -0.00005 0.00014 -0.00114 -0.00101 2.09276 R12 2.05539 0.00030 0.00004 0.00028 0.00032 2.05571 R13 2.63641 0.00019 -0.00004 0.00098 0.00095 2.63735 R14 2.63678 0.00046 -0.00002 0.00136 0.00136 2.63813 R15 2.05786 0.00017 0.00000 0.00050 0.00050 2.05837 R16 2.64566 0.00024 0.00009 -0.00101 -0.00089 2.64477 R17 2.05682 0.00002 -0.00001 0.00046 0.00045 2.05727 R18 2.05885 -0.00003 -0.00002 0.00023 0.00021 2.05906 R19 3.14804 0.00398 -0.00044 0.01747 0.01703 3.16507 R20 2.75973 -0.00242 0.00028 -0.00398 -0.00370 2.75602 A1 1.94550 0.00019 0.00049 -0.00290 -0.00238 1.94312 A2 1.88851 0.00014 -0.00032 0.00510 0.00463 1.89314 A3 1.97483 -0.00076 -0.00027 -0.00609 -0.00633 1.96850 A4 1.88891 0.00019 0.00032 0.00396 0.00431 1.89322 A5 1.85696 0.00001 0.00016 -0.00251 -0.00239 1.85457 A6 1.90729 0.00027 -0.00039 0.00283 0.00253 1.90982 A7 2.07011 0.00040 0.00008 0.00131 0.00124 2.07135 A8 2.12537 -0.00088 -0.00006 -0.00372 -0.00370 2.12166 A9 2.08760 0.00048 -0.00002 0.00225 0.00223 2.08983 A10 2.08498 -0.00036 -0.00049 0.00863 0.00799 2.09298 A11 2.09273 -0.00019 0.00012 -0.00338 -0.00322 2.08951 A12 2.10542 0.00055 0.00037 -0.00528 -0.00480 2.10062 A13 1.96460 0.00126 0.00047 0.00500 0.00542 1.97002 A14 1.97195 0.00174 0.00001 0.01434 0.01407 1.98602 A15 1.94863 -0.00067 -0.00015 -0.00422 -0.00420 1.94443 A16 1.79764 -0.00115 -0.00021 -0.00149 -0.00157 1.79607 A17 1.90864 -0.00004 -0.00005 -0.00008 -0.00017 1.90848 A18 1.86397 -0.00130 -0.00010 -0.01439 -0.01452 1.84945 A19 2.09138 0.00022 0.00004 0.00099 0.00104 2.09242 A20 2.09433 0.00017 -0.00002 0.00115 0.00111 2.09544 A21 2.09742 -0.00039 -0.00002 -0.00211 -0.00213 2.09529 A22 2.09595 0.00014 -0.00007 0.00236 0.00227 2.09821 A23 2.09100 0.00041 0.00008 0.00115 0.00121 2.09221 A24 2.09621 -0.00054 -0.00001 -0.00344 -0.00346 2.09275 A25 2.09512 -0.00024 0.00000 -0.00073 -0.00075 2.09437 A26 2.09906 -0.00040 -0.00009 -0.00155 -0.00169 2.09737 A27 2.08899 0.00064 0.00009 0.00238 0.00242 2.09141 A28 2.10049 -0.00035 -0.00001 -0.00157 -0.00158 2.09892 A29 2.09672 -0.00044 -0.00009 -0.00172 -0.00184 2.09488 A30 2.08597 0.00079 0.00010 0.00331 0.00338 2.08935 A31 2.15871 -0.00155 -0.00004 -0.00661 -0.00717 2.15154 A32 1.73156 0.00023 -0.00028 0.00511 0.00460 1.73616 A33 1.85837 0.00074 -0.00021 0.00470 0.00458 1.86295 A34 1.96046 -0.00013 -0.00083 -0.01724 -0.01800 1.94246 D1 -1.22376 -0.00061 0.00028 -0.02533 -0.02506 -1.24882 D2 1.93411 -0.00041 0.00052 -0.01347 -0.01291 1.92120 D3 0.85127 -0.00018 0.00076 -0.01896 -0.01825 0.83302 D4 -2.27404 0.00002 0.00100 -0.00711 -0.00611 -2.28015 D5 2.96730 -0.00024 -0.00009 -0.01574 -0.01591 2.95138 D6 -0.15802 -0.00004 0.00014 -0.00389 -0.00377 -0.16179 D7 -0.94219 -0.00050 -0.00044 -0.00784 -0.00830 -0.95049 D8 1.09457 -0.00031 -0.00151 -0.02304 -0.02458 1.06999 D9 1.16836 -0.00008 0.00015 -0.00606 -0.00593 1.16243 D10 -3.07807 0.00012 -0.00093 -0.02126 -0.02221 -3.10028 D11 -3.09950 0.00017 0.00030 -0.00537 -0.00506 -3.10455 D12 -1.06274 0.00037 -0.00077 -0.02057 -0.02134 -1.08408 D13 0.04437 -0.00044 -0.00039 0.00874 0.00846 0.05282 D14 -3.10793 -0.00024 -0.00030 0.00556 0.00541 -3.10252 D15 -3.11314 -0.00065 -0.00062 -0.00290 -0.00352 -3.11666 D16 0.01775 -0.00045 -0.00053 -0.00608 -0.00656 0.01118 D17 -0.01347 0.00006 0.00046 -0.00889 -0.00849 -0.02197 D18 3.11794 0.00020 0.00037 -0.00641 -0.00612 3.11182 D19 -3.13863 0.00026 0.00069 0.00309 0.00379 -3.13484 D20 -0.00722 0.00041 0.00061 0.00556 0.00616 -0.00105 D21 -2.83584 -0.00007 -0.00055 0.01623 0.01579 -2.82005 D22 -0.80856 0.00048 -0.00049 0.02734 0.02713 -0.78143 D23 1.29288 -0.00046 -0.00072 0.01579 0.01515 1.30803 D24 0.31654 -0.00027 -0.00064 0.01942 0.01884 0.33538 D25 2.34382 0.00028 -0.00059 0.03053 0.03018 2.37400 D26 -1.83793 -0.00066 -0.00082 0.01898 0.01820 -1.81973 D27 -0.01923 0.00023 0.00011 0.00435 0.00442 -0.01481 D28 3.12967 -0.00018 -0.00005 -0.00801 -0.00811 3.12156 D29 3.11153 0.00043 0.00021 0.00122 0.00144 3.11297 D30 -0.02276 0.00002 0.00004 -0.01114 -0.01109 -0.03385 D31 0.53708 -0.00156 0.00077 -0.05998 -0.05912 0.47796 D32 2.66136 0.00015 0.00121 -0.04724 -0.04591 2.61545 D33 -1.61205 -0.00091 0.00102 -0.05369 -0.05245 -1.66450 D34 -0.00189 -0.00015 -0.00028 -0.00337 -0.00366 -0.00554 D35 3.13814 0.00006 -0.00015 0.00687 0.00672 -3.13833 D36 3.12949 0.00000 -0.00036 -0.00087 -0.00126 3.12823 D37 -0.01367 0.00021 -0.00024 0.00937 0.00911 -0.00455 D38 0.01012 0.00004 0.00022 -0.00208 -0.00185 0.00827 D39 -3.12429 -0.00044 0.00002 -0.01814 -0.01809 3.14080 D40 -3.13880 0.00045 0.00039 0.01034 0.01070 -3.12810 D41 0.00998 -0.00002 0.00019 -0.00572 -0.00554 0.00444 D42 0.00049 -0.00008 -0.00014 0.00161 0.00148 0.00197 D43 -3.13955 -0.00029 -0.00027 -0.00856 -0.00886 3.13478 D44 3.13494 0.00039 0.00006 0.01756 0.01764 -3.13060 D45 -0.00510 0.00018 -0.00007 0.00738 0.00731 0.00221 D46 0.27721 0.00126 -0.00019 0.04477 0.04458 0.32180 D47 -1.68037 0.00035 0.00043 0.04275 0.04325 -1.63712 Item Value Threshold Converged? Maximum Force 0.003980 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.079906 0.001800 NO RMS Displacement 0.015862 0.001200 NO Predicted change in Energy=-2.651455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823084 -1.055140 0.727627 2 6 0 0.553942 -0.654768 0.346152 3 6 0 0.834169 0.715206 0.162715 4 6 0 -0.232406 1.737910 0.419769 5 1 0 1.347451 -2.663501 0.268411 6 1 0 -1.049069 -0.773229 1.773224 7 6 0 1.562652 -1.605703 0.133738 8 6 0 2.114787 1.114129 -0.243436 9 1 0 -0.015070 2.716191 -0.055286 10 6 0 3.115090 0.162226 -0.448868 11 6 0 2.837845 -1.196364 -0.258821 12 1 0 2.328704 2.170022 -0.403985 13 1 0 4.109404 0.472925 -0.765076 14 1 0 3.620313 -1.935838 -0.426662 15 8 0 -1.512241 1.391114 -0.131140 16 8 0 -1.714696 -0.630546 -1.736857 17 16 0 -2.008595 -0.189337 -0.378198 18 1 0 -0.397722 1.885595 1.504798 19 1 0 -0.985736 -2.143433 0.659306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483922 0.000000 3 C 2.489928 1.410321 0.000000 4 C 2.871377 2.519656 1.499860 0.000000 5 H 2.740241 2.161182 3.419107 4.678811 0.000000 6 H 1.106262 2.149468 2.890634 2.967254 3.403071 7 C 2.519437 1.402460 2.432724 3.805758 1.087835 8 C 3.778859 2.431634 1.401456 2.517589 3.888608 9 H 3.935579 3.442134 2.184644 1.109030 5.558986 10 C 4.286646 2.803393 2.425370 3.800400 3.409365 11 C 3.794131 2.423949 2.801163 4.300801 2.156789 12 H 4.649299 3.419345 2.161312 2.724807 4.977742 13 H 5.375182 3.892021 3.412720 4.674971 4.305073 14 H 4.674590 3.411893 3.890758 5.390391 2.485663 15 O 2.682644 2.946617 2.459440 1.435878 4.977688 16 O 2.654984 3.079973 3.451976 3.529561 4.186973 17 S 1.837907 2.703314 3.031846 2.739685 4.219316 18 H 3.071294 2.949842 2.165306 1.107442 5.026783 19 H 1.102499 2.164440 3.424978 3.961023 2.422195 6 7 8 9 10 6 H 0.000000 7 C 3.194059 0.000000 8 C 4.199883 2.800820 0.000000 9 H 4.072917 4.604748 2.671758 0.000000 10 C 4.811755 2.423853 1.396040 4.059007 0.000000 11 C 4.406399 1.395628 2.421038 4.846508 1.399554 12 H 4.981196 3.889997 1.089242 2.431700 2.156771 13 H 5.882662 3.408006 2.159108 4.748402 1.088661 14 H 5.290963 2.158010 3.406241 5.915683 2.158152 15 O 2.919848 4.301864 3.639322 2.000776 4.798261 16 O 3.575485 3.897572 4.465326 4.113035 5.061051 17 S 2.426981 3.875820 4.326599 3.538432 5.136218 18 H 2.750572 4.232261 3.156609 1.808362 4.373403 19 H 1.766998 2.657002 4.586926 5.006873 4.833310 11 12 13 14 15 11 C 0.000000 12 H 3.407764 0.000000 13 H 2.158630 2.486245 0.000000 14 H 1.089610 4.304284 2.481104 0.000000 15 O 5.063062 3.928613 5.731303 6.123647 0.000000 16 O 4.819790 5.095960 6.006842 5.646479 2.589677 17 S 4.951398 4.937550 6.165888 5.893829 1.674881 18 H 4.803927 3.340321 5.240434 5.871839 2.040333 19 H 4.044709 5.542742 5.902088 4.736888 3.659922 16 17 18 19 16 O 0.000000 17 S 1.458423 0.000000 18 H 4.309723 3.232015 0.000000 19 H 2.926057 2.437447 4.158567 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804184 -1.038539 1.005611 2 6 0 0.510686 -0.553584 0.517800 3 6 0 0.658336 0.816854 0.219294 4 6 0 -0.480549 1.762227 0.461762 5 1 0 1.474695 -2.487709 0.541346 6 1 0 -1.001072 -0.696563 2.039102 7 6 0 1.587889 -1.429112 0.317862 8 6 0 1.876182 1.290274 -0.287464 9 1 0 -0.375406 2.715612 -0.094969 10 6 0 2.945463 0.413614 -0.479898 11 6 0 2.800102 -0.944750 -0.175810 12 1 0 1.986957 2.344863 -0.536500 13 1 0 3.890910 0.782083 -0.874287 14 1 0 3.635708 -1.625956 -0.333827 15 8 0 -1.750742 1.266415 0.011733 16 8 0 -1.853734 -0.883573 -1.428186 17 16 0 -2.116482 -0.364833 -0.090699 18 1 0 -0.603153 1.979073 1.540823 19 1 0 -0.872678 -2.138716 1.026188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535408 0.7907603 0.6591373 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 344.4331132369 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005308 0.000615 -0.002866 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.765300549239E-01 A.U. after 16 cycles NFock= 15 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 -0.000451857 0.001036591 0.002243619 2 6 -0.000031466 0.001954307 -0.000362174 3 6 0.000907144 -0.000474773 0.000743594 4 6 -0.000204168 -0.001434002 -0.002937022 5 1 0.000136628 -0.000336307 -0.000132486 6 1 0.000007439 -0.000352697 -0.000028885 7 6 -0.000083032 -0.000383584 -0.000134053 8 6 -0.000677659 0.000207819 0.000194735 9 1 0.000074663 0.000216246 -0.000137085 10 6 0.000252016 -0.000250400 -0.000148125 11 6 0.000595016 0.000006750 -0.000171568 12 1 0.000257105 0.000032339 -0.000018153 13 1 -0.000206079 0.000293223 0.000101936 14 1 -0.000299701 -0.000142879 0.000203497 15 8 -0.000261120 0.001561721 0.003004431 16 8 -0.000464859 -0.000380425 0.000196405 17 16 0.000326418 -0.000834083 -0.003083152 18 1 0.000170160 0.000107862 0.000762432 19 1 -0.000046647 -0.000827708 -0.000297944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083152 RMS 0.000919346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210973 RMS 0.000392323 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= -3.31D-04 DEPred=-2.65D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 4.6209D+00 4.4097D-01 Trust test= 1.25D+00 RLast= 1.47D-01 DXMaxT set to 2.75D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00445 0.00666 0.01438 0.01596 0.01631 Eigenvalues --- 0.01975 0.02027 0.02070 0.02113 0.02115 Eigenvalues --- 0.02199 0.03904 0.04620 0.06019 0.06969 Eigenvalues --- 0.07356 0.09309 0.09519 0.10776 0.12456 Eigenvalues --- 0.13003 0.15929 0.16000 0.16001 0.16022 Eigenvalues --- 0.19030 0.21575 0.22001 0.22658 0.22911 Eigenvalues --- 0.24636 0.26464 0.27539 0.29110 0.30551 Eigenvalues --- 0.31407 0.33185 0.34783 0.34805 0.34821 Eigenvalues --- 0.34898 0.36505 0.39194 0.39755 0.41659 Eigenvalues --- 0.43713 0.44506 0.45629 0.48606 0.62731 Eigenvalues --- 0.95143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-4.60516005D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39331 -0.39331 Iteration 1 RMS(Cart)= 0.01325676 RMS(Int)= 0.00025889 Iteration 2 RMS(Cart)= 0.00026013 RMS(Int)= 0.00013316 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00013316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80421 0.00086 -0.00016 0.00096 0.00085 2.80506 R2 2.09053 -0.00012 0.00503 0.00076 0.00579 2.09632 R3 3.47314 0.00083 -0.00400 -0.00071 -0.00457 3.46858 R4 2.08342 0.00084 0.00097 0.00347 0.00444 2.08786 R5 2.66512 -0.00089 -0.00048 -0.00187 -0.00240 2.66273 R6 2.65026 0.00070 -0.00121 0.00077 -0.00046 2.64981 R7 2.83433 -0.00043 0.00317 -0.00461 -0.00149 2.83283 R8 2.64837 -0.00032 0.00006 -0.00171 -0.00167 2.64670 R9 2.09576 0.00026 0.00203 0.00080 0.00283 2.09859 R10 2.71342 -0.00048 -0.00270 -0.00160 -0.00443 2.70899 R11 2.09276 0.00074 -0.00040 0.00285 0.00246 2.09522 R12 2.05571 0.00028 0.00012 0.00067 0.00079 2.05650 R13 2.63735 0.00025 0.00037 0.00056 0.00096 2.63831 R14 2.63813 0.00018 0.00053 0.00006 0.00061 2.63874 R15 2.05837 0.00008 0.00020 0.00021 0.00041 2.05878 R16 2.64477 0.00019 -0.00035 -0.00060 -0.00092 2.64386 R17 2.05727 -0.00013 0.00018 -0.00037 -0.00020 2.05707 R18 2.05906 -0.00015 0.00008 -0.00052 -0.00044 2.05863 R19 3.16507 0.00121 0.00670 0.00580 0.01246 3.17752 R20 2.75602 -0.00016 -0.00146 -0.00241 -0.00387 2.75216 A1 1.94312 0.00012 -0.00094 0.00152 0.00061 1.94373 A2 1.89314 -0.00010 0.00182 -0.00065 0.00099 1.89413 A3 1.96850 -0.00009 -0.00249 -0.00224 -0.00467 1.96383 A4 1.89322 0.00032 0.00169 0.00254 0.00426 1.89748 A5 1.85457 -0.00004 -0.00094 -0.00033 -0.00130 1.85327 A6 1.90982 -0.00020 0.00099 -0.00066 0.00040 1.91022 A7 2.07135 0.00043 0.00049 0.00277 0.00308 2.07443 A8 2.12166 -0.00033 -0.00146 -0.00232 -0.00363 2.11803 A9 2.08983 -0.00010 0.00088 -0.00043 0.00045 2.09028 A10 2.09298 -0.00067 0.00314 0.00147 0.00436 2.09734 A11 2.08951 0.00041 -0.00127 0.00083 -0.00038 2.08913 A12 2.10062 0.00026 -0.00189 -0.00231 -0.00400 2.09661 A13 1.97002 0.00007 0.00213 -0.00330 -0.00116 1.96887 A14 1.98602 0.00105 0.00553 0.00847 0.01351 1.99953 A15 1.94443 -0.00075 -0.00165 -0.00582 -0.00731 1.93712 A16 1.79607 -0.00033 -0.00062 0.00181 0.00142 1.79749 A17 1.90848 0.00010 -0.00006 -0.00083 -0.00095 1.90753 A18 1.84945 -0.00011 -0.00571 0.00032 -0.00534 1.84411 A19 2.09242 0.00028 0.00041 0.00170 0.00212 2.09454 A20 2.09544 -0.00008 0.00044 0.00003 0.00042 2.09587 A21 2.09529 -0.00021 -0.00084 -0.00171 -0.00253 2.09277 A22 2.09821 -0.00005 0.00089 0.00005 0.00089 2.09911 A23 2.09221 0.00027 0.00048 0.00164 0.00213 2.09434 A24 2.09275 -0.00022 -0.00136 -0.00168 -0.00302 2.08972 A25 2.09437 -0.00002 -0.00029 0.00006 -0.00023 2.09414 A26 2.09737 -0.00034 -0.00066 -0.00223 -0.00292 2.09445 A27 2.09141 0.00036 0.00095 0.00220 0.00313 2.09454 A28 2.09892 -0.00016 -0.00062 -0.00056 -0.00117 2.09775 A29 2.09488 -0.00027 -0.00072 -0.00191 -0.00265 2.09224 A30 2.08935 0.00044 0.00133 0.00250 0.00381 2.09316 A31 2.15154 -0.00016 -0.00282 0.00152 -0.00214 2.14940 A32 1.73616 -0.00086 0.00181 -0.00551 -0.00410 1.73206 A33 1.86295 0.00080 0.00180 -0.00034 0.00154 1.86449 A34 1.94246 0.00065 -0.00708 0.01445 0.00746 1.94992 D1 -1.24882 -0.00006 -0.00986 -0.00490 -0.01477 -1.26359 D2 1.92120 -0.00009 -0.00508 -0.00587 -0.01090 1.91030 D3 0.83302 0.00035 -0.00718 -0.00127 -0.00851 0.82451 D4 -2.28015 0.00032 -0.00240 -0.00225 -0.00465 -2.28479 D5 2.95138 -0.00003 -0.00626 -0.00402 -0.01034 2.94104 D6 -0.16179 -0.00006 -0.00148 -0.00499 -0.00647 -0.16826 D7 -0.95049 -0.00042 -0.00326 -0.01080 -0.01402 -0.96451 D8 1.06999 0.00019 -0.00967 0.00263 -0.00705 1.06294 D9 1.16243 -0.00015 -0.00233 -0.00785 -0.01016 1.15227 D10 -3.10028 0.00047 -0.00874 0.00559 -0.00319 -3.10347 D11 -3.10455 -0.00012 -0.00199 -0.00720 -0.00914 -3.11370 D12 -1.08408 0.00050 -0.00839 0.00624 -0.00217 -1.08625 D13 0.05282 -0.00011 0.00333 -0.00127 0.00215 0.05498 D14 -3.10252 -0.00011 0.00213 -0.00164 0.00063 -3.10189 D15 -3.11666 -0.00008 -0.00138 -0.00034 -0.00172 -3.11838 D16 0.01118 -0.00008 -0.00258 -0.00072 -0.00325 0.00793 D17 -0.02197 0.00010 -0.00334 0.00085 -0.00256 -0.02452 D18 3.11182 0.00014 -0.00241 0.00352 0.00103 3.11285 D19 -3.13484 0.00005 0.00149 -0.00019 0.00131 -3.13353 D20 -0.00105 0.00010 0.00242 0.00248 0.00490 0.00384 D21 -2.82005 -0.00023 0.00621 0.01564 0.02201 -2.79804 D22 -0.78143 0.00012 0.01067 0.02154 0.03252 -0.74891 D23 1.30803 0.00017 0.00596 0.02366 0.02966 1.33768 D24 0.33538 -0.00023 0.00741 0.01599 0.02352 0.35890 D25 2.37400 0.00012 0.01187 0.02189 0.03403 2.40802 D26 -1.81973 0.00017 0.00716 0.02401 0.03116 -1.78857 D27 -0.01481 0.00002 0.00174 -0.00112 0.00057 -0.01424 D28 3.12156 0.00006 -0.00319 0.00383 0.00061 3.12216 D29 3.11297 0.00001 0.00057 -0.00147 -0.00089 3.11208 D30 -0.03385 0.00005 -0.00436 0.00349 -0.00085 -0.03470 D31 0.47796 -0.00076 -0.02325 -0.04041 -0.06363 0.41432 D32 2.61545 -0.00031 -0.01806 -0.03856 -0.05651 2.55893 D33 -1.66450 -0.00039 -0.02063 -0.03859 -0.05902 -1.72352 D34 -0.00554 -0.00005 -0.00144 -0.00242 -0.00387 -0.00941 D35 -3.13833 -0.00010 0.00264 -0.00589 -0.00325 -3.14158 D36 3.12823 0.00000 -0.00050 0.00027 -0.00026 3.12797 D37 -0.00455 -0.00005 0.00358 -0.00320 0.00036 -0.00420 D38 0.00827 0.00003 -0.00073 0.00119 0.00048 0.00874 D39 3.14080 0.00006 -0.00712 0.00534 -0.00175 3.13905 D40 -3.12810 -0.00002 0.00421 -0.00377 0.00042 -3.12767 D41 0.00444 0.00002 -0.00218 0.00037 -0.00181 0.00263 D42 0.00197 -0.00001 0.00058 0.00058 0.00117 0.00314 D43 3.13478 0.00003 -0.00348 0.00402 0.00052 3.13530 D44 -3.13060 -0.00004 0.00694 -0.00353 0.00343 -3.12717 D45 0.00221 0.00000 0.00287 -0.00009 0.00278 0.00499 D46 0.32180 0.00116 0.01753 0.03452 0.05199 0.37378 D47 -1.63712 0.00046 0.01701 0.03269 0.04974 -1.58738 Item Value Threshold Converged? Maximum Force 0.001211 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.068484 0.001800 NO RMS Displacement 0.013223 0.001200 NO Predicted change in Energy=-1.223063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824311 -1.060833 0.723172 2 6 0 0.552581 -0.654870 0.345387 3 6 0 0.831364 0.713883 0.160383 4 6 0 -0.231854 1.740083 0.412757 5 1 0 1.348424 -2.664241 0.268313 6 1 0 -1.050743 -0.791648 1.775250 7 6 0 1.561403 -1.605531 0.133880 8 6 0 2.111949 1.112895 -0.242722 9 1 0 -0.020288 2.710372 -0.084282 10 6 0 3.114494 0.162108 -0.444541 11 6 0 2.838536 -1.196198 -0.254152 12 1 0 2.327773 2.168394 -0.404773 13 1 0 4.107614 0.476857 -0.760137 14 1 0 3.619746 -1.937652 -0.417560 15 8 0 -1.526960 1.393663 -0.094900 16 8 0 -1.711167 -0.614102 -1.736850 17 16 0 -2.010609 -0.192118 -0.375490 18 1 0 -0.371611 1.908094 1.499748 19 1 0 -0.980599 -2.151698 0.643928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484372 0.000000 3 C 2.491508 1.409054 0.000000 4 C 2.879669 2.521047 1.499071 0.000000 5 H 2.738356 2.162609 3.419170 4.681476 0.000000 6 H 1.109323 2.152641 2.901163 2.989420 3.396095 7 C 2.517061 1.402218 2.431736 3.806137 1.088255 8 C 3.778845 2.429505 1.400572 2.513251 3.887272 9 H 3.939597 3.440588 2.184294 1.110526 5.557352 10 C 4.286412 2.802648 2.425504 3.797764 3.408140 11 C 3.793407 2.424474 2.801604 4.300443 2.156051 12 H 4.651430 3.418314 2.162000 2.720937 4.976599 13 H 5.374811 3.891176 3.411357 4.669305 4.305501 14 H 4.671159 3.411029 3.890981 5.389804 2.481382 15 O 2.680953 2.952089 2.467582 1.433534 4.986616 16 O 2.652883 3.076024 3.439113 3.514451 4.193429 17 S 1.835491 2.702544 3.030645 2.742025 4.220069 18 H 3.102021 2.958964 2.160368 1.108742 5.037976 19 H 1.104849 2.163391 3.424701 3.969889 2.414153 6 7 8 9 10 6 H 0.000000 7 C 3.190581 0.000000 8 C 4.207388 2.799066 0.000000 9 H 4.096809 4.601778 2.668983 0.000000 10 C 4.815217 2.423058 1.396360 4.055896 0.000000 11 C 4.405522 1.396134 2.420737 4.843864 1.399070 12 H 4.992867 3.888442 1.089458 2.431017 2.155387 13 H 5.886080 3.408636 2.157532 4.741830 1.088557 14 H 5.285376 2.156656 3.407324 5.913125 2.159862 15 O 2.915446 4.311089 3.652716 2.000973 4.814776 16 O 3.578062 3.897727 4.453218 4.079483 5.055647 17 S 2.430322 3.875109 4.326219 3.531377 5.137794 18 H 2.797451 4.236473 3.136337 1.810035 4.356794 19 H 1.770464 2.649570 4.583401 5.009212 4.827861 11 12 13 14 15 11 C 0.000000 12 H 3.406471 0.000000 13 H 2.160021 2.481011 0.000000 14 H 1.089379 4.304529 2.487012 0.000000 15 O 5.078414 3.944007 5.747304 6.139247 0.000000 16 O 4.820480 5.082297 6.000198 5.648977 2.600203 17 S 4.953494 4.939072 6.166696 5.894876 1.681472 18 H 4.797691 3.313854 5.217182 5.864876 2.035281 19 H 4.037985 5.541506 5.896661 4.726071 3.662507 16 17 18 19 16 O 0.000000 17 S 1.456378 0.000000 18 H 4.316416 3.257871 0.000000 19 H 2.926779 2.437230 4.193472 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802951 -1.046877 0.997465 2 6 0 0.511238 -0.553874 0.514541 3 6 0 0.655588 0.815384 0.214996 4 6 0 -0.482340 1.762257 0.451142 5 1 0 1.480805 -2.486798 0.539552 6 1 0 -1.000590 -0.717537 2.038173 7 6 0 1.590244 -1.427255 0.316636 8 6 0 1.873360 1.291192 -0.287236 9 1 0 -0.384209 2.705745 -0.126326 10 6 0 2.946612 0.417895 -0.475134 11 6 0 2.804393 -0.940325 -0.171146 12 1 0 1.984556 2.345650 -0.537580 13 1 0 3.890393 0.791933 -0.867980 14 1 0 3.640449 -1.621871 -0.323638 15 8 0 -1.764275 1.266825 0.043450 16 8 0 -1.846937 -0.870570 -1.434982 17 16 0 -2.115753 -0.371802 -0.093339 18 1 0 -0.582891 2.001310 1.529127 19 1 0 -0.863640 -2.150019 1.006773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547931 0.7903217 0.6586391 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 344.3942085301 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001574 0.000099 -0.000783 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.767012644276E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-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 -0.000243800 0.000014433 0.003319851 2 6 -0.000710412 0.000721544 -0.000404166 3 6 0.000348682 -0.000097683 0.000187717 4 6 -0.000052790 0.000319802 -0.001427613 5 1 -0.000026896 -0.000078928 -0.000154102 6 1 0.000257019 -0.000454694 -0.001629328 7 6 0.000597512 -0.000595365 0.000201473 8 6 0.000427153 0.000465291 -0.000119543 9 1 0.000080999 -0.000310638 0.000090899 10 6 0.000251497 -0.000053718 -0.000279714 11 6 0.000146546 -0.000209944 -0.000143764 12 1 0.000046304 0.000035406 0.000032590 13 1 -0.000032003 0.000029633 0.000180888 14 1 -0.000053433 0.000044779 0.000078013 15 8 -0.001046720 -0.001876791 0.001482572 16 8 0.000104266 -0.000522727 -0.001392623 17 16 -0.000065055 0.002047970 -0.000515462 18 1 0.000125419 0.000334326 0.000582627 19 1 -0.000154288 0.000187304 -0.000090313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003319851 RMS 0.000762410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001708044 RMS 0.000377290 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 12 13 14 15 DE= -1.71D-04 DEPred=-1.22D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 4.6209D+00 4.5449D-01 Trust test= 1.40D+00 RLast= 1.51D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00331 0.00481 0.01439 0.01590 0.01632 Eigenvalues --- 0.01961 0.02032 0.02070 0.02115 0.02115 Eigenvalues --- 0.02213 0.03645 0.04504 0.06034 0.06957 Eigenvalues --- 0.07366 0.09281 0.09583 0.10766 0.12548 Eigenvalues --- 0.12956 0.15930 0.16000 0.16002 0.16029 Eigenvalues --- 0.18952 0.21999 0.22250 0.22639 0.23200 Eigenvalues --- 0.24628 0.26008 0.28072 0.29658 0.30966 Eigenvalues --- 0.32563 0.32968 0.34756 0.34805 0.34812 Eigenvalues --- 0.34896 0.36591 0.39564 0.41158 0.43697 Eigenvalues --- 0.44230 0.45555 0.46179 0.51550 0.63611 Eigenvalues --- 0.98128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.02009056D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63006 -0.56293 -0.06713 Iteration 1 RMS(Cart)= 0.01633828 RMS(Int)= 0.00042051 Iteration 2 RMS(Cart)= 0.00040809 RMS(Int)= 0.00022853 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00022853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80506 0.00070 0.00051 -0.00008 0.00055 2.80561 R2 2.09632 -0.00171 0.00450 -0.00568 -0.00118 2.09514 R3 3.46858 0.00097 -0.00356 0.00014 -0.00321 3.46537 R4 2.08786 -0.00016 0.00296 -0.00019 0.00277 2.09063 R5 2.66273 0.00011 -0.00159 0.00112 -0.00050 2.66222 R6 2.64981 0.00093 -0.00049 0.00099 0.00047 2.65028 R7 2.83283 0.00021 -0.00040 0.00254 0.00206 2.83489 R8 2.64670 0.00065 -0.00104 0.00194 0.00086 2.64756 R9 2.09859 -0.00030 0.00213 -0.00033 0.00180 2.10039 R10 2.70899 0.00040 -0.00325 -0.00003 -0.00350 2.70548 R11 2.09522 0.00061 0.00148 0.00210 0.00358 2.09880 R12 2.05650 0.00006 0.00052 -0.00010 0.00042 2.05693 R13 2.63831 0.00023 0.00067 -0.00007 0.00064 2.63895 R14 2.63874 0.00031 0.00047 0.00042 0.00092 2.63965 R15 2.05878 0.00004 0.00029 0.00008 0.00037 2.05915 R16 2.64386 0.00029 -0.00064 0.00008 -0.00049 2.64336 R17 2.05707 -0.00007 -0.00009 -0.00019 -0.00029 2.05679 R18 2.05863 -0.00008 -0.00026 -0.00031 -0.00057 2.05806 R19 3.17752 -0.00134 0.00899 -0.00108 0.00780 3.18533 R20 2.75216 0.00147 -0.00268 0.00110 -0.00158 2.75058 A1 1.94373 0.00021 0.00022 0.00058 0.00082 1.94455 A2 1.89413 -0.00014 0.00094 -0.00334 -0.00265 1.89149 A3 1.96383 0.00006 -0.00337 0.00139 -0.00188 1.96194 A4 1.89748 0.00007 0.00297 0.00011 0.00312 1.90061 A5 1.85327 -0.00002 -0.00098 0.00088 -0.00014 1.85314 A6 1.91022 -0.00018 0.00042 0.00048 0.00100 1.91121 A7 2.07443 0.00022 0.00202 0.00148 0.00324 2.07767 A8 2.11803 0.00001 -0.00254 -0.00129 -0.00359 2.11444 A9 2.09028 -0.00023 0.00043 -0.00012 0.00032 2.09060 A10 2.09734 -0.00067 0.00329 0.00125 0.00411 2.10145 A11 2.08913 0.00023 -0.00046 -0.00034 -0.00070 2.08843 A12 2.09661 0.00044 -0.00284 -0.00094 -0.00345 2.09316 A13 1.96887 -0.00003 -0.00036 -0.00081 -0.00109 1.96777 A14 1.99953 0.00012 0.00945 0.00349 0.01203 2.01156 A15 1.93712 -0.00019 -0.00489 -0.00144 -0.00607 1.93105 A16 1.79749 0.00011 0.00079 0.00126 0.00247 1.79995 A17 1.90753 -0.00005 -0.00061 -0.00114 -0.00184 1.90570 A18 1.84411 0.00006 -0.00434 -0.00133 -0.00554 1.83857 A19 2.09454 0.00003 0.00141 -0.00006 0.00138 2.09592 A20 2.09587 0.00000 0.00034 0.00012 0.00040 2.09627 A21 2.09277 -0.00003 -0.00173 -0.00008 -0.00178 2.09098 A22 2.09911 -0.00015 0.00072 -0.00020 0.00043 2.09953 A23 2.09434 0.00010 0.00142 0.00036 0.00182 2.09616 A24 2.08972 0.00005 -0.00214 -0.00015 -0.00225 2.08747 A25 2.09414 0.00005 -0.00019 0.00024 0.00006 2.09420 A26 2.09445 -0.00007 -0.00195 -0.00022 -0.00219 2.09226 A27 2.09454 0.00001 0.00213 0.00000 0.00212 2.09666 A28 2.09775 0.00009 -0.00084 0.00031 -0.00050 2.09724 A29 2.09224 -0.00007 -0.00179 -0.00019 -0.00200 2.09024 A30 2.09316 -0.00003 0.00263 -0.00011 0.00250 2.09567 A31 2.14940 0.00068 -0.00183 0.00105 -0.00227 2.14713 A32 1.73206 -0.00058 -0.00227 -0.00300 -0.00604 1.72602 A33 1.86449 0.00060 0.00128 0.00543 0.00683 1.87132 A34 1.94992 0.00036 0.00349 -0.00008 0.00356 1.95348 D1 -1.26359 0.00006 -0.01099 0.00148 -0.00953 -1.27312 D2 1.91030 0.00002 -0.00773 -0.00111 -0.00878 1.90152 D3 0.82451 0.00018 -0.00659 -0.00018 -0.00688 0.81763 D4 -2.28479 0.00014 -0.00334 -0.00277 -0.00612 -2.29092 D5 2.94104 -0.00010 -0.00758 -0.00098 -0.00865 2.93240 D6 -0.16826 -0.00014 -0.00433 -0.00358 -0.00789 -0.17615 D7 -0.96451 -0.00037 -0.00939 -0.01354 -0.02279 -0.98729 D8 1.06294 -0.00002 -0.00609 -0.01308 -0.01917 1.04377 D9 1.15227 -0.00016 -0.00680 -0.01477 -0.02152 1.13075 D10 -3.10347 0.00019 -0.00350 -0.01432 -0.01790 -3.12137 D11 -3.11370 -0.00025 -0.00610 -0.01341 -0.01940 -3.13309 D12 -1.08625 0.00010 -0.00280 -0.01296 -0.01579 -1.10203 D13 0.05498 0.00000 0.00193 -0.00044 0.00158 0.05656 D14 -3.10189 -0.00003 0.00076 -0.00263 -0.00170 -3.10359 D15 -3.11838 0.00004 -0.00132 0.00208 0.00076 -3.11762 D16 0.00793 0.00001 -0.00249 -0.00010 -0.00252 0.00541 D17 -0.02452 0.00009 -0.00218 0.00560 0.00334 -0.02118 D18 3.11285 0.00003 0.00024 0.00184 0.00197 3.11482 D19 -3.13353 0.00005 0.00108 0.00296 0.00405 -3.12949 D20 0.00384 -0.00002 0.00350 -0.00081 0.00268 0.00652 D21 -2.79804 -0.00005 0.01493 0.01384 0.02904 -2.76900 D22 -0.74891 0.00015 0.02231 0.01738 0.04011 -0.70880 D23 1.33768 0.00017 0.01970 0.01701 0.03675 1.37443 D24 0.35890 -0.00002 0.01608 0.01603 0.03230 0.39120 D25 2.40802 0.00018 0.02346 0.01957 0.04338 2.45140 D26 -1.78857 0.00020 0.02086 0.01920 0.04001 -1.74855 D27 -0.01424 -0.00001 0.00065 0.00046 0.00104 -0.01320 D28 3.12216 0.00005 -0.00016 0.00052 0.00031 3.12248 D29 3.11208 -0.00005 -0.00047 -0.00171 -0.00216 3.10992 D30 -0.03470 0.00002 -0.00128 -0.00165 -0.00289 -0.03759 D31 0.41432 -0.00041 -0.04406 -0.03581 -0.07986 0.33446 D32 2.55893 -0.00030 -0.03869 -0.03396 -0.07251 2.48642 D33 -1.72352 -0.00029 -0.04071 -0.03520 -0.07564 -1.79916 D34 -0.00941 0.00002 -0.00268 0.00136 -0.00134 -0.01076 D35 -3.14158 -0.00003 -0.00160 0.00007 -0.00152 3.14009 D36 3.12797 -0.00005 -0.00025 -0.00240 -0.00270 3.12527 D37 -0.00420 -0.00010 0.00084 -0.00369 -0.00287 -0.00707 D38 0.00874 0.00001 0.00018 0.00010 0.00030 0.00904 D39 3.13905 0.00010 -0.00232 0.00180 -0.00049 3.13856 D40 -3.12767 -0.00005 0.00098 0.00003 0.00101 -3.12666 D41 0.00263 0.00004 -0.00151 0.00174 0.00022 0.00286 D42 0.00314 -0.00002 0.00084 -0.00101 -0.00015 0.00299 D43 3.13530 0.00003 -0.00027 0.00028 0.00000 3.13530 D44 -3.12717 -0.00011 0.00335 -0.00271 0.00067 -3.12650 D45 0.00499 -0.00005 0.00224 -0.00142 0.00082 0.00581 D46 0.37378 0.00073 0.03575 0.03246 0.06807 0.44185 D47 -1.58738 0.00022 0.03424 0.02785 0.06217 -1.52521 Item Value Threshold Converged? Maximum Force 0.001708 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.087628 0.001800 NO RMS Displacement 0.016326 0.001200 NO Predicted change in Energy=-9.015505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825202 -1.068653 0.720782 2 6 0 0.550538 -0.656623 0.344222 3 6 0 0.827453 0.711935 0.157003 4 6 0 -0.233958 1.742343 0.406290 5 1 0 1.349239 -2.666222 0.267530 6 1 0 -1.051536 -0.808541 1.774503 7 6 0 1.560771 -1.606717 0.135271 8 6 0 2.109332 1.111473 -0.243037 9 1 0 -0.033388 2.701502 -0.118278 10 6 0 3.113950 0.161275 -0.440628 11 6 0 2.839093 -1.196883 -0.249515 12 1 0 2.326526 2.166559 -0.407244 13 1 0 4.106626 0.478949 -0.754161 14 1 0 3.619744 -1.939362 -0.408884 15 8 0 -1.545202 1.390935 -0.048529 16 8 0 -1.698535 -0.584277 -1.741804 17 16 0 -2.009909 -0.196337 -0.373904 18 1 0 -0.342691 1.937109 1.494296 19 1 0 -0.977111 -2.161009 0.633497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484664 0.000000 3 C 2.493915 1.408788 0.000000 4 C 2.889667 2.524743 1.500159 0.000000 5 H 2.736030 2.163861 3.420004 4.686280 0.000000 6 H 1.108699 2.153004 2.908393 3.007898 3.389051 7 C 2.514996 1.402466 2.431950 3.809293 1.088480 8 C 3.780660 2.429171 1.401027 2.512097 3.887081 9 H 3.942723 3.439749 2.185223 1.111479 5.556344 10 C 4.287018 2.802861 2.426615 3.798097 3.407408 11 C 3.792754 2.425261 2.802774 4.302647 2.155449 12 H 4.655366 3.418946 2.163683 2.719903 4.976564 13 H 5.375264 3.891238 3.411376 4.667278 4.305710 14 H 4.668171 3.410661 3.891850 5.391705 2.478114 15 O 2.675783 2.956159 2.476444 1.431680 4.993817 16 O 2.657379 3.068398 3.415589 3.488904 4.202481 17 S 1.833795 2.698788 3.026126 2.742477 4.218489 18 H 3.140979 2.974554 2.158388 1.110636 5.055515 19 H 1.106316 2.163462 3.425975 3.979957 2.408542 6 7 8 9 10 6 H 0.000000 7 C 3.185642 0.000000 8 C 4.212839 2.798677 0.000000 9 H 4.115780 4.600693 2.671143 0.000000 10 C 4.816495 2.422771 1.396845 4.057388 0.000000 11 C 4.402778 1.396471 2.420971 4.844148 1.398808 12 H 5.002254 3.888228 1.089653 2.436977 2.154604 13 H 5.887140 3.409175 2.156507 4.741709 1.088405 14 H 5.278900 2.155487 3.408290 5.913327 2.160905 15 O 2.899112 4.320506 3.670361 2.002007 4.834616 16 O 3.582362 3.897675 4.429640 4.025530 5.040726 17 S 2.430828 3.872749 4.323845 3.517022 5.136757 18 H 2.849486 4.246036 3.116475 1.811177 4.341185 19 H 1.771046 2.645054 4.582966 5.009969 4.825301 11 12 13 14 15 11 C 0.000000 12 H 3.405928 0.000000 13 H 2.160953 2.477325 0.000000 14 H 1.089077 4.304766 2.490883 0.000000 15 O 5.095021 3.964914 5.768258 6.156087 0.000000 16 O 4.815836 5.054628 5.983793 5.647744 2.606176 17 S 4.952715 4.938527 6.165436 5.893415 1.685602 18 H 4.794427 3.285303 5.194056 5.860888 2.030923 19 H 4.033939 5.543014 5.894010 4.718766 3.661174 16 17 18 19 16 O 0.000000 17 S 1.455542 0.000000 18 H 4.320653 3.289585 0.000000 19 H 2.940848 2.437512 4.235331 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800714 -1.059157 0.990039 2 6 0 0.511089 -0.555582 0.510651 3 6 0 0.649708 0.813861 0.210492 4 6 0 -0.490329 1.761050 0.442065 5 1 0 1.489554 -2.485418 0.535827 6 1 0 -1.000139 -0.740252 2.032988 7 6 0 1.594638 -1.424510 0.316235 8 6 0 1.868220 1.294812 -0.286287 9 1 0 -0.405374 2.691210 -0.160405 10 6 0 2.946734 0.426150 -0.469077 11 6 0 2.809374 -0.932482 -0.165902 12 1 0 1.977833 2.349387 -0.537684 13 1 0 3.889388 0.806525 -0.858105 14 1 0 3.647553 -1.612021 -0.313448 15 8 0 -1.783083 1.259626 0.085596 16 8 0 -1.831286 -0.845530 -1.450032 17 16 0 -2.112329 -0.383193 -0.098787 18 1 0 -0.565068 2.028239 1.517489 19 1 0 -0.853844 -2.164196 0.990115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9557676 0.7900765 0.6590292 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 344.3733456511 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002848 0.000443 -0.001539 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.768266115228E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-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 0.000180157 -0.000845357 0.002271510 2 6 -0.000434377 0.000252754 -0.000345221 3 6 -0.000091746 0.000354031 -0.000058364 4 6 0.000960605 0.001200241 -0.000155731 5 1 -0.000115400 0.000100953 -0.000018500 6 1 0.000104253 -0.000214482 -0.001482280 7 6 0.000827376 -0.000366664 0.000091876 8 6 0.000381786 0.000135995 -0.000168275 9 1 0.000208868 -0.000741108 0.000194193 10 6 -0.000112449 0.000277685 -0.000228744 11 6 -0.000244945 -0.000272679 -0.000019657 12 1 -0.000179327 -0.000042844 0.000128852 13 1 0.000104803 -0.000141147 0.000189581 14 1 0.000177235 0.000127314 -0.000023040 15 8 -0.001383837 -0.004256024 0.000336174 16 8 0.000642716 -0.000667369 -0.001783858 17 16 -0.000976420 0.003973349 0.000992960 18 1 0.000113444 0.000304497 0.000018931 19 1 -0.000162742 0.000820854 0.000059594 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256024 RMS 0.000990244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003018477 RMS 0.000489555 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 13 14 15 16 DE= -1.25D-04 DEPred=-9.02D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 4.6209D+00 5.8101D-01 Trust test= 1.39D+00 RLast= 1.94D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00485 0.01439 0.01584 0.01623 Eigenvalues --- 0.01956 0.02031 0.02070 0.02115 0.02117 Eigenvalues --- 0.02202 0.03482 0.04554 0.06004 0.06960 Eigenvalues --- 0.07361 0.09406 0.09656 0.10744 0.12583 Eigenvalues --- 0.13329 0.15995 0.16000 0.16019 0.16294 Eigenvalues --- 0.18974 0.21998 0.22389 0.22741 0.23509 Eigenvalues --- 0.24736 0.25666 0.27882 0.29451 0.30965 Eigenvalues --- 0.32396 0.32869 0.34746 0.34810 0.34820 Eigenvalues --- 0.34907 0.36500 0.39573 0.41288 0.43708 Eigenvalues --- 0.44081 0.45620 0.47671 0.61110 0.63253 Eigenvalues --- 0.99001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-3.65158631D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75371 -0.51211 -0.39043 0.14883 Iteration 1 RMS(Cart)= 0.02219413 RMS(Int)= 0.00071796 Iteration 2 RMS(Cart)= 0.00073949 RMS(Int)= 0.00035825 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00035825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80561 0.00067 0.00068 0.00032 0.00125 2.80686 R2 2.09514 -0.00148 -0.00139 -0.00069 -0.00209 2.09305 R3 3.46537 0.00096 -0.00201 0.00270 0.00092 3.46629 R4 2.09063 -0.00079 0.00280 -0.00136 0.00143 2.09207 R5 2.66222 0.00009 -0.00078 -0.00076 -0.00152 2.66070 R6 2.65028 0.00068 0.00070 0.00036 0.00102 2.65130 R7 2.83489 -0.00046 -0.00001 0.00069 0.00058 2.83547 R8 2.64756 0.00014 0.00022 -0.00004 0.00011 2.64767 R9 2.10039 -0.00069 0.00127 -0.00060 0.00068 2.10107 R10 2.70548 0.00110 -0.00269 0.00032 -0.00269 2.70280 R11 2.09880 0.00006 0.00344 -0.00007 0.00338 2.10217 R12 2.05693 -0.00008 0.00047 -0.00029 0.00018 2.05711 R13 2.63895 0.00003 0.00057 -0.00052 0.00012 2.63907 R14 2.63965 -0.00003 0.00063 -0.00051 0.00016 2.63982 R15 2.05915 -0.00010 0.00030 -0.00033 -0.00003 2.05912 R16 2.64336 0.00018 -0.00046 0.00003 -0.00032 2.64304 R17 2.05679 0.00000 -0.00033 0.00009 -0.00024 2.05655 R18 2.05806 0.00004 -0.00057 0.00015 -0.00042 2.05764 R19 3.18533 -0.00302 0.00636 -0.00401 0.00215 3.18747 R20 2.75058 0.00199 -0.00157 0.00151 -0.00007 2.75051 A1 1.94455 0.00012 0.00112 0.00001 0.00104 1.94559 A2 1.89149 0.00009 -0.00245 0.00247 -0.00015 1.89133 A3 1.96194 0.00016 -0.00161 0.00013 -0.00128 1.96066 A4 1.90061 -0.00017 0.00274 -0.00153 0.00123 1.90183 A5 1.85314 0.00002 -0.00006 0.00010 0.00003 1.85317 A6 1.91121 -0.00023 0.00047 -0.00136 -0.00081 1.91040 A7 2.07767 -0.00009 0.00300 0.00174 0.00432 2.08199 A8 2.11444 0.00037 -0.00303 -0.00134 -0.00395 2.11050 A9 2.09060 -0.00028 0.00002 -0.00034 -0.00031 2.09029 A10 2.10145 -0.00036 0.00296 0.00271 0.00491 2.10636 A11 2.08843 0.00026 -0.00014 -0.00008 -0.00007 2.08836 A12 2.09316 0.00010 -0.00285 -0.00265 -0.00491 2.08826 A13 1.96777 -0.00026 -0.00191 -0.00143 -0.00304 1.96473 A14 2.01156 -0.00046 0.01024 0.00292 0.01158 2.02314 A15 1.93105 0.00018 -0.00572 0.00057 -0.00483 1.92621 A16 1.79995 0.00046 0.00243 0.00102 0.00407 1.80402 A17 1.90570 -0.00004 -0.00159 -0.00014 -0.00187 1.90383 A18 1.83857 0.00016 -0.00330 -0.00311 -0.00601 1.83256 A19 2.09592 -0.00012 0.00140 -0.00088 0.00056 2.09649 A20 2.09627 -0.00002 0.00024 0.00047 0.00061 2.09688 A21 2.09098 0.00014 -0.00164 0.00041 -0.00118 2.08980 A22 2.09953 -0.00007 0.00020 0.00043 0.00049 2.10002 A23 2.09616 -0.00016 0.00171 -0.00107 0.00071 2.09688 A24 2.08747 0.00023 -0.00191 0.00063 -0.00120 2.08628 A25 2.09420 0.00004 0.00010 -0.00020 -0.00007 2.09413 A26 2.09226 0.00015 -0.00210 0.00069 -0.00142 2.09085 A27 2.09666 -0.00019 0.00199 -0.00050 0.00149 2.09815 A28 2.09724 0.00008 -0.00043 -0.00028 -0.00066 2.09658 A29 2.09024 0.00018 -0.00187 0.00091 -0.00098 2.08926 A30 2.09567 -0.00026 0.00230 -0.00064 0.00164 2.09731 A31 2.14713 0.00131 -0.00116 0.00580 0.00226 2.14939 A32 1.72602 -0.00067 -0.00623 -0.00522 -0.01263 1.71339 A33 1.87132 -0.00010 0.00484 -0.00253 0.00250 1.87382 A34 1.95348 0.00029 0.00716 0.00201 0.00930 1.96278 D1 -1.27312 0.00017 -0.00702 -0.00549 -0.01249 -1.28560 D2 1.90152 0.00013 -0.00733 -0.00745 -0.01472 1.88680 D3 0.81763 0.00009 -0.00452 -0.00579 -0.01044 0.80719 D4 -2.29092 0.00004 -0.00483 -0.00775 -0.01267 -2.30359 D5 2.93240 -0.00004 -0.00665 -0.00572 -0.01237 2.92002 D6 -0.17615 -0.00008 -0.00695 -0.00768 -0.01461 -0.19076 D7 -0.98729 -0.00005 -0.01933 -0.00359 -0.02248 -1.00977 D8 1.04377 -0.00005 -0.01250 -0.00443 -0.01681 1.02696 D9 1.13075 0.00005 -0.01779 -0.00300 -0.02058 1.11018 D10 -3.12137 0.00005 -0.01096 -0.00384 -0.01491 -3.13628 D11 -3.13309 -0.00015 -0.01608 -0.00448 -0.02030 3.12979 D12 -1.10203 -0.00016 -0.00925 -0.00531 -0.01463 -1.11667 D13 0.05656 0.00007 0.00045 -0.00081 -0.00039 0.05617 D14 -3.10359 0.00003 -0.00194 -0.00230 -0.00419 -3.10779 D15 -3.11762 0.00013 0.00068 0.00110 0.00175 -3.11587 D16 0.00541 0.00009 -0.00171 -0.00039 -0.00206 0.00335 D17 -0.02118 0.00002 0.00316 0.00252 0.00564 -0.01554 D18 3.11482 -0.00003 0.00264 0.00249 0.00508 3.11990 D19 -3.12949 -0.00003 0.00280 0.00051 0.00331 -3.12618 D20 0.00652 -0.00007 0.00228 0.00047 0.00275 0.00927 D21 -2.76900 0.00005 0.02485 0.02104 0.04622 -2.72278 D22 -0.70880 0.00013 0.03405 0.02342 0.05778 -0.65102 D23 1.37443 0.00015 0.03261 0.02182 0.05432 1.42875 D24 0.39120 0.00009 0.02723 0.02251 0.04997 0.44117 D25 2.45140 0.00017 0.03642 0.02489 0.06153 2.51293 D26 -1.74855 0.00019 0.03498 0.02329 0.05807 -1.69048 D27 -0.01320 -0.00005 0.00026 -0.00006 0.00016 -0.01304 D28 3.12248 0.00005 0.00159 -0.00120 0.00036 3.12283 D29 3.10992 -0.00010 -0.00206 -0.00149 -0.00350 3.10642 D30 -0.03759 0.00001 -0.00073 -0.00263 -0.00330 -0.04089 D31 0.33446 -0.00010 -0.06677 -0.03686 -0.10377 0.23069 D32 2.48642 -0.00036 -0.06147 -0.03621 -0.09770 2.38872 D33 -1.79916 -0.00016 -0.06347 -0.03713 -0.10040 -1.89957 D34 -0.01076 0.00003 -0.00140 -0.00011 -0.00153 -0.01229 D35 3.14009 -0.00002 -0.00293 0.00093 -0.00199 3.13810 D36 3.12527 -0.00002 -0.00191 -0.00014 -0.00209 3.12318 D37 -0.00707 -0.00006 -0.00344 0.00090 -0.00254 -0.00961 D38 0.00904 0.00001 0.00061 0.00042 0.00106 0.01010 D39 3.13856 0.00013 0.00190 -0.00034 0.00156 3.14012 D40 -3.12666 -0.00010 -0.00073 0.00157 0.00086 -3.12580 D41 0.00286 0.00003 0.00056 0.00080 0.00136 0.00422 D42 0.00299 0.00000 -0.00005 -0.00034 -0.00038 0.00261 D43 3.13530 0.00005 0.00144 -0.00138 0.00007 3.13536 D44 -3.12650 -0.00012 -0.00129 0.00042 -0.00086 -3.12736 D45 0.00581 -0.00007 0.00020 -0.00062 -0.00042 0.00539 D46 0.44185 0.00019 0.05723 0.02579 0.08274 0.52460 D47 -1.52521 0.00054 0.05244 0.03059 0.08319 -1.44202 Item Value Threshold Converged? Maximum Force 0.003018 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.118107 0.001800 NO RMS Displacement 0.022154 0.001200 NO Predicted change in Energy=-8.147972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826397 -1.078141 0.715605 2 6 0 0.548077 -0.658754 0.339943 3 6 0 0.823751 0.709158 0.152225 4 6 0 -0.234487 1.744234 0.397469 5 1 0 1.350200 -2.668016 0.264473 6 1 0 -1.051060 -0.831773 1.771822 7 6 0 1.560777 -1.607885 0.134958 8 6 0 2.107144 1.109942 -0.241883 9 1 0 -0.051119 2.684168 -0.167403 10 6 0 3.114548 0.161303 -0.433285 11 6 0 2.840841 -1.197046 -0.243134 12 1 0 2.324497 2.164930 -0.406419 13 1 0 4.108006 0.481991 -0.740783 14 1 0 3.622306 -1.939472 -0.397146 15 8 0 -1.563934 1.382104 0.013970 16 8 0 -1.694532 -0.550639 -1.742967 17 16 0 -2.015831 -0.197443 -0.368005 18 1 0 -0.301870 1.979376 1.482666 19 1 0 -0.975176 -2.170579 0.615303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485324 0.000000 3 C 2.496963 1.407984 0.000000 4 C 2.901270 2.527858 1.500465 0.000000 5 H 2.732910 2.164770 3.419803 4.690082 0.000000 6 H 1.107594 2.153474 2.917615 3.031740 3.377860 7 C 2.513241 1.403007 2.431500 3.811638 1.088574 8 C 3.782876 2.428476 1.401087 2.508851 3.886171 9 H 3.941539 3.433884 2.183626 1.111836 5.549421 10 C 4.288032 2.803060 2.427079 3.796295 3.406587 11 C 3.792355 2.426212 2.803314 4.303387 2.154862 12 H 4.658818 3.418467 2.164161 2.715073 4.975612 13 H 5.376190 3.891319 3.411070 4.663274 4.305645 14 H 4.665947 3.410927 3.892166 5.392212 2.476081 15 O 2.662528 2.954988 2.484555 1.430258 4.995838 16 O 2.660167 3.062597 3.394200 3.461161 4.217048 17 S 1.834282 2.699560 3.025854 2.743947 4.223022 18 H 3.195610 2.997992 2.156514 1.112423 5.080510 19 H 1.107075 2.163732 3.426874 3.990217 2.403726 6 7 8 9 10 6 H 0.000000 7 C 3.178578 0.000000 8 C 4.218947 2.797697 0.000000 9 H 4.137912 4.594708 2.672420 0.000000 10 C 4.816740 2.422216 1.396930 4.056720 0.000000 11 C 4.397768 1.396534 2.420849 4.840763 1.398637 12 H 5.011920 3.887221 1.089639 2.443417 2.153932 13 H 5.886860 3.409235 2.155614 4.740956 1.088281 14 H 5.269892 2.154759 3.408629 5.909727 2.161569 15 O 2.873036 4.326487 3.690033 2.004215 4.855778 16 O 3.584248 3.904025 4.411748 3.955651 5.034816 17 S 2.431464 3.877427 4.327133 3.493425 5.143320 18 H 2.923604 4.260776 3.087609 1.811721 4.318352 19 H 1.770789 2.641668 4.582279 5.003506 4.823178 11 12 13 14 15 11 C 0.000000 12 H 3.405313 0.000000 13 H 2.161603 2.474871 0.000000 14 H 1.088854 4.304708 2.493487 0.000000 15 O 5.110788 3.988664 5.792301 6.172436 0.000000 16 O 4.820472 5.031229 5.978306 5.657637 2.615220 17 S 4.960046 4.941733 6.172679 5.901194 1.686738 18 H 4.790060 3.240505 5.160706 5.855785 2.026476 19 H 4.030715 5.543320 5.891845 4.713311 3.650999 16 17 18 19 16 O 0.000000 17 S 1.455506 0.000000 18 H 4.329571 3.331845 0.000000 19 H 2.950105 2.437852 4.292760 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798490 -1.072474 0.977928 2 6 0 0.511269 -0.558226 0.502254 3 6 0 0.646000 0.810862 0.202481 4 6 0 -0.494411 1.759753 0.427120 5 1 0 1.497894 -2.484887 0.530149 6 1 0 -0.998096 -0.767709 2.023892 7 6 0 1.599974 -1.422905 0.313888 8 6 0 1.866142 1.296836 -0.285504 9 1 0 -0.427410 2.666563 -0.212715 10 6 0 2.950142 0.433197 -0.460101 11 6 0 2.816562 -0.926029 -0.158695 12 1 0 1.973881 2.351655 -0.536628 13 1 0 3.893530 0.819570 -0.841008 14 1 0 3.657822 -1.602896 -0.299177 15 8 0 -1.798936 1.248372 0.140171 16 8 0 -1.822567 -0.817008 -1.463894 17 16 0 -2.114197 -0.390684 -0.103122 18 1 0 -0.535244 2.070085 1.494599 19 1 0 -0.846335 -2.178433 0.964400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9612072 0.7882664 0.6583071 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 344.3400832564 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003134 0.000166 -0.001038 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.769519162865E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 0.000222663 -0.001556379 0.000787057 2 6 -0.000492130 -0.000691103 -0.000124169 3 6 -0.000821364 0.000508775 -0.000033285 4 6 0.001658474 0.002106545 0.000767605 5 1 -0.000173787 0.000190721 0.000091687 6 1 0.000008045 0.000099193 -0.001125861 7 6 0.000832857 -0.000171613 0.000028206 8 6 0.000701604 0.000046499 -0.000304119 9 1 0.000257048 -0.000811841 0.000172581 10 6 -0.000209620 0.000523489 -0.000205932 11 6 -0.000514393 -0.000367852 0.000046820 12 1 -0.000248944 -0.000011755 0.000163182 13 1 0.000203026 -0.000261403 0.000148903 14 1 0.000319274 0.000170430 -0.000094090 15 8 -0.001944424 -0.005295748 -0.000800624 16 8 0.000808901 -0.000387014 -0.001694787 17 16 -0.000433467 0.004627419 0.002501132 18 1 -0.000099277 0.000150594 -0.000523324 19 1 -0.000074486 0.001131043 0.000199020 ------------------------------------------------------------------- Cartesian Forces: Max 0.005295748 RMS 0.001204596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003956016 RMS 0.000557568 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 14 15 16 17 DE= -1.25D-04 DEPred=-8.15D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 4.6209D+00 7.7116D-01 Trust test= 1.54D+00 RLast= 2.57D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00485 0.01440 0.01591 0.01620 Eigenvalues --- 0.01963 0.02032 0.02071 0.02115 0.02117 Eigenvalues --- 0.02198 0.03560 0.04589 0.05973 0.06997 Eigenvalues --- 0.07468 0.09438 0.09668 0.10723 0.12656 Eigenvalues --- 0.13408 0.15999 0.16001 0.16019 0.16481 Eigenvalues --- 0.18979 0.22000 0.22273 0.22743 0.23449 Eigenvalues --- 0.24777 0.26103 0.27812 0.29321 0.31031 Eigenvalues --- 0.32203 0.33469 0.34742 0.34810 0.34821 Eigenvalues --- 0.34906 0.36480 0.39639 0.41591 0.43678 Eigenvalues --- 0.44006 0.45621 0.48014 0.62168 0.68438 Eigenvalues --- 0.97398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.24360360D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.37882 -1.25854 -0.65069 0.65289 -0.12249 Iteration 1 RMS(Cart)= 0.03723413 RMS(Int)= 0.00178703 Iteration 2 RMS(Cart)= 0.00195725 RMS(Int)= 0.00074269 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00074268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80686 0.00017 0.00128 0.00003 0.00182 2.80867 R2 2.09305 -0.00105 -0.00452 0.00107 -0.00346 2.08959 R3 3.46629 0.00033 0.00206 -0.00197 0.00049 3.46678 R4 2.09207 -0.00112 0.00026 -0.00131 -0.00105 2.09102 R5 2.66070 0.00061 -0.00104 0.00058 -0.00047 2.66023 R6 2.65130 0.00040 0.00133 0.00070 0.00194 2.65324 R7 2.83547 -0.00038 0.00282 -0.00121 0.00135 2.83682 R8 2.64767 0.00037 0.00117 0.00046 0.00149 2.64916 R9 2.10107 -0.00073 0.00028 -0.00068 -0.00040 2.10067 R10 2.70280 0.00153 -0.00262 0.00200 -0.00121 2.70159 R11 2.10217 -0.00047 0.00366 -0.00150 0.00216 2.10433 R12 2.05711 -0.00014 -0.00009 0.00009 0.00000 2.05711 R13 2.63907 -0.00005 -0.00015 -0.00011 -0.00012 2.63895 R14 2.63982 -0.00013 0.00018 -0.00048 -0.00021 2.63960 R15 2.05912 -0.00009 -0.00015 0.00004 -0.00010 2.05902 R16 2.64304 0.00022 -0.00013 0.00042 0.00052 2.64356 R17 2.05655 0.00007 -0.00020 0.00012 -0.00008 2.05647 R18 2.05764 0.00013 -0.00039 0.00024 -0.00015 2.05748 R19 3.18747 -0.00396 -0.00062 -0.00432 -0.00526 3.18221 R20 2.75051 0.00187 0.00131 0.00075 0.00206 2.75257 A1 1.94559 0.00013 0.00092 -0.00126 -0.00069 1.94490 A2 1.89133 -0.00006 -0.00049 0.00040 -0.00017 1.89116 A3 1.96066 0.00018 -0.00028 0.00110 0.00120 1.96187 A4 1.90183 -0.00037 0.00033 -0.00275 -0.00252 1.89931 A5 1.85317 0.00004 0.00042 0.00080 0.00121 1.85438 A6 1.91040 0.00005 -0.00090 0.00162 0.00088 1.91128 A7 2.08199 -0.00028 0.00486 0.00116 0.00508 2.08707 A8 2.11050 0.00051 -0.00440 -0.00081 -0.00430 2.10620 A9 2.09029 -0.00023 -0.00036 -0.00033 -0.00067 2.08962 A10 2.10636 0.00014 0.00593 0.00578 0.01004 2.11640 A11 2.08836 0.00005 -0.00038 -0.00052 -0.00055 2.08781 A12 2.08826 -0.00018 -0.00565 -0.00522 -0.00956 2.07870 A13 1.96473 -0.00026 -0.00305 -0.00364 -0.00595 1.95878 A14 2.02314 -0.00099 0.01198 0.00136 0.00988 2.03302 A15 1.92621 0.00052 -0.00403 0.00086 -0.00237 1.92384 A16 1.80402 0.00069 0.00497 0.00320 0.00936 1.81339 A17 1.90383 -0.00003 -0.00231 0.00139 -0.00113 1.90270 A18 1.83256 0.00011 -0.00790 -0.00297 -0.00989 1.82268 A19 2.09649 -0.00024 -0.00006 -0.00084 -0.00080 2.09569 A20 2.09688 0.00002 0.00080 0.00048 0.00107 2.09795 A21 2.08980 0.00022 -0.00076 0.00038 -0.00028 2.08953 A22 2.10002 -0.00003 0.00052 0.00076 0.00097 2.10099 A23 2.09688 -0.00026 0.00022 -0.00104 -0.00066 2.09621 A24 2.08628 0.00030 -0.00074 0.00029 -0.00030 2.08598 A25 2.09413 0.00004 -0.00006 -0.00020 -0.00020 2.09393 A26 2.09085 0.00030 -0.00087 0.00096 0.00005 2.09089 A27 2.09815 -0.00034 0.00095 -0.00072 0.00019 2.09833 A28 2.09658 0.00015 -0.00055 -0.00020 -0.00064 2.09594 A29 2.08926 0.00029 -0.00041 0.00108 0.00061 2.08987 A30 2.09731 -0.00044 0.00096 -0.00086 0.00004 2.09735 A31 2.14939 0.00119 0.00310 0.00130 -0.00040 2.14899 A32 1.71339 0.00014 -0.01540 -0.00076 -0.01845 1.69494 A33 1.87382 -0.00044 0.00402 0.00193 0.00637 1.88020 A34 1.96278 -0.00011 0.00710 -0.00020 0.00706 1.96985 D1 -1.28560 0.00019 -0.01360 -0.00428 -0.01781 -1.30342 D2 1.88680 0.00018 -0.01716 -0.00536 -0.02251 1.86430 D3 0.80719 -0.00022 -0.01294 -0.00818 -0.02146 0.78573 D4 -2.30359 -0.00023 -0.01650 -0.00927 -0.02615 -2.32974 D5 2.92002 -0.00008 -0.01457 -0.00518 -0.01971 2.90032 D6 -0.19076 -0.00009 -0.01812 -0.00627 -0.02440 -0.21516 D7 -1.00977 0.00011 -0.02731 -0.00346 -0.02973 -1.03950 D8 1.02696 -0.00009 -0.02476 -0.00339 -0.02782 0.99914 D9 1.11018 0.00002 -0.02629 -0.00640 -0.03218 1.07800 D10 -3.13628 -0.00018 -0.02374 -0.00633 -0.03026 3.11664 D11 3.12979 -0.00011 -0.02609 -0.00608 -0.03165 3.09814 D12 -1.11667 -0.00031 -0.02354 -0.00601 -0.02974 -1.14640 D13 0.05617 0.00003 -0.00046 -0.00080 -0.00155 0.05461 D14 -3.10779 0.00006 -0.00566 0.00102 -0.00474 -3.11253 D15 -3.11587 0.00005 0.00298 0.00026 0.00303 -3.11285 D16 0.00335 0.00008 -0.00222 0.00208 -0.00016 0.00319 D17 -0.01554 -0.00005 0.00850 -0.00321 0.00530 -0.01024 D18 3.11990 -0.00007 0.00594 -0.00042 0.00557 3.12547 D19 -3.12618 -0.00006 0.00482 -0.00433 0.00051 -3.12567 D20 0.00927 -0.00008 0.00227 -0.00153 0.00077 0.01004 D21 -2.72278 0.00019 0.05748 0.02350 0.08157 -2.64122 D22 -0.65102 0.00017 0.07057 0.02593 0.09678 -0.55425 D23 1.42875 0.00003 0.06544 0.02364 0.08884 1.51758 D24 0.44117 0.00016 0.06262 0.02162 0.08462 0.52580 D25 2.51293 0.00015 0.07571 0.02406 0.09983 2.61276 D26 -1.69048 0.00000 0.07058 0.02176 0.09189 -1.59859 D27 -0.01304 -0.00004 0.00058 -0.00141 -0.00084 -0.01388 D28 3.12283 0.00004 -0.00079 0.00239 0.00154 3.12437 D29 3.10642 -0.00001 -0.00443 0.00053 -0.00371 3.10271 D30 -0.04089 0.00007 -0.00581 0.00433 -0.00132 -0.04222 D31 0.23069 0.00002 -0.12618 -0.04070 -0.16697 0.06372 D32 2.38872 -0.00040 -0.11908 -0.04212 -0.16136 2.22736 D33 -1.89957 -0.00011 -0.12265 -0.04044 -0.16268 -2.06225 D34 -0.01229 0.00004 -0.00067 0.00030 -0.00039 -0.01268 D35 3.13810 -0.00001 -0.00038 -0.00216 -0.00256 3.13555 D36 3.12318 0.00002 -0.00322 0.00307 -0.00013 3.12305 D37 -0.00961 -0.00003 -0.00293 0.00062 -0.00229 -0.01190 D38 0.01010 0.00000 0.00102 0.00018 0.00123 0.01133 D39 3.14012 0.00011 0.00081 0.00400 0.00481 -3.13825 D40 -3.12580 -0.00008 0.00240 -0.00359 -0.00114 -3.12694 D41 0.00422 0.00003 0.00218 0.00023 0.00244 0.00666 D42 0.00261 0.00000 -0.00098 0.00039 -0.00061 0.00200 D43 3.13536 0.00004 -0.00127 0.00286 0.00156 3.13693 D44 -3.12736 -0.00011 -0.00077 -0.00346 -0.00421 -3.13157 D45 0.00539 -0.00006 -0.00106 -0.00099 -0.00203 0.00336 D46 0.52460 -0.00010 0.10016 0.02851 0.12832 0.65292 D47 -1.44202 0.00036 0.10110 0.02678 0.12824 -1.31377 Item Value Threshold Converged? Maximum Force 0.003956 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.190510 0.001800 NO RMS Displacement 0.037127 0.001200 NO Predicted change in Energy=-7.564591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828343 -1.095696 0.706054 2 6 0 0.544550 -0.665399 0.333156 3 6 0 0.817203 0.702960 0.146166 4 6 0 -0.235448 1.746573 0.383537 5 1 0 1.354444 -2.672240 0.263933 6 1 0 -1.049140 -0.868834 1.765534 7 6 0 1.562862 -1.611567 0.135371 8 6 0 2.102961 1.106894 -0.239735 9 1 0 -0.083539 2.648452 -0.248323 10 6 0 3.115150 0.161832 -0.422580 11 6 0 2.844501 -1.197575 -0.233604 12 1 0 2.318400 2.162527 -0.402274 13 1 0 4.110690 0.486138 -0.719200 14 1 0 3.629954 -1.937309 -0.379493 15 8 0 -1.586021 1.362478 0.114784 16 8 0 -1.690918 -0.482438 -1.742295 17 16 0 -2.024136 -0.194480 -0.353869 18 1 0 -0.241356 2.050805 1.454720 19 1 0 -0.976074 -2.185664 0.585528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486285 0.000000 3 C 2.501292 1.407733 0.000000 4 C 2.921307 2.535457 1.501182 0.000000 5 H 2.728649 2.165210 3.419718 4.697656 0.000000 6 H 1.105765 2.152426 2.928502 3.067958 3.359211 7 C 2.511905 1.404035 2.431699 3.817409 1.088574 8 C 3.786617 2.428554 1.401876 2.503160 3.885334 9 H 3.934999 3.422605 2.179885 1.111625 5.535339 10 C 4.290261 2.804182 2.428343 3.793117 3.406369 11 C 3.792508 2.427798 2.804673 4.305224 2.154634 12 H 4.663304 3.418270 2.164420 2.704192 4.974738 13 H 5.378439 3.892410 3.412173 4.657643 4.305670 14 H 4.665098 3.412527 3.893443 5.393935 2.476300 15 O 2.639374 2.949458 2.492276 1.429618 4.994751 16 O 2.667308 3.055861 3.355908 3.406764 4.253753 17 S 1.834543 2.700355 3.021365 2.740595 4.235066 18 H 3.287176 3.041927 2.156281 1.113565 5.125594 19 H 1.106518 2.164993 3.428270 4.006472 2.402394 6 7 8 9 10 6 H 0.000000 7 C 3.167276 0.000000 8 C 4.226150 2.796863 0.000000 9 H 4.166450 4.583189 2.675305 0.000000 10 C 4.815748 2.421952 1.396818 4.055275 0.000000 11 C 4.389198 1.396470 2.420846 4.833793 1.398911 12 H 5.022834 3.886346 1.089584 2.455430 2.153602 13 H 5.885041 3.409118 2.155505 4.742245 1.088236 14 H 5.257062 2.155008 3.408579 5.902240 2.161775 15 O 2.827007 4.331378 3.714781 2.010729 4.881734 16 O 3.586926 3.922708 4.379175 3.823361 5.025437 17 S 2.428423 3.887679 4.328919 3.443737 5.152082 18 H 3.045228 4.290554 3.042691 1.811752 4.284695 19 H 1.769688 2.641671 4.582844 4.986042 4.823395 11 12 13 14 15 11 C 0.000000 12 H 3.405219 0.000000 13 H 2.161927 2.474475 0.000000 14 H 1.088773 4.304573 2.493913 0.000000 15 O 5.128817 4.018947 5.823747 6.191874 0.000000 16 O 4.832969 4.986594 5.970219 5.682038 2.619820 17 S 4.972352 4.941199 6.183268 5.916658 1.683953 18 H 4.787998 3.164374 5.110227 5.852899 2.019245 19 H 4.030396 5.544013 5.892030 4.712583 3.630833 16 17 18 19 16 O 0.000000 17 S 1.456599 0.000000 18 H 4.328909 3.389780 0.000000 19 H 2.971657 2.438384 4.386682 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794144 -1.101832 0.952115 2 6 0 0.512312 -0.567770 0.486288 3 6 0 0.637999 0.803459 0.193633 4 6 0 -0.504025 1.753776 0.408636 5 1 0 1.516801 -2.485645 0.516087 6 1 0 -0.993892 -0.821257 2.002874 7 6 0 1.611975 -1.421843 0.305701 8 6 0 1.859966 1.301902 -0.279238 9 1 0 -0.469267 2.617889 -0.289798 10 6 0 2.954032 0.449414 -0.444722 11 6 0 2.829514 -0.912590 -0.150793 12 1 0 1.961262 2.358918 -0.523470 13 1 0 3.899104 0.846968 -0.809477 14 1 0 3.678984 -1.580731 -0.282761 15 8 0 -1.818746 1.221144 0.230819 16 8 0 -1.811846 -0.755192 -1.488920 17 16 0 -2.116282 -0.401060 -0.109214 18 1 0 -0.497475 2.132978 1.455627 19 1 0 -0.836053 -2.206878 0.913408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9728712 0.7854089 0.6577907 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 344.3561339880 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007414 0.000167 -0.001904 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.771138397029E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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 0.000600061 -0.001784532 -0.001321309 2 6 -0.000258765 -0.001080352 0.000080080 3 6 -0.001123219 0.000160912 0.000223990 4 6 0.002180598 0.002389209 0.001013205 5 1 -0.000165483 0.000221030 0.000139967 6 1 -0.000163155 0.000350687 -0.000206714 7 6 0.000609333 0.000306042 -0.000072756 8 6 0.000749953 -0.000274606 -0.000202729 9 1 0.000181873 -0.000652818 0.000017448 10 6 -0.000408012 0.000519191 -0.000005935 11 6 -0.000740653 -0.000205551 0.000164759 12 1 -0.000221510 -0.000003438 0.000114330 13 1 0.000170002 -0.000284911 0.000011258 14 1 0.000279628 0.000162279 -0.000150428 15 8 -0.001941374 -0.004311953 -0.001434177 16 8 0.000830049 -0.000134200 -0.000831529 17 16 -0.000318564 0.003746743 0.003002180 18 1 -0.000364233 -0.000056028 -0.000788773 19 1 0.000103472 0.000932297 0.000247135 ------------------------------------------------------------------- Cartesian Forces: Max 0.004311953 RMS 0.001133832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003319659 RMS 0.000505212 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 17 18 DE= -1.62D-04 DEPred=-7.56D-05 R= 2.14D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 4.6209D+00 1.2459D+00 Trust test= 2.14D+00 RLast= 4.15D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00532 0.01449 0.01591 0.01617 Eigenvalues --- 0.01969 0.02032 0.02071 0.02115 0.02117 Eigenvalues --- 0.02206 0.03643 0.04592 0.05968 0.06977 Eigenvalues --- 0.07519 0.09489 0.09710 0.10692 0.12678 Eigenvalues --- 0.13418 0.16000 0.16005 0.16020 0.16379 Eigenvalues --- 0.19102 0.22003 0.22090 0.22812 0.23256 Eigenvalues --- 0.24720 0.26382 0.27994 0.29627 0.31166 Eigenvalues --- 0.32216 0.34168 0.34740 0.34813 0.34820 Eigenvalues --- 0.34911 0.36321 0.39678 0.41766 0.43035 Eigenvalues --- 0.43949 0.45571 0.47729 0.49144 0.63228 Eigenvalues --- 0.95979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.40870814D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.16744 -1.25092 -0.36866 0.67276 -0.22062 Iteration 1 RMS(Cart)= 0.05747750 RMS(Int)= 0.00610685 Iteration 2 RMS(Cart)= 0.00627113 RMS(Int)= 0.00152811 Iteration 3 RMS(Cart)= 0.00005616 RMS(Int)= 0.00152730 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00152730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80867 -0.00050 0.00195 -0.00151 0.00154 2.81021 R2 2.08959 -0.00009 -0.00205 0.00041 -0.00164 2.08795 R3 3.46678 -0.00018 0.00094 0.00007 0.00189 3.46867 R4 2.09102 -0.00096 -0.00162 -0.00104 -0.00267 2.08835 R5 2.66023 0.00053 -0.00073 -0.00104 -0.00204 2.65819 R6 2.65324 -0.00025 0.00187 0.00051 0.00220 2.65544 R7 2.83682 -0.00019 0.00027 0.00237 0.00184 2.83866 R8 2.64916 0.00025 0.00097 0.00263 0.00329 2.65245 R9 2.10067 -0.00051 -0.00071 -0.00041 -0.00113 2.09954 R10 2.70159 0.00162 -0.00058 0.00186 0.00010 2.70168 R11 2.10433 -0.00077 0.00116 -0.00055 0.00061 2.10494 R12 2.05711 -0.00017 -0.00003 -0.00013 -0.00016 2.05694 R13 2.63895 -0.00041 -0.00023 -0.00163 -0.00154 2.63741 R14 2.63960 -0.00043 -0.00054 -0.00121 -0.00156 2.63804 R15 2.05902 -0.00006 -0.00020 0.00020 0.00000 2.05902 R16 2.64356 -0.00008 0.00065 -0.00019 0.00097 2.64453 R17 2.05647 0.00007 0.00001 -0.00002 -0.00002 2.05645 R18 2.05748 0.00011 0.00002 -0.00007 -0.00005 2.05743 R19 3.18221 -0.00332 -0.00710 -0.00703 -0.01453 3.16768 R20 2.75257 0.00101 0.00228 0.00237 0.00465 2.75722 A1 1.94490 0.00003 -0.00113 -0.00350 -0.00525 1.93965 A2 1.89116 -0.00004 0.00123 0.00931 0.01043 1.90160 A3 1.96187 0.00012 0.00133 -0.00132 0.00066 1.96252 A4 1.89931 -0.00050 -0.00352 -0.00427 -0.00811 1.89120 A5 1.85438 0.00006 0.00119 -0.00051 0.00067 1.85505 A6 1.91128 0.00032 0.00073 -0.00010 0.00097 1.91225 A7 2.08707 -0.00027 0.00479 0.00535 0.00806 2.09513 A8 2.10620 0.00035 -0.00387 -0.00478 -0.00663 2.09956 A9 2.08962 -0.00008 -0.00080 -0.00043 -0.00122 2.08840 A10 2.11640 0.00065 0.01042 0.00929 0.01577 2.13217 A11 2.08781 -0.00020 -0.00040 -0.00149 -0.00101 2.08679 A12 2.07870 -0.00044 -0.01007 -0.00773 -0.01471 2.06399 A13 1.95878 -0.00020 -0.00646 -0.00467 -0.00955 1.94923 A14 2.03302 -0.00112 0.00811 0.00340 0.00405 2.03708 A15 1.92384 0.00072 -0.00123 0.00385 0.00441 1.92825 A16 1.81339 0.00066 0.00979 0.00194 0.01423 1.82761 A17 1.90270 0.00002 -0.00054 0.00136 0.00038 1.90308 A18 1.82268 -0.00006 -0.00971 -0.00609 -0.01350 1.80917 A19 2.09569 -0.00028 -0.00113 -0.00165 -0.00254 2.09315 A20 2.09795 0.00008 0.00112 0.00158 0.00222 2.10018 A21 2.08953 0.00020 0.00002 0.00005 0.00031 2.08984 A22 2.10099 0.00004 0.00110 0.00139 0.00175 2.10274 A23 2.09621 -0.00026 -0.00119 -0.00119 -0.00201 2.09421 A24 2.08598 0.00022 0.00010 -0.00021 0.00026 2.08624 A25 2.09393 0.00002 -0.00031 -0.00063 -0.00084 2.09309 A26 2.09089 0.00032 0.00052 0.00151 0.00197 2.09287 A27 2.09833 -0.00034 -0.00017 -0.00089 -0.00111 2.09722 A28 2.09594 0.00014 -0.00072 -0.00037 -0.00086 2.09508 A29 2.08987 0.00027 0.00111 0.00129 0.00229 2.09215 A30 2.09735 -0.00041 -0.00038 -0.00092 -0.00142 2.09594 A31 2.14899 0.00066 -0.00011 0.00368 -0.00583 2.14316 A32 1.69494 0.00082 -0.01866 0.00021 -0.02266 1.67228 A33 1.88020 -0.00099 0.00449 -0.00140 0.00360 1.88380 A34 1.96985 -0.00041 0.00750 -0.00396 0.00380 1.97365 D1 -1.30342 0.00012 -0.01870 -0.02270 -0.04133 -1.34474 D2 1.86430 0.00016 -0.02348 -0.02901 -0.05257 1.81173 D3 0.78573 -0.00051 -0.02295 -0.02412 -0.04785 0.73788 D4 -2.32974 -0.00047 -0.02772 -0.03042 -0.05910 -2.38884 D5 2.90032 -0.00006 -0.02035 -0.01874 -0.03901 2.86131 D6 -0.21516 -0.00002 -0.02512 -0.02504 -0.05025 -0.26540 D7 -1.03950 0.00040 -0.02563 0.01279 -0.01089 -1.05040 D8 0.99914 0.00000 -0.02396 0.00814 -0.01516 0.98398 D9 1.07800 0.00011 -0.02836 0.01160 -0.01587 1.06213 D10 3.11664 -0.00029 -0.02669 0.00695 -0.02014 3.09650 D11 3.09814 0.00008 -0.02850 0.00855 -0.01905 3.07909 D12 -1.14640 -0.00032 -0.02683 0.00390 -0.02331 -1.16972 D13 0.05461 -0.00008 -0.00202 -0.00758 -0.01042 0.04419 D14 -3.11253 0.00006 -0.00427 -0.00397 -0.00859 -3.12112 D15 -3.11285 -0.00011 0.00266 -0.00141 0.00066 -3.11219 D16 0.00319 0.00003 0.00041 0.00221 0.00249 0.00569 D17 -0.01024 -0.00008 0.00365 0.00504 0.00877 -0.00146 D18 3.12547 -0.00009 0.00542 0.00183 0.00742 3.13290 D19 -3.12567 -0.00005 -0.00123 -0.00136 -0.00256 -3.12823 D20 0.01004 -0.00005 0.00055 -0.00457 -0.00391 0.00613 D21 -2.64122 0.00036 0.08309 0.05748 0.14177 -2.49944 D22 -0.55425 0.00025 0.09720 0.05890 0.15628 -0.39797 D23 1.51758 -0.00004 0.08911 0.05622 0.14472 1.66230 D24 0.52580 0.00022 0.08520 0.05379 0.13977 0.66557 D25 2.61276 0.00010 0.09931 0.05522 0.15428 2.76705 D26 -1.59859 -0.00019 0.09122 0.05253 0.14272 -1.45587 D27 -0.01388 -0.00001 -0.00134 0.00105 -0.00026 -0.01414 D28 3.12437 -0.00002 0.00176 -0.00165 0.00006 3.12443 D29 3.10271 0.00015 -0.00326 0.00483 0.00195 3.10466 D30 -0.04222 0.00013 -0.00015 0.00214 0.00226 -0.03996 D31 0.06372 0.00013 -0.16419 -0.07289 -0.23684 -0.17311 D32 2.22736 -0.00033 -0.15991 -0.07523 -0.23551 1.99185 D33 -2.06225 -0.00007 -0.16036 -0.07532 -0.23485 -2.29710 D34 -0.01268 0.00004 -0.00058 0.00366 0.00306 -0.00961 D35 3.13555 0.00004 -0.00285 0.00439 0.00150 3.13704 D36 3.12305 0.00003 0.00119 0.00045 0.00171 3.12476 D37 -0.01190 0.00003 -0.00108 0.00118 0.00014 -0.01177 D38 0.01133 -0.00001 0.00132 -0.00197 -0.00060 0.01073 D39 -3.13825 0.00000 0.00532 -0.00262 0.00268 -3.13557 D40 -3.12694 0.00001 -0.00176 0.00071 -0.00091 -3.12785 D41 0.00666 0.00001 0.00224 0.00006 0.00237 0.00903 D42 0.00200 -0.00001 -0.00036 -0.00039 -0.00081 0.00119 D43 3.13693 -0.00001 0.00194 -0.00111 0.00078 3.13771 D44 -3.13157 -0.00002 -0.00438 0.00025 -0.00411 -3.13568 D45 0.00336 -0.00002 -0.00209 -0.00047 -0.00252 0.00084 D46 0.65292 -0.00047 0.12359 0.03671 0.15920 0.81212 D47 -1.31377 0.00036 0.12564 0.03941 0.16547 -1.14830 Item Value Threshold Converged? Maximum Force 0.003320 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.273666 0.001800 NO RMS Displacement 0.060869 0.001200 NO Predicted change in Energy=-9.526818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829017 -1.122778 0.683734 2 6 0 0.541599 -0.675271 0.319569 3 6 0 0.810818 0.693543 0.139160 4 6 0 -0.235131 1.749644 0.356206 5 1 0 1.362780 -2.677281 0.262651 6 1 0 -1.036535 -0.940432 1.753539 7 6 0 1.569215 -1.616031 0.136399 8 6 0 2.102083 1.102793 -0.228652 9 1 0 -0.140570 2.578061 -0.378074 10 6 0 3.120799 0.163686 -0.399216 11 6 0 2.853318 -1.197602 -0.215526 12 1 0 2.314268 2.159890 -0.385868 13 1 0 4.119979 0.491697 -0.679015 14 1 0 3.644949 -1.932603 -0.351399 15 8 0 -1.599234 1.332699 0.259602 16 8 0 -1.728177 -0.375700 -1.720587 17 16 0 -2.048598 -0.178068 -0.310933 18 1 0 -0.159923 2.166780 1.386295 19 1 0 -0.976883 -2.205567 0.519527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487100 0.000000 3 C 2.506919 1.406655 0.000000 4 C 2.951404 2.546539 1.502154 0.000000 5 H 2.719883 2.164630 3.417948 4.707413 0.000000 6 H 1.104896 2.148741 2.947679 3.135490 3.316038 7 C 2.508863 1.405197 2.430907 3.825147 1.088488 8 C 3.791697 2.428408 1.403615 2.494603 3.882899 9 H 3.911215 3.396502 2.173494 1.111028 5.503563 10 C 4.292880 2.805846 2.430351 3.787901 3.405846 11 C 3.791288 2.429651 2.806072 4.307164 2.154021 12 H 4.669069 3.417329 2.164761 2.686710 4.972337 13 H 5.381094 3.894071 3.414776 4.649849 4.304799 14 H 4.663013 3.414948 3.894816 5.395801 2.477882 15 O 2.608159 2.935763 2.496273 1.429669 4.985326 16 O 2.673458 3.066571 3.323919 3.325559 4.334111 17 S 1.835543 2.711801 3.023004 2.729434 4.267618 18 H 3.429646 3.115652 2.160581 1.113886 5.200589 19 H 1.105106 2.165081 3.427156 4.027476 2.400525 6 7 8 9 10 6 H 0.000000 7 C 3.140304 0.000000 8 C 4.237308 2.794497 0.000000 9 H 4.210264 4.558339 2.688538 0.000000 10 C 4.810079 2.421092 1.395992 4.057854 0.000000 11 C 4.367415 1.395656 2.419988 4.821350 1.399426 12 H 5.041522 3.883999 1.089585 2.490212 2.153022 13 H 5.878601 3.407904 2.155961 4.753499 1.088228 14 H 5.227950 2.155652 3.407217 5.888714 2.161353 15 O 2.777698 4.330042 3.740455 2.021202 4.907071 16 O 3.587038 3.982414 4.368376 3.612138 5.054654 17 S 2.422296 3.918727 4.344598 3.352809 5.181434 18 H 3.249321 4.343020 2.976037 1.811773 4.238345 19 H 1.768307 2.641393 4.580944 4.938441 4.821664 11 12 13 14 15 11 C 0.000000 12 H 3.404754 0.000000 13 H 2.161708 2.475762 0.000000 14 H 1.088746 4.303534 2.492031 0.000000 15 O 5.143287 4.051712 5.856422 6.207816 0.000000 16 O 4.891915 4.955003 6.003181 5.759263 2.618473 17 S 5.007728 4.950380 6.215739 5.957895 1.676262 18 H 4.792131 3.043391 5.038747 5.856755 2.009165 19 H 4.028242 5.541537 5.889799 4.711088 3.601973 16 17 18 19 16 O 0.000000 17 S 1.459058 0.000000 18 H 4.310028 3.456297 0.000000 19 H 2.988472 2.439055 4.531681 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783453 -1.152919 0.894089 2 6 0 0.518372 -0.587263 0.450521 3 6 0 0.633237 0.788583 0.181206 4 6 0 -0.511947 1.740429 0.378716 5 1 0 1.546886 -2.491766 0.476033 6 1 0 -0.973346 -0.928072 1.959069 7 6 0 1.634121 -1.424469 0.280910 8 6 0 1.860188 1.307715 -0.260641 9 1 0 -0.531315 2.527583 -0.405118 10 6 0 2.967338 0.471991 -0.417419 11 6 0 2.853504 -0.896002 -0.145332 12 1 0 1.952543 2.369595 -0.486643 13 1 0 3.915699 0.885240 -0.755169 14 1 0 3.714305 -1.550832 -0.270183 15 8 0 -1.826013 1.177527 0.360627 16 8 0 -1.837508 -0.653207 -1.511452 17 16 0 -2.129842 -0.404186 -0.103837 18 1 0 -0.447379 2.225552 1.379330 19 1 0 -0.819913 -2.253268 0.798368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0004514 0.7775871 0.6535703 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 344.2960688226 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.013129 -0.001424 -0.001330 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.772931667643E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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 0.000285294 -0.001637578 -0.002663806 2 6 -0.000480892 -0.001095650 0.000322242 3 6 -0.000594216 0.000310544 0.000740363 4 6 0.001897805 0.002051323 0.000266815 5 1 -0.000084179 0.000114256 0.000169077 6 1 -0.000264564 0.000392959 0.000618472 7 6 0.000256385 0.000308035 -0.000379567 8 6 0.000404043 -0.000421172 -0.000158868 9 1 0.000102368 -0.000235913 -0.000211161 10 6 -0.000457514 0.000414077 0.000126484 11 6 -0.000610721 -0.000055006 0.000199569 12 1 -0.000122198 -0.000016118 0.000130970 13 1 0.000080281 -0.000173587 -0.000088687 14 1 0.000155235 0.000069014 -0.000102629 15 8 -0.001372455 -0.000324126 -0.000809894 16 8 0.000403202 0.000206187 0.000506031 17 16 0.000699361 0.000175466 0.002033380 18 1 -0.000520838 -0.000420602 -0.000788135 19 1 0.000223604 0.000337892 0.000089344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663806 RMS 0.000745047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001808732 RMS 0.000441267 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 18 19 DE= -1.79D-04 DEPred=-9.53D-05 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 4.6209D+00 1.8184D+00 Trust test= 1.88D+00 RLast= 6.06D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00542 0.01460 0.01584 0.01606 Eigenvalues --- 0.01971 0.02031 0.02076 0.02115 0.02118 Eigenvalues --- 0.02207 0.03719 0.04570 0.05928 0.06885 Eigenvalues --- 0.07449 0.09574 0.09843 0.10695 0.12580 Eigenvalues --- 0.13273 0.16000 0.16003 0.16020 0.16268 Eigenvalues --- 0.19392 0.21719 0.22004 0.22776 0.23481 Eigenvalues --- 0.24684 0.26030 0.28042 0.29672 0.31151 Eigenvalues --- 0.32433 0.33260 0.34783 0.34818 0.34826 Eigenvalues --- 0.34906 0.36890 0.39626 0.41476 0.43832 Eigenvalues --- 0.44100 0.45171 0.45757 0.52015 0.63001 Eigenvalues --- 0.96853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.16806180D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.68317 -3.84012 1.08069 2.67916 -1.60291 Iteration 1 RMS(Cart)= 0.05174129 RMS(Int)= 0.00239678 Iteration 2 RMS(Cart)= 0.00210924 RMS(Int)= 0.00169244 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00169244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00169244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81021 -0.00093 -0.00178 0.00189 -0.00126 2.80895 R2 2.08795 0.00071 0.00505 -0.00136 0.00369 2.09164 R3 3.46867 -0.00100 -0.00401 -0.00266 -0.00709 3.46159 R4 2.08835 -0.00037 0.00068 -0.00232 -0.00164 2.08671 R5 2.65819 0.00101 -0.00158 0.00098 -0.00097 2.65722 R6 2.65544 -0.00041 -0.00084 0.00268 0.00199 2.65743 R7 2.83866 0.00020 0.00284 -0.00172 0.00158 2.84024 R8 2.65245 -0.00008 0.00358 -0.00193 0.00194 2.65439 R9 2.09954 -0.00003 0.00112 -0.00127 -0.00014 2.09940 R10 2.70168 0.00111 0.00005 0.00122 0.00263 2.70431 R11 2.10494 -0.00092 -0.00153 -0.00240 -0.00393 2.10101 R12 2.05694 -0.00008 0.00021 -0.00006 0.00016 2.05710 R13 2.63741 -0.00051 -0.00144 -0.00038 -0.00211 2.63529 R14 2.63804 -0.00052 -0.00088 -0.00137 -0.00240 2.63564 R15 2.05902 -0.00006 0.00085 -0.00082 0.00003 2.05904 R16 2.64453 -0.00015 0.00008 0.00096 0.00058 2.64511 R17 2.05645 0.00004 -0.00005 0.00016 0.00011 2.05656 R18 2.05743 0.00008 -0.00022 0.00051 0.00029 2.05773 R19 3.16768 -0.00025 -0.00291 -0.00067 -0.00278 3.16490 R20 2.75722 -0.00043 0.00091 0.00226 0.00318 2.76040 A1 1.93965 0.00009 -0.00715 -0.00047 -0.00620 1.93346 A2 1.90160 -0.00056 0.01385 0.00523 0.01814 1.91974 A3 1.96252 0.00016 -0.00313 0.00050 -0.00358 1.95894 A4 1.89120 -0.00036 -0.00452 -0.00334 -0.00740 1.88380 A5 1.85505 0.00003 -0.00175 0.00056 -0.00134 1.85371 A6 1.91225 0.00065 0.00221 -0.00285 -0.00051 1.91174 A7 2.09513 0.00014 0.00314 0.00555 0.01013 2.10526 A8 2.09956 -0.00012 -0.00340 -0.00394 -0.00889 2.09067 A9 2.08840 -0.00002 0.00024 -0.00152 -0.00114 2.08725 A10 2.13217 0.00110 0.00618 0.00757 0.01703 2.14920 A11 2.08679 -0.00040 -0.00158 0.00034 -0.00199 2.08481 A12 2.06399 -0.00069 -0.00440 -0.00775 -0.01483 2.04915 A13 1.94923 -0.00013 -0.00171 -0.00610 -0.00967 1.93956 A14 2.03708 -0.00091 -0.00767 -0.00039 -0.00069 2.03639 A15 1.92825 0.00066 0.00801 0.00131 0.00781 1.93606 A16 1.82761 0.00060 0.00332 0.00706 0.00861 1.83622 A17 1.90308 0.00010 0.00213 0.00160 0.00416 1.90724 A18 1.80917 -0.00030 -0.00382 -0.00288 -0.00973 1.79944 A19 2.09315 -0.00017 -0.00096 -0.00134 -0.00248 2.09067 A20 2.10018 0.00005 0.00141 0.00056 0.00231 2.10249 A21 2.08984 0.00012 -0.00047 0.00084 0.00019 2.09003 A22 2.10274 0.00015 0.00100 0.00119 0.00282 2.10555 A23 2.09421 -0.00022 0.00021 -0.00310 -0.00320 2.09100 A24 2.08624 0.00007 -0.00123 0.00193 0.00039 2.08663 A25 2.09309 0.00009 -0.00081 -0.00004 -0.00097 2.09212 A26 2.09287 0.00015 0.00124 0.00126 0.00257 2.09543 A27 2.09722 -0.00024 -0.00048 -0.00119 -0.00160 2.09563 A28 2.09508 0.00012 -0.00017 -0.00059 -0.00103 2.09406 A29 2.09215 0.00012 0.00038 0.00199 0.00252 2.09467 A30 2.09594 -0.00024 -0.00024 -0.00139 -0.00149 2.09445 A31 2.14316 -0.00059 -0.01500 -0.00033 -0.00395 2.13921 A32 1.67228 0.00181 0.00557 0.00120 0.01113 1.68341 A33 1.88380 -0.00102 0.00056 0.00001 -0.00019 1.88361 A34 1.97365 -0.00081 -0.01314 -0.00734 -0.02010 1.95355 D1 -1.34474 0.00002 -0.03297 -0.01661 -0.05008 -1.39482 D2 1.81173 0.00016 -0.03816 -0.02356 -0.06143 1.75029 D3 0.73788 -0.00073 -0.03405 -0.01770 -0.05152 0.68636 D4 -2.38884 -0.00059 -0.03924 -0.02465 -0.06287 -2.45171 D5 2.86131 -0.00019 -0.02369 -0.01733 -0.04180 2.81951 D6 -0.26540 -0.00005 -0.02888 -0.02428 -0.05315 -0.31856 D7 -1.05040 0.00052 0.03347 0.01442 0.04495 -1.00544 D8 0.98398 0.00012 0.02184 0.00694 0.02764 1.01162 D9 1.06213 0.00009 0.03035 0.01495 0.04370 1.10583 D10 3.09650 -0.00032 0.01872 0.00747 0.02639 3.12289 D11 3.07909 0.00027 0.02697 0.01223 0.03778 3.11687 D12 -1.16972 -0.00013 0.01534 0.00475 0.02047 -1.14925 D13 0.04419 -0.00023 -0.01124 -0.01510 -0.02514 0.01905 D14 -3.12112 0.00010 -0.00245 -0.00711 -0.00839 -3.12951 D15 -3.11219 -0.00037 -0.00607 -0.00821 -0.01387 -3.12606 D16 0.00569 -0.00004 0.00272 -0.00022 0.00287 0.00856 D17 -0.00146 -0.00015 0.00260 0.00032 0.00228 0.00081 D18 3.13290 -0.00008 -0.00184 0.01042 0.00766 3.14056 D19 -3.12823 -0.00001 -0.00249 -0.00667 -0.00906 -3.13729 D20 0.00613 0.00006 -0.00693 0.00344 -0.00367 0.00245 D21 -2.49944 0.00051 0.05949 0.05352 0.11247 -2.38698 D22 -0.39797 0.00054 0.05642 0.05778 0.11567 -0.28229 D23 1.66230 0.00001 0.05242 0.05473 0.10839 1.77069 D24 0.66557 0.00018 0.05074 0.04552 0.09589 0.76145 D25 2.76705 0.00021 0.04766 0.04979 0.09909 2.86614 D26 -1.45587 -0.00032 0.04366 0.04674 0.09180 -1.36407 D27 -0.01414 0.00000 0.00288 -0.00322 -0.00064 -0.01478 D28 3.12443 -0.00005 -0.00311 0.00557 0.00244 3.12687 D29 3.10466 0.00034 0.01158 0.00467 0.01558 3.12024 D30 -0.03996 0.00029 0.00559 0.01346 0.01866 -0.02130 D31 -0.17311 0.00025 -0.05482 -0.06304 -0.11760 -0.29071 D32 1.99185 -0.00004 -0.05943 -0.06567 -0.12386 1.86799 D33 -2.29710 0.00019 -0.05758 -0.06233 -0.11989 -2.41699 D34 -0.00961 -0.00003 0.00550 -0.00324 0.00217 -0.00745 D35 3.13704 0.00001 0.00774 -0.00681 0.00102 3.13806 D36 3.12476 0.00003 0.00106 0.00684 0.00754 3.13230 D37 -0.01177 0.00007 0.00330 0.00326 0.00639 -0.00538 D38 0.01073 0.00003 -0.00433 0.00344 -0.00087 0.00986 D39 -3.13557 -0.00005 -0.00833 0.00822 0.00001 -3.13556 D40 -3.12785 0.00008 0.00162 -0.00530 -0.00394 -3.13179 D41 0.00903 0.00000 -0.00238 -0.00052 -0.00306 0.00597 D42 0.00119 -0.00001 0.00013 -0.00020 0.00012 0.00131 D43 3.13771 -0.00005 -0.00213 0.00340 0.00128 3.13899 D44 -3.13568 0.00007 0.00415 -0.00499 -0.00077 -3.13645 D45 0.00084 0.00003 0.00189 -0.00140 0.00039 0.00123 D46 0.81212 -0.00040 0.01123 0.02973 0.04192 0.85404 D47 -1.14830 0.00006 0.01202 0.03121 0.04241 -1.10589 Item Value Threshold Converged? Maximum Force 0.001809 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.195466 0.001800 NO RMS Displacement 0.051620 0.001200 NO Predicted change in Energy=-1.053871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825697 -1.146870 0.661719 2 6 0 0.540615 -0.681107 0.307115 3 6 0 0.809222 0.688876 0.139100 4 6 0 -0.230137 1.758693 0.324033 5 1 0 1.369563 -2.679594 0.258745 6 1 0 -1.014127 -1.022316 1.745274 7 6 0 1.574887 -1.617935 0.133402 8 6 0 2.105899 1.100644 -0.210322 9 1 0 -0.167705 2.521199 -0.481510 10 6 0 3.128485 0.166396 -0.373856 11 6 0 2.861650 -1.196695 -0.200560 12 1 0 2.317179 2.159663 -0.355465 13 1 0 4.131025 0.496371 -0.639183 14 1 0 3.657822 -1.928159 -0.330088 15 8 0 -1.596263 1.332601 0.332544 16 8 0 -1.812807 -0.307851 -1.674462 17 16 0 -2.077478 -0.163947 -0.245127 18 1 0 -0.115535 2.257334 1.311119 19 1 0 -0.970855 -2.219844 0.444933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486435 0.000000 3 C 2.513176 1.406141 0.000000 4 C 2.985133 2.558704 1.502989 0.000000 5 H 2.707545 2.164127 3.416853 4.718230 0.000000 6 H 1.106848 2.145215 2.971965 3.220027 3.261644 7 C 2.502764 1.406251 2.430566 3.833545 1.088572 8 C 3.795528 2.427446 1.404643 2.485082 3.879744 9 H 3.898033 3.373190 2.167246 1.110952 5.473520 10 C 4.293325 2.806965 2.432095 3.781904 3.404944 11 C 3.787154 2.431207 2.807705 4.309137 2.153200 12 H 4.673917 3.415431 2.163734 2.666705 4.969269 13 H 5.381606 3.895251 3.417185 4.641225 4.303336 14 H 4.657901 3.417331 3.896605 5.397868 2.479416 15 O 2.617232 2.936310 2.497631 1.431058 4.989918 16 O 2.671344 3.099123 3.340286 3.281681 4.414741 17 S 1.831792 2.725223 3.034465 2.726381 4.297030 18 H 3.537606 3.173798 2.165378 1.111807 5.261774 19 H 1.104237 2.161307 3.423866 4.048708 2.392404 6 7 8 9 10 6 H 0.000000 7 C 3.107393 0.000000 8 C 4.250398 2.791199 0.000000 9 H 4.269836 4.532899 2.694587 0.000000 10 C 4.802602 2.419672 1.394720 4.052352 0.000000 11 C 4.340315 1.394536 2.418476 4.804026 1.399732 12 H 5.063171 3.880752 1.089599 2.514209 2.152131 13 H 5.870659 3.406027 2.156432 4.754353 1.088287 14 H 5.191801 2.156312 3.405357 5.869785 2.160851 15 O 2.807191 4.336071 3.748935 2.028849 4.917548 16 O 3.583706 4.057236 4.414049 3.483248 5.131555 17 S 2.414376 3.949321 4.370475 3.303501 5.218021 18 H 3.428128 4.388878 2.930441 1.812696 4.211273 19 H 1.768286 2.634417 4.573994 4.897023 4.813434 11 12 13 14 15 11 C 0.000000 12 H 3.403761 0.000000 13 H 2.161059 2.477311 0.000000 14 H 1.088902 4.302123 2.489540 0.000000 15 O 5.153109 4.058623 5.869017 6.219088 0.000000 16 O 4.981263 4.988503 6.086683 5.861785 2.601163 17 S 5.046142 4.972359 6.255942 6.001111 1.674792 18 H 4.804073 2.950447 4.993789 5.869424 2.001324 19 H 4.018904 5.534608 5.880673 4.702169 3.608827 16 17 18 19 16 O 0.000000 17 S 1.460739 0.000000 18 H 4.286560 3.483350 0.000000 19 H 2.975977 2.434648 4.639717 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769221 -1.198313 0.833134 2 6 0 0.526989 -0.604732 0.412433 3 6 0 0.638753 0.776750 0.175268 4 6 0 -0.505936 1.735325 0.347887 5 1 0 1.568421 -2.501763 0.424173 6 1 0 -0.938938 -1.043601 1.915895 7 6 0 1.652359 -1.431268 0.245331 8 6 0 1.871849 1.309423 -0.235531 9 1 0 -0.550714 2.461010 -0.492107 10 6 0 2.985617 0.484666 -0.392189 11 6 0 2.875010 -0.889531 -0.150114 12 1 0 1.961424 2.377001 -0.434228 13 1 0 3.937863 0.908268 -0.705488 14 1 0 3.742558 -1.535822 -0.274106 15 8 0 -1.816265 1.164730 0.421275 16 8 0 -1.909180 -0.582924 -1.503074 17 16 0 -2.146826 -0.400839 -0.073344 18 1 0 -0.418385 2.289728 1.307619 19 1 0 -0.801978 -2.289769 0.668842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0254718 0.7689420 0.6451017 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9854046315 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.009702 -0.003123 0.000639 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.774969074004E-01 A.U. after 17 cycles NFock= 16 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 -0.000446520 -0.000318976 -0.000809396 2 6 -0.000118577 -0.000057849 0.000261380 3 6 -0.000496994 0.000033868 0.000197316 4 6 0.000027003 0.000053769 -0.000761607 5 1 -0.000051515 0.000028998 -0.000085793 6 1 -0.000032331 0.000125475 0.000360915 7 6 0.000067185 0.000133328 -0.000005569 8 6 0.000518172 -0.000006969 0.000145984 9 1 -0.000197885 0.000073912 -0.000190099 10 6 -0.000064824 0.000139647 0.000056319 11 6 -0.000206920 -0.000079863 0.000061920 12 1 0.000064858 0.000054720 -0.000027991 13 1 0.000012907 -0.000004925 -0.000084164 14 1 -0.000022218 -0.000001954 -0.000062341 15 8 0.000062566 0.000581127 0.000871575 16 8 0.000021874 -0.000343006 0.000825839 17 16 0.001042227 0.000084703 -0.000531872 18 1 -0.000147040 -0.000172020 -0.000047066 19 1 -0.000031971 -0.000323983 -0.000175353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042227 RMS 0.000325280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784510 RMS 0.000224585 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 19 20 DE= -2.04D-04 DEPred=-1.05D-05 R= 1.93D+01 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 4.6209D+00 1.1265D+00 Trust test= 1.93D+01 RLast= 3.76D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00481 0.01364 0.01565 0.01628 Eigenvalues --- 0.01960 0.02035 0.02080 0.02115 0.02117 Eigenvalues --- 0.02211 0.03877 0.04542 0.05746 0.06688 Eigenvalues --- 0.07247 0.09686 0.09921 0.10889 0.12608 Eigenvalues --- 0.13347 0.15992 0.16003 0.16022 0.16239 Eigenvalues --- 0.18707 0.20034 0.21636 0.22008 0.22846 Eigenvalues --- 0.24052 0.24765 0.27842 0.29175 0.30912 Eigenvalues --- 0.31896 0.33454 0.34702 0.34808 0.34826 Eigenvalues --- 0.34906 0.36066 0.39643 0.41436 0.43138 Eigenvalues --- 0.43963 0.45662 0.46954 0.48917 0.63059 Eigenvalues --- 0.95538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.80669041D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.28290 -0.69752 -0.96870 2.60577 -2.22245 Iteration 1 RMS(Cart)= 0.09188755 RMS(Int)= 0.08686969 Iteration 2 RMS(Cart)= 0.06696260 RMS(Int)= 0.02825963 Iteration 3 RMS(Cart)= 0.02494672 RMS(Int)= 0.01422641 Iteration 4 RMS(Cart)= 0.00108476 RMS(Int)= 0.01419781 Iteration 5 RMS(Cart)= 0.00001870 RMS(Int)= 0.01419781 Iteration 6 RMS(Cart)= 0.00000057 RMS(Int)= 0.01419781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80895 -0.00015 0.00136 0.00037 0.01479 2.82374 R2 2.09164 0.00037 0.00046 0.00424 0.00470 2.09633 R3 3.46159 -0.00075 -0.00613 -0.01221 -0.00845 3.45314 R4 2.08671 0.00035 -0.00008 0.00000 -0.00008 2.08663 R5 2.65722 0.00033 -0.00564 0.00275 -0.00537 2.65185 R6 2.65743 -0.00019 0.00537 0.00024 0.00392 2.66135 R7 2.84024 0.00005 0.00387 0.00157 -0.00455 2.83569 R8 2.65439 0.00046 0.00410 0.00493 0.00566 2.66005 R9 2.09940 0.00018 0.00081 0.00047 0.00128 2.10067 R10 2.70431 -0.00038 -0.00209 -0.00093 -0.01563 2.68868 R11 2.10101 -0.00013 0.00199 -0.00325 -0.00126 2.09975 R12 2.05710 -0.00003 0.00050 -0.00020 0.00030 2.05740 R13 2.63529 -0.00018 -0.00331 -0.00058 -0.00049 2.63480 R14 2.63564 -0.00014 -0.00356 -0.00064 -0.00249 2.63315 R15 2.05904 0.00007 0.00002 0.00065 0.00066 2.05971 R16 2.64511 0.00005 0.00040 0.00143 0.00696 2.65208 R17 2.05656 0.00003 -0.00036 0.00060 0.00025 2.05681 R18 2.05773 -0.00001 -0.00053 0.00048 -0.00005 2.05767 R19 3.16490 0.00036 -0.00528 -0.00321 -0.01351 3.15139 R20 2.76040 -0.00077 0.00585 -0.00026 0.00559 2.76599 A1 1.93346 0.00006 -0.00845 -0.00578 -0.01705 1.91641 A2 1.91974 -0.00056 0.02910 0.00074 0.02352 1.94326 A3 1.95894 0.00020 -0.00752 0.00330 0.00171 1.96065 A4 1.88380 0.00007 -0.01054 -0.00596 -0.01658 1.86722 A5 1.85371 0.00001 -0.00172 0.00319 0.00071 1.85442 A6 1.91174 0.00024 -0.00223 0.00427 0.00574 1.91748 A7 2.10526 0.00019 0.02536 0.00479 0.01173 2.11699 A8 2.09067 -0.00018 -0.02242 -0.00409 -0.00773 2.08294 A9 2.08725 -0.00001 -0.00262 -0.00071 -0.00418 2.08308 A10 2.14920 0.00019 0.03815 0.01191 0.00824 2.15744 A11 2.08481 -0.00015 -0.00309 -0.00195 0.00464 2.08945 A12 2.04915 -0.00004 -0.03488 -0.00994 -0.01294 2.03621 A13 1.93956 0.00016 -0.02247 -0.00194 -0.01487 1.92469 A14 2.03639 -0.00003 0.02344 -0.00678 -0.05419 1.98219 A15 1.93606 0.00003 0.00277 0.00487 0.02975 1.96581 A16 1.83622 -0.00005 0.02483 0.01010 0.05661 1.89283 A17 1.90724 0.00007 0.00184 0.00522 0.00319 1.91043 A18 1.79944 -0.00021 -0.02995 -0.01113 -0.01759 1.78185 A19 2.09067 -0.00008 -0.00311 -0.00291 -0.00380 2.08687 A20 2.10249 0.00009 0.00522 0.00199 0.00277 2.10526 A21 2.09003 -0.00001 -0.00209 0.00091 0.00104 2.09106 A22 2.10555 -0.00002 0.00534 0.00155 -0.00091 2.10464 A23 2.09100 0.00007 -0.00344 -0.00136 -0.00090 2.09010 A24 2.08663 -0.00005 -0.00190 -0.00019 0.00181 2.08844 A25 2.09212 0.00000 -0.00181 -0.00080 -0.00177 2.09035 A26 2.09543 0.00001 0.00129 0.00250 0.00336 2.09880 A27 2.09563 -0.00001 0.00054 -0.00171 -0.00159 2.09403 A28 2.09406 0.00009 -0.00305 0.00004 -0.00047 2.09358 A29 2.09467 -0.00005 0.00216 0.00208 0.00297 2.09764 A30 2.09445 -0.00004 0.00090 -0.00212 -0.00249 2.09196 A31 2.13921 -0.00059 -0.00330 -0.01976 -0.09923 2.03998 A32 1.68341 0.00078 -0.01997 -0.00061 -0.06090 1.62251 A33 1.88361 -0.00055 0.00498 0.00005 0.00329 1.88690 A34 1.95355 0.00014 -0.00559 0.00007 -0.00110 1.95245 D1 -1.39482 -0.00001 -0.10936 -0.02646 -0.13412 -1.52894 D2 1.75029 0.00011 -0.13368 -0.02460 -0.15810 1.59219 D3 0.68636 -0.00024 -0.10908 -0.03703 -0.15069 0.53567 D4 -2.45171 -0.00012 -0.13339 -0.03516 -0.17468 -2.62638 D5 2.81951 -0.00020 -0.09641 -0.02877 -0.12478 2.69473 D6 -0.31856 -0.00007 -0.12072 -0.02690 -0.14876 -0.46732 D7 -1.00544 -0.00003 0.01274 0.00173 0.02922 -0.97622 D8 1.01162 0.00029 -0.00011 0.00157 0.00467 1.01629 D9 1.10583 -0.00024 0.01338 -0.00856 0.01191 1.11774 D10 3.12289 0.00008 0.00053 -0.00873 -0.01264 3.11025 D11 3.11687 -0.00007 0.00433 -0.00579 0.00671 3.12358 D12 -1.14925 0.00025 -0.00851 -0.00596 -0.01784 -1.16709 D13 0.01905 -0.00007 -0.03862 -0.01007 -0.05406 -0.03501 D14 -3.12951 0.00001 -0.02330 -0.00633 -0.03243 3.12125 D15 -3.12606 -0.00020 -0.01469 -0.01194 -0.03008 3.12704 D16 0.00856 -0.00011 0.00063 -0.00820 -0.00845 0.00011 D17 0.00081 0.00000 0.01856 0.00150 0.02099 0.02180 D18 3.14056 -0.00007 0.02332 -0.00221 0.02268 -3.11995 D19 -3.13729 0.00012 -0.00595 0.00334 -0.00256 -3.13985 D20 0.00245 0.00006 -0.00119 -0.00037 -0.00086 0.00159 D21 -2.38698 0.00021 0.29873 0.09384 0.40368 -1.98330 D22 -0.28229 0.00026 0.33120 0.10078 0.42758 0.14528 D23 1.77069 -0.00001 0.31043 0.08515 0.38937 2.16005 D24 0.76145 0.00013 0.28345 0.09015 0.38259 1.14405 D25 2.86614 0.00017 0.31592 0.09709 0.40649 -3.01056 D26 -1.36407 -0.00010 0.29515 0.08146 0.36828 -0.99579 D27 -0.01478 0.00009 -0.00029 0.01064 0.01084 -0.00394 D28 3.12687 -0.00001 0.00337 0.00647 0.00967 3.13654 D29 3.12024 0.00017 0.01477 0.01424 0.03108 -3.13187 D30 -0.02130 0.00008 0.01843 0.01007 0.02991 0.00861 D31 -0.29071 -0.00005 -0.45613 -0.13802 -0.57584 -0.86655 D32 1.86799 0.00010 -0.45203 -0.13711 -0.58835 1.27964 D33 -2.41699 0.00008 -0.45206 -0.13202 -0.57055 -2.98754 D34 -0.00745 0.00002 0.00132 0.00664 0.00794 0.00050 D35 3.13806 0.00005 -0.00126 0.00553 0.00399 -3.14113 D36 3.13230 -0.00004 0.00608 0.00293 0.00963 -3.14125 D37 -0.00538 -0.00001 0.00350 0.00182 0.00568 0.00030 D38 0.00986 -0.00001 0.00042 -0.00441 -0.00383 0.00604 D39 -3.13556 -0.00009 0.00321 -0.00625 -0.00328 -3.13884 D40 -3.13179 0.00008 -0.00323 -0.00025 -0.00266 -3.13445 D41 0.00597 0.00000 -0.00045 -0.00209 -0.00211 0.00386 D42 0.00131 -0.00004 -0.00093 -0.00426 -0.00561 -0.00430 D43 3.13899 -0.00008 0.00164 -0.00314 -0.00166 3.13733 D44 -3.13645 0.00004 -0.00370 -0.00243 -0.00617 3.14056 D45 0.00123 0.00001 -0.00113 -0.00131 -0.00222 -0.00099 D46 0.85404 0.00027 0.28168 0.08968 0.34950 1.20354 D47 -1.10589 0.00047 0.28700 0.08990 0.37445 -0.73144 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.666830 0.001800 NO RMS Displacement 0.168148 0.001200 NO Predicted change in Energy=-1.088854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832406 -1.189455 0.596980 2 6 0 0.539761 -0.697962 0.267721 3 6 0 0.807376 0.671558 0.119269 4 6 0 -0.240800 1.739598 0.230473 5 1 0 1.386055 -2.689196 0.240527 6 1 0 -0.972168 -1.204653 1.697368 7 6 0 1.590024 -1.625711 0.127689 8 6 0 2.117498 1.099521 -0.166870 9 1 0 -0.389402 2.237349 -0.752318 10 6 0 3.152140 0.175661 -0.299433 11 6 0 2.885730 -1.194518 -0.153773 12 1 0 2.325130 2.162751 -0.286975 13 1 0 4.163640 0.512795 -0.518201 14 1 0 3.692363 -1.918046 -0.261003 15 8 0 -1.499348 1.256470 0.685415 16 8 0 -1.927709 -0.013092 -1.538647 17 16 0 -2.116660 -0.085264 -0.088990 18 1 0 0.006801 2.503381 0.998565 19 1 0 -1.002284 -2.223730 0.249613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494261 0.000000 3 C 2.525958 1.403297 0.000000 4 C 3.010594 2.559758 1.500583 0.000000 5 H 2.701454 2.163785 3.412366 4.718154 0.000000 6 H 1.109333 2.141625 3.029413 3.369762 3.144435 7 C 2.505737 1.408325 2.426943 3.832465 1.088731 8 C 3.811143 2.430858 1.407638 2.475712 3.880124 9 H 3.709426 3.243436 2.154912 1.111628 5.329994 10 C 4.306240 2.812367 2.432928 3.773426 3.408522 11 C 3.793177 2.434707 2.806483 4.304866 2.153732 12 H 4.689210 3.417442 2.166164 2.651568 4.970061 13 H 5.394605 3.900783 3.419953 4.632996 4.306205 14 H 4.662672 3.421557 3.895357 5.393485 2.482994 15 O 2.536766 2.855213 2.446144 1.422789 4.908336 16 O 2.672905 3.133754 3.270799 3.007885 4.616062 17 S 1.827321 2.749402 3.027564 2.636481 4.376992 18 H 3.808224 3.326676 2.183954 1.111141 5.425847 19 H 1.104196 2.169377 3.416805 4.035864 2.433291 6 7 8 9 10 6 H 0.000000 7 C 3.034140 0.000000 8 C 4.281429 2.791395 0.000000 9 H 4.264734 4.428970 2.814596 0.000000 10 C 4.785645 2.422310 1.393404 4.122885 0.000000 11 C 4.279042 1.394275 2.419291 4.781471 1.403418 12 H 5.113629 3.881336 1.089951 2.755140 2.152353 13 H 5.851060 3.407916 2.157401 4.874330 1.088417 14 H 5.109011 2.157863 3.405110 5.845469 2.162621 15 O 2.712765 4.261719 3.719220 2.064263 4.875901 16 O 3.578361 4.213272 4.413998 2.837109 5.232222 17 S 2.398743 4.019879 4.397485 2.969504 5.279453 18 H 3.898233 4.507152 2.790000 1.814756 4.122649 19 H 1.770712 2.663184 4.577171 4.613103 4.828847 11 12 13 14 15 11 C 0.000000 12 H 3.406357 0.000000 13 H 2.163511 2.481116 0.000000 14 H 1.088875 4.303824 2.489426 0.000000 15 O 5.093181 4.048892 5.837053 6.158500 0.000000 16 O 5.146148 4.938382 6.198581 6.070126 2.596485 17 S 5.124309 4.982195 6.323296 6.093720 1.667642 18 H 4.826030 2.672694 4.852043 5.892274 1.980236 19 H 4.042109 5.531801 5.896175 4.732217 3.542428 16 17 18 19 16 O 0.000000 17 S 1.463699 0.000000 18 H 4.063546 3.520362 0.000000 19 H 2.990185 2.435062 4.891295 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755292 -1.313099 0.644514 2 6 0 0.539503 -0.652604 0.298002 3 6 0 0.627752 0.738524 0.136088 4 6 0 -0.547891 1.664191 0.249033 5 1 0 1.634215 -2.518934 0.278353 6 1 0 -0.882419 -1.336072 1.746299 7 6 0 1.698950 -1.439141 0.155099 8 6 0 1.869548 1.328448 -0.166198 9 1 0 -0.767676 2.129774 -0.736180 10 6 0 3.013069 0.543832 -0.301512 11 6 0 2.926077 -0.847821 -0.142396 12 1 0 1.937888 2.408392 -0.296752 13 1 0 3.970975 1.005974 -0.532801 14 1 0 3.817981 -1.462799 -0.251744 15 8 0 -1.729998 1.027718 0.720044 16 8 0 -2.011019 -0.306546 -1.489594 17 16 0 -2.176588 -0.389147 -0.037637 18 1 0 -0.393778 2.460405 1.008591 19 1 0 -0.793953 -2.363747 0.307036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1185766 0.7568870 0.6393414 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 344.6546486173 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999304 -0.036890 -0.005277 -0.001745 Ang= -4.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.766540783051E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-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 0.002417190 -0.002635834 -0.001680176 2 6 -0.002585891 -0.002410983 0.000932285 3 6 0.006361663 0.001331037 0.000483176 4 6 0.002060861 0.003204348 0.000408783 5 1 0.000156026 0.000114728 -0.000166419 6 1 0.000395866 -0.000383752 0.000162420 7 6 -0.000102916 0.000411987 -0.000066410 8 6 -0.000027739 -0.001316817 0.000030125 9 1 -0.000703111 0.000711141 -0.000034213 10 6 -0.000654681 -0.002350785 0.000073011 11 6 -0.000570779 0.002168824 0.000118018 12 1 -0.000050023 -0.000322011 0.000024966 13 1 -0.000251184 -0.000053221 0.000027420 14 1 -0.000308047 0.000052977 0.000013763 15 8 -0.003885200 0.012109658 0.001530935 16 8 -0.000327087 0.001352255 0.000193128 17 16 -0.003904867 -0.011866125 -0.001319305 18 1 0.001115871 -0.000158498 -0.000185671 19 1 0.000864049 0.000041071 -0.000545837 ------------------------------------------------------------------- Cartesian Forces: Max 0.012109658 RMS 0.002736793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011388998 RMS 0.001731374 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 -- RFO/linear search Update second derivatives using D2CorX and points 19 21 20 DE= 8.43D-04 DEPred=-1.09D-03 R=-7.74D-01 Trust test=-7.74D-01 RLast= 1.54D+00 DXMaxT set to 1.37D+00 ITU= -1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60615. Iteration 1 RMS(Cart)= 0.07948359 RMS(Int)= 0.02632236 Iteration 2 RMS(Cart)= 0.02883584 RMS(Int)= 0.00206216 Iteration 3 RMS(Cart)= 0.00090148 RMS(Int)= 0.00190935 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00190935 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00190935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82374 -0.00190 -0.00897 0.00000 -0.01053 2.81321 R2 2.09633 0.00012 -0.00285 0.00000 -0.00285 2.09349 R3 3.45314 0.00190 0.00512 0.00000 0.00392 3.45706 R4 2.08663 0.00000 0.00005 0.00000 0.00005 2.08668 R5 2.65185 0.00381 0.00326 0.00000 0.00375 2.65559 R6 2.66135 -0.00116 -0.00238 0.00000 -0.00214 2.65921 R7 2.83569 0.00559 0.00276 0.00000 0.00408 2.83977 R8 2.66005 -0.00086 -0.00343 0.00000 -0.00299 2.65706 R9 2.10067 0.00044 -0.00077 0.00000 -0.00077 2.09990 R10 2.68868 0.00585 0.00947 0.00000 0.01106 2.69974 R11 2.09975 0.00001 0.00076 0.00000 0.00076 2.10051 R12 2.05740 -0.00016 -0.00018 0.00000 -0.00018 2.05722 R13 2.63480 -0.00149 0.00030 0.00000 -0.00015 2.63465 R14 2.63315 -0.00036 0.00151 0.00000 0.00127 2.63442 R15 2.05971 -0.00033 -0.00040 0.00000 -0.00040 2.05931 R16 2.65208 -0.00262 -0.00422 0.00000 -0.00491 2.64717 R17 2.05681 -0.00026 -0.00015 0.00000 -0.00015 2.05666 R18 2.05767 -0.00026 0.00003 0.00000 0.00003 2.05771 R19 3.15139 0.01139 0.00819 0.00000 0.00852 3.15990 R20 2.76599 -0.00017 -0.00339 0.00000 -0.00339 2.76260 A1 1.91641 -0.00065 0.01033 0.00000 0.01057 1.92697 A2 1.94326 0.00016 -0.01426 0.00000 -0.01337 1.92988 A3 1.96065 -0.00039 -0.00104 0.00000 -0.00168 1.95896 A4 1.86722 0.00031 0.01005 0.00000 0.01031 1.87753 A5 1.85442 0.00016 -0.00043 0.00000 -0.00034 1.85408 A6 1.91748 0.00044 -0.00348 0.00000 -0.00422 1.91327 A7 2.11699 0.00304 -0.00711 0.00000 -0.00449 2.11250 A8 2.08294 -0.00266 0.00468 0.00000 0.00208 2.08502 A9 2.08308 -0.00038 0.00253 0.00000 0.00258 2.08566 A10 2.15744 -0.00027 -0.00499 0.00000 0.00056 2.15800 A11 2.08945 -0.00133 -0.00281 0.00000 -0.00407 2.08537 A12 2.03621 0.00159 0.00785 0.00000 0.00360 2.03982 A13 1.92469 0.00006 0.00901 0.00000 0.00710 1.93179 A14 1.98219 -0.00078 0.03285 0.00000 0.04252 2.02472 A15 1.96581 0.00014 -0.01803 0.00000 -0.02054 1.94527 A16 1.89283 0.00020 -0.03431 0.00000 -0.03738 1.85544 A17 1.91043 -0.00017 -0.00194 0.00000 -0.00133 1.90910 A18 1.78185 0.00059 0.01066 0.00000 0.00762 1.78946 A19 2.08687 0.00000 0.00230 0.00000 0.00200 2.08886 A20 2.10526 0.00032 -0.00168 0.00000 -0.00106 2.10420 A21 2.09106 -0.00032 -0.00063 0.00000 -0.00094 2.09012 A22 2.10464 0.00033 0.00055 0.00000 0.00159 2.10623 A23 2.09010 -0.00015 0.00055 0.00000 0.00003 2.09013 A24 2.08844 -0.00018 -0.00110 0.00000 -0.00162 2.08683 A25 2.09035 0.00051 0.00107 0.00000 0.00097 2.09132 A26 2.09880 -0.00028 -0.00204 0.00000 -0.00199 2.09681 A27 2.09403 -0.00022 0.00097 0.00000 0.00102 2.09505 A28 2.09358 0.00055 0.00029 0.00000 -0.00003 2.09355 A29 2.09764 -0.00044 -0.00180 0.00000 -0.00164 2.09600 A30 2.09196 -0.00011 0.00151 0.00000 0.00167 2.09363 A31 2.03998 -0.00120 0.06015 0.00000 0.07075 2.11073 A32 1.62251 0.00173 0.03691 0.00000 0.04232 1.66483 A33 1.88690 -0.00017 -0.00199 0.00000 -0.00191 1.88499 A34 1.95245 -0.00215 0.00066 0.00000 0.00000 1.95246 D1 -1.52894 -0.00049 0.08130 0.00000 0.08130 -1.44764 D2 1.59219 -0.00017 0.09584 0.00000 0.09594 1.68813 D3 0.53567 -0.00042 0.09134 0.00000 0.09244 0.62811 D4 -2.62638 -0.00010 0.10588 0.00000 0.10708 -2.51930 D5 2.69473 -0.00002 0.07564 0.00000 0.07582 2.77055 D6 -0.46732 0.00030 0.09017 0.00000 0.09045 -0.37687 D7 -0.97622 0.00155 -0.01771 0.00000 -0.01942 -0.99564 D8 1.01629 -0.00013 -0.00283 0.00000 -0.00325 1.01304 D9 1.11774 0.00104 -0.00722 0.00000 -0.00789 1.10985 D10 3.11025 -0.00064 0.00766 0.00000 0.00827 3.11853 D11 3.12358 0.00162 -0.00407 0.00000 -0.00487 3.11871 D12 -1.16709 -0.00006 0.01082 0.00000 0.01129 -1.15580 D13 -0.03501 -0.00018 0.03277 0.00000 0.03358 -0.00142 D14 3.12125 0.00051 0.01966 0.00000 0.01995 3.14120 D15 3.12704 -0.00048 0.01823 0.00000 0.01895 -3.13719 D16 0.00011 0.00022 0.00512 0.00000 0.00532 0.00543 D17 0.02180 -0.00025 -0.01272 0.00000 -0.01283 0.00898 D18 -3.11995 -0.00039 -0.01375 0.00000 -0.01398 -3.13393 D19 -3.13985 0.00011 0.00155 0.00000 0.00150 -3.13835 D20 0.00159 -0.00003 0.00052 0.00000 0.00034 0.00193 D21 -1.98330 0.00112 -0.24469 0.00000 -0.24617 -2.22946 D22 0.14528 0.00087 -0.25918 0.00000 -0.25922 -0.11394 D23 2.16005 0.00119 -0.23601 0.00000 -0.23520 1.92486 D24 1.14405 0.00042 -0.23191 0.00000 -0.23292 0.91113 D25 -3.01056 0.00017 -0.24639 0.00000 -0.24598 3.02665 D26 -0.99579 0.00049 -0.22323 0.00000 -0.22195 -1.21774 D27 -0.00394 -0.00024 -0.00657 0.00000 -0.00664 -0.01058 D28 3.13654 -0.00026 -0.00586 0.00000 -0.00580 3.13074 D29 -3.13187 0.00042 -0.01884 0.00000 -0.01934 3.13197 D30 0.00861 0.00040 -0.01813 0.00000 -0.01850 -0.00989 D31 -0.86655 0.00244 0.34904 0.00000 0.34746 -0.51908 D32 1.27964 0.00213 0.35663 0.00000 0.35712 1.63675 D33 -2.98754 0.00230 0.34584 0.00000 0.34453 -2.64300 D34 0.00050 -0.00013 -0.00482 0.00000 -0.00478 -0.00428 D35 -3.14113 0.00005 -0.00242 0.00000 -0.00235 3.13970 D36 -3.14125 -0.00027 -0.00584 0.00000 -0.00593 3.13600 D37 0.00030 -0.00009 -0.00344 0.00000 -0.00350 -0.00320 D38 0.00604 0.00008 0.00232 0.00000 0.00225 0.00828 D39 -3.13884 0.00003 0.00199 0.00000 0.00202 -3.13682 D40 -3.13445 0.00010 0.00161 0.00000 0.00141 -3.13304 D41 0.00386 0.00005 0.00128 0.00000 0.00118 0.00504 D42 -0.00430 0.00011 0.00340 0.00000 0.00348 -0.00082 D43 3.13733 -0.00008 0.00100 0.00000 0.00106 3.13839 D44 3.14056 0.00016 0.00374 0.00000 0.00372 -3.13890 D45 -0.00099 -0.00003 0.00134 0.00000 0.00130 0.00030 D46 1.20354 -0.00246 -0.21185 0.00000 -0.20940 0.99414 D47 -0.73144 -0.00260 -0.22697 0.00000 -0.22674 -0.95819 Item Value Threshold Converged? Maximum Force 0.011389 0.000450 NO RMS Force 0.001731 0.000300 NO Maximum Displacement 0.401052 0.001800 NO RMS Displacement 0.103069 0.001200 NO Predicted change in Energy=-8.031159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827499 -1.168353 0.636728 2 6 0 0.538970 -0.688407 0.292343 3 6 0 0.806763 0.681823 0.132444 4 6 0 -0.231708 1.756803 0.288082 5 1 0 1.375330 -2.683742 0.251510 6 1 0 -0.997012 -1.099900 1.729367 7 6 0 1.580094 -1.621315 0.131315 8 6 0 2.109599 1.099000 -0.192478 9 1 0 -0.244760 2.421748 -0.602133 10 6 0 3.137080 0.169138 -0.344432 11 6 0 2.870442 -1.196473 -0.182216 12 1 0 2.319976 2.159678 -0.327500 13 1 0 4.143296 0.502141 -0.591654 14 1 0 3.670727 -1.924863 -0.303353 15 8 0 -1.575269 1.307803 0.473188 16 8 0 -1.862001 -0.196582 -1.626536 17 16 0 -2.096700 -0.138323 -0.184770 18 1 0 -0.053039 2.365641 1.200730 19 1 0 -0.978547 -2.228359 0.366775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488687 0.000000 3 C 2.519577 1.405280 0.000000 4 C 3.005504 2.563789 1.502740 0.000000 5 H 2.701343 2.163914 3.415329 4.722536 0.000000 6 H 1.107826 2.143270 2.996382 3.289946 3.212572 7 C 2.501424 1.407191 2.429503 3.836520 1.088635 8 C 3.801975 2.428322 1.406055 2.478984 3.878841 9 H 3.842289 3.329773 2.161631 1.111218 5.423968 10 C 4.297609 2.809099 2.433235 3.777497 3.405559 11 C 3.787641 2.432919 2.808162 4.308868 2.153009 12 H 4.681039 3.415813 2.164582 2.655624 4.968534 13 H 5.385933 3.897437 3.418925 4.635598 4.303767 14 H 4.657263 3.419295 3.897052 5.397542 2.480447 15 O 2.591767 2.913344 2.486371 1.428643 4.968663 16 O 2.671497 3.112660 3.314801 3.184231 4.493699 17 S 1.829397 2.734408 3.033705 2.700608 4.327181 18 H 3.661557 3.240810 2.171575 1.111545 5.332684 19 H 1.104221 2.163296 3.422193 4.055302 2.400291 6 7 8 9 10 6 H 0.000000 7 C 3.076868 0.000000 8 C 4.263763 2.790221 0.000000 9 H 4.289963 4.496043 2.731389 0.000000 10 C 4.796020 2.419972 1.394077 4.071548 0.000000 11 C 4.315167 1.394198 2.418301 4.792946 1.400822 12 H 5.085072 3.879929 1.089738 2.592677 2.151789 13 H 5.863142 3.406135 2.156735 4.789576 1.088338 14 H 5.157548 2.156809 3.404873 5.857759 2.161321 15 O 2.776581 4.318904 3.750328 2.041431 4.916431 16 O 3.581378 4.119214 4.416860 3.243535 5.173814 17 S 2.407876 3.977185 4.384516 3.187136 5.245234 18 H 3.630498 4.439210 2.867474 1.813896 4.170012 19 H 1.769298 2.640187 4.573918 4.806322 4.815827 11 12 13 14 15 11 C 0.000000 12 H 3.404096 0.000000 13 H 2.161732 2.478246 0.000000 14 H 1.088891 4.302161 2.489335 0.000000 15 O 5.144443 4.066906 5.872390 6.210767 0.000000 16 O 5.047955 4.972764 6.133741 5.945490 2.598890 17 S 5.078601 4.980784 6.285960 6.038958 1.672148 18 H 4.811229 2.830036 4.928944 5.876829 1.991362 19 H 4.022548 5.533276 5.882813 4.707115 3.587736 16 17 18 19 16 O 0.000000 17 S 1.461905 0.000000 18 H 4.222648 3.516532 0.000000 19 H 2.980251 2.433664 4.759925 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761678 -1.246992 0.761976 2 6 0 0.532076 -0.623880 0.369395 3 6 0 0.634982 0.761997 0.160670 4 6 0 -0.518207 1.714113 0.308510 5 1 0 1.594215 -2.509188 0.369697 6 1 0 -0.915194 -1.161993 1.855816 7 6 0 1.671232 -1.434835 0.211712 8 6 0 1.873270 1.316083 -0.208957 9 1 0 -0.627213 2.342818 -0.601245 10 6 0 2.998713 0.506878 -0.357331 11 6 0 2.896463 -0.874202 -0.146462 12 1 0 1.955754 2.388854 -0.381841 13 1 0 3.953895 0.945666 -0.639417 14 1 0 3.773473 -1.508679 -0.264681 15 8 0 -1.796141 1.119028 0.540416 16 8 0 -1.949333 -0.478063 -1.504104 17 16 0 -2.159110 -0.399012 -0.059490 18 1 0 -0.392712 2.369832 1.197226 19 1 0 -0.793772 -2.325818 0.528720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0586525 0.7631282 0.6415541 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 344.0945561903 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.013759 -0.001948 -0.000679 Ang= -1.59 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 0.023020 0.003390 0.001079 Ang= 2.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.776371084150E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 0.000339567 -0.000685354 -0.000932133 2 6 -0.000675436 -0.000477110 0.000415164 3 6 0.001437369 0.000130522 0.000729521 4 6 -0.000084248 0.000539050 -0.000875247 5 1 0.000023348 0.000030054 -0.000109663 6 1 0.000111527 -0.000078838 0.000339411 7 6 -0.000004896 0.000213391 -0.000053470 8 6 0.000239126 -0.000359376 0.000133045 9 1 -0.000310241 0.000256485 -0.000131227 10 6 -0.000242723 -0.000561857 0.000047731 11 6 -0.000257285 0.000542115 0.000085248 12 1 0.000034037 -0.000049937 -0.000013974 13 1 -0.000075736 0.000003696 -0.000046593 14 1 -0.000123265 0.000003336 -0.000029488 15 8 -0.000466223 0.004060432 0.001066493 16 8 -0.000133590 0.000063259 0.000566463 17 16 -0.000212379 -0.003213865 -0.000907772 18 1 0.000173044 -0.000153712 0.000021982 19 1 0.000228006 -0.000262292 -0.000305490 ------------------------------------------------------------------- Cartesian Forces: Max 0.004060432 RMS 0.000805584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003585589 RMS 0.000508142 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 22 ITU= 0 -1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00574 0.01353 0.01543 0.01629 Eigenvalues --- 0.01956 0.02033 0.02078 0.02115 0.02116 Eigenvalues --- 0.02209 0.04201 0.04524 0.05828 0.06644 Eigenvalues --- 0.07129 0.09741 0.09984 0.10868 0.12492 Eigenvalues --- 0.13226 0.15989 0.16004 0.16024 0.16146 Eigenvalues --- 0.18065 0.20057 0.20970 0.22004 0.22831 Eigenvalues --- 0.23086 0.24747 0.27871 0.28989 0.30876 Eigenvalues --- 0.31893 0.32402 0.34768 0.34810 0.34826 Eigenvalues --- 0.34907 0.36729 0.39078 0.41413 0.42539 Eigenvalues --- 0.44735 0.45303 0.46001 0.50053 0.62872 Eigenvalues --- 0.95258 RFO step: Lambda=-1.91142377D-04 EMin= 3.35741924D-04 Quartic linear search produced a step of -0.01407. Iteration 1 RMS(Cart)= 0.04517706 RMS(Int)= 0.00136746 Iteration 2 RMS(Cart)= 0.00166073 RMS(Int)= 0.00032338 Iteration 3 RMS(Cart)= 0.00000143 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 2.81321 -0.00074 -0.00006 -0.00088 -0.00078 2.81243 R2 2.09349 0.00031 -0.00003 0.00360 0.00358 2.09707 R3 3.45706 0.00004 0.00006 -0.00609 -0.00580 3.45126 R4 2.08668 0.00030 0.00000 0.00156 0.00156 2.08824 R5 2.65559 0.00089 0.00002 -0.00114 -0.00139 2.65421 R6 2.65921 -0.00044 -0.00002 0.00058 0.00050 2.65970 R7 2.83977 0.00150 0.00001 0.00207 0.00180 2.84157 R8 2.65706 -0.00001 -0.00004 0.00249 0.00236 2.65942 R9 2.09990 0.00026 -0.00001 0.00091 0.00090 2.10080 R10 2.69974 0.00084 0.00006 0.00008 -0.00002 2.69973 R11 2.10051 -0.00004 0.00001 -0.00151 -0.00150 2.09901 R12 2.05722 -0.00005 0.00000 -0.00001 -0.00001 2.05721 R13 2.63465 -0.00055 0.00001 -0.00180 -0.00170 2.63295 R14 2.63442 -0.00021 0.00002 -0.00147 -0.00139 2.63303 R15 2.05931 -0.00004 0.00000 0.00026 0.00025 2.05956 R16 2.64717 -0.00070 -0.00003 -0.00005 0.00007 2.64724 R17 2.05666 -0.00006 0.00000 0.00011 0.00011 2.05677 R18 2.05771 -0.00009 0.00000 -0.00004 -0.00004 2.05767 R19 3.15990 0.00359 0.00007 0.00434 0.00452 3.16442 R20 2.76260 -0.00058 -0.00003 0.00096 0.00093 2.76353 A1 1.92697 -0.00010 0.00009 -0.00556 -0.00535 1.92162 A2 1.92988 -0.00034 -0.00014 0.01338 0.01276 1.94264 A3 1.95896 -0.00003 0.00000 -0.00409 -0.00397 1.95499 A4 1.87753 0.00015 0.00009 -0.00290 -0.00281 1.87472 A5 1.85408 0.00004 -0.00001 -0.00006 -0.00014 1.85394 A6 1.91327 0.00031 -0.00002 -0.00136 -0.00109 1.91218 A7 2.11250 0.00082 -0.00010 0.00945 0.00862 2.12112 A8 2.08502 -0.00078 0.00008 -0.00828 -0.00754 2.07747 A9 2.08566 -0.00004 0.00002 -0.00120 -0.00112 2.08454 A10 2.15800 0.00016 -0.00012 0.00719 0.00587 2.16386 A11 2.08537 -0.00044 -0.00001 -0.00091 -0.00068 2.08470 A12 2.03982 0.00028 0.00013 -0.00629 -0.00527 2.03455 A13 1.93179 0.00024 0.00011 -0.00329 -0.00291 1.92888 A14 2.02472 -0.00001 0.00016 -0.00578 -0.00723 2.01748 A15 1.94527 -0.00014 -0.00013 0.00440 0.00473 1.95000 A16 1.85544 0.00005 -0.00027 0.00761 0.00790 1.86334 A17 1.90910 0.00001 -0.00003 0.00295 0.00282 1.91193 A18 1.78946 -0.00016 0.00014 -0.00540 -0.00481 1.78466 A19 2.08886 -0.00002 0.00003 -0.00176 -0.00165 2.08721 A20 2.10420 0.00012 -0.00002 0.00202 0.00184 2.10604 A21 2.09012 -0.00010 0.00000 -0.00027 -0.00019 2.08993 A22 2.10623 0.00009 -0.00001 0.00140 0.00117 2.10740 A23 2.09013 0.00000 0.00001 -0.00116 -0.00104 2.08909 A24 2.08683 -0.00009 0.00000 -0.00024 -0.00013 2.08669 A25 2.09132 0.00012 0.00001 -0.00086 -0.00083 2.09048 A26 2.09681 -0.00009 -0.00002 0.00147 0.00144 2.09826 A27 2.09505 -0.00003 0.00001 -0.00062 -0.00062 2.09443 A28 2.09355 0.00015 0.00001 -0.00039 -0.00034 2.09321 A29 2.09600 -0.00015 -0.00002 0.00098 0.00094 2.09694 A30 2.09363 0.00000 0.00001 -0.00059 -0.00060 2.09303 A31 2.11073 -0.00123 0.00040 -0.01439 -0.01519 2.09554 A32 1.66483 0.00098 0.00026 0.00759 0.00704 1.67188 A33 1.88499 -0.00028 -0.00002 -0.00485 -0.00491 1.88008 A34 1.95246 -0.00040 0.00002 -0.00822 -0.00799 1.94446 D1 -1.44764 -0.00023 0.00074 -0.04903 -0.04833 -1.49597 D2 1.68813 -0.00001 0.00087 -0.05485 -0.05397 1.63416 D3 0.62811 -0.00033 0.00082 -0.04770 -0.04718 0.58093 D4 -2.51930 -0.00010 0.00095 -0.05352 -0.05281 -2.57212 D5 2.77055 -0.00020 0.00069 -0.04263 -0.04211 2.72844 D6 -0.37687 0.00003 0.00082 -0.04845 -0.04775 -0.42461 D7 -0.99564 0.00026 -0.00014 0.04110 0.04108 -0.95456 D8 1.01304 0.00015 -0.00002 0.03402 0.03399 1.04703 D9 1.10985 0.00003 -0.00006 0.04040 0.04032 1.15017 D10 3.11853 -0.00008 0.00006 0.03332 0.03323 -3.13143 D11 3.11871 0.00032 -0.00003 0.03805 0.03808 -3.12640 D12 -1.15580 0.00021 0.00009 0.03097 0.03099 -1.12481 D13 -0.00142 -0.00009 0.00029 -0.02465 -0.02450 -0.02592 D14 3.14120 0.00022 0.00018 -0.01160 -0.01142 3.12978 D15 -3.13719 -0.00031 0.00016 -0.01881 -0.01882 3.12717 D16 0.00543 0.00000 0.00004 -0.00576 -0.00574 -0.00031 D17 0.00898 -0.00010 -0.00011 0.00834 0.00817 0.01715 D18 -3.13393 -0.00019 -0.00012 0.00556 0.00540 -3.12853 D19 -3.13835 0.00012 0.00001 0.00264 0.00269 -3.13566 D20 0.00193 0.00004 0.00001 -0.00013 -0.00008 0.00185 D21 -2.22946 0.00044 -0.00222 0.10407 0.10216 -2.12730 D22 -0.11394 0.00068 -0.00237 0.10733 0.10506 -0.00888 D23 1.92486 0.00035 -0.00217 0.09957 0.09733 2.02218 D24 0.91113 0.00013 -0.00211 0.09134 0.08943 1.00056 D25 3.02665 0.00037 -0.00226 0.09460 0.09233 3.11898 D26 -1.21774 0.00005 -0.00206 0.08684 0.08460 -1.13314 D27 -0.01058 -0.00003 -0.00006 0.00751 0.00746 -0.00312 D28 3.13074 -0.00010 -0.00005 0.00372 0.00366 3.13441 D29 3.13197 0.00026 -0.00017 0.01969 0.01958 -3.13164 D30 -0.00989 0.00019 -0.00016 0.01589 0.01578 0.00589 D31 -0.51908 0.00021 0.00321 -0.10614 -0.10259 -0.62167 D32 1.63675 0.00054 0.00325 -0.10840 -0.10513 1.53162 D33 -2.64300 0.00051 0.00318 -0.10454 -0.10106 -2.74406 D34 -0.00428 -0.00004 -0.00004 0.00436 0.00429 0.00002 D35 3.13970 0.00005 -0.00002 0.00463 0.00459 -3.13889 D36 3.13600 -0.00013 -0.00005 0.00158 0.00152 3.13752 D37 -0.00320 -0.00003 -0.00003 0.00185 0.00182 -0.00139 D38 0.00828 0.00002 0.00002 -0.00332 -0.00327 0.00501 D39 -3.13682 -0.00005 0.00002 -0.00525 -0.00523 3.14113 D40 -3.13304 0.00009 0.00002 0.00047 0.00052 -3.13253 D41 0.00504 0.00002 0.00001 -0.00147 -0.00144 0.00360 D42 -0.00082 0.00001 0.00003 -0.00264 -0.00262 -0.00344 D43 3.13839 -0.00008 0.00001 -0.00291 -0.00291 3.13548 D44 -3.13890 0.00009 0.00003 -0.00071 -0.00067 -3.13957 D45 0.00030 -0.00001 0.00001 -0.00098 -0.00096 -0.00066 D46 0.99414 -0.00027 -0.00197 0.03735 0.03489 1.02903 D47 -0.95819 -0.00032 -0.00208 0.04132 0.03915 -0.91903 Item Value Threshold Converged? Maximum Force 0.003586 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.160330 0.001800 NO RMS Displacement 0.045043 0.001200 NO Predicted change in Energy=-1.044621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824684 -1.181764 0.618713 2 6 0 0.538992 -0.689032 0.283218 3 6 0 0.808260 0.681098 0.131610 4 6 0 -0.230956 1.760688 0.256522 5 1 0 1.375819 -2.683271 0.240097 6 1 0 -0.975873 -1.166801 1.717984 7 6 0 1.582872 -1.620345 0.128625 8 6 0 2.117221 1.099442 -0.171898 9 1 0 -0.285911 2.358715 -0.679006 10 6 0 3.145620 0.170955 -0.319216 11 6 0 2.875780 -1.195554 -0.170077 12 1 0 2.329371 2.161112 -0.297077 13 1 0 4.154787 0.503925 -0.554410 14 1 0 3.676495 -1.923590 -0.290335 15 8 0 -1.557686 1.310765 0.536440 16 8 0 -1.929684 -0.149633 -1.575279 17 16 0 -2.114170 -0.123518 -0.124800 18 1 0 -0.023888 2.433279 1.115886 19 1 0 -0.976624 -2.229012 0.300413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488272 0.000000 3 C 2.524684 1.404545 0.000000 4 C 3.023528 2.568008 1.503692 0.000000 5 H 2.690741 2.163129 3.413630 4.725544 0.000000 6 H 1.109720 2.140475 3.019014 3.355736 3.164536 7 C 2.495770 1.407455 2.428306 3.838973 1.088627 8 C 3.805755 2.428287 1.407305 2.476838 3.876639 9 H 3.809114 3.300773 2.160719 1.111697 5.387738 10 C 4.298008 2.810163 2.434490 3.776240 3.404649 11 C 3.783625 2.433643 2.808465 4.309659 2.152075 12 H 4.686316 3.415483 2.165178 2.649922 4.966474 13 H 5.386362 3.898556 3.420710 4.633768 4.302571 14 H 4.651589 3.420090 3.897333 5.398252 2.480238 15 O 2.599378 2.908500 2.481546 1.428635 4.964434 16 O 2.664568 3.136769 3.331654 3.144916 4.543265 17 S 1.826328 2.743274 3.041998 2.691121 4.343445 18 H 3.735907 3.280092 2.175181 1.110749 5.376363 19 H 1.105047 2.160769 3.418047 4.059021 2.396660 6 7 8 9 10 6 H 0.000000 7 C 3.046136 0.000000 8 C 4.274897 2.788025 0.000000 9 H 4.318666 4.469624 2.760067 0.000000 10 C 4.788161 2.418987 1.393339 4.085479 0.000000 11 C 4.289619 1.393298 2.417110 4.784154 1.400858 12 H 5.104911 3.877873 1.089872 2.650399 2.151157 13 H 5.854808 3.404967 2.156996 4.814101 1.088395 14 H 5.123534 2.156557 3.403540 5.847210 2.160968 15 O 2.805867 4.315186 3.748512 2.047662 4.914509 16 O 3.576307 4.171850 4.461738 3.130033 5.238242 17 S 2.404166 3.996603 4.404829 3.132277 5.271613 18 H 3.772185 4.470820 2.832289 1.815449 4.150110 19 H 1.771383 2.636477 4.568759 4.741686 4.810060 11 12 13 14 15 11 C 0.000000 12 H 3.403219 0.000000 13 H 2.161434 2.478837 0.000000 14 H 1.088872 4.301114 2.488238 0.000000 15 O 5.141637 4.065348 5.871396 6.208161 0.000000 16 O 5.114785 5.011277 6.204039 6.018907 2.594321 17 S 5.104010 4.999427 6.314909 6.066256 1.674539 18 H 4.819773 2.758327 4.896287 5.886646 1.987041 19 H 4.016269 5.528091 5.876312 4.700402 3.594908 16 17 18 19 16 O 0.000000 17 S 1.462397 0.000000 18 H 4.188779 3.527860 0.000000 19 H 2.958101 2.430622 4.828008 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752910 -1.273805 0.711887 2 6 0 0.537242 -0.632433 0.338922 3 6 0 0.639865 0.755520 0.149705 4 6 0 -0.517763 1.707800 0.268650 5 1 0 1.603578 -2.514432 0.327314 6 1 0 -0.887133 -1.248380 1.813167 7 6 0 1.681462 -1.437738 0.186697 8 6 0 1.885019 1.317419 -0.188480 9 1 0 -0.658179 2.270783 -0.679613 10 6 0 3.013650 0.513280 -0.333207 11 6 0 2.909992 -0.871209 -0.146532 12 1 0 1.967892 2.393114 -0.342865 13 1 0 3.972369 0.956819 -0.595383 14 1 0 3.789264 -1.502534 -0.264648 15 8 0 -1.777197 1.111847 0.584344 16 8 0 -2.007471 -0.436335 -1.484620 17 16 0 -2.170433 -0.394691 -0.031927 18 1 0 -0.378040 2.422113 1.107697 19 1 0 -0.784836 -2.339539 0.421511 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0804940 0.7575957 0.6356042 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9336381675 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005507 -0.002466 0.000655 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.777849121853E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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 -0.000178096 -0.000570533 0.000646990 2 6 -0.000486235 0.000037605 0.000251696 3 6 0.002161951 0.000908604 0.000367154 4 6 -0.000638221 -0.000353171 -0.000739223 5 1 0.000104415 -0.000091336 -0.000033462 6 1 0.000208318 -0.000262580 -0.000200361 7 6 0.000032368 -0.000302654 -0.000143405 8 6 -0.000438224 -0.000223947 -0.000020566 9 1 -0.000184712 0.000194280 0.000089907 10 6 -0.000049875 -0.000518687 -0.000031411 11 6 0.000180108 0.000425724 0.000038229 12 1 0.000006767 -0.000094638 0.000040553 13 1 -0.000102518 0.000088671 0.000057174 14 1 -0.000118870 -0.000056007 0.000040314 15 8 0.000015255 0.003722676 0.001012464 16 8 -0.000317493 0.000276318 0.000035638 17 16 -0.000698246 -0.003160207 -0.001212199 18 1 0.000430989 0.000081812 0.000112931 19 1 0.000072318 -0.000101930 -0.000312425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003722676 RMS 0.000797603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003373406 RMS 0.000433004 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -1.48D-04 DEPred=-1.04D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 2.3104D+00 1.0153D+00 Trust test= 1.41D+00 RLast= 3.38D-01 DXMaxT set to 1.37D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00037 0.00399 0.01312 0.01541 0.01634 Eigenvalues --- 0.01958 0.02044 0.02091 0.02115 0.02116 Eigenvalues --- 0.02233 0.03676 0.04495 0.05685 0.06565 Eigenvalues --- 0.07201 0.09822 0.10068 0.10957 0.12311 Eigenvalues --- 0.13097 0.15998 0.16015 0.16024 0.16266 Eigenvalues --- 0.17411 0.19971 0.20751 0.22005 0.22825 Eigenvalues --- 0.23188 0.24670 0.27845 0.29278 0.30894 Eigenvalues --- 0.31902 0.32757 0.34639 0.34807 0.34836 Eigenvalues --- 0.34908 0.35793 0.38163 0.39982 0.42321 Eigenvalues --- 0.44086 0.44976 0.45875 0.47068 0.63553 Eigenvalues --- 0.95625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-4.39020104D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.25346 -1.25346 Iteration 1 RMS(Cart)= 0.06900284 RMS(Int)= 0.00299562 Iteration 2 RMS(Cart)= 0.00353037 RMS(Int)= 0.00106454 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00106453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81243 0.00026 -0.00098 0.00201 0.00146 2.81389 R2 2.09707 -0.00023 0.00449 -0.00162 0.00287 2.09993 R3 3.45126 0.00054 -0.00727 -0.00156 -0.00814 3.44312 R4 2.08824 0.00018 0.00196 0.00136 0.00331 2.09155 R5 2.65421 0.00096 -0.00174 0.00044 -0.00219 2.65202 R6 2.65970 0.00028 0.00062 0.00187 0.00229 2.66200 R7 2.84157 0.00104 0.00225 0.00024 0.00167 2.84323 R8 2.65942 -0.00054 0.00296 -0.00211 0.00056 2.65998 R9 2.10080 0.00004 0.00113 -0.00019 0.00094 2.10174 R10 2.69973 0.00059 -0.00002 -0.00040 -0.00089 2.69884 R11 2.09901 0.00022 -0.00188 0.00098 -0.00090 2.09811 R12 2.05721 0.00007 -0.00002 0.00038 0.00036 2.05757 R13 2.63295 -0.00009 -0.00213 0.00011 -0.00173 2.63122 R14 2.63303 0.00006 -0.00175 -0.00012 -0.00166 2.63137 R15 2.05956 -0.00010 0.00032 -0.00034 -0.00002 2.05954 R16 2.64724 -0.00035 0.00008 -0.00014 0.00045 2.64769 R17 2.05677 -0.00008 0.00013 -0.00023 -0.00009 2.05667 R18 2.05767 -0.00005 -0.00005 -0.00005 -0.00009 2.05758 R19 3.16442 0.00337 0.00566 0.00845 0.01444 3.17886 R20 2.76353 -0.00008 0.00117 0.00060 0.00177 2.76530 A1 1.92162 -0.00009 -0.00671 -0.00037 -0.00660 1.91503 A2 1.94264 -0.00017 0.01599 0.00597 0.01992 1.96256 A3 1.95499 -0.00001 -0.00498 -0.00436 -0.00882 1.94618 A4 1.87472 0.00027 -0.00352 0.00475 0.00140 1.87612 A5 1.85394 0.00000 -0.00017 -0.00127 -0.00173 1.85221 A6 1.91218 0.00002 -0.00136 -0.00471 -0.00498 1.90720 A7 2.12112 0.00067 0.01080 0.00492 0.01313 2.13425 A8 2.07747 -0.00052 -0.00946 -0.00427 -0.01142 2.06605 A9 2.08454 -0.00015 -0.00140 -0.00067 -0.00182 2.08272 A10 2.16386 -0.00030 0.00736 -0.00060 0.00277 2.16663 A11 2.08470 -0.00014 -0.00085 0.00036 0.00029 2.08499 A12 2.03455 0.00043 -0.00661 0.00024 -0.00337 2.03118 A13 1.92888 0.00017 -0.00365 0.00023 -0.00260 1.92628 A14 2.01748 0.00036 -0.00907 0.00566 -0.00856 2.00893 A15 1.95000 -0.00042 0.00593 -0.00520 0.00224 1.95223 A16 1.86334 -0.00008 0.00990 -0.00215 0.00950 1.87284 A17 1.91193 -0.00003 0.00354 -0.00168 0.00155 1.91348 A18 1.78466 0.00000 -0.00603 0.00313 -0.00140 1.78325 A19 2.08721 0.00016 -0.00207 0.00112 -0.00067 2.08654 A20 2.10604 -0.00005 0.00230 -0.00008 0.00166 2.10770 A21 2.08993 -0.00010 -0.00024 -0.00102 -0.00098 2.08895 A22 2.10740 0.00010 0.00146 0.00048 0.00119 2.10859 A23 2.08909 -0.00003 -0.00130 -0.00043 -0.00136 2.08773 A24 2.08669 -0.00007 -0.00017 -0.00003 0.00017 2.08687 A25 2.09048 0.00018 -0.00105 0.00026 -0.00072 2.08976 A26 2.09826 -0.00021 0.00181 -0.00115 0.00062 2.09888 A27 2.09443 0.00003 -0.00077 0.00091 0.00010 2.09453 A28 2.09321 0.00006 -0.00043 -0.00036 -0.00063 2.09258 A29 2.09694 -0.00016 0.00118 -0.00075 0.00036 2.09730 A30 2.09303 0.00010 -0.00076 0.00111 0.00027 2.09330 A31 2.09554 -0.00077 -0.01904 0.00073 -0.02191 2.07363 A32 1.67188 0.00025 0.00883 0.00999 0.01601 1.68789 A33 1.88008 0.00043 -0.00616 0.00543 -0.00088 1.87920 A34 1.94446 -0.00034 -0.01002 -0.01137 -0.02064 1.92382 D1 -1.49597 -0.00025 -0.06058 -0.02619 -0.08683 -1.58280 D2 1.63416 -0.00010 -0.06764 -0.02774 -0.09528 1.53889 D3 0.58093 -0.00008 -0.05914 -0.01671 -0.07670 0.50424 D4 -2.57212 0.00006 -0.06620 -0.01826 -0.08514 -2.65726 D5 2.72844 -0.00018 -0.05278 -0.02163 -0.07502 2.65342 D6 -0.42461 -0.00004 -0.05985 -0.02317 -0.08346 -0.50808 D7 -0.95456 0.00016 0.05149 0.02424 0.07600 -0.87856 D8 1.04703 0.00001 0.04261 0.01733 0.05982 1.10685 D9 1.15017 0.00012 0.05054 0.03038 0.08080 1.23097 D10 -3.13143 -0.00004 0.04165 0.02347 0.06462 -3.06681 D11 -3.12640 0.00028 0.04773 0.02903 0.07697 -3.04942 D12 -1.12481 0.00012 0.03884 0.02212 0.06080 -1.06401 D13 -0.02592 0.00001 -0.03071 -0.00191 -0.03291 -0.05883 D14 3.12978 0.00019 -0.01431 -0.00188 -0.01617 3.11361 D15 3.12717 -0.00013 -0.02359 -0.00033 -0.02432 3.10285 D16 -0.00031 0.00005 -0.00720 -0.00030 -0.00758 -0.00790 D17 0.01715 -0.00011 0.01025 -0.00004 0.01005 0.02720 D18 -3.12853 -0.00009 0.00677 0.00580 0.01245 -3.11608 D19 -3.13566 0.00004 0.00337 -0.00152 0.00196 -3.13370 D20 0.00185 0.00005 -0.00010 0.00432 0.00436 0.00621 D21 -2.12730 0.00017 0.12806 0.00998 0.13896 -1.98834 D22 -0.00888 0.00045 0.13169 0.01143 0.14327 0.13440 D23 2.02218 0.00038 0.12200 0.01557 0.13726 2.15945 D24 1.00056 -0.00001 0.11210 0.00995 0.12271 1.12327 D25 3.11898 0.00027 0.11573 0.01141 0.12703 -3.03718 D26 -1.13314 0.00020 0.10604 0.01554 0.12102 -1.01213 D27 -0.00312 -0.00010 0.00935 -0.00343 0.00592 0.00280 D28 3.13441 -0.00005 0.00459 0.00267 0.00723 -3.14155 D29 -3.13164 0.00006 0.02454 -0.00340 0.02134 -3.11030 D30 0.00589 0.00012 0.01978 0.00270 0.02265 0.02854 D31 -0.62167 0.00003 -0.12859 0.00387 -0.12353 -0.74520 D32 1.53162 0.00042 -0.13178 0.00633 -0.12541 1.40621 D33 -2.74406 0.00035 -0.12667 0.00501 -0.12066 -2.86472 D34 0.00002 -0.00009 0.00538 -0.00462 0.00069 0.00071 D35 -3.13889 -0.00004 0.00576 -0.00444 0.00128 -3.13761 D36 3.13752 -0.00008 0.00190 0.00124 0.00310 3.14062 D37 -0.00139 -0.00002 0.00228 0.00141 0.00368 0.00229 D38 0.00501 0.00007 -0.00410 0.00317 -0.00087 0.00414 D39 3.14113 0.00007 -0.00656 0.00538 -0.00118 3.13996 D40 -3.13253 0.00001 0.00065 -0.00292 -0.00217 -3.13470 D41 0.00360 0.00001 -0.00181 -0.00071 -0.00248 0.00112 D42 -0.00344 0.00004 -0.00328 0.00086 -0.00245 -0.00589 D43 3.13548 -0.00002 -0.00365 0.00068 -0.00303 3.13244 D44 -3.13957 0.00003 -0.00084 -0.00134 -0.00214 3.14147 D45 -0.00066 -0.00002 -0.00121 -0.00152 -0.00272 -0.00339 D46 1.02903 -0.00011 0.04373 -0.01949 0.02238 1.05141 D47 -0.91903 -0.00061 0.04908 -0.02711 0.02165 -0.89739 Item Value Threshold Converged? Maximum Force 0.003373 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.249281 0.001800 NO RMS Displacement 0.068658 0.001200 NO Predicted change in Energy=-1.276001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820760 -1.198363 0.590781 2 6 0 0.540127 -0.687830 0.267368 3 6 0 0.812798 0.681448 0.125152 4 6 0 -0.229792 1.763065 0.207912 5 1 0 1.378906 -2.682207 0.226819 6 1 0 -0.939930 -1.276335 1.692854 7 6 0 1.587857 -1.618533 0.124536 8 6 0 2.128509 1.100639 -0.147844 9 1 0 -0.345798 2.265120 -0.777714 10 6 0 3.159179 0.173891 -0.281288 11 6 0 2.885620 -1.193724 -0.147633 12 1 0 2.343144 2.163385 -0.258741 13 1 0 4.172927 0.507962 -0.493907 14 1 0 3.687445 -1.921753 -0.259810 15 8 0 -1.526174 1.324999 0.616749 16 8 0 -2.050018 -0.079669 -1.486992 17 16 0 -2.139528 -0.103165 -0.026587 18 1 0 0.017959 2.517419 0.983973 19 1 0 -0.976728 -2.218892 0.191782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489044 0.000000 3 C 2.533577 1.403389 0.000000 4 C 3.043992 2.569669 1.504573 0.000000 5 H 2.678207 2.163962 3.412475 4.727442 0.000000 6 H 1.111236 2.137502 3.059847 3.456488 3.082651 7 C 2.489049 1.408668 2.427062 3.840053 1.088818 8 C 3.811714 2.427752 1.407601 2.475268 3.874558 9 H 3.754208 3.255300 2.159984 1.112193 5.334767 10 C 4.299245 2.811232 2.434812 3.774907 3.403651 11 C 3.779224 2.435055 2.808429 4.309850 2.150810 12 H 4.693967 3.414249 2.164595 2.645378 4.964402 13 H 5.387486 3.899576 3.421081 4.631606 4.301531 14 H 4.644429 3.421417 3.897236 5.398277 2.478800 15 O 2.620236 2.905710 2.475201 1.428166 4.964800 16 O 2.660769 3.186925 3.372540 3.095414 4.633344 17 S 1.822018 2.758404 3.058574 2.680466 4.369789 18 H 3.829502 3.325629 2.177185 1.110271 5.427851 19 H 1.106800 2.156551 3.408639 4.051439 2.401021 6 7 8 9 10 6 H 0.000000 7 C 2.994400 0.000000 8 C 4.295753 2.785748 0.000000 9 H 4.358739 4.431234 2.806234 0.000000 10 C 4.775258 2.417961 1.392462 4.111514 0.000000 11 C 4.246063 1.392383 2.416054 4.775214 1.401096 12 H 5.139940 3.875599 1.089861 2.740455 2.150467 13 H 5.840115 3.403974 2.156542 4.856648 1.088345 14 H 5.063800 2.155907 3.402598 5.836539 2.161307 15 O 2.875521 4.313217 3.740541 2.054664 4.907551 16 O 3.574315 4.266059 4.543845 2.984204 5.352920 17 S 2.402466 4.026485 4.436213 3.064382 5.312056 18 H 3.976511 4.506586 2.782570 1.816456 4.118285 19 H 1.772847 2.634777 4.558194 4.630806 4.801556 11 12 13 14 15 11 C 0.000000 12 H 3.402471 0.000000 13 H 2.161666 2.478676 0.000000 14 H 1.088822 4.300640 2.488776 0.000000 15 O 5.137332 4.054751 5.863520 6.204158 0.000000 16 O 5.234074 5.083283 6.329026 6.149613 2.583259 17 S 5.143549 5.028469 6.359163 6.108623 1.682182 18 H 4.824583 2.660106 4.846216 5.892230 1.985212 19 H 4.010475 5.516238 5.867270 4.695396 3.611323 16 17 18 19 16 O 0.000000 17 S 1.463334 0.000000 18 H 4.138485 3.541673 0.000000 19 H 2.923442 2.424065 4.904041 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739276 -1.310472 0.633185 2 6 0 0.546852 -0.643309 0.289642 3 6 0 0.650437 0.746934 0.128415 4 6 0 -0.514679 1.695469 0.209195 5 1 0 1.620567 -2.521928 0.263981 6 1 0 -0.838341 -1.387955 1.737281 7 6 0 1.698262 -1.442209 0.146957 8 6 0 1.903230 1.318625 -0.163168 9 1 0 -0.699369 2.166948 -0.781042 10 6 0 3.037312 0.521708 -0.296335 11 6 0 2.932569 -0.867102 -0.143678 12 1 0 1.986605 2.397999 -0.288852 13 1 0 4.001220 0.973167 -0.523405 14 1 0 3.815624 -1.494183 -0.255555 15 8 0 -1.744796 1.109147 0.636625 16 8 0 -2.113344 -0.375801 -1.444800 17 16 0 -2.186385 -0.390968 0.016632 18 1 0 -0.353219 2.484277 0.973664 19 1 0 -0.774055 -2.347474 0.247927 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1147240 0.7480158 0.6254939 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5729705903 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.007636 -0.004312 0.001130 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.779435120787E-01 A.U. after 17 cycles NFock= 16 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 0.000139346 -0.000510070 0.001335560 2 6 -0.000201424 -0.000449646 0.000160275 3 6 0.001638937 0.001270193 -0.000222512 4 6 -0.001020509 -0.000831924 -0.000300952 5 1 0.000088159 -0.000049752 -0.000051529 6 1 0.000094539 -0.000094844 -0.000694712 7 6 -0.000188166 -0.000390875 0.000263065 8 6 -0.000426059 0.000149431 0.000039120 9 1 -0.000005032 0.000170118 0.000218974 10 6 0.000289805 -0.000687593 -0.000092471 11 6 0.000468911 0.000449426 -0.000201998 12 1 0.000039122 -0.000032887 -0.000086090 13 1 -0.000051210 0.000089588 0.000079993 14 1 -0.000059771 -0.000046274 0.000078473 15 8 0.000317593 0.001497274 0.000792404 16 8 -0.000297057 -0.000036592 -0.000174252 17 16 -0.000960189 -0.000910660 -0.001044362 18 1 0.000262282 0.000270365 0.000110567 19 1 -0.000129282 0.000144721 -0.000209552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638937 RMS 0.000542786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001509758 RMS 0.000289085 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 Swapping is turned off. Update second derivatives using D2CorX and points 21 23 24 DE= -1.59D-04 DEPred=-1.28D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 2.3104D+00 1.4356D+00 Trust test= 1.24D+00 RLast= 4.79D-01 DXMaxT set to 1.44D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00058 0.00617 0.01411 0.01563 0.01669 Eigenvalues --- 0.01965 0.02051 0.02093 0.02115 0.02116 Eigenvalues --- 0.02235 0.04474 0.04532 0.05683 0.06552 Eigenvalues --- 0.07198 0.10014 0.10178 0.11129 0.12213 Eigenvalues --- 0.12999 0.16001 0.16016 0.16025 0.16225 Eigenvalues --- 0.17916 0.20181 0.21219 0.22005 0.22839 Eigenvalues --- 0.22954 0.24630 0.27889 0.29437 0.30916 Eigenvalues --- 0.31954 0.33464 0.34698 0.34808 0.34837 Eigenvalues --- 0.34928 0.35689 0.37377 0.40216 0.42445 Eigenvalues --- 0.44211 0.45022 0.45786 0.47317 0.62838 Eigenvalues --- 0.95424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-1.53381622D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45465 -0.64117 0.18651 Iteration 1 RMS(Cart)= 0.03301776 RMS(Int)= 0.00066430 Iteration 2 RMS(Cart)= 0.00080328 RMS(Int)= 0.00019483 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00019483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81389 0.00058 0.00081 0.00011 0.00093 2.81482 R2 2.09993 -0.00069 0.00064 -0.00182 -0.00118 2.09875 R3 3.44312 0.00082 -0.00262 0.00320 0.00065 3.44376 R4 2.09155 -0.00004 0.00122 0.00041 0.00162 2.09317 R5 2.65202 0.00099 -0.00073 0.00111 0.00021 2.65223 R6 2.66200 0.00034 0.00095 -0.00011 0.00079 2.66279 R7 2.84323 0.00064 0.00042 0.00118 0.00151 2.84474 R8 2.65998 -0.00015 -0.00019 0.00015 -0.00009 2.65989 R9 2.10174 -0.00012 0.00026 -0.00001 0.00025 2.10199 R10 2.69884 0.00017 -0.00040 -0.00094 -0.00136 2.69748 R11 2.09811 0.00032 -0.00013 0.00114 0.00101 2.09912 R12 2.05757 0.00003 0.00017 -0.00012 0.00005 2.05762 R13 2.63122 0.00041 -0.00047 0.00057 0.00015 2.63137 R14 2.63137 0.00049 -0.00049 0.00088 0.00043 2.63180 R15 2.05954 -0.00002 -0.00006 0.00005 -0.00001 2.05953 R16 2.64769 -0.00021 0.00019 -0.00072 -0.00042 2.64726 R17 2.05667 -0.00004 -0.00006 -0.00005 -0.00011 2.05656 R18 2.05758 -0.00002 -0.00004 -0.00012 -0.00016 2.05742 R19 3.17886 0.00151 0.00572 0.00219 0.00799 3.18686 R20 2.76530 0.00016 0.00063 -0.00003 0.00060 2.76590 A1 1.91503 -0.00008 -0.00200 -0.00049 -0.00239 1.91264 A2 1.96256 0.00026 0.00668 0.00523 0.01133 1.97389 A3 1.94618 0.00001 -0.00327 -0.00170 -0.00479 1.94139 A4 1.87612 0.00004 0.00116 -0.00035 0.00089 1.87700 A5 1.85221 0.00005 -0.00076 0.00041 -0.00043 1.85178 A6 1.90720 -0.00030 -0.00206 -0.00334 -0.00513 1.90207 A7 2.13425 0.00017 0.00436 0.00212 0.00591 2.14016 A8 2.06605 -0.00004 -0.00379 -0.00178 -0.00508 2.06097 A9 2.08272 -0.00013 -0.00062 -0.00036 -0.00091 2.08181 A10 2.16663 -0.00065 0.00017 -0.00325 -0.00377 2.16286 A11 2.08499 -0.00002 0.00026 0.00026 0.00065 2.08564 A12 2.03118 0.00068 -0.00055 0.00302 0.00302 2.03420 A13 1.92628 0.00011 -0.00064 0.00080 0.00032 1.92660 A14 2.00893 0.00057 -0.00254 0.00025 -0.00312 2.00580 A15 1.95223 -0.00037 0.00014 -0.00061 -0.00025 1.95198 A16 1.87284 -0.00019 0.00284 0.00172 0.00485 1.87769 A17 1.91348 -0.00010 0.00018 -0.00224 -0.00212 1.91136 A18 1.78325 -0.00004 0.00026 -0.00008 0.00042 1.78367 A19 2.08654 0.00014 0.00000 0.00038 0.00044 2.08697 A20 2.10770 -0.00006 0.00041 0.00007 0.00036 2.10806 A21 2.08895 -0.00008 -0.00041 -0.00045 -0.00080 2.08815 A22 2.10859 0.00000 0.00033 -0.00033 -0.00014 2.10845 A23 2.08773 0.00006 -0.00043 0.00067 0.00031 2.08803 A24 2.08687 -0.00006 0.00010 -0.00034 -0.00017 2.08670 A25 2.08976 0.00013 -0.00017 0.00008 -0.00007 2.08970 A26 2.09888 -0.00017 0.00001 -0.00053 -0.00052 2.09835 A27 2.09453 0.00004 0.00016 0.00045 0.00060 2.09513 A28 2.09258 0.00009 -0.00022 0.00030 0.00010 2.09269 A29 2.09730 -0.00013 -0.00001 -0.00060 -0.00062 2.09667 A30 2.09330 0.00004 0.00024 0.00030 0.00052 2.09382 A31 2.07363 -0.00012 -0.00713 -0.00268 -0.01032 2.06331 A32 1.68789 -0.00038 0.00597 -0.00195 0.00346 1.69135 A33 1.87920 0.00036 0.00052 -0.00142 -0.00096 1.87824 A34 1.92382 0.00017 -0.00789 0.00404 -0.00371 1.92011 D1 -1.58280 -0.00010 -0.03046 -0.01818 -0.04863 -1.63143 D2 1.53889 -0.00007 -0.03325 -0.01947 -0.05268 1.48621 D3 0.50424 0.00007 -0.02607 -0.01557 -0.04177 0.46247 D4 -2.65726 0.00010 -0.02886 -0.01687 -0.04582 -2.70308 D5 2.65342 -0.00012 -0.02625 -0.01735 -0.04373 2.60969 D6 -0.50808 -0.00010 -0.02904 -0.01864 -0.04779 -0.55586 D7 -0.87856 -0.00004 0.02689 0.01145 0.03837 -0.84019 D8 1.10685 0.00008 0.02086 0.01467 0.03547 1.14232 D9 1.23097 0.00005 0.02922 0.01382 0.04302 1.27399 D10 -3.06681 0.00017 0.02318 0.01703 0.04012 -3.02669 D11 -3.04942 -0.00002 0.02789 0.01242 0.04039 -3.00903 D12 -1.06401 0.00011 0.02186 0.01563 0.03749 -1.02652 D13 -0.05883 0.00014 -0.01039 0.00295 -0.00745 -0.06628 D14 3.11361 0.00011 -0.00522 0.00158 -0.00364 3.10997 D15 3.10285 0.00012 -0.00755 0.00427 -0.00331 3.09954 D16 -0.00790 0.00008 -0.00238 0.00290 0.00051 -0.00739 D17 0.02720 -0.00003 0.00304 0.00163 0.00464 0.03184 D18 -3.11608 -0.00007 0.00465 -0.00186 0.00277 -3.11332 D19 -3.13370 -0.00001 0.00039 0.00040 0.00081 -3.13289 D20 0.00621 -0.00004 0.00200 -0.00309 -0.00107 0.00515 D21 -1.98834 -0.00017 0.04412 0.01329 0.05755 -1.93080 D22 0.13440 0.00008 0.04555 0.01638 0.06194 0.19633 D23 2.15945 0.00014 0.04425 0.01601 0.06020 2.21965 D24 1.12327 -0.00015 0.03911 0.01458 0.05380 1.17707 D25 -3.03718 0.00010 0.04053 0.01766 0.05819 -2.97899 D26 -1.01213 0.00016 0.03924 0.01730 0.05645 -0.95567 D27 0.00280 -0.00008 0.00130 -0.00107 0.00022 0.00302 D28 -3.14155 -0.00005 0.00260 -0.00323 -0.00064 3.14100 D29 -3.11030 -0.00008 0.00605 -0.00222 0.00388 -3.10642 D30 0.02854 -0.00006 0.00735 -0.00438 0.00302 0.03156 D31 -0.74520 -0.00025 -0.03703 -0.02054 -0.05744 -0.80265 D32 1.40621 0.00014 -0.03741 -0.01801 -0.05545 1.35077 D33 -2.86472 -0.00007 -0.03601 -0.01988 -0.05574 -2.92047 D34 0.00071 -0.00002 -0.00049 0.00138 0.00088 0.00159 D35 -3.13761 -0.00003 -0.00028 0.00040 0.00011 -3.13750 D36 3.14062 -0.00005 0.00112 -0.00211 -0.00100 3.13962 D37 0.00229 -0.00006 0.00133 -0.00309 -0.00176 0.00053 D38 0.00414 0.00002 0.00022 -0.00065 -0.00041 0.00373 D39 3.13996 0.00007 0.00044 0.00062 0.00107 3.14103 D40 -3.13470 -0.00001 -0.00108 0.00151 0.00045 -3.13425 D41 0.00112 0.00004 -0.00086 0.00278 0.00193 0.00305 D42 -0.00589 0.00003 -0.00063 0.00049 -0.00014 -0.00602 D43 3.13244 0.00004 -0.00083 0.00147 0.00062 3.13307 D44 3.14147 -0.00002 -0.00085 -0.00077 -0.00161 3.13986 D45 -0.00339 -0.00001 -0.00106 0.00021 -0.00085 -0.00423 D46 1.05141 0.00002 0.00367 0.00526 0.00848 1.05988 D47 -0.89739 -0.00026 0.00254 0.00659 0.00903 -0.88836 Item Value Threshold Converged? Maximum Force 0.001510 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.120709 0.001800 NO RMS Displacement 0.032959 0.001200 NO Predicted change in Energy=-3.096854D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818891 -1.203560 0.574353 2 6 0 0.541897 -0.686156 0.259272 3 6 0 0.817094 0.682944 0.119141 4 6 0 -0.230549 1.761773 0.187789 5 1 0 1.381848 -2.680913 0.226806 6 1 0 -0.923828 -1.330546 1.672677 7 6 0 1.591391 -1.617083 0.127110 8 6 0 2.135375 1.101773 -0.141487 9 1 0 -0.377954 2.223020 -0.813605 10 6 0 3.167063 0.174462 -0.265187 11 6 0 2.891764 -1.192768 -0.133532 12 1 0 2.351494 2.164332 -0.251264 13 1 0 4.182838 0.508711 -0.467288 14 1 0 3.693951 -1.921505 -0.237419 15 8 0 -1.508149 1.330680 0.656291 16 8 0 -2.113894 -0.049117 -1.442538 17 16 0 -2.152363 -0.092021 0.019978 18 1 0 0.035591 2.550016 0.923813 19 1 0 -0.978935 -2.206584 0.132499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489538 0.000000 3 C 2.538220 1.403498 0.000000 4 C 3.047750 2.567905 1.505370 0.000000 5 H 2.673314 2.164631 3.412634 4.726394 0.000000 6 H 1.110610 2.135721 3.081952 3.499710 3.038120 7 C 2.486058 1.409088 2.426875 3.839246 1.088844 8 C 3.815058 2.428265 1.407554 2.478229 3.874552 9 H 3.723212 3.234270 2.161016 1.112326 5.312995 10 C 4.300186 2.811978 2.434875 3.777368 3.403265 11 C 3.777589 2.435740 2.808273 4.310614 2.150411 12 H 4.698476 3.414758 2.164738 2.649861 4.964389 13 H 5.388337 3.900263 3.420890 4.634358 4.301280 14 H 4.641137 3.421730 3.896999 5.398985 2.477504 15 O 2.627577 2.903091 2.472821 1.427445 4.962803 16 O 2.660380 3.217950 3.400801 3.079656 4.683297 17 S 1.822361 2.769349 3.070518 2.675460 4.385862 18 H 3.865436 3.342271 2.178119 1.110806 5.446177 19 H 1.107658 2.154229 3.402245 4.038688 2.409808 6 7 8 9 10 6 H 0.000000 7 C 2.966009 0.000000 8 C 4.308838 2.785721 0.000000 9 H 4.371203 4.416974 2.832978 0.000000 10 C 4.770299 2.417907 1.392691 4.130920 0.000000 11 C 4.223757 1.392461 2.416010 4.777151 1.400871 12 H 5.161730 3.875567 1.089858 2.787393 2.150565 13 H 5.834411 3.404101 2.156380 4.884631 1.088286 14 H 5.032056 2.155531 3.402730 5.838621 2.161356 15 O 2.908023 4.310045 3.736859 2.057719 4.903424 16 O 3.572518 4.318733 4.590596 2.927738 5.415224 17 S 2.403052 4.043883 4.453753 3.033613 5.333726 18 H 4.066946 4.518845 2.764302 1.815646 4.106470 19 H 1.772746 2.637066 4.551837 4.569211 4.797586 11 12 13 14 15 11 C 0.000000 12 H 3.402333 0.000000 13 H 2.161780 2.478219 0.000000 14 H 1.088740 4.300750 2.489538 0.000000 15 O 5.133307 4.051602 5.858788 6.199780 0.000000 16 O 5.298873 5.124274 6.396180 6.220065 2.583767 17 S 5.165117 5.044743 6.382248 6.131285 1.686412 18 H 4.825364 2.625446 4.827188 5.892925 1.985317 19 H 4.010101 5.508533 5.863145 4.696165 3.614784 16 17 18 19 16 O 0.000000 17 S 1.463650 0.000000 18 H 4.120121 3.547454 0.000000 19 H 2.902334 2.420945 4.927544 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733062 -1.324147 0.593179 2 6 0 0.552598 -0.646910 0.265837 3 6 0 0.657793 0.744451 0.114654 4 6 0 -0.513332 1.687834 0.182731 5 1 0 1.629619 -2.524424 0.241490 6 1 0 -0.815596 -1.454731 1.692993 7 6 0 1.707149 -1.443752 0.133234 8 6 0 1.913603 1.319074 -0.157295 9 1 0 -0.721522 2.120100 -0.820799 10 6 0 3.050087 0.523711 -0.281347 11 6 0 2.944516 -0.865869 -0.138651 12 1 0 1.997759 2.399211 -0.275667 13 1 0 4.016313 0.977908 -0.492250 14 1 0 3.829085 -1.492011 -0.242759 15 8 0 -1.726113 1.107566 0.662366 16 8 0 -2.170533 -0.351587 -1.423111 17 16 0 -2.195336 -0.387869 0.039879 18 1 0 -0.341331 2.508177 0.911662 19 1 0 -0.771903 -2.342500 0.159179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1318338 0.7422177 0.6201428 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3257701177 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003006 -0.002242 0.000655 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.779871828180E-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 -0.000056887 -0.000493484 0.000676195 2 6 0.000037943 -0.000470359 0.000223076 3 6 0.000888858 0.001130725 -0.000341616 4 6 -0.000275500 -0.000413648 -0.000107453 5 1 0.000064465 -0.000014916 0.000032300 6 1 -0.000070313 0.000043662 -0.000400674 7 6 -0.000218429 -0.000203768 0.000076046 8 6 -0.000617244 0.000048784 -0.000026458 9 1 0.000073754 0.000056600 0.000205092 10 6 0.000180821 -0.000447638 0.000008856 11 6 0.000367388 0.000351247 -0.000124037 12 1 -0.000003371 -0.000043264 -0.000030196 13 1 -0.000020226 0.000054753 0.000026349 14 1 0.000007680 -0.000042949 0.000048454 15 8 0.000053893 0.000276556 0.000199154 16 8 -0.000159406 0.000049894 -0.000053967 17 16 -0.000187485 -0.000146122 -0.000283719 18 1 0.000066511 0.000074217 -0.000006327 19 1 -0.000132452 0.000189709 -0.000121075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130725 RMS 0.000296351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751153 RMS 0.000149310 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 21 24 25 DE= -4.37D-05 DEPred=-3.10D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 2.4144D+00 6.9033D-01 Trust test= 1.41D+00 RLast= 2.30D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00055 0.00564 0.01389 0.01550 0.01613 Eigenvalues --- 0.01960 0.02041 0.02104 0.02115 0.02117 Eigenvalues --- 0.02228 0.04309 0.04483 0.05632 0.06490 Eigenvalues --- 0.07032 0.10165 0.10182 0.11246 0.12119 Eigenvalues --- 0.12932 0.15998 0.16012 0.16016 0.16111 Eigenvalues --- 0.17632 0.20134 0.20485 0.22005 0.22458 Eigenvalues --- 0.22865 0.24564 0.27869 0.28447 0.30892 Eigenvalues --- 0.31606 0.32848 0.34604 0.34804 0.34839 Eigenvalues --- 0.34929 0.35224 0.37129 0.40205 0.42627 Eigenvalues --- 0.43967 0.45714 0.45799 0.47440 0.59689 Eigenvalues --- 0.95117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-5.09121094D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57807 -0.48702 -0.39460 0.30355 Iteration 1 RMS(Cart)= 0.01609078 RMS(Int)= 0.00033469 Iteration 2 RMS(Cart)= 0.00017835 RMS(Int)= 0.00030163 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81482 0.00047 0.00091 0.00060 0.00131 2.81613 R2 2.09875 -0.00039 -0.00151 -0.00056 -0.00207 2.09668 R3 3.44376 0.00027 0.00139 -0.00047 0.00067 3.44443 R4 2.09317 -0.00010 0.00077 -0.00024 0.00053 2.09370 R5 2.65223 0.00075 0.00034 0.00149 0.00205 2.65428 R6 2.66279 0.00017 0.00052 -0.00032 0.00025 2.66304 R7 2.84474 0.00001 0.00048 -0.00032 0.00045 2.84518 R8 2.65989 -0.00044 -0.00072 -0.00096 -0.00160 2.65829 R9 2.10199 -0.00017 -0.00004 -0.00042 -0.00046 2.10153 R10 2.69748 0.00007 -0.00086 -0.00015 -0.00080 2.69668 R11 2.09912 0.00006 0.00096 -0.00036 0.00059 2.09971 R12 2.05762 0.00001 0.00007 -0.00012 -0.00006 2.05756 R13 2.63137 0.00036 0.00044 0.00050 0.00086 2.63223 R14 2.63180 0.00031 0.00052 0.00039 0.00086 2.63267 R15 2.05953 -0.00004 -0.00008 -0.00008 -0.00016 2.05937 R16 2.64726 -0.00017 -0.00023 -0.00065 -0.00101 2.64626 R17 2.05656 -0.00001 -0.00011 0.00003 -0.00008 2.05649 R18 2.05742 0.00003 -0.00009 0.00011 0.00003 2.05745 R19 3.18686 0.00029 0.00456 0.00005 0.00456 3.19142 R20 2.76590 0.00005 0.00022 -0.00009 0.00013 2.76603 A1 1.91264 0.00008 -0.00036 0.00088 0.00040 1.91304 A2 1.97389 0.00003 0.00449 0.00080 0.00564 1.97952 A3 1.94139 0.00008 -0.00237 0.00029 -0.00214 1.93925 A4 1.87700 -0.00010 0.00149 -0.00190 -0.00043 1.87657 A5 1.85178 0.00005 -0.00036 0.00123 0.00092 1.85271 A6 1.90207 -0.00015 -0.00309 -0.00134 -0.00463 1.89744 A7 2.14016 -0.00003 0.00200 0.00046 0.00307 2.14323 A8 2.06097 0.00015 -0.00169 -0.00004 -0.00230 2.05868 A9 2.08181 -0.00012 -0.00035 -0.00036 -0.00074 2.08107 A10 2.16286 -0.00026 -0.00371 0.00014 -0.00242 2.16044 A11 2.08564 0.00003 0.00061 -0.00004 0.00033 2.08596 A12 2.03420 0.00022 0.00304 -0.00004 0.00216 2.03636 A13 1.92660 0.00004 0.00083 0.00030 0.00090 1.92750 A14 2.00580 0.00024 -0.00039 -0.00088 0.00028 2.00609 A15 1.95198 -0.00015 -0.00138 0.00042 -0.00142 1.95056 A16 1.87769 -0.00006 0.00127 0.00120 0.00197 1.87966 A17 1.91136 -0.00006 -0.00194 -0.00050 -0.00235 1.90901 A18 1.78367 -0.00001 0.00157 -0.00058 0.00051 1.78419 A19 2.08697 0.00009 0.00069 0.00007 0.00069 2.08766 A20 2.10806 -0.00006 -0.00020 0.00011 0.00005 2.10811 A21 2.08815 -0.00003 -0.00049 -0.00018 -0.00074 2.08741 A22 2.10845 0.00005 -0.00032 0.00024 0.00012 2.10857 A23 2.08803 -0.00001 0.00037 -0.00009 0.00017 2.08820 A24 2.08670 -0.00003 -0.00004 -0.00014 -0.00029 2.08641 A25 2.08970 0.00008 0.00015 -0.00001 0.00013 2.08982 A26 2.09835 -0.00010 -0.00069 -0.00012 -0.00080 2.09756 A27 2.09513 0.00002 0.00054 0.00013 0.00067 2.09580 A28 2.09269 0.00003 0.00011 0.00007 0.00013 2.09281 A29 2.09667 -0.00005 -0.00061 -0.00004 -0.00063 2.09605 A30 2.09382 0.00002 0.00051 -0.00003 0.00050 2.09432 A31 2.06331 0.00001 -0.00335 -0.00193 -0.00411 2.05919 A32 1.69135 -0.00008 0.00132 0.00104 0.00304 1.69439 A33 1.87824 0.00027 0.00085 0.00111 0.00202 1.88025 A34 1.92011 0.00000 -0.00160 -0.00069 -0.00250 1.91762 D1 -1.63143 -0.00001 -0.02135 -0.00898 -0.03030 -1.66174 D2 1.48621 0.00002 -0.02275 -0.00582 -0.02857 1.45764 D3 0.46247 -0.00005 -0.01681 -0.01025 -0.02685 0.43561 D4 -2.70308 -0.00002 -0.01821 -0.00709 -0.02511 -2.72820 D5 2.60969 -0.00016 -0.01933 -0.01120 -0.03041 2.57928 D6 -0.55586 -0.00013 -0.02073 -0.00804 -0.02867 -0.58453 D7 -0.84019 -0.00002 0.01663 0.00492 0.02148 -0.81871 D8 1.14232 0.00003 0.01563 0.00489 0.02054 1.16287 D9 1.27399 0.00004 0.01999 0.00522 0.02524 1.29922 D10 -3.02669 0.00008 0.01899 0.00518 0.02430 -3.00239 D11 -3.00903 -0.00003 0.01880 0.00499 0.02376 -2.98527 D12 -1.02652 0.00002 0.01780 0.00496 0.02283 -1.00370 D13 -0.06628 0.00012 0.00013 0.00702 0.00725 -0.05903 D14 3.10997 0.00008 -0.00011 0.00492 0.00483 3.11480 D15 3.09954 0.00009 0.00159 0.00382 0.00551 3.10506 D16 -0.00739 0.00005 0.00135 0.00172 0.00309 -0.00430 D17 0.03184 -0.00006 0.00112 -0.00412 -0.00298 0.02885 D18 -3.11332 -0.00003 0.00109 -0.00378 -0.00268 -3.11599 D19 -3.13289 -0.00003 -0.00017 -0.00106 -0.00126 -3.13414 D20 0.00515 -0.00001 -0.00020 -0.00072 -0.00095 0.00420 D21 -1.93080 -0.00014 0.01491 0.00082 0.01547 -1.91533 D22 0.19633 -0.00002 0.01696 0.00200 0.01898 0.21532 D23 2.21965 0.00001 0.01776 0.00096 0.01882 2.23847 D24 1.17707 -0.00011 0.01513 0.00286 0.01780 1.19487 D25 -2.97899 0.00001 0.01718 0.00405 0.02131 -2.95768 D26 -0.95567 0.00005 0.01797 0.00300 0.02115 -0.93452 D27 0.00302 -0.00006 -0.00159 -0.00155 -0.00315 -0.00013 D28 3.14100 -0.00002 -0.00082 -0.00104 -0.00186 3.13914 D29 -3.10642 -0.00009 -0.00176 -0.00350 -0.00532 -3.11174 D30 0.03156 -0.00005 -0.00098 -0.00300 -0.00403 0.02753 D31 -0.80265 -0.00014 -0.01331 -0.00606 -0.01979 -0.82244 D32 1.35077 0.00002 -0.01156 -0.00536 -0.01692 1.33385 D33 -2.92047 -0.00008 -0.01253 -0.00572 -0.01855 -2.93902 D34 0.00159 -0.00003 -0.00073 -0.00049 -0.00121 0.00039 D35 -3.13750 -0.00004 -0.00121 -0.00041 -0.00161 -3.13911 D36 3.13962 0.00000 -0.00075 -0.00014 -0.00090 3.13872 D37 0.00053 -0.00001 -0.00123 -0.00007 -0.00131 -0.00077 D38 0.00373 0.00002 0.00068 0.00035 0.00101 0.00474 D39 3.14103 0.00004 0.00210 0.00002 0.00212 -3.14004 D40 -3.13425 -0.00001 -0.00009 -0.00016 -0.00028 -3.13453 D41 0.00305 0.00001 0.00133 -0.00049 0.00082 0.00387 D42 -0.00602 0.00002 0.00049 0.00067 0.00118 -0.00485 D43 3.13307 0.00003 0.00097 0.00060 0.00158 3.13465 D44 3.13986 0.00000 -0.00092 0.00100 0.00007 3.13993 D45 -0.00423 0.00001 -0.00045 0.00093 0.00048 -0.00375 D46 1.05988 0.00010 -0.00365 0.00293 -0.00028 1.05960 D47 -0.88836 -0.00016 -0.00470 0.00145 -0.00314 -0.89150 Item Value Threshold Converged? Maximum Force 0.000751 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.066573 0.001800 NO RMS Displacement 0.016087 0.001200 NO Predicted change in Energy=-1.130174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818413 -1.207069 0.564458 2 6 0 0.543409 -0.685893 0.256877 3 6 0 0.819479 0.683852 0.113894 4 6 0 -0.230338 1.760978 0.181218 5 1 0 1.386081 -2.680216 0.235556 6 1 0 -0.919835 -1.361060 1.658545 7 6 0 1.594379 -1.616464 0.132784 8 6 0 2.137493 1.101894 -0.144771 9 1 0 -0.391081 2.209903 -0.823449 10 6 0 3.170593 0.174431 -0.260430 11 6 0 2.895993 -1.191889 -0.123638 12 1 0 2.353644 2.163956 -0.258370 13 1 0 4.186758 0.509330 -0.459248 14 1 0 3.699053 -1.920763 -0.219675 15 8 0 -1.499806 1.334024 0.673717 16 8 0 -2.147693 -0.032294 -1.421162 17 16 0 -2.157914 -0.087006 0.041499 18 1 0 0.045152 2.560155 0.902334 19 1 0 -0.981213 -2.198410 0.097270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490231 0.000000 3 C 2.541904 1.404585 0.000000 4 C 3.049919 2.567408 1.505606 0.000000 5 H 2.671729 2.165150 3.413618 4.726517 0.000000 6 H 1.109516 2.135792 3.097228 3.522076 3.013689 7 C 2.485058 1.409219 2.427402 3.839147 1.088815 8 C 3.817289 2.428705 1.406708 2.479371 3.874741 9 H 3.712761 3.228934 2.161689 1.112083 5.309714 10 C 4.301296 2.812447 2.434618 3.778692 3.402865 11 C 3.777634 2.436283 2.808334 4.311184 2.150342 12 H 4.701362 3.415270 2.164013 2.651903 4.964488 13 H 5.389410 3.900691 3.420164 4.635467 4.301133 14 H 4.640229 3.422001 3.897080 5.399634 2.476659 15 O 2.633133 2.903197 2.472895 1.427023 4.963311 16 O 2.662662 3.238060 3.416631 3.075663 4.716329 17 S 1.822715 2.775284 3.076415 2.673970 4.395714 18 H 3.879675 3.346895 2.177553 1.111119 5.450154 19 H 1.107938 2.153522 3.398559 4.030833 2.419781 6 7 8 9 10 6 H 0.000000 7 C 2.952025 0.000000 8 C 4.320341 2.785943 0.000000 9 H 4.380828 4.415600 2.842881 0.000000 10 C 4.771981 2.417927 1.393148 4.140732 0.000000 11 C 4.214895 1.392916 2.416032 4.781923 1.400338 12 H 5.178413 3.875701 1.089771 2.802667 2.150725 13 H 5.836155 3.404399 2.156274 4.897061 1.088245 14 H 5.017480 2.155569 3.403019 5.844326 2.161196 15 O 2.927410 4.309521 3.735472 2.058626 4.902032 16 O 3.571813 4.350568 4.612848 2.910394 5.447403 17 S 2.402268 4.053058 4.460796 3.024174 5.343454 18 H 4.108404 4.520670 2.756963 1.814195 4.100254 19 H 1.772710 2.640757 4.547188 4.541939 4.795395 11 12 13 14 15 11 C 0.000000 12 H 3.402057 0.000000 13 H 2.161679 2.477589 0.000000 14 H 1.088754 4.300762 2.490101 0.000000 15 O 5.132160 4.050513 5.856684 6.198381 0.000000 16 O 5.335447 5.141754 6.429923 6.260537 2.583622 17 S 5.175908 5.050833 6.392279 6.142877 1.688825 18 H 4.822629 2.614067 4.817956 5.889697 1.985588 19 H 4.011809 5.502544 5.860844 4.699195 3.616535 16 17 18 19 16 O 0.000000 17 S 1.463720 0.000000 18 H 4.114365 3.549929 0.000000 19 H 2.891085 2.417802 4.934116 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729876 -1.332703 0.570383 2 6 0 0.556364 -0.649316 0.255173 3 6 0 0.661567 0.743472 0.107067 4 6 0 -0.512272 1.683783 0.176090 5 1 0 1.637436 -2.525156 0.235685 6 1 0 -0.807092 -1.494299 1.665350 7 6 0 1.713118 -1.444230 0.128963 8 6 0 1.917197 1.319293 -0.158739 9 1 0 -0.731080 2.106195 -0.829107 10 6 0 3.055870 0.525297 -0.276443 11 6 0 2.951679 -0.863932 -0.134544 12 1 0 2.000836 2.399469 -0.276319 13 1 0 4.022394 0.981747 -0.480802 14 1 0 3.837753 -1.489018 -0.232149 15 8 0 -1.717662 1.105864 0.675531 16 8 0 -2.201552 -0.336699 -1.412521 17 16 0 -2.198922 -0.387331 0.050321 18 1 0 -0.334010 2.513158 0.893688 19 1 0 -0.771656 -2.338098 0.106745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1393850 0.7390290 0.6173475 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1613868440 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001992 -0.001171 0.000210 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.780014794763E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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 0.000080403 -0.000020393 -0.000159413 2 6 0.000173432 -0.000200179 0.000013820 3 6 -0.000162480 0.000063147 -0.000041803 4 6 0.000131065 -0.000022336 -0.000095822 5 1 0.000013598 0.000008700 0.000042783 6 1 -0.000084322 0.000034501 0.000051905 7 6 -0.000303926 0.000147209 0.000070755 8 6 -0.000316697 0.000054946 0.000030666 9 1 0.000044207 -0.000008978 0.000038569 10 6 0.000122817 -0.000193598 0.000002101 11 6 0.000171743 0.000149549 -0.000050579 12 1 0.000022986 0.000018037 -0.000034684 13 1 0.000013094 0.000024598 -0.000023347 14 1 0.000016352 -0.000028721 0.000016866 15 8 -0.000005185 -0.000631410 -0.000093577 16 8 0.000085606 -0.000067646 0.000075566 17 16 0.000046711 0.000617376 0.000176533 18 1 -0.000063192 -0.000007037 0.000018593 19 1 0.000013789 0.000062235 -0.000038932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631410 RMS 0.000154626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559915 RMS 0.000083747 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 21 24 25 26 DE= -1.43D-05 DEPred=-1.13D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 2.4144D+00 3.2336D-01 Trust test= 1.26D+00 RLast= 1.08D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00471 0.01276 0.01498 0.01597 Eigenvalues --- 0.01966 0.02031 0.02103 0.02115 0.02117 Eigenvalues --- 0.02230 0.04322 0.04479 0.05614 0.06451 Eigenvalues --- 0.07117 0.10097 0.10353 0.11358 0.12155 Eigenvalues --- 0.12985 0.15994 0.16015 0.16029 0.16084 Eigenvalues --- 0.17518 0.20093 0.20661 0.22006 0.22710 Eigenvalues --- 0.23147 0.24674 0.27894 0.28892 0.30902 Eigenvalues --- 0.31645 0.33223 0.34412 0.34803 0.34845 Eigenvalues --- 0.34924 0.35276 0.37401 0.39961 0.42554 Eigenvalues --- 0.43839 0.45158 0.45847 0.48109 0.61342 Eigenvalues --- 0.95568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.43405214D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18353 -0.08580 -0.24793 0.34784 -0.19765 Iteration 1 RMS(Cart)= 0.00931715 RMS(Int)= 0.00019796 Iteration 2 RMS(Cart)= 0.00006871 RMS(Int)= 0.00019032 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81613 -0.00005 -0.00004 0.00047 0.00054 2.81667 R2 2.09668 0.00005 -0.00022 0.00029 0.00007 2.09675 R3 3.44443 -0.00003 0.00026 0.00019 0.00059 3.44502 R4 2.09370 -0.00004 0.00007 0.00011 0.00018 2.09388 R5 2.65428 -0.00007 0.00045 -0.00043 -0.00011 2.65417 R6 2.66304 -0.00021 -0.00012 -0.00019 -0.00035 2.66269 R7 2.84518 -0.00025 0.00033 -0.00079 -0.00062 2.84456 R8 2.65829 -0.00014 0.00008 -0.00058 -0.00055 2.65774 R9 2.10153 -0.00004 -0.00002 -0.00009 -0.00011 2.10142 R10 2.69668 -0.00006 -0.00015 -0.00035 -0.00062 2.69606 R11 2.09971 -0.00001 0.00005 0.00008 0.00012 2.09983 R12 2.05756 -0.00001 -0.00006 0.00006 0.00000 2.05756 R13 2.63223 0.00018 0.00010 0.00040 0.00054 2.63278 R14 2.63267 0.00016 0.00017 0.00027 0.00048 2.63314 R15 2.05937 0.00003 0.00002 0.00003 0.00006 2.05943 R16 2.64626 -0.00010 -0.00028 -0.00001 -0.00020 2.64605 R17 2.05649 0.00002 0.00001 0.00003 0.00004 2.05653 R18 2.05745 0.00003 0.00000 0.00007 0.00007 2.05752 R19 3.19142 -0.00056 0.00034 -0.00044 -0.00005 3.19136 R20 2.76603 -0.00008 0.00000 0.00023 0.00023 2.76626 A1 1.91304 0.00006 -0.00023 0.00029 0.00015 1.91319 A2 1.97952 0.00002 0.00167 0.00121 0.00260 1.98212 A3 1.93925 -0.00003 -0.00032 -0.00095 -0.00120 1.93805 A4 1.87657 -0.00011 -0.00076 -0.00036 -0.00109 1.87548 A5 1.85271 0.00003 0.00036 0.00019 0.00051 1.85321 A6 1.89744 0.00002 -0.00082 -0.00043 -0.00109 1.89635 A7 2.14323 -0.00012 0.00087 0.00028 0.00074 2.14397 A8 2.05868 0.00011 -0.00069 -0.00008 -0.00039 2.05828 A9 2.08107 0.00001 -0.00017 -0.00021 -0.00035 2.08072 A10 2.16044 0.00006 -0.00007 -0.00014 -0.00092 2.15952 A11 2.08596 0.00003 -0.00005 0.00036 0.00045 2.08641 A12 2.03636 -0.00009 0.00016 -0.00020 0.00048 2.03684 A13 1.92750 0.00002 0.00001 0.00004 0.00020 1.92770 A14 2.00609 -0.00004 -0.00040 -0.00164 -0.00298 2.00310 A15 1.95056 0.00002 0.00031 0.00043 0.00102 1.95158 A16 1.87966 0.00002 0.00097 0.00121 0.00248 1.88214 A17 1.90901 -0.00001 -0.00031 -0.00005 -0.00042 1.90859 A18 1.78419 -0.00002 -0.00060 0.00006 -0.00023 1.78395 A19 2.08766 -0.00001 -0.00006 0.00008 0.00007 2.08773 A20 2.10811 0.00003 0.00016 0.00015 0.00022 2.10832 A21 2.08741 -0.00002 -0.00011 -0.00022 -0.00028 2.08713 A22 2.10857 0.00002 0.00006 0.00006 -0.00002 2.10855 A23 2.08820 0.00002 0.00006 0.00007 0.00020 2.08840 A24 2.08641 -0.00003 -0.00012 -0.00013 -0.00018 2.08622 A25 2.08982 -0.00006 -0.00004 -0.00019 -0.00022 2.08960 A26 2.09756 0.00001 -0.00001 -0.00013 -0.00014 2.09741 A27 2.09580 0.00005 0.00005 0.00033 0.00037 2.09617 A28 2.09281 -0.00004 0.00006 -0.00015 -0.00006 2.09275 A29 2.09605 0.00000 -0.00004 -0.00011 -0.00017 2.09587 A30 2.09432 0.00003 -0.00002 0.00026 0.00023 2.09456 A31 2.05919 0.00008 -0.00147 -0.00167 -0.00388 2.05531 A32 1.69439 -0.00002 -0.00012 -0.00075 -0.00133 1.69306 A33 1.88025 -0.00011 -0.00056 -0.00009 -0.00071 1.87954 A34 1.91762 0.00003 0.00070 -0.00135 -0.00051 1.91710 D1 -1.66174 0.00002 -0.00683 -0.00789 -0.01472 -1.67646 D2 1.45764 0.00001 -0.00675 -0.00837 -0.01512 1.44252 D3 0.43561 -0.00007 -0.00682 -0.00734 -0.01428 0.42133 D4 -2.72820 -0.00008 -0.00674 -0.00782 -0.01468 -2.74288 D5 2.57928 -0.00004 -0.00691 -0.00773 -0.01472 2.56456 D6 -0.58453 -0.00005 -0.00683 -0.00822 -0.01512 -0.59965 D7 -0.81871 0.00001 0.00440 0.00435 0.00881 -0.80990 D8 1.16287 0.00000 0.00497 0.00257 0.00752 1.17039 D9 1.29922 0.00002 0.00467 0.00523 0.00988 1.30911 D10 -3.00239 0.00001 0.00524 0.00345 0.00860 -2.99379 D11 -2.98527 0.00001 0.00427 0.00505 0.00936 -2.97591 D12 -1.00370 0.00000 0.00485 0.00327 0.00808 -0.99562 D13 -0.05903 0.00003 0.00070 0.00194 0.00258 -0.05645 D14 3.11480 0.00002 0.00070 0.00159 0.00228 3.11708 D15 3.10506 0.00004 0.00062 0.00243 0.00298 3.10803 D16 -0.00430 0.00003 0.00062 0.00208 0.00268 -0.00162 D17 0.02885 -0.00003 0.00001 -0.00182 -0.00181 0.02705 D18 -3.11599 -0.00001 -0.00102 -0.00032 -0.00133 -3.11733 D19 -3.13414 -0.00003 0.00009 -0.00227 -0.00217 -3.13631 D20 0.00420 -0.00002 -0.00095 -0.00078 -0.00170 0.00250 D21 -1.91533 -0.00005 0.00778 0.00668 0.01461 -1.90072 D22 0.21532 -0.00003 0.00878 0.00712 0.01587 0.23118 D23 2.23847 -0.00007 0.00796 0.00641 0.01429 2.25276 D24 1.19487 -0.00003 0.00777 0.00703 0.01491 1.20977 D25 -2.95768 -0.00002 0.00877 0.00747 0.01616 -2.94151 D26 -0.93452 -0.00005 0.00794 0.00676 0.01459 -0.91993 D27 -0.00013 -0.00001 0.00003 -0.00170 -0.00167 -0.00180 D28 3.13914 -0.00002 -0.00077 -0.00076 -0.00153 3.13761 D29 -3.11174 -0.00003 0.00007 -0.00203 -0.00192 -3.11366 D30 0.02753 -0.00003 -0.00073 -0.00108 -0.00178 0.02575 D31 -0.82244 -0.00007 -0.01097 -0.01004 -0.02078 -0.84322 D32 1.33385 -0.00006 -0.01047 -0.01019 -0.02067 1.31317 D33 -2.93902 -0.00007 -0.01070 -0.00974 -0.02028 -2.95930 D34 0.00039 0.00000 0.00061 -0.00094 -0.00034 0.00004 D35 -3.13911 0.00000 0.00043 -0.00068 -0.00025 -3.13937 D36 3.13872 0.00001 -0.00043 0.00055 0.00013 3.13886 D37 -0.00077 0.00001 -0.00061 0.00082 0.00022 -0.00056 D38 0.00474 -0.00001 -0.00037 -0.00001 -0.00038 0.00436 D39 -3.14004 -0.00001 -0.00037 0.00055 0.00018 -3.13986 D40 -3.13453 0.00000 0.00042 -0.00096 -0.00052 -3.13505 D41 0.00387 0.00000 0.00043 -0.00039 0.00004 0.00391 D42 -0.00485 0.00002 0.00005 0.00134 0.00138 -0.00346 D43 3.13465 0.00002 0.00023 0.00107 0.00130 3.13595 D44 3.13993 0.00001 0.00005 0.00078 0.00082 3.14075 D45 -0.00375 0.00002 0.00022 0.00051 0.00074 -0.00302 D46 1.05960 0.00004 0.00431 0.00422 0.00823 1.06783 D47 -0.89150 0.00017 0.00479 0.00502 0.00973 -0.88177 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.035547 0.001800 NO RMS Displacement 0.009317 0.001200 NO Predicted change in Energy=-2.631400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818637 -1.208520 0.558343 2 6 0 0.543972 -0.686196 0.254837 3 6 0 0.820187 0.683411 0.111411 4 6 0 -0.230411 1.759395 0.177440 5 1 0 1.388246 -2.679768 0.240791 6 1 0 -0.918599 -1.376122 1.650601 7 6 0 1.595848 -1.616110 0.135696 8 6 0 2.138041 1.101831 -0.145873 9 1 0 -0.401661 2.197543 -0.830179 10 6 0 3.172200 0.174727 -0.257931 11 6 0 2.898174 -1.191309 -0.118294 12 1 0 2.353820 2.163813 -0.261200 13 1 0 4.188449 0.510134 -0.455588 14 1 0 3.701842 -1.920098 -0.210217 15 8 0 -1.492108 1.332327 0.688509 16 8 0 -2.159938 -0.018547 -1.409639 17 16 0 -2.160208 -0.082440 0.052808 18 1 0 0.049626 2.566995 0.887434 19 1 0 -0.983101 -2.193607 0.078460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490517 0.000000 3 C 2.542615 1.404524 0.000000 4 C 3.049527 2.566433 1.505277 0.000000 5 H 2.671281 2.165022 3.413268 4.725487 0.000000 6 H 1.109554 2.136180 3.103894 3.532035 3.001431 7 C 2.484854 1.409034 2.426939 3.838098 1.088812 8 C 3.817798 2.428717 1.406417 2.479211 3.874556 9 H 3.701774 3.222955 2.161505 1.112024 5.304611 10 C 4.301913 2.812775 2.434572 3.778689 3.402845 11 C 3.777938 2.436521 2.808090 4.310703 2.150426 12 H 4.701996 3.415318 2.163900 2.652209 4.964333 13 H 5.390058 3.901041 3.420044 4.635483 4.301343 14 H 4.640233 3.422124 3.896876 5.399219 2.476537 15 O 2.631807 2.899678 2.469988 1.426695 4.959213 16 O 2.662345 3.244590 3.418696 3.066427 4.732402 17 S 1.823029 2.778115 3.077777 2.670581 4.401474 18 H 3.888019 3.350793 2.178042 1.111184 5.453308 19 H 1.108031 2.152986 3.395610 4.025241 2.426106 6 7 8 9 10 6 H 0.000000 7 C 2.945331 0.000000 8 C 4.325577 2.785759 0.000000 9 H 4.380934 4.412132 2.849376 0.000000 10 C 4.773077 2.418042 1.393400 4.146292 0.000000 11 C 4.210807 1.393205 2.416000 4.783306 1.400230 12 H 5.186024 3.875547 1.089801 2.813815 2.150865 13 H 5.837459 3.404718 2.156433 4.904771 1.088268 14 H 5.010691 2.155754 3.403185 5.846201 2.161271 15 O 2.930909 4.305154 3.731930 2.060119 4.898118 16 O 3.570575 4.364195 4.617897 2.887623 5.458524 17 S 2.401697 4.057951 4.462836 3.011723 5.347641 18 H 4.131351 4.522641 2.752436 1.813932 4.096983 19 H 1.773153 2.643437 4.544421 4.521714 4.794653 11 12 13 14 15 11 C 0.000000 12 H 3.401998 0.000000 13 H 2.161824 2.477560 0.000000 14 H 1.088791 4.300941 2.490586 0.000000 15 O 5.127792 4.047775 5.852665 6.193795 0.000000 16 O 5.350462 5.143503 6.441408 6.278135 2.583231 17 S 5.181321 5.051801 6.396487 6.148967 1.688797 18 H 4.821884 2.605998 4.812924 5.888763 1.985176 19 H 4.013429 5.498866 5.860064 4.701791 3.614341 16 17 18 19 16 O 0.000000 17 S 1.463843 0.000000 18 H 4.104113 3.549573 0.000000 19 H 2.886221 2.417285 4.938046 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728853 -1.337693 0.556556 2 6 0 0.557787 -0.651213 0.248431 3 6 0 0.662111 0.741894 0.103315 4 6 0 -0.513248 1.679800 0.172025 5 1 0 1.642011 -2.525123 0.232903 6 1 0 -0.803979 -1.515295 1.649224 7 6 0 1.716193 -1.444063 0.126518 8 6 0 1.917328 1.319780 -0.158385 9 1 0 -0.740442 2.092424 -0.835309 10 6 0 3.057828 0.527535 -0.273160 11 6 0 2.955222 -0.861762 -0.131843 12 1 0 1.999800 2.400178 -0.275027 13 1 0 4.024201 0.985815 -0.474230 14 1 0 3.842543 -1.485690 -0.225872 15 8 0 -1.710893 1.100524 0.687336 16 8 0 -2.213011 -0.324612 -1.407884 17 16 0 -2.200897 -0.386611 0.054595 18 1 0 -0.333032 2.516523 0.880648 19 1 0 -0.771735 -2.336027 0.077782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1451836 0.7379249 0.6165900 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1627057651 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001595 -0.000491 0.000005 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.780053326674E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 0.000014411 -0.000100826 -0.000227220 2 6 -0.000012291 -0.000277816 0.000117751 3 6 -0.000048760 0.000085463 -0.000072207 4 6 0.000227359 0.000245372 -0.000026918 5 1 0.000012145 0.000004790 0.000015619 6 1 -0.000023077 0.000021724 0.000021724 7 6 -0.000100825 0.000082094 0.000047391 8 6 -0.000037739 -0.000001090 -0.000001359 9 1 -0.000013251 0.000014022 0.000007872 10 6 0.000025379 -0.000130478 0.000030872 11 6 0.000025315 0.000117570 -0.000046273 12 1 0.000021205 0.000002472 -0.000016387 13 1 -0.000009390 0.000001831 -0.000022392 14 1 -0.000006921 -0.000004441 0.000013134 15 8 -0.000331601 -0.000351880 -0.000162918 16 8 0.000048616 0.000000252 0.000048571 17 16 0.000198066 0.000288406 0.000281102 18 1 -0.000031521 -0.000032709 -0.000000423 19 1 0.000042882 0.000035247 -0.000007939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351880 RMS 0.000119361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335194 RMS 0.000058604 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 24 25 26 27 DE= -3.85D-06 DEPred=-2.63D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 6.84D-02 DXNew= 2.4144D+00 2.0513D-01 Trust test= 1.46D+00 RLast= 6.84D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00448 0.01022 0.01472 0.01601 Eigenvalues --- 0.01968 0.02035 0.02102 0.02114 0.02116 Eigenvalues --- 0.02234 0.04272 0.04493 0.05620 0.06445 Eigenvalues --- 0.07190 0.10085 0.10429 0.11288 0.12103 Eigenvalues --- 0.13005 0.15991 0.16016 0.16029 0.16065 Eigenvalues --- 0.17409 0.20059 0.21412 0.22005 0.22796 Eigenvalues --- 0.22897 0.24613 0.27907 0.29142 0.30897 Eigenvalues --- 0.31655 0.33555 0.34768 0.34803 0.34892 Eigenvalues --- 0.35001 0.35221 0.37618 0.39976 0.42289 Eigenvalues --- 0.43873 0.44136 0.46042 0.47497 0.60982 Eigenvalues --- 0.95373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.65970120D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08405 0.13761 -0.34108 0.11697 0.00244 Iteration 1 RMS(Cart)= 0.00287291 RMS(Int)= 0.00002893 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00002872 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81667 -0.00012 0.00022 -0.00045 -0.00024 2.81642 R2 2.09675 0.00002 -0.00032 0.00010 -0.00021 2.09654 R3 3.44502 -0.00006 0.00014 0.00031 0.00043 3.44546 R4 2.09388 -0.00003 -0.00007 0.00007 0.00000 2.09387 R5 2.65417 0.00018 0.00043 0.00016 0.00061 2.65477 R6 2.66269 -0.00013 -0.00007 -0.00027 -0.00033 2.66235 R7 2.84456 0.00007 -0.00014 0.00025 0.00013 2.84469 R8 2.65774 0.00001 -0.00039 0.00016 -0.00023 2.65752 R9 2.10142 0.00000 -0.00014 0.00003 -0.00012 2.10130 R10 2.69606 0.00019 -0.00006 0.00043 0.00038 2.69644 R11 2.09983 -0.00003 0.00002 0.00004 0.00007 2.09990 R12 2.05756 -0.00001 -0.00002 0.00002 0.00000 2.05756 R13 2.63278 0.00001 0.00022 0.00007 0.00029 2.63306 R14 2.63314 0.00004 0.00018 0.00018 0.00036 2.63350 R15 2.05943 0.00001 -0.00003 0.00008 0.00004 2.05947 R16 2.64605 -0.00011 -0.00019 -0.00024 -0.00045 2.64560 R17 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R18 2.05752 0.00000 0.00003 -0.00001 0.00002 2.05754 R19 3.19136 -0.00034 0.00002 -0.00087 -0.00086 3.19051 R20 2.76626 -0.00005 -0.00003 0.00006 0.00003 2.76629 A1 1.91319 0.00003 0.00040 0.00010 0.00049 1.91369 A2 1.98212 -0.00005 0.00007 0.00059 0.00073 1.98285 A3 1.93805 -0.00002 0.00002 -0.00068 -0.00068 1.93737 A4 1.87548 -0.00006 -0.00030 -0.00019 -0.00050 1.87498 A5 1.85321 0.00001 0.00030 0.00023 0.00054 1.85376 A6 1.89635 0.00008 -0.00049 -0.00007 -0.00059 1.89576 A7 2.14397 0.00000 0.00000 0.00039 0.00046 2.14443 A8 2.05828 0.00000 0.00009 -0.00036 -0.00033 2.05795 A9 2.08072 0.00000 -0.00008 -0.00002 -0.00011 2.08061 A10 2.15952 0.00005 -0.00017 0.00013 0.00006 2.15958 A11 2.08641 -0.00006 0.00003 -0.00014 -0.00013 2.08628 A12 2.03684 0.00001 0.00017 0.00003 0.00011 2.03696 A13 1.92770 0.00003 0.00018 0.00043 0.00059 1.92829 A14 2.00310 -0.00012 0.00021 -0.00031 0.00003 2.00314 A15 1.95158 0.00006 -0.00020 0.00009 -0.00015 1.95143 A16 1.88214 0.00001 0.00004 -0.00019 -0.00019 1.88196 A17 1.90859 -0.00001 -0.00031 0.00008 -0.00022 1.90837 A18 1.78395 0.00003 0.00005 -0.00014 -0.00014 1.78381 A19 2.08773 0.00000 0.00011 0.00003 0.00013 2.08786 A20 2.10832 0.00002 -0.00002 0.00016 0.00015 2.10848 A21 2.08713 -0.00002 -0.00009 -0.00019 -0.00028 2.08684 A22 2.10855 0.00000 0.00004 0.00008 0.00014 2.10869 A23 2.08840 0.00002 0.00002 0.00020 0.00021 2.08861 A24 2.08622 -0.00003 -0.00006 -0.00028 -0.00035 2.08588 A25 2.08960 0.00001 0.00002 -0.00007 -0.00005 2.08954 A26 2.09741 -0.00001 -0.00013 -0.00009 -0.00021 2.09720 A27 2.09617 0.00000 0.00011 0.00016 0.00027 2.09644 A28 2.09275 0.00002 0.00001 0.00000 0.00001 2.09276 A29 2.09587 -0.00002 -0.00008 -0.00016 -0.00024 2.09564 A30 2.09456 0.00000 0.00007 0.00016 0.00023 2.09478 A31 2.05531 0.00002 0.00005 0.00053 0.00068 2.05599 A32 1.69306 0.00016 0.00011 0.00072 0.00091 1.69397 A33 1.87954 -0.00008 0.00050 -0.00090 -0.00038 1.87917 A34 1.91710 -0.00006 -0.00010 0.00019 0.00007 1.91717 D1 -1.67646 -0.00001 -0.00194 -0.00397 -0.00591 -1.68236 D2 1.44252 0.00000 -0.00108 -0.00349 -0.00457 1.43795 D3 0.42133 -0.00010 -0.00198 -0.00374 -0.00571 0.41562 D4 -2.74288 -0.00008 -0.00112 -0.00327 -0.00437 -2.74725 D5 2.56456 -0.00003 -0.00257 -0.00391 -0.00647 2.55809 D6 -0.59965 -0.00002 -0.00172 -0.00343 -0.00514 -0.60479 D7 -0.80990 0.00003 0.00073 0.00289 0.00362 -0.80628 D8 1.17039 0.00001 0.00080 0.00314 0.00395 1.17434 D9 1.30911 -0.00001 0.00109 0.00326 0.00435 1.31346 D10 -2.99379 -0.00003 0.00116 0.00351 0.00469 -2.98910 D11 -2.97591 0.00002 0.00104 0.00340 0.00444 -2.97147 D12 -0.99562 0.00000 0.00111 0.00366 0.00477 -0.99085 D13 -0.05645 0.00001 0.00279 0.00237 0.00517 -0.05128 D14 3.11708 0.00002 0.00174 0.00174 0.00348 3.12056 D15 3.10803 0.00000 0.00193 0.00189 0.00382 3.11186 D16 -0.00162 0.00001 0.00087 0.00126 0.00213 0.00051 D17 0.02705 -0.00002 -0.00139 -0.00118 -0.00257 0.02447 D18 -3.11733 -0.00002 -0.00107 -0.00177 -0.00284 -3.12017 D19 -3.13631 -0.00001 -0.00056 -0.00072 -0.00128 -3.13760 D20 0.00250 -0.00001 -0.00024 -0.00131 -0.00155 0.00095 D21 -1.90072 0.00002 -0.00255 -0.00036 -0.00294 -1.90366 D22 0.23118 -0.00003 -0.00221 -0.00050 -0.00270 0.22848 D23 2.25276 -0.00003 -0.00215 -0.00083 -0.00297 2.24980 D24 1.20977 0.00001 -0.00153 0.00025 -0.00130 1.20848 D25 -2.94151 -0.00004 -0.00118 0.00011 -0.00106 -2.94257 D26 -0.91993 -0.00004 -0.00112 -0.00022 -0.00132 -0.92125 D27 -0.00180 0.00000 -0.00088 -0.00033 -0.00121 -0.00301 D28 3.13761 -0.00001 -0.00048 -0.00081 -0.00129 3.13632 D29 -3.11366 0.00001 -0.00186 -0.00092 -0.00279 -3.11644 D30 0.02575 0.00000 -0.00146 -0.00140 -0.00286 0.02288 D31 -0.84322 0.00005 0.00103 0.00006 0.00106 -0.84216 D32 1.31317 0.00002 0.00144 0.00026 0.00171 1.31488 D33 -2.95930 0.00003 0.00114 0.00021 0.00132 -2.95798 D34 0.00004 0.00001 -0.00040 0.00041 0.00001 0.00005 D35 -3.13937 0.00000 -0.00040 0.00025 -0.00015 -3.13951 D36 3.13886 0.00000 -0.00008 -0.00018 -0.00026 3.13860 D37 -0.00056 0.00000 -0.00007 -0.00034 -0.00041 -0.00097 D38 0.00436 0.00000 0.00024 -0.00058 -0.00034 0.00402 D39 -3.13986 -0.00001 0.00036 -0.00054 -0.00018 -3.14004 D40 -3.13505 0.00001 -0.00016 -0.00010 -0.00026 -3.13531 D41 0.00391 0.00000 -0.00004 -0.00006 -0.00010 0.00382 D42 -0.00346 0.00000 0.00040 0.00054 0.00094 -0.00252 D43 3.13595 0.00001 0.00039 0.00070 0.00109 3.13704 D44 3.14075 0.00001 0.00028 0.00050 0.00078 3.14153 D45 -0.00302 0.00002 0.00028 0.00066 0.00093 -0.00209 D46 1.06783 0.00001 -0.00044 -0.00117 -0.00154 1.06629 D47 -0.88177 0.00004 -0.00101 -0.00055 -0.00154 -0.88331 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.012922 0.001800 NO RMS Displacement 0.002873 0.001200 NO Predicted change in Energy=-1.266249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818615 -1.209253 0.556142 2 6 0 0.544182 -0.686249 0.255297 3 6 0 0.820250 0.683552 0.110314 4 6 0 -0.230047 1.759808 0.178285 5 1 0 1.389456 -2.679338 0.246160 6 1 0 -0.919630 -1.381194 1.647513 7 6 0 1.596434 -1.615793 0.138717 8 6 0 2.137805 1.101598 -0.148446 9 1 0 -0.401988 2.199826 -0.828334 10 6 0 3.172321 0.174438 -0.259084 11 6 0 2.898801 -1.191109 -0.116086 12 1 0 2.353577 2.163338 -0.266217 13 1 0 4.188273 0.509933 -0.458090 14 1 0 3.702620 -1.920020 -0.205813 15 8 0 -1.491782 1.332443 0.689575 16 8 0 -2.163199 -0.016966 -1.407987 17 16 0 -2.160669 -0.081664 0.054439 18 1 0 0.050644 2.566239 0.889403 19 1 0 -0.982692 -2.192131 0.071621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490387 0.000000 3 C 2.543099 1.404845 0.000000 4 C 3.050329 2.566818 1.505347 0.000000 5 H 2.670734 2.164943 3.413427 4.725824 0.000000 6 H 1.109441 2.136342 3.106983 3.535541 2.996807 7 C 2.484347 1.408857 2.426985 3.838265 1.088812 8 C 3.817970 2.428795 1.406297 2.479257 3.874432 9 H 3.702994 3.224736 2.161946 1.111963 5.307546 10 C 4.301949 2.812915 2.434726 3.778994 3.402634 11 C 3.777750 2.436604 2.808199 4.310945 2.150388 12 H 4.702493 3.415558 2.163939 2.652457 4.964230 13 H 5.390101 3.901176 3.420059 4.635592 4.301255 14 H 4.639755 3.422067 3.896996 5.399493 2.476200 15 O 2.632713 2.899804 2.470242 1.426897 4.959087 16 O 2.662191 3.247209 3.420078 3.067615 4.737699 17 S 1.823259 2.778864 3.078076 2.670891 4.403187 18 H 3.888574 3.350276 2.178022 1.111218 5.451812 19 H 1.108031 2.152385 3.394357 4.024385 2.427946 6 7 8 9 10 6 H 0.000000 7 C 2.943141 0.000000 8 C 4.328699 2.785635 0.000000 9 H 4.384230 4.414502 2.849369 0.000000 10 C 4.774848 2.417973 1.393589 4.147521 0.000000 11 C 4.210324 1.393356 2.415919 4.785492 1.399993 12 H 5.190371 3.875445 1.089825 2.812551 2.150841 13 H 5.839572 3.404779 2.156471 4.905437 1.088264 14 H 5.009026 2.155753 3.403251 5.848801 2.161206 15 O 2.934081 4.304953 3.732221 2.060109 4.898448 16 O 3.569828 4.368453 4.619120 2.889987 5.461171 17 S 2.401425 4.059123 4.462975 3.012878 5.348333 18 H 4.135020 4.521326 2.752916 1.813768 4.096902 19 H 1.773424 2.643589 4.542532 4.520666 4.793136 11 12 13 14 15 11 C 0.000000 12 H 3.401782 0.000000 13 H 2.161770 2.477232 0.000000 14 H 1.088801 4.300858 2.490818 0.000000 15 O 5.127828 4.048544 5.852921 6.193710 0.000000 16 O 5.354574 5.143795 6.443689 6.282887 2.582919 17 S 5.182487 5.051857 6.397010 6.150239 1.688344 18 H 4.820857 2.607927 4.812911 5.887524 1.985261 19 H 4.012888 5.496812 5.858381 4.701400 3.614369 16 17 18 19 16 O 0.000000 17 S 1.463859 0.000000 18 H 4.105124 3.549430 0.000000 19 H 2.883433 2.417023 4.937473 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728322 -1.339281 0.552595 2 6 0 0.558335 -0.651599 0.247867 3 6 0 0.662259 0.741834 0.102488 4 6 0 -0.512995 1.679782 0.173911 5 1 0 1.643829 -2.524706 0.235602 6 1 0 -0.804015 -1.522340 1.644208 7 6 0 1.717221 -1.443725 0.127875 8 6 0 1.917143 1.319768 -0.160054 9 1 0 -0.741094 2.095067 -0.832056 10 6 0 3.058152 0.527812 -0.274050 11 6 0 2.956224 -0.861084 -0.130663 12 1 0 1.999454 2.400046 -0.278136 13 1 0 4.024153 0.986493 -0.475969 14 1 0 3.843830 -1.484877 -0.223002 15 8 0 -1.710582 1.099527 0.688813 16 8 0 -2.216029 -0.322751 -1.407164 17 16 0 -2.201143 -0.386550 0.055228 18 1 0 -0.332182 2.514802 0.884442 19 1 0 -0.770899 -2.334941 0.068259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1457000 0.7375776 0.6163180 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1413399065 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000355 -0.000109 -0.000032 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.780071400709E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 -0.000105572 -0.000005846 -0.000211651 2 6 0.000031535 -0.000004774 0.000036631 3 6 -0.000134022 -0.000056293 0.000019282 4 6 0.000172540 0.000164481 -0.000038950 5 1 0.000002227 -0.000000567 0.000012385 6 1 -0.000001277 -0.000008125 0.000055724 7 6 -0.000006403 0.000049482 -0.000006508 8 6 0.000009668 -0.000018716 -0.000006837 9 1 -0.000009061 -0.000013312 -0.000009020 10 6 -0.000027324 0.000013014 0.000024652 11 6 -0.000020691 0.000006655 0.000001866 12 1 0.000002096 -0.000001923 0.000002409 13 1 -0.000004785 -0.000004398 -0.000020048 14 1 -0.000003303 0.000001518 -0.000000150 15 8 -0.000176812 -0.000269266 -0.000135638 16 8 0.000046515 -0.000006990 0.000048548 17 16 0.000224237 0.000219422 0.000216272 18 1 -0.000026201 -0.000053709 -0.000002302 19 1 0.000026634 -0.000010653 0.000013334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269266 RMS 0.000086233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287315 RMS 0.000043403 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 24 25 26 27 28 DE= -1.81D-06 DEPred=-1.27D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 2.4144D+00 6.2540D-02 Trust test= 1.43D+00 RLast= 2.08D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00357 0.01061 0.01463 0.01600 Eigenvalues --- 0.01961 0.02039 0.02105 0.02112 0.02118 Eigenvalues --- 0.02236 0.04336 0.04507 0.05608 0.06433 Eigenvalues --- 0.07122 0.10221 0.10462 0.11243 0.12099 Eigenvalues --- 0.13020 0.15998 0.16017 0.16026 0.16075 Eigenvalues --- 0.17457 0.20101 0.21085 0.22009 0.22344 Eigenvalues --- 0.23052 0.24630 0.27910 0.28564 0.30956 Eigenvalues --- 0.31365 0.31809 0.34773 0.34808 0.34834 Eigenvalues --- 0.34928 0.35480 0.36888 0.39935 0.41261 Eigenvalues --- 0.43536 0.44119 0.45856 0.47597 0.61131 Eigenvalues --- 0.95002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.93067453D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58471 -0.48312 -0.17309 0.06503 0.00647 Iteration 1 RMS(Cart)= 0.00301582 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81642 -0.00004 -0.00019 0.00021 0.00002 2.81645 R2 2.09654 0.00006 0.00004 0.00012 0.00015 2.09669 R3 3.44546 -0.00012 0.00026 -0.00060 -0.00034 3.44512 R4 2.09387 0.00000 -0.00003 0.00016 0.00013 2.09400 R5 2.65477 -0.00002 0.00019 -0.00010 0.00010 2.65487 R6 2.66235 -0.00005 -0.00025 0.00012 -0.00014 2.66222 R7 2.84469 -0.00005 -0.00003 -0.00013 -0.00016 2.84454 R8 2.65752 -0.00001 -0.00007 -0.00008 -0.00015 2.65737 R9 2.10130 0.00000 -0.00005 -0.00002 -0.00007 2.10123 R10 2.69644 0.00006 0.00023 0.00009 0.00031 2.69676 R11 2.09990 -0.00005 0.00000 -0.00019 -0.00019 2.09971 R12 2.05756 0.00000 0.00000 0.00004 0.00004 2.05760 R13 2.63306 -0.00003 0.00016 -0.00006 0.00010 2.63316 R14 2.63350 -0.00004 0.00019 -0.00011 0.00008 2.63358 R15 2.05947 0.00000 0.00004 -0.00002 0.00003 2.05950 R16 2.64560 -0.00002 -0.00021 0.00002 -0.00019 2.64542 R17 2.05652 0.00000 0.00001 -0.00002 -0.00001 2.05651 R18 2.05754 0.00000 0.00002 -0.00001 0.00001 2.05754 R19 3.19051 -0.00029 -0.00088 -0.00028 -0.00116 3.18935 R20 2.76629 -0.00005 0.00003 0.00008 0.00011 2.76640 A1 1.91369 0.00001 0.00029 -0.00016 0.00013 1.91382 A2 1.98285 -0.00007 0.00021 0.00039 0.00061 1.98346 A3 1.93737 0.00001 -0.00034 -0.00022 -0.00056 1.93681 A4 1.87498 -0.00001 -0.00038 0.00011 -0.00026 1.87472 A5 1.85376 -0.00001 0.00031 -0.00011 0.00020 1.85396 A6 1.89576 0.00008 -0.00009 -0.00003 -0.00013 1.89562 A7 2.14443 -0.00001 0.00009 0.00036 0.00046 2.14489 A8 2.05795 0.00000 -0.00003 -0.00028 -0.00033 2.05763 A9 2.08061 0.00001 -0.00004 -0.00008 -0.00012 2.08049 A10 2.15958 0.00007 0.00014 0.00023 0.00038 2.15996 A11 2.08628 -0.00001 -0.00006 0.00003 -0.00004 2.08624 A12 2.03696 -0.00006 -0.00006 -0.00026 -0.00033 2.03663 A13 1.92829 0.00001 0.00030 0.00011 0.00041 1.92870 A14 2.00314 -0.00009 -0.00028 -0.00065 -0.00092 2.00222 A15 1.95143 0.00004 0.00012 0.00007 0.00018 1.95162 A16 1.88196 0.00002 -0.00003 0.00028 0.00025 1.88220 A17 1.90837 0.00001 0.00001 0.00033 0.00034 1.90871 A18 1.78381 0.00001 -0.00014 -0.00012 -0.00027 1.78355 A19 2.08786 0.00000 0.00003 0.00002 0.00005 2.08791 A20 2.10848 0.00001 0.00011 0.00005 0.00016 2.10863 A21 2.08684 0.00000 -0.00014 -0.00007 -0.00021 2.08664 A22 2.10869 0.00001 0.00007 0.00006 0.00013 2.10883 A23 2.08861 0.00000 0.00013 -0.00006 0.00007 2.08868 A24 2.08588 0.00000 -0.00020 0.00000 -0.00020 2.08568 A25 2.08954 0.00000 -0.00006 -0.00002 -0.00008 2.08946 A26 2.09720 0.00000 -0.00008 0.00000 -0.00008 2.09712 A27 2.09644 0.00000 0.00014 0.00002 0.00016 2.09660 A28 2.09276 0.00000 -0.00001 -0.00004 -0.00005 2.09271 A29 2.09564 0.00000 -0.00011 0.00000 -0.00011 2.09552 A30 2.09478 0.00000 0.00012 0.00005 0.00016 2.09495 A31 2.05599 0.00000 0.00036 -0.00056 -0.00018 2.05581 A32 1.69397 0.00013 0.00016 0.00111 0.00128 1.69525 A33 1.87917 -0.00007 -0.00043 -0.00015 -0.00058 1.87858 A34 1.91717 -0.00004 0.00019 -0.00075 -0.00056 1.91661 D1 -1.68236 -0.00001 -0.00247 -0.00414 -0.00661 -1.68897 D2 1.43795 0.00000 -0.00183 -0.00395 -0.00578 1.43217 D3 0.41562 -0.00006 -0.00260 -0.00385 -0.00645 0.40918 D4 -2.74725 -0.00005 -0.00196 -0.00366 -0.00561 -2.75286 D5 2.55809 -0.00001 -0.00282 -0.00378 -0.00660 2.55149 D6 -0.60479 0.00000 -0.00218 -0.00359 -0.00577 -0.61056 D7 -0.80628 0.00003 0.00123 0.00349 0.00472 -0.80156 D8 1.17434 0.00001 0.00138 0.00308 0.00446 1.17881 D9 1.31346 -0.00001 0.00147 0.00362 0.00509 1.31855 D10 -2.98910 -0.00002 0.00162 0.00321 0.00483 -2.98427 D11 -2.97147 0.00001 0.00159 0.00353 0.00512 -2.96635 D12 -0.99085 0.00000 0.00174 0.00313 0.00486 -0.98599 D13 -0.05128 -0.00001 0.00281 0.00002 0.00283 -0.04845 D14 3.12056 0.00000 0.00194 0.00031 0.00225 3.12281 D15 3.11186 -0.00002 0.00216 -0.00017 0.00200 3.11385 D16 0.00051 0.00000 0.00129 0.00012 0.00141 0.00192 D17 0.02447 -0.00001 -0.00151 -0.00047 -0.00197 0.02250 D18 -3.12017 -0.00001 -0.00162 -0.00028 -0.00191 -3.12207 D19 -3.13760 0.00000 -0.00089 -0.00028 -0.00117 -3.13876 D20 0.00095 0.00000 -0.00100 -0.00009 -0.00110 -0.00015 D21 -1.90366 0.00003 -0.00171 0.00372 0.00201 -1.90165 D22 0.22848 0.00000 -0.00173 0.00371 0.00198 0.23046 D23 2.24980 -0.00002 -0.00202 0.00317 0.00115 2.25095 D24 1.20848 0.00001 -0.00086 0.00345 0.00258 1.21106 D25 -2.94257 -0.00002 -0.00088 0.00343 0.00255 -2.94002 D26 -0.92125 -0.00003 -0.00117 0.00290 0.00173 -0.91953 D27 -0.00301 0.00000 -0.00065 -0.00002 -0.00067 -0.00368 D28 3.13632 0.00000 -0.00077 0.00010 -0.00067 3.13565 D29 -3.11644 0.00002 -0.00147 0.00024 -0.00123 -3.11767 D30 0.02288 0.00001 -0.00159 0.00036 -0.00123 0.02166 D31 -0.84216 0.00004 0.00030 -0.00296 -0.00267 -0.84483 D32 1.31488 0.00000 0.00047 -0.00305 -0.00258 1.31230 D33 -2.95798 0.00003 0.00040 -0.00262 -0.00222 -2.96020 D34 0.00005 0.00000 0.00005 -0.00003 0.00002 0.00007 D35 -3.13951 0.00000 0.00000 0.00012 0.00012 -3.13939 D36 3.13860 0.00000 -0.00007 0.00016 0.00009 3.13869 D37 -0.00097 0.00001 -0.00011 0.00031 0.00019 -0.00078 D38 0.00402 0.00000 -0.00030 -0.00011 -0.00041 0.00361 D39 -3.14004 -0.00001 -0.00024 -0.00040 -0.00064 -3.14068 D40 -3.13531 0.00001 -0.00019 -0.00023 -0.00041 -3.13572 D41 0.00382 -0.00001 -0.00012 -0.00052 -0.00064 0.00317 D42 -0.00252 0.00000 0.00061 0.00013 0.00074 -0.00178 D43 3.13704 0.00000 0.00065 -0.00002 0.00064 3.13768 D44 3.14153 0.00001 0.00055 0.00043 0.00097 -3.14068 D45 -0.00209 0.00001 0.00059 0.00028 0.00087 -0.00122 D46 1.06629 0.00001 -0.00010 -0.00015 -0.00023 1.06605 D47 -0.88331 0.00005 0.00025 -0.00026 0.00000 -0.88332 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.014453 0.001800 NO RMS Displacement 0.003016 0.001200 NO Predicted change in Energy=-6.529188D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818722 -1.210131 0.553736 2 6 0 0.544305 -0.686326 0.255275 3 6 0 0.820232 0.683469 0.109478 4 6 0 -0.229610 1.760047 0.177514 5 1 0 1.390503 -2.679020 0.250000 6 1 0 -0.919745 -1.387654 1.644295 7 6 0 1.596997 -1.615531 0.140859 8 6 0 2.137671 1.101431 -0.149581 9 1 0 -0.403799 2.198439 -0.829385 10 6 0 3.172536 0.174447 -0.258977 11 6 0 2.899434 -1.190861 -0.113888 12 1 0 2.353328 2.163067 -0.268621 13 1 0 4.188269 0.510075 -0.458840 14 1 0 3.703434 -1.919776 -0.202001 15 8 0 -1.490090 1.332699 0.692365 16 8 0 -2.167351 -0.013587 -1.404117 17 16 0 -2.160900 -0.080227 0.058266 18 1 0 0.052114 2.567366 0.887059 19 1 0 -0.982866 -2.190472 0.063973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490400 0.000000 3 C 2.543473 1.404896 0.000000 4 C 3.051320 2.567048 1.505264 0.000000 5 H 2.670312 2.164926 3.413398 4.726028 0.000000 6 H 1.109523 2.136512 3.110102 3.540587 2.991477 7 C 2.484052 1.408784 2.426881 3.838276 1.088835 8 C 3.818145 2.428744 1.406218 2.478868 3.874240 9 H 3.701829 3.224479 2.162140 1.111924 5.307938 10 C 4.302057 2.813002 2.434788 3.778789 3.402495 11 C 3.777668 2.436692 2.808218 4.310881 2.150327 12 H 4.702833 3.415564 2.163920 2.651986 4.964052 13 H 5.390211 3.901257 3.420047 4.635195 4.301194 14 H 4.639465 3.422075 3.897020 5.399442 2.475966 15 O 2.633616 2.899357 2.469584 1.427062 4.958567 16 O 2.661523 3.249498 3.420894 3.066296 4.743307 17 S 1.823078 2.779263 3.077825 2.670339 4.404878 18 H 3.890880 3.350809 2.178005 1.111120 5.451761 19 H 1.108097 2.152046 3.393047 4.023293 2.430260 6 7 8 9 10 6 H 0.000000 7 C 2.940449 0.000000 8 C 4.331435 2.785420 0.000000 9 H 4.386953 4.414853 2.850374 0.000000 10 C 4.775916 2.417894 1.393633 4.148745 0.000000 11 C 4.209046 1.393407 2.415815 4.786506 1.399893 12 H 5.194216 3.875244 1.089839 2.813798 2.150768 13 H 5.840921 3.404780 2.156454 4.906625 1.088258 14 H 5.006571 2.155736 3.403242 5.850015 2.161220 15 O 2.937989 4.304221 3.731354 2.060402 4.897619 16 O 3.568949 4.373042 4.620643 2.886779 5.464531 17 S 2.401108 4.060267 4.462872 3.011254 5.348929 18 H 4.142475 4.521073 2.751933 1.813875 4.095911 19 H 1.773674 2.644269 4.540923 4.516187 4.792129 11 12 13 14 15 11 C 0.000000 12 H 3.401618 0.000000 13 H 2.161774 2.477009 0.000000 14 H 1.088806 4.300795 2.491025 0.000000 15 O 5.127018 4.047822 5.851986 6.192833 0.000000 16 O 5.359382 5.144290 6.446835 6.288463 2.581938 17 S 5.183640 5.051483 6.397484 6.151593 1.687729 18 H 4.820103 2.606653 4.811618 5.886649 1.985120 19 H 4.012868 5.494917 5.857211 4.701641 3.614538 16 17 18 19 16 O 0.000000 17 S 1.463914 0.000000 18 H 4.103271 3.548814 0.000000 19 H 2.880473 2.416802 4.938186 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727892 -1.341448 0.547420 2 6 0 0.558786 -0.652236 0.246192 3 6 0 0.662189 0.741357 0.101490 4 6 0 -0.512961 1.679249 0.173596 5 1 0 1.645730 -2.524496 0.236164 6 1 0 -0.803183 -1.531210 1.637999 7 6 0 1.718349 -1.443495 0.127893 8 6 0 1.916873 1.319849 -0.160359 9 1 0 -0.742905 2.093625 -0.832284 10 6 0 3.058485 0.528576 -0.273590 11 6 0 2.957326 -0.860213 -0.129598 12 1 0 1.998788 2.400158 -0.278555 13 1 0 4.024173 0.987866 -0.475587 14 1 0 3.845335 -1.483623 -0.220702 15 8 0 -1.709276 1.098262 0.691080 16 8 0 -2.219830 -0.319605 -1.405441 17 16 0 -2.201243 -0.386369 0.056832 18 1 0 -0.331709 2.514592 0.883481 19 1 0 -0.770411 -2.334099 0.056792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1471871 0.7373308 0.6160704 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1389287239 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000493 -0.000151 -0.000030 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.780079774368E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 -0.000059171 0.000005772 -0.000095603 2 6 0.000000551 0.000056073 0.000007660 3 6 -0.000085144 -0.000070946 0.000023142 4 6 0.000043214 0.000069776 -0.000002084 5 1 -0.000007701 0.000004528 -0.000001352 6 1 0.000019597 -0.000022739 0.000015208 7 6 0.000047268 -0.000003660 -0.000006470 8 6 0.000094027 -0.000004377 -0.000010881 9 1 -0.000009384 -0.000010320 -0.000008362 10 6 -0.000030993 0.000059917 -0.000002020 11 6 -0.000044904 -0.000046073 0.000012600 12 1 -0.000004432 0.000000973 0.000007011 13 1 0.000004192 -0.000008943 -0.000001516 14 1 0.000000742 0.000008292 -0.000002597 15 8 -0.000071473 -0.000099867 -0.000072470 16 8 0.000023394 -0.000014150 0.000006810 17 16 0.000061396 0.000096302 0.000101950 18 1 0.000002988 -0.000010252 0.000002554 19 1 0.000015834 -0.000010306 0.000026419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101950 RMS 0.000042514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105140 RMS 0.000019177 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= -8.37D-07 DEPred=-6.53D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.14D-02 DXMaxT set to 1.44D+00 ITU= 0 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00328 0.01274 0.01471 0.01604 Eigenvalues --- 0.01943 0.02038 0.02104 0.02110 0.02118 Eigenvalues --- 0.02227 0.04351 0.04509 0.05637 0.06525 Eigenvalues --- 0.06668 0.10231 0.10458 0.11389 0.12116 Eigenvalues --- 0.13087 0.15987 0.16009 0.16018 0.16183 Eigenvalues --- 0.17090 0.17895 0.20107 0.22009 0.22334 Eigenvalues --- 0.23143 0.24611 0.26588 0.27950 0.30258 Eigenvalues --- 0.30957 0.31759 0.34777 0.34806 0.34851 Eigenvalues --- 0.34923 0.35498 0.36870 0.39945 0.42339 Eigenvalues --- 0.43816 0.44207 0.45923 0.47731 0.60562 Eigenvalues --- 0.94666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-8.44271889D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34692 -0.38795 -0.01326 0.02958 0.02472 Iteration 1 RMS(Cart)= 0.00130390 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81645 -0.00001 -0.00004 0.00001 -0.00003 2.81642 R2 2.09669 0.00002 0.00011 0.00002 0.00013 2.09683 R3 3.44512 -0.00003 -0.00018 0.00007 -0.00011 3.44501 R4 2.09400 0.00000 0.00002 0.00005 0.00007 2.09407 R5 2.65487 -0.00003 -0.00004 -0.00012 -0.00015 2.65472 R6 2.66222 0.00001 -0.00002 0.00007 0.00005 2.66226 R7 2.84454 0.00001 -0.00004 0.00001 -0.00002 2.84451 R8 2.65737 0.00006 0.00003 0.00013 0.00016 2.65753 R9 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 R10 2.69676 0.00003 0.00015 0.00002 0.00016 2.69692 R11 2.09971 -0.00001 -0.00009 0.00003 -0.00006 2.09965 R12 2.05760 0.00000 0.00002 0.00000 0.00001 2.05761 R13 2.63316 -0.00004 -0.00003 -0.00006 -0.00009 2.63307 R14 2.63358 -0.00004 -0.00003 -0.00005 -0.00008 2.63350 R15 2.05950 0.00000 0.00001 0.00000 0.00001 2.05951 R16 2.64542 0.00003 -0.00001 0.00008 0.00007 2.64548 R17 2.05651 0.00000 0.00000 0.00001 0.00000 2.05651 R18 2.05754 0.00000 0.00000 -0.00001 -0.00001 2.05754 R19 3.18935 -0.00011 -0.00048 -0.00020 -0.00068 3.18867 R20 2.76640 -0.00001 0.00002 0.00006 0.00008 2.76647 A1 1.91382 -0.00002 0.00001 -0.00015 -0.00014 1.91367 A2 1.98346 -0.00002 -0.00010 0.00047 0.00038 1.98384 A3 1.93681 0.00001 -0.00005 -0.00021 -0.00026 1.93655 A4 1.87472 0.00002 0.00000 0.00016 0.00016 1.87488 A5 1.85396 -0.00002 0.00000 -0.00020 -0.00020 1.85376 A6 1.89562 0.00003 0.00015 -0.00011 0.00004 1.89566 A7 2.14489 0.00001 0.00003 0.00025 0.00028 2.14517 A8 2.05763 -0.00002 -0.00002 -0.00024 -0.00026 2.05736 A9 2.08049 0.00001 0.00000 -0.00001 -0.00001 2.08048 A10 2.15996 0.00002 0.00024 -0.00010 0.00015 2.16011 A11 2.08624 -0.00001 -0.00004 0.00003 -0.00001 2.08623 A12 2.03663 -0.00001 -0.00020 0.00007 -0.00013 2.03649 A13 1.92870 0.00000 0.00008 0.00003 0.00011 1.92881 A14 2.00222 -0.00003 -0.00016 -0.00018 -0.00033 2.00189 A15 1.95162 0.00001 0.00005 0.00005 0.00010 1.95171 A16 1.88220 0.00000 -0.00009 0.00001 -0.00008 1.88212 A17 1.90871 0.00001 0.00021 0.00005 0.00026 1.90897 A18 1.78355 0.00001 -0.00009 0.00005 -0.00004 1.78350 A19 2.08791 -0.00001 -0.00001 -0.00005 -0.00006 2.08786 A20 2.10863 0.00000 0.00003 0.00001 0.00005 2.10868 A21 2.08664 0.00001 -0.00003 0.00003 0.00000 2.08664 A22 2.10883 -0.00001 0.00004 -0.00003 0.00002 2.10884 A23 2.08868 0.00000 0.00000 -0.00002 -0.00002 2.08866 A24 2.08568 0.00001 -0.00004 0.00004 0.00000 2.08568 A25 2.08946 0.00000 -0.00002 -0.00001 -0.00003 2.08944 A26 2.09712 0.00001 0.00001 0.00004 0.00005 2.09717 A27 2.09660 -0.00001 0.00001 -0.00003 -0.00002 2.09658 A28 2.09271 0.00000 -0.00002 0.00000 -0.00002 2.09270 A29 2.09552 0.00001 0.00000 0.00002 0.00002 2.09554 A30 2.09495 -0.00001 0.00002 -0.00003 0.00000 2.09494 A31 2.05581 0.00002 0.00022 0.00011 0.00034 2.05615 A32 1.69525 0.00004 0.00041 0.00032 0.00073 1.69598 A33 1.87858 -0.00005 -0.00020 -0.00046 -0.00066 1.87792 A34 1.91661 -0.00001 -0.00011 0.00008 -0.00003 1.91658 D1 -1.68897 -0.00001 -0.00050 -0.00222 -0.00272 -1.69169 D2 1.43217 -0.00001 -0.00029 -0.00239 -0.00269 1.42948 D3 0.40918 -0.00002 -0.00056 -0.00180 -0.00236 0.40682 D4 -2.75286 -0.00002 -0.00035 -0.00198 -0.00233 -2.75519 D5 2.55149 0.00001 -0.00047 -0.00176 -0.00223 2.54926 D6 -0.61056 0.00001 -0.00026 -0.00193 -0.00219 -0.61275 D7 -0.80156 0.00002 0.00048 0.00205 0.00253 -0.79903 D8 1.17881 0.00001 0.00047 0.00214 0.00261 1.18142 D9 1.31855 0.00000 0.00043 0.00227 0.00270 1.32125 D10 -2.98427 -0.00001 0.00042 0.00236 0.00278 -2.98149 D11 -2.96635 0.00001 0.00050 0.00207 0.00257 -2.96378 D12 -0.98599 0.00000 0.00049 0.00216 0.00265 -0.98334 D13 -0.04845 -0.00001 0.00045 -0.00026 0.00020 -0.04825 D14 3.12281 -0.00001 0.00039 -0.00031 0.00008 3.12289 D15 3.11385 -0.00001 0.00024 -0.00008 0.00016 3.11402 D16 0.00192 -0.00001 0.00018 -0.00013 0.00005 0.00197 D17 0.02250 0.00000 -0.00041 0.00021 -0.00020 0.02230 D18 -3.12207 0.00000 -0.00041 0.00022 -0.00019 -3.12226 D19 -3.13876 0.00000 -0.00020 0.00004 -0.00016 -3.13893 D20 -0.00015 0.00000 -0.00020 0.00005 -0.00015 -0.00030 D21 -1.90165 0.00002 -0.00036 0.00197 0.00162 -1.90003 D22 0.23046 0.00000 -0.00053 0.00188 0.00135 0.23181 D23 2.25095 0.00000 -0.00072 0.00186 0.00114 2.25210 D24 1.21106 0.00001 -0.00030 0.00203 0.00173 1.21278 D25 -2.94002 -0.00001 -0.00047 0.00193 0.00146 -2.93856 D26 -0.91953 -0.00001 -0.00066 0.00191 0.00125 -0.91827 D27 -0.00368 0.00001 -0.00001 0.00014 0.00012 -0.00356 D28 3.13565 0.00000 -0.00005 0.00019 0.00014 3.13579 D29 -3.11767 0.00001 -0.00008 0.00009 0.00001 -3.11766 D30 0.02166 0.00001 -0.00011 0.00014 0.00003 0.02169 D31 -0.84483 0.00003 0.00065 -0.00134 -0.00069 -0.84552 D32 1.31230 0.00000 0.00058 -0.00142 -0.00084 1.31146 D33 -2.96020 0.00002 0.00073 -0.00133 -0.00060 -2.96080 D34 0.00007 0.00000 0.00005 0.00002 0.00007 0.00014 D35 -3.13939 0.00000 0.00010 -0.00004 0.00007 -3.13933 D36 3.13869 0.00000 0.00006 0.00003 0.00009 3.13877 D37 -0.00078 0.00000 0.00010 -0.00003 0.00008 -0.00070 D38 0.00361 0.00000 -0.00013 -0.00006 -0.00020 0.00341 D39 -3.14068 0.00000 -0.00028 0.00004 -0.00024 -3.14092 D40 -3.13572 0.00000 -0.00010 -0.00012 -0.00021 -3.13594 D41 0.00317 0.00000 -0.00024 -0.00001 -0.00026 0.00291 D42 -0.00178 0.00000 0.00011 -0.00002 0.00010 -0.00169 D43 3.13768 0.00000 0.00007 0.00004 0.00011 3.13779 D44 -3.14068 0.00000 0.00026 -0.00012 0.00014 -3.14054 D45 -0.00122 0.00000 0.00021 -0.00006 0.00015 -0.00107 D46 1.06605 -0.00001 -0.00046 -0.00055 -0.00101 1.06505 D47 -0.88332 0.00003 -0.00039 -0.00021 -0.00060 -0.88391 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005342 0.001800 NO RMS Displacement 0.001304 0.001200 NO Predicted change in Energy=-1.537958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818680 -1.210316 0.552889 2 6 0 0.544321 -0.686164 0.255001 3 6 0 0.820293 0.683535 0.109142 4 6 0 -0.229387 1.760281 0.176729 5 1 0 1.390538 -2.678845 0.250533 6 1 0 -0.919060 -1.390382 1.643162 7 6 0 1.597097 -1.615384 0.141176 8 6 0 2.137918 1.101469 -0.149470 9 1 0 -0.404488 2.197498 -0.830521 10 6 0 3.172772 0.174491 -0.258479 11 6 0 2.899589 -1.190821 -0.113221 12 1 0 2.353640 2.163107 -0.268435 13 1 0 4.188562 0.510029 -0.458206 14 1 0 3.703604 -1.919761 -0.200931 15 8 0 -1.489466 1.333146 0.692971 16 8 0 -2.170074 -0.013358 -1.401920 17 16 0 -2.161249 -0.079622 0.060508 18 1 0 0.052698 2.568254 0.885337 19 1 0 -0.982887 -2.189699 0.061147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490384 0.000000 3 C 2.543583 1.404817 0.000000 4 C 3.051755 2.567070 1.505251 0.000000 5 H 2.669952 2.164920 3.413322 4.726039 0.000000 6 H 1.109592 2.136445 3.111221 3.542986 2.988945 7 C 2.483861 1.408809 2.426824 3.838284 1.088841 8 C 3.818263 2.428741 1.406302 2.478825 3.874190 9 H 3.701159 3.223989 2.162208 1.111923 5.307497 10 C 4.302057 2.813031 2.434836 3.778733 3.402495 11 C 3.777513 2.436710 2.808225 4.310866 2.150294 12 H 4.702996 3.415548 2.163990 2.651880 4.964009 13 H 5.390212 3.901287 3.420121 4.635143 4.301182 14 H 4.639247 3.422091 3.897022 5.399422 2.475945 15 O 2.634155 2.899262 2.469380 1.427148 4.958452 16 O 2.660874 3.250538 3.422172 3.066626 4.744827 17 S 1.823019 2.779538 3.078046 2.670364 4.405367 18 H 3.891968 3.351157 2.178038 1.111088 5.452049 19 H 1.108136 2.151873 3.392526 4.022868 2.430695 6 7 8 9 10 6 H 0.000000 7 C 2.938985 0.000000 8 C 4.332201 2.785364 0.000000 9 H 4.388254 4.414590 2.851129 0.000000 10 C 4.775787 2.417876 1.393590 4.149287 0.000000 11 C 4.207943 1.393362 2.415792 4.786664 1.399930 12 H 5.195387 3.875194 1.089846 2.815030 2.150737 13 H 5.840815 3.404751 2.156447 4.907370 1.088259 14 H 5.004992 2.155703 3.403212 5.850182 2.161246 15 O 2.940379 4.304088 3.731125 2.060416 4.897367 16 O 3.568439 4.374838 4.622799 2.886465 5.467060 17 S 2.401233 4.060817 4.463396 3.010884 5.349589 18 H 4.146011 4.521257 2.751440 1.814015 4.095519 19 H 1.773628 2.644345 4.540437 4.514103 4.791769 11 12 13 14 15 11 C 0.000000 12 H 3.401615 0.000000 13 H 2.161795 2.477018 0.000000 14 H 1.088801 4.300788 2.491035 0.000000 15 O 5.126808 4.047543 5.851730 6.192612 0.000000 16 O 5.361777 5.146434 6.449557 6.291013 2.581641 17 S 5.184306 5.051956 6.398192 6.152314 1.687370 18 H 4.820016 2.605699 4.811109 5.886542 1.985137 19 H 4.012702 5.494357 5.856804 4.701569 3.614729 16 17 18 19 16 O 0.000000 17 S 1.463955 0.000000 18 H 4.103290 3.548684 0.000000 19 H 2.878618 2.416809 4.938608 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727732 -1.341908 0.545598 2 6 0 0.558927 -0.652292 0.245298 3 6 0 0.662410 0.741242 0.100850 4 6 0 -0.512611 1.679308 0.172523 5 1 0 1.645891 -2.524536 0.235845 6 1 0 -0.802243 -1.534349 1.635832 7 6 0 1.718595 -1.443531 0.127602 8 6 0 1.917326 1.319784 -0.160228 9 1 0 -0.743155 2.092622 -0.833655 10 6 0 3.058944 0.528539 -0.273061 11 6 0 2.957682 -0.860295 -0.129216 12 1 0 1.999325 2.400129 -0.278103 13 1 0 4.024734 0.987791 -0.474670 14 1 0 3.845724 -1.483709 -0.219911 15 8 0 -1.708635 1.098469 0.691081 16 8 0 -2.222145 -0.319578 -1.404228 17 16 0 -2.201483 -0.385990 0.058074 18 1 0 -0.331197 2.515192 0.881680 19 1 0 -0.770360 -2.333508 0.052771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1479258 0.7371599 0.6158606 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1321176074 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000085 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.780081958259E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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 -0.000045970 -0.000017558 -0.000007496 2 6 -0.000010408 0.000048732 0.000000781 3 6 -0.000018036 -0.000006728 0.000012744 4 6 -0.000012112 0.000007416 -0.000001543 5 1 -0.000006111 0.000003684 -0.000004300 6 1 0.000011625 -0.000010457 -0.000013774 7 6 0.000058829 -0.000024459 -0.000004716 8 6 0.000059400 -0.000009743 -0.000007323 9 1 0.000003658 -0.000003255 -0.000001146 10 6 -0.000027916 0.000048208 -0.000005206 11 6 -0.000034301 -0.000035549 0.000009874 12 1 -0.000009314 -0.000002785 0.000004491 13 1 0.000003645 -0.000008480 0.000003916 14 1 0.000004172 0.000007746 -0.000003566 15 8 -0.000015018 -0.000015078 -0.000020567 16 8 -0.000001429 -0.000000775 -0.000001501 17 16 0.000034850 0.000019008 0.000024412 18 1 0.000005016 -0.000000475 -0.000002591 19 1 -0.000000580 0.000000548 0.000017511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059400 RMS 0.000020240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035941 RMS 0.000009303 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= -2.18D-07 DEPred=-1.54D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 9.77D-03 DXMaxT set to 1.44D+00 ITU= 0 0 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00356 0.01089 0.01468 0.01601 Eigenvalues --- 0.01958 0.02026 0.02109 0.02117 0.02119 Eigenvalues --- 0.02231 0.04349 0.04412 0.05628 0.06369 Eigenvalues --- 0.06801 0.09874 0.10645 0.11460 0.12136 Eigenvalues --- 0.13083 0.15095 0.16005 0.16019 0.16059 Eigenvalues --- 0.16841 0.18062 0.20136 0.22007 0.22434 Eigenvalues --- 0.23086 0.24698 0.26510 0.28133 0.29938 Eigenvalues --- 0.30982 0.31775 0.34779 0.34803 0.34863 Eigenvalues --- 0.34917 0.35550 0.36965 0.40021 0.41884 Eigenvalues --- 0.44058 0.44171 0.46087 0.47932 0.61787 Eigenvalues --- 0.94801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.97997803D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39881 -0.34119 -0.17448 0.10080 0.01606 Iteration 1 RMS(Cart)= 0.00119445 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81642 0.00002 0.00001 0.00006 0.00007 2.81649 R2 2.09683 -0.00001 0.00009 -0.00008 0.00000 2.09683 R3 3.44501 -0.00001 -0.00012 -0.00001 -0.00014 3.44487 R4 2.09407 -0.00001 0.00003 0.00000 0.00003 2.09410 R5 2.65472 0.00000 -0.00012 0.00002 -0.00010 2.65462 R6 2.66226 0.00004 0.00006 0.00007 0.00013 2.66239 R7 2.84451 0.00000 -0.00002 0.00003 0.00000 2.84451 R8 2.65753 0.00002 0.00009 0.00002 0.00011 2.65764 R9 2.10123 0.00000 0.00001 -0.00001 0.00000 2.10123 R10 2.69692 0.00000 0.00005 -0.00002 0.00003 2.69695 R11 2.09965 0.00000 -0.00004 0.00001 -0.00004 2.09962 R12 2.05761 0.00000 0.00001 -0.00001 0.00000 2.05761 R13 2.63307 -0.00003 -0.00007 -0.00004 -0.00011 2.63296 R14 2.63350 -0.00003 -0.00008 -0.00004 -0.00012 2.63339 R15 2.05951 -0.00001 0.00000 -0.00001 -0.00001 2.05950 R16 2.64548 0.00002 0.00007 0.00002 0.00009 2.64558 R17 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R18 2.05754 0.00000 -0.00001 0.00000 -0.00001 2.05753 R19 3.18867 -0.00002 -0.00024 0.00000 -0.00024 3.18843 R20 2.76647 0.00000 0.00003 0.00003 0.00006 2.76653 A1 1.91367 -0.00001 -0.00011 -0.00005 -0.00016 1.91352 A2 1.98384 -0.00002 0.00006 0.00020 0.00026 1.98409 A3 1.93655 0.00001 -0.00004 -0.00005 -0.00009 1.93646 A4 1.87488 0.00002 0.00013 0.00004 0.00016 1.87504 A5 1.85376 -0.00001 -0.00014 -0.00005 -0.00019 1.85356 A6 1.89566 0.00001 0.00010 -0.00010 0.00000 1.89566 A7 2.14517 0.00001 0.00007 0.00014 0.00021 2.14538 A8 2.05736 -0.00001 -0.00008 -0.00012 -0.00020 2.05716 A9 2.08048 0.00000 0.00001 -0.00002 -0.00002 2.08046 A10 2.16011 0.00000 0.00009 -0.00007 0.00002 2.16013 A11 2.08623 0.00000 0.00000 0.00001 0.00001 2.08624 A12 2.03649 0.00000 -0.00009 0.00006 -0.00004 2.03645 A13 1.92881 -0.00001 0.00000 -0.00001 -0.00002 1.92879 A14 2.00189 0.00000 -0.00014 -0.00014 -0.00028 2.00161 A15 1.95171 0.00000 0.00005 0.00002 0.00007 1.95179 A16 1.88212 0.00001 -0.00004 0.00017 0.00013 1.88226 A17 1.90897 0.00000 0.00016 -0.00006 0.00009 1.90906 A18 1.78350 0.00000 -0.00001 0.00003 0.00002 1.78352 A19 2.08786 0.00000 -0.00004 -0.00002 -0.00006 2.08780 A20 2.10868 -0.00001 0.00001 -0.00001 0.00000 2.10868 A21 2.08664 0.00001 0.00003 0.00003 0.00006 2.08670 A22 2.10884 0.00000 0.00000 0.00000 -0.00001 2.10884 A23 2.08866 -0.00001 -0.00003 -0.00004 -0.00008 2.08859 A24 2.08568 0.00001 0.00003 0.00005 0.00008 2.08576 A25 2.08944 0.00001 0.00000 0.00001 0.00001 2.08945 A26 2.09717 0.00001 0.00004 0.00004 0.00008 2.09724 A27 2.09658 -0.00001 -0.00004 -0.00005 -0.00009 2.09649 A28 2.09270 0.00000 -0.00001 0.00001 0.00000 2.09270 A29 2.09554 0.00001 0.00003 0.00004 0.00007 2.09562 A30 2.09494 -0.00001 -0.00002 -0.00005 -0.00008 2.09487 A31 2.05615 0.00000 0.00011 -0.00018 -0.00007 2.05608 A32 1.69598 0.00002 0.00028 0.00022 0.00050 1.69648 A33 1.87792 0.00000 -0.00024 0.00004 -0.00020 1.87772 A34 1.91658 0.00000 -0.00004 -0.00010 -0.00014 1.91643 D1 -1.69169 -0.00001 -0.00054 -0.00133 -0.00187 -1.69356 D2 1.42948 -0.00001 -0.00063 -0.00131 -0.00194 1.42755 D3 0.40682 0.00000 -0.00042 -0.00118 -0.00160 0.40521 D4 -2.75519 0.00000 -0.00051 -0.00117 -0.00167 -2.75686 D5 2.54926 0.00000 -0.00028 -0.00121 -0.00148 2.54777 D6 -0.61275 0.00000 -0.00036 -0.00119 -0.00155 -0.61430 D7 -0.79903 0.00001 0.00072 0.00112 0.00183 -0.79720 D8 1.18142 0.00001 0.00071 0.00111 0.00182 1.18324 D9 1.32125 0.00000 0.00070 0.00121 0.00191 1.32316 D10 -2.98149 0.00000 0.00070 0.00120 0.00190 -2.97959 D11 -2.96378 0.00000 0.00065 0.00112 0.00177 -2.96202 D12 -0.98334 0.00000 0.00065 0.00111 0.00176 -0.98158 D13 -0.04825 -0.00001 -0.00040 -0.00010 -0.00050 -0.04875 D14 3.12289 0.00000 -0.00028 0.00000 -0.00028 3.12262 D15 3.11402 -0.00001 -0.00031 -0.00011 -0.00043 3.11359 D16 0.00197 0.00000 -0.00019 -0.00001 -0.00021 0.00177 D17 0.02230 0.00000 0.00014 0.00009 0.00023 0.02253 D18 -3.12226 0.00000 0.00017 -0.00005 0.00012 -3.12214 D19 -3.13893 0.00000 0.00005 0.00011 0.00016 -3.13876 D20 -0.00030 0.00000 0.00009 -0.00004 0.00005 -0.00025 D21 -1.90003 0.00000 0.00087 0.00125 0.00211 -1.89792 D22 0.23181 0.00000 0.00071 0.00136 0.00207 0.23389 D23 2.25210 0.00001 0.00064 0.00132 0.00196 2.25406 D24 1.21278 0.00000 0.00075 0.00115 0.00190 1.21468 D25 -2.93856 0.00000 0.00059 0.00126 0.00186 -2.93670 D26 -0.91827 0.00000 0.00052 0.00123 0.00175 -0.91653 D27 -0.00356 0.00000 0.00018 0.00004 0.00022 -0.00334 D28 3.13579 0.00000 0.00019 0.00000 0.00019 3.13598 D29 -3.11766 0.00001 0.00029 0.00013 0.00042 -3.11723 D30 0.02169 0.00001 0.00030 0.00009 0.00040 0.02208 D31 -0.84552 0.00001 -0.00022 -0.00116 -0.00138 -0.84690 D32 1.31146 0.00000 -0.00035 -0.00114 -0.00149 1.30997 D33 -2.96080 0.00001 -0.00020 -0.00114 -0.00133 -2.96213 D34 0.00014 0.00000 0.00004 0.00006 0.00010 0.00024 D35 -3.13933 0.00000 0.00005 0.00004 0.00010 -3.13923 D36 3.13877 0.00000 0.00007 -0.00008 -0.00002 3.13876 D37 -0.00070 0.00000 0.00009 -0.00010 -0.00001 -0.00071 D38 0.00341 0.00000 -0.00006 -0.00002 -0.00007 0.00334 D39 -3.14092 0.00000 -0.00011 0.00006 -0.00006 -3.14098 D40 -3.13594 0.00000 -0.00007 0.00002 -0.00005 -3.13598 D41 0.00291 0.00000 -0.00013 0.00010 -0.00003 0.00288 D42 -0.00169 0.00000 -0.00005 -0.00003 -0.00008 -0.00177 D43 3.13779 0.00000 -0.00007 -0.00002 -0.00009 3.13770 D44 -3.14054 0.00000 0.00001 -0.00011 -0.00010 -3.14064 D45 -0.00107 0.00000 -0.00001 -0.00009 -0.00010 -0.00117 D46 1.06505 0.00000 -0.00037 0.00000 -0.00037 1.06468 D47 -0.88391 0.00000 -0.00021 -0.00011 -0.00032 -0.88423 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004498 0.001800 NO RMS Displacement 0.001194 0.001200 YES Predicted change in Energy=-4.958915D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818637 -1.210479 0.552371 2 6 0 0.544358 -0.686057 0.254750 3 6 0 0.820400 0.683587 0.109006 4 6 0 -0.229315 1.760350 0.175826 5 1 0 1.390508 -2.678792 0.250285 6 1 0 -0.918359 -1.392424 1.642394 7 6 0 1.597199 -1.615335 0.141156 8 6 0 2.138199 1.101535 -0.149023 9 1 0 -0.405285 2.195996 -0.831955 10 6 0 3.173006 0.174569 -0.257805 11 6 0 2.899718 -1.190801 -0.112828 12 1 0 2.353927 2.163197 -0.267709 13 1 0 4.188908 0.510013 -0.457124 14 1 0 3.703776 -1.919698 -0.200463 15 8 0 -1.488812 1.333518 0.693785 16 8 0 -2.172454 -0.012781 -1.399986 17 16 0 -2.161494 -0.079177 0.062451 18 1 0 0.053150 2.569379 0.883046 19 1 0 -0.983053 -2.189143 0.059233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490420 0.000000 3 C 2.543718 1.404765 0.000000 4 C 3.052034 2.567042 1.505252 0.000000 5 H 2.669742 2.164944 3.413294 4.726029 0.000000 6 H 1.109594 2.136364 3.111974 3.544797 2.987236 7 C 2.483802 1.408878 2.426827 3.838307 1.088840 8 C 3.818409 2.428754 1.406362 2.478848 3.874192 9 H 3.700174 3.223193 2.162196 1.111924 5.306569 10 C 4.302087 2.813037 2.434831 3.778693 3.402517 11 C 3.777439 2.436720 2.808221 4.310854 2.150275 12 H 4.703125 3.415516 2.163993 2.651820 4.964005 13 H 5.390240 3.901294 3.420158 4.635155 4.301157 14 H 4.639177 3.422135 3.897014 5.399402 2.476006 15 O 2.634588 2.899175 2.469177 1.427165 4.958408 16 O 2.660640 3.251541 3.423327 3.066426 4.746126 17 S 1.822946 2.779733 3.078257 2.670211 4.405678 18 H 3.893159 3.351702 2.178077 1.111070 5.452725 19 H 1.108152 2.151855 3.392271 4.022463 2.431060 6 7 8 9 10 6 H 0.000000 7 C 2.937931 0.000000 8 C 4.332615 2.785366 0.000000 9 H 4.388895 4.413969 2.851939 0.000000 10 C 4.775509 2.417869 1.393529 4.149696 0.000000 11 C 4.207038 1.393303 2.415787 4.786500 1.399979 12 H 5.196036 3.875191 1.089840 2.816505 2.150727 13 H 5.840498 3.404702 2.156439 4.908120 1.088259 14 H 5.003825 2.155691 3.403164 5.849965 2.161241 15 O 2.942114 4.304021 3.730865 2.060529 4.897063 16 O 3.568228 4.376481 4.624754 2.885177 5.469335 17 S 2.401296 4.061249 4.463873 3.010090 5.350124 18 H 4.149255 4.521760 2.750848 1.814058 4.095138 19 H 1.773512 2.644555 4.540281 4.511926 4.791709 11 12 13 14 15 11 C 0.000000 12 H 3.401644 0.000000 13 H 2.161786 2.477105 0.000000 14 H 1.088797 4.300772 2.490928 0.000000 15 O 5.126598 4.047157 5.851432 6.192419 0.000000 16 O 5.363902 5.148307 6.452072 6.293272 2.581427 17 S 5.184814 5.052353 6.398805 6.152887 1.687243 18 H 4.820132 2.604380 4.810565 5.886669 1.985150 19 H 4.012755 5.494105 5.856727 4.701745 3.614912 16 17 18 19 16 O 0.000000 17 S 1.463985 0.000000 18 H 4.102817 3.548644 0.000000 19 H 2.877594 2.416752 4.939223 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727590 -1.342306 0.544244 2 6 0 0.559064 -0.652361 0.244492 3 6 0 0.662628 0.741150 0.100387 4 6 0 -0.512453 1.679204 0.171271 5 1 0 1.645991 -2.524654 0.234910 6 1 0 -0.801364 -1.536695 1.634183 7 6 0 1.718830 -1.443619 0.127068 8 6 0 1.917745 1.319781 -0.159848 9 1 0 -0.743532 2.091002 -0.835407 10 6 0 3.059340 0.528572 -0.272417 11 6 0 2.957978 -0.860356 -0.129077 12 1 0 1.999751 2.400169 -0.277268 13 1 0 4.025276 0.987786 -0.473414 14 1 0 3.846075 -1.483697 -0.219668 15 8 0 -1.707998 1.098643 0.691292 16 8 0 -2.224236 -0.319267 -1.403177 17 16 0 -2.201639 -0.385766 0.059122 18 1 0 -0.330905 2.516080 0.879194 19 1 0 -0.770439 -2.333141 0.049866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1485670 0.7370099 0.6156825 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1260046845 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000077 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.780082602215E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 -0.000002230 -0.000013470 0.000009546 2 6 -0.000008213 0.000017921 0.000000066 3 6 0.000005311 0.000009092 -0.000001510 4 6 -0.000015034 -0.000015299 0.000008777 5 1 -0.000003400 0.000002737 -0.000000332 6 1 0.000000979 -0.000001351 -0.000009919 7 6 0.000024869 -0.000013732 -0.000004799 8 6 0.000020716 -0.000005798 -0.000004888 9 1 0.000003011 0.000000647 0.000002580 10 6 -0.000009269 0.000022370 -0.000002480 11 6 -0.000014584 -0.000017009 0.000005109 12 1 -0.000005202 -0.000000793 0.000001839 13 1 0.000003304 -0.000003862 0.000003313 14 1 0.000004289 0.000003036 -0.000001763 15 8 0.000009412 0.000012367 -0.000003112 16 8 -0.000001086 -0.000000452 -0.000000278 17 16 -0.000013087 -0.000005951 -0.000004401 18 1 0.000003166 0.000005346 -0.000003310 19 1 -0.000002952 0.000004202 0.000005561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024869 RMS 0.000008958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018116 RMS 0.000004306 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= -6.44D-08 DEPred=-4.96D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.26D-03 DXMaxT set to 1.44D+00 ITU= 0 0 0 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00334 0.00885 0.01476 0.01600 Eigenvalues --- 0.01961 0.02036 0.02114 0.02117 0.02118 Eigenvalues --- 0.02242 0.04316 0.04394 0.05660 0.06385 Eigenvalues --- 0.07001 0.10016 0.10598 0.11352 0.12106 Eigenvalues --- 0.13031 0.14834 0.16004 0.16019 0.16045 Eigenvalues --- 0.17150 0.19093 0.20189 0.22009 0.22438 Eigenvalues --- 0.22696 0.24642 0.26948 0.28065 0.29786 Eigenvalues --- 0.30964 0.31799 0.34781 0.34800 0.34838 Eigenvalues --- 0.34904 0.35569 0.36906 0.39803 0.40867 Eigenvalues --- 0.44070 0.44367 0.46217 0.47391 0.61179 Eigenvalues --- 0.94751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.62438955D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38369 -0.40747 -0.07429 0.13131 -0.03323 Iteration 1 RMS(Cart)= 0.00050342 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81649 0.00001 0.00002 0.00002 0.00004 2.81652 R2 2.09683 -0.00001 -0.00002 0.00000 -0.00003 2.09680 R3 3.44487 0.00001 0.00000 0.00001 0.00001 3.44488 R4 2.09410 -0.00001 0.00000 0.00000 0.00000 2.09411 R5 2.65462 0.00000 -0.00002 -0.00001 -0.00003 2.65459 R6 2.66239 0.00002 0.00005 0.00002 0.00007 2.66246 R7 2.84451 0.00000 0.00002 -0.00003 0.00000 2.84451 R8 2.65764 0.00001 0.00005 -0.00001 0.00003 2.65767 R9 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 R10 2.69695 0.00000 -0.00001 -0.00003 -0.00004 2.69691 R11 2.09962 0.00000 0.00001 0.00000 0.00001 2.09962 R12 2.05761 0.00000 -0.00001 0.00000 -0.00001 2.05760 R13 2.63296 -0.00001 -0.00004 -0.00001 -0.00005 2.63291 R14 2.63339 -0.00001 -0.00004 -0.00001 -0.00005 2.63334 R15 2.05950 0.00000 -0.00001 0.00000 -0.00001 2.05949 R16 2.64558 0.00001 0.00004 0.00002 0.00005 2.64563 R17 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R18 2.05753 0.00000 0.00000 0.00001 0.00000 2.05753 R19 3.18843 0.00001 0.00001 0.00002 0.00003 3.18846 R20 2.76653 0.00000 0.00001 0.00000 0.00001 2.76654 A1 1.91352 0.00000 -0.00005 0.00001 -0.00004 1.91347 A2 1.98409 0.00000 0.00005 0.00009 0.00015 1.98424 A3 1.93646 0.00000 0.00001 -0.00002 -0.00002 1.93644 A4 1.87504 0.00000 0.00007 -0.00004 0.00003 1.87507 A5 1.85356 0.00000 -0.00007 0.00000 -0.00007 1.85349 A6 1.89566 0.00000 -0.00001 -0.00005 -0.00006 1.89560 A7 2.14538 0.00000 0.00005 0.00004 0.00009 2.14547 A8 2.05716 0.00000 -0.00005 -0.00003 -0.00008 2.05708 A9 2.08046 0.00000 0.00000 -0.00001 -0.00001 2.08045 A10 2.16013 -0.00001 -0.00003 -0.00003 -0.00006 2.16007 A11 2.08624 0.00000 0.00000 0.00002 0.00002 2.08626 A12 2.03645 0.00001 0.00002 0.00002 0.00004 2.03650 A13 1.92879 0.00000 -0.00003 0.00000 -0.00003 1.92876 A14 2.00161 0.00001 -0.00001 -0.00002 -0.00003 2.00158 A15 1.95179 0.00000 0.00000 0.00003 0.00003 1.95181 A16 1.88226 0.00000 0.00002 0.00003 0.00005 1.88231 A17 1.90906 0.00000 -0.00001 -0.00004 -0.00005 1.90901 A18 1.78352 0.00000 0.00003 0.00001 0.00004 1.78356 A19 2.08780 0.00000 -0.00002 -0.00001 -0.00004 2.08776 A20 2.10868 0.00000 -0.00001 0.00000 -0.00001 2.10868 A21 2.08670 0.00001 0.00003 0.00001 0.00004 2.08674 A22 2.10884 0.00000 -0.00001 0.00000 -0.00001 2.10883 A23 2.08859 -0.00001 -0.00003 -0.00002 -0.00005 2.08854 A24 2.08576 0.00001 0.00004 0.00002 0.00006 2.08582 A25 2.08945 0.00000 0.00001 0.00000 0.00001 2.08945 A26 2.09724 0.00000 0.00003 0.00002 0.00005 2.09729 A27 2.09649 -0.00001 -0.00004 -0.00001 -0.00005 2.09644 A28 2.09270 0.00000 0.00001 0.00000 0.00001 2.09270 A29 2.09562 0.00000 0.00003 0.00002 0.00005 2.09567 A30 2.09487 -0.00001 -0.00004 -0.00002 -0.00005 2.09481 A31 2.05608 0.00000 0.00001 -0.00003 -0.00003 2.05605 A32 1.69648 0.00000 0.00008 0.00003 0.00011 1.69659 A33 1.87772 0.00000 -0.00002 -0.00005 -0.00007 1.87765 A34 1.91643 0.00000 0.00000 -0.00004 -0.00004 1.91639 D1 -1.69356 0.00000 -0.00020 -0.00043 -0.00063 -1.69419 D2 1.42755 0.00000 -0.00026 -0.00045 -0.00071 1.42683 D3 0.40521 0.00000 -0.00012 -0.00041 -0.00053 0.40469 D4 -2.75686 0.00000 -0.00018 -0.00043 -0.00061 -2.75748 D5 2.54777 0.00000 -0.00008 -0.00043 -0.00051 2.54726 D6 -0.61430 0.00000 -0.00015 -0.00045 -0.00060 -0.61490 D7 -0.79720 0.00000 0.00030 0.00038 0.00068 -0.79652 D8 1.18324 0.00000 0.00033 0.00033 0.00066 1.18390 D9 1.32316 0.00000 0.00032 0.00042 0.00074 1.32390 D10 -2.97959 0.00000 0.00034 0.00037 0.00072 -2.97887 D11 -2.96202 0.00000 0.00026 0.00038 0.00064 -2.96137 D12 -0.98158 0.00000 0.00029 0.00033 0.00062 -0.98096 D13 -0.04875 0.00000 -0.00030 0.00003 -0.00027 -0.04902 D14 3.12262 0.00000 -0.00021 -0.00001 -0.00023 3.12239 D15 3.11359 0.00000 -0.00024 0.00005 -0.00018 3.11340 D16 0.00177 0.00000 -0.00015 0.00001 -0.00014 0.00163 D17 0.02253 0.00000 0.00020 -0.00004 0.00016 0.02269 D18 -3.12214 0.00000 0.00014 0.00006 0.00020 -3.12194 D19 -3.13876 0.00000 0.00014 -0.00005 0.00008 -3.13868 D20 -0.00025 0.00000 0.00008 0.00004 0.00012 -0.00013 D21 -1.89792 0.00000 0.00048 0.00036 0.00084 -1.89707 D22 0.23389 0.00000 0.00048 0.00039 0.00086 0.23475 D23 2.25406 0.00000 0.00051 0.00040 0.00091 2.25497 D24 1.21468 0.00000 0.00039 0.00041 0.00080 1.21548 D25 -2.93670 0.00000 0.00039 0.00043 0.00082 -2.93588 D26 -0.91653 0.00000 0.00043 0.00044 0.00087 -0.91566 D27 -0.00334 0.00000 0.00011 -0.00006 0.00005 -0.00329 D28 3.13598 0.00000 0.00009 0.00001 0.00010 3.13608 D29 -3.11723 0.00000 0.00019 -0.00010 0.00009 -3.11714 D30 0.02208 0.00000 0.00018 -0.00003 0.00015 0.02223 D31 -0.84690 0.00000 -0.00022 -0.00037 -0.00058 -0.84748 D32 1.30997 0.00000 -0.00024 -0.00036 -0.00061 1.30936 D33 -2.96213 0.00000 -0.00023 -0.00039 -0.00062 -2.96276 D34 0.00024 0.00000 0.00003 -0.00005 -0.00001 0.00023 D35 -3.13923 0.00000 0.00002 -0.00004 -0.00002 -3.13925 D36 3.13876 0.00000 -0.00003 0.00005 0.00003 3.13878 D37 -0.00071 0.00000 -0.00004 0.00006 0.00002 -0.00069 D38 0.00334 0.00000 0.00001 0.00006 0.00006 0.00340 D39 -3.14098 0.00000 0.00004 0.00005 0.00009 -3.14088 D40 -3.13598 0.00000 0.00002 -0.00001 0.00001 -3.13598 D41 0.00288 0.00000 0.00005 -0.00001 0.00004 0.00292 D42 -0.00177 0.00000 -0.00008 0.00000 -0.00008 -0.00185 D43 3.13770 0.00000 -0.00006 -0.00001 -0.00007 3.13763 D44 -3.14064 0.00000 -0.00011 0.00000 -0.00011 -3.14075 D45 -0.00117 0.00000 -0.00010 -0.00001 -0.00011 -0.00128 D46 1.06468 0.00000 -0.00014 -0.00001 -0.00016 1.06452 D47 -0.88423 0.00000 -0.00016 0.00004 -0.00012 -0.88435 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002036 0.001800 NO RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-7.781388D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818605 -1.210513 0.552193 2 6 0 0.544381 -0.686004 0.254580 3 6 0 0.820477 0.683617 0.108900 4 6 0 -0.229305 1.760328 0.175459 5 1 0 1.390464 -2.678775 0.250040 6 1 0 -0.918036 -1.393128 1.642116 7 6 0 1.597237 -1.615326 0.141032 8 6 0 2.138347 1.101570 -0.148854 9 1 0 -0.405641 2.195346 -0.832528 10 6 0 3.173136 0.174606 -0.257477 11 6 0 2.899783 -1.190800 -0.112693 12 1 0 2.354068 2.163246 -0.267385 13 1 0 4.189118 0.509999 -0.456494 14 1 0 3.703875 -1.919666 -0.200284 15 8 0 -1.488541 1.333664 0.694136 16 8 0 -2.173532 -0.012611 -1.399189 17 16 0 -2.161674 -0.079034 0.063247 18 1 0 0.053347 2.569847 0.882048 19 1 0 -0.983158 -2.188906 0.058562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490441 0.000000 3 C 2.543782 1.404747 0.000000 4 C 3.052065 2.566981 1.505250 0.000000 5 H 2.669658 2.164951 3.413281 4.725976 0.000000 6 H 1.109580 2.136339 3.112242 3.545380 2.986626 7 C 2.483791 1.408913 2.426835 3.838291 1.088835 8 C 3.818476 2.428767 1.406380 2.478895 3.874204 9 H 3.699712 3.222814 2.162170 1.111923 5.306129 10 C 4.302106 2.813042 2.434817 3.778698 3.402541 11 C 3.777415 2.436724 2.808212 4.310844 2.150277 12 H 4.703170 3.415500 2.163976 2.651842 4.964014 13 H 5.390259 3.901301 3.420169 4.635208 4.301155 14 H 4.639174 3.422166 3.897007 5.399393 2.476067 15 O 2.634729 2.899145 2.469134 1.427145 4.958383 16 O 2.660581 3.251994 3.423909 3.066406 4.746626 17 S 1.822950 2.779884 3.078464 2.670186 4.405817 18 H 3.893614 3.351925 2.178098 1.111072 5.453013 19 H 1.108153 2.151862 3.392200 4.022239 2.431196 6 7 8 9 10 6 H 0.000000 7 C 2.937553 0.000000 8 C 4.332732 2.785383 0.000000 9 H 4.389027 4.413679 2.852304 0.000000 10 C 4.775347 2.417877 1.393502 4.149907 0.000000 11 C 4.206665 1.393278 2.415792 4.786437 1.400007 12 H 5.196215 3.875204 1.089836 2.817163 2.150735 13 H 5.840297 3.404686 2.156446 4.908524 1.088262 14 H 5.003372 2.155700 3.403143 5.849887 2.161233 15 O 2.942709 4.304009 3.730794 2.060551 4.896960 16 O 3.568142 4.377177 4.625693 2.884721 5.470413 17 S 2.401314 4.061484 4.464190 3.009795 5.350457 18 H 4.150477 4.521988 2.750604 1.814027 4.094970 19 H 1.773457 2.644661 4.540270 4.511013 4.791748 11 12 13 14 15 11 C 0.000000 12 H 3.401670 0.000000 13 H 2.161782 2.477176 0.000000 14 H 1.088798 4.300774 2.490858 0.000000 15 O 5.126527 4.047020 5.851340 6.192360 0.000000 16 O 5.364860 5.149222 6.453302 6.294295 2.581410 17 S 5.185105 5.052629 6.399191 6.153213 1.687260 18 H 4.820184 2.603812 4.810329 5.886724 1.985165 19 H 4.012826 5.494046 5.856774 4.701890 3.614950 16 17 18 19 16 O 0.000000 17 S 1.463991 0.000000 18 H 4.102697 3.548708 0.000000 19 H 2.877202 2.416708 4.939454 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727534 -1.342389 0.543769 2 6 0 0.559127 -0.652369 0.244124 3 6 0 0.662776 0.741130 0.100133 4 6 0 -0.512356 1.679139 0.170720 5 1 0 1.645964 -2.524721 0.234468 6 1 0 -0.801003 -1.537442 1.633597 7 6 0 1.718908 -1.443682 0.126788 8 6 0 1.917988 1.319763 -0.159734 9 1 0 -0.743655 2.090306 -0.836164 10 6 0 3.059561 0.528541 -0.272104 11 6 0 2.958108 -0.860433 -0.129007 12 1 0 2.000008 2.400167 -0.276960 13 1 0 4.025600 0.987705 -0.472727 14 1 0 3.846232 -1.483749 -0.219524 15 8 0 -1.707700 1.098777 0.691370 16 8 0 -2.225177 -0.319200 -1.402726 17 16 0 -2.201772 -0.385664 0.059569 18 1 0 -0.330712 2.516499 0.878050 19 1 0 -0.770540 -2.332955 0.048864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488430 0.7369249 0.6155929 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1220825445 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000034 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.780082701871E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 0.000004660 -0.000006738 0.000003238 2 6 -0.000005439 0.000001006 0.000000273 3 6 -0.000000963 0.000002800 -0.000000142 4 6 -0.000003143 -0.000005152 0.000002337 5 1 -0.000001259 0.000000649 -0.000000418 6 1 -0.000001072 0.000001735 -0.000002187 7 6 0.000007473 -0.000002134 0.000000810 8 6 0.000005788 -0.000001988 0.000000090 9 1 0.000001725 0.000001731 -0.000000200 10 6 -0.000001654 0.000005933 -0.000002014 11 6 -0.000005051 -0.000004777 0.000000823 12 1 -0.000001357 0.000000397 -0.000000593 13 1 0.000000930 -0.000001403 0.000001155 14 1 0.000001563 0.000000947 -0.000000593 15 8 0.000001990 0.000002837 0.000001547 16 8 -0.000001502 0.000000769 0.000001720 17 16 -0.000002086 -0.000001095 -0.000004768 18 1 -0.000000233 0.000002004 -0.000001415 19 1 -0.000000370 0.000002479 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007473 RMS 0.000002768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004085 RMS 0.000001181 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= -9.97D-09 DEPred=-7.78D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 3.30D-03 DXMaxT set to 1.44D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00338 0.00918 0.01482 0.01602 Eigenvalues --- 0.01943 0.02036 0.02102 0.02118 0.02136 Eigenvalues --- 0.02239 0.04329 0.04394 0.05657 0.06492 Eigenvalues --- 0.06623 0.10058 0.10856 0.11378 0.12106 Eigenvalues --- 0.13040 0.14394 0.16000 0.16014 0.16024 Eigenvalues --- 0.16951 0.18181 0.20111 0.22009 0.22298 Eigenvalues --- 0.22715 0.24582 0.26445 0.27984 0.29661 Eigenvalues --- 0.30945 0.31759 0.34776 0.34806 0.34846 Eigenvalues --- 0.34875 0.35658 0.36954 0.38956 0.40651 Eigenvalues --- 0.44122 0.44481 0.46253 0.46887 0.60096 Eigenvalues --- 0.94743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.07293751D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.12074 -0.08298 -0.09289 0.06265 -0.00752 Iteration 1 RMS(Cart)= 0.00005988 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81652 0.00000 0.00001 -0.00001 0.00000 2.81652 R2 2.09680 0.00000 -0.00001 0.00000 -0.00001 2.09679 R3 3.44488 0.00000 0.00000 0.00002 0.00002 3.44489 R4 2.09411 0.00000 0.00000 -0.00001 -0.00001 2.09410 R5 2.65459 0.00000 0.00000 0.00000 0.00000 2.65459 R6 2.66246 0.00000 0.00001 0.00000 0.00001 2.66247 R7 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R8 2.65767 0.00000 0.00000 0.00001 0.00001 2.65768 R9 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 R10 2.69691 0.00000 -0.00001 0.00000 -0.00001 2.69691 R11 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 R12 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R13 2.63291 0.00000 0.00000 -0.00001 -0.00001 2.63291 R14 2.63334 0.00000 -0.00001 0.00000 -0.00001 2.63333 R15 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R16 2.64563 0.00000 0.00000 0.00001 0.00001 2.64564 R17 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R18 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R19 3.18846 0.00000 0.00002 -0.00001 0.00002 3.18848 R20 2.76654 0.00000 0.00000 0.00000 0.00000 2.76654 A1 1.91347 0.00000 0.00000 0.00000 0.00000 1.91348 A2 1.98424 0.00000 0.00001 0.00000 0.00001 1.98425 A3 1.93644 0.00000 0.00001 0.00000 0.00000 1.93645 A4 1.87507 0.00000 0.00000 -0.00002 -0.00002 1.87505 A5 1.85349 0.00000 0.00000 0.00001 0.00001 1.85350 A6 1.89560 0.00000 -0.00001 0.00000 -0.00001 1.89559 A7 2.14547 0.00000 0.00001 0.00001 0.00001 2.14548 A8 2.05708 0.00000 0.00000 0.00000 -0.00001 2.05707 A9 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A10 2.16007 0.00000 -0.00001 0.00000 -0.00001 2.16006 A11 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A12 2.03650 0.00000 0.00001 0.00000 0.00001 2.03651 A13 1.92876 0.00000 -0.00001 0.00000 -0.00001 1.92875 A14 2.00158 0.00000 0.00000 0.00000 0.00000 2.00157 A15 1.95181 0.00000 0.00000 0.00001 0.00001 1.95183 A16 1.88231 0.00000 0.00002 0.00001 0.00003 1.88234 A17 1.90901 0.00000 -0.00001 -0.00002 -0.00003 1.90898 A18 1.78356 0.00000 0.00001 0.00000 0.00001 1.78356 A19 2.08776 0.00000 0.00000 -0.00001 -0.00001 2.08775 A20 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A21 2.08674 0.00000 0.00001 0.00001 0.00001 2.08676 A22 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A23 2.08854 0.00000 -0.00001 -0.00001 -0.00001 2.08853 A24 2.08582 0.00000 0.00001 0.00000 0.00001 2.08583 A25 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A26 2.09729 0.00000 0.00001 0.00001 0.00001 2.09731 A27 2.09644 0.00000 -0.00001 -0.00001 -0.00001 2.09643 A28 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A29 2.09567 0.00000 0.00001 0.00001 0.00001 2.09568 A30 2.09481 0.00000 -0.00001 -0.00001 -0.00002 2.09480 A31 2.05605 0.00000 -0.00003 0.00000 -0.00002 2.05603 A32 1.69659 0.00000 0.00000 0.00000 0.00000 1.69659 A33 1.87765 0.00000 0.00002 0.00000 0.00002 1.87767 A34 1.91639 0.00000 -0.00001 0.00001 -0.00001 1.91639 D1 -1.69419 0.00000 -0.00005 -0.00001 -0.00005 -1.69425 D2 1.42683 0.00000 -0.00005 0.00000 -0.00006 1.42677 D3 0.40469 0.00000 -0.00004 -0.00002 -0.00007 0.40462 D4 -2.75748 0.00000 -0.00005 -0.00002 -0.00007 -2.75755 D5 2.54726 0.00000 -0.00004 -0.00002 -0.00007 2.54720 D6 -0.61490 0.00000 -0.00005 -0.00002 -0.00007 -0.61497 D7 -0.79652 0.00000 0.00005 0.00002 0.00007 -0.79645 D8 1.18390 0.00000 0.00004 0.00003 0.00006 1.18396 D9 1.32390 0.00000 0.00005 0.00001 0.00007 1.32396 D10 -2.97887 0.00000 0.00004 0.00002 0.00006 -2.97881 D11 -2.96137 0.00000 0.00004 0.00002 0.00006 -2.96131 D12 -0.98096 0.00000 0.00003 0.00003 0.00006 -0.98090 D13 -0.04902 0.00000 -0.00004 0.00001 -0.00003 -0.04905 D14 3.12239 0.00000 -0.00003 0.00002 -0.00001 3.12238 D15 3.11340 0.00000 -0.00003 0.00001 -0.00002 3.11338 D16 0.00163 0.00000 -0.00002 0.00001 0.00000 0.00163 D17 0.02269 0.00000 0.00002 0.00000 0.00002 0.02272 D18 -3.12194 0.00000 0.00002 -0.00003 0.00000 -3.12194 D19 -3.13868 0.00000 0.00002 0.00000 0.00002 -3.13866 D20 -0.00013 0.00000 0.00002 -0.00002 -0.00001 -0.00013 D21 -1.89707 0.00000 0.00011 -0.00001 0.00010 -1.89698 D22 0.23475 0.00000 0.00012 0.00000 0.00012 0.23487 D23 2.25497 0.00000 0.00013 0.00001 0.00014 2.25511 D24 1.21548 0.00000 0.00009 -0.00001 0.00008 1.21556 D25 -2.93588 0.00000 0.00011 -0.00001 0.00010 -2.93578 D26 -0.91566 0.00000 0.00011 0.00000 0.00012 -0.91554 D27 -0.00329 0.00000 0.00000 0.00000 0.00001 -0.00329 D28 3.13608 0.00000 0.00001 -0.00002 -0.00001 3.13607 D29 -3.11714 0.00000 0.00002 0.00001 0.00003 -3.11712 D30 0.02223 0.00000 0.00002 -0.00001 0.00001 0.02224 D31 -0.84748 0.00000 -0.00010 0.00000 -0.00011 -0.84759 D32 1.30936 0.00000 -0.00010 0.00000 -0.00010 1.30926 D33 -2.96276 0.00000 -0.00011 -0.00002 -0.00013 -2.96288 D34 0.00023 0.00000 0.00000 0.00001 0.00001 0.00024 D35 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13924 D36 3.13878 0.00000 0.00000 -0.00001 -0.00001 3.13877 D37 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00071 D38 0.00340 0.00000 0.00001 -0.00001 0.00000 0.00340 D39 -3.14088 0.00000 0.00002 0.00001 0.00002 -3.14086 D40 -3.13598 0.00000 0.00001 0.00001 0.00002 -3.13596 D41 0.00292 0.00000 0.00001 0.00003 0.00004 0.00297 D42 -0.00185 0.00000 -0.00001 0.00000 -0.00001 -0.00186 D43 3.13763 0.00000 -0.00001 0.00000 -0.00001 3.13762 D44 -3.14075 0.00000 -0.00002 -0.00002 -0.00003 -3.14078 D45 -0.00128 0.00000 -0.00002 -0.00002 -0.00003 -0.00131 D46 1.06452 0.00000 0.00002 -0.00001 0.00002 1.06454 D47 -0.88435 0.00000 0.00001 -0.00001 0.00000 -0.88436 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-5.255330D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4904 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1096 -DE/DX = 0.0 ! ! R3 R(1,17) 1.823 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1082 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4047 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4089 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5053 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1119 -DE/DX = 0.0 ! ! R10 R(4,15) 1.4271 -DE/DX = 0.0 ! ! R11 R(4,18) 1.1111 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3933 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3935 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0898 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0883 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.634 -DE/DX = 0.0 ! ! A2 A(2,1,17) 113.6886 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.95 -DE/DX = 0.0 ! ! A4 A(6,1,17) 107.4334 -DE/DX = 0.0 ! ! A5 A(6,1,19) 106.1974 -DE/DX = 0.0 ! ! A6 A(17,1,19) 108.61 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9264 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.8622 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2011 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.763 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.5336 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.6828 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.5096 -DE/DX = 0.0 ! ! A14 A(3,4,15) 114.682 -DE/DX = 0.0 ! ! A15 A(3,4,18) 111.8308 -DE/DX = 0.0 ! ! A16 A(9,4,15) 107.8484 -DE/DX = 0.0 ! ! A17 A(9,4,18) 109.3783 -DE/DX = 0.0 ! ! A18 A(15,4,18) 102.1903 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6199 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.8182 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5616 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.8269 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6644 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.5086 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.7167 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.1659 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.1172 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.9031 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0728 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.024 -DE/DX = 0.0 ! ! A31 A(4,15,17) 117.803 -DE/DX = 0.0 ! ! A32 A(1,17,15) 97.2076 -DE/DX = 0.0 ! ! A33 A(1,17,16) 107.5815 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.8013 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -97.07 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 81.7514 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 23.1869 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) -157.9917 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 145.9475 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -35.2311 -DE/DX = 0.0 ! ! D7 D(2,1,17,15) -45.6372 -DE/DX = 0.0 ! ! D8 D(2,1,17,16) 67.8323 -DE/DX = 0.0 ! ! D9 D(6,1,17,15) 75.8538 -DE/DX = 0.0 ! ! D10 D(6,1,17,16) -170.6767 -DE/DX = 0.0 ! ! D11 D(19,1,17,15) -169.6742 -DE/DX = 0.0 ! ! D12 D(19,1,17,16) -56.2047 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -2.8088 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 178.8998 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 178.3849 -DE/DX = 0.0 ! ! D16 D(7,2,3,8) 0.0934 -DE/DX = 0.0 ! ! D17 D(1,2,7,5) 1.3002 -DE/DX = 0.0 ! ! D18 D(1,2,7,11) -178.8739 -DE/DX = 0.0 ! ! D19 D(3,2,7,5) -179.8331 -DE/DX = 0.0 ! ! D20 D(3,2,7,11) -0.0072 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -108.6944 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) 13.4503 -DE/DX = 0.0 ! ! D23 D(2,3,4,18) 129.2002 -DE/DX = 0.0 ! ! D24 D(8,3,4,9) 69.6419 -DE/DX = 0.0 ! ! D25 D(8,3,4,15) -168.2134 -DE/DX = 0.0 ! ! D26 D(8,3,4,18) -52.4635 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) -0.1887 -DE/DX = 0.0 ! ! D28 D(2,3,8,12) 179.6841 -DE/DX = 0.0 ! ! D29 D(4,3,8,10) -178.5991 -DE/DX = 0.0 ! ! D30 D(4,3,8,12) 1.2737 -DE/DX = 0.0 ! ! D31 D(3,4,15,17) -48.5569 -DE/DX = 0.0 ! ! D32 D(9,4,15,17) 75.0209 -DE/DX = 0.0 ! ! D33 D(18,4,15,17) -169.7536 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) 0.013 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) -179.8656 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.839 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.0396 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.1948 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.9594 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.6783 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.1676 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) -0.1059 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) 179.7727 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.9518 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) -0.0731 -DE/DX = 0.0 ! ! D46 D(4,15,17,1) 60.9926 -DE/DX = 0.0 ! ! D47 D(4,15,17,16) -50.6696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818605 -1.210513 0.552193 2 6 0 0.544381 -0.686004 0.254580 3 6 0 0.820477 0.683617 0.108900 4 6 0 -0.229305 1.760328 0.175459 5 1 0 1.390464 -2.678775 0.250040 6 1 0 -0.918036 -1.393128 1.642116 7 6 0 1.597237 -1.615326 0.141032 8 6 0 2.138347 1.101570 -0.148854 9 1 0 -0.405641 2.195346 -0.832528 10 6 0 3.173136 0.174606 -0.257477 11 6 0 2.899783 -1.190800 -0.112693 12 1 0 2.354068 2.163246 -0.267385 13 1 0 4.189118 0.509999 -0.456494 14 1 0 3.703875 -1.919666 -0.200284 15 8 0 -1.488541 1.333664 0.694136 16 8 0 -2.173532 -0.012611 -1.399189 17 16 0 -2.161674 -0.079034 0.063247 18 1 0 0.053347 2.569847 0.882048 19 1 0 -0.983158 -2.188906 0.058562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490441 0.000000 3 C 2.543782 1.404747 0.000000 4 C 3.052065 2.566981 1.505250 0.000000 5 H 2.669658 2.164951 3.413281 4.725976 0.000000 6 H 1.109580 2.136339 3.112242 3.545380 2.986626 7 C 2.483791 1.408913 2.426835 3.838291 1.088835 8 C 3.818476 2.428767 1.406380 2.478895 3.874204 9 H 3.699712 3.222814 2.162170 1.111923 5.306129 10 C 4.302106 2.813042 2.434817 3.778698 3.402541 11 C 3.777415 2.436724 2.808212 4.310844 2.150277 12 H 4.703170 3.415500 2.163976 2.651842 4.964014 13 H 5.390259 3.901301 3.420169 4.635208 4.301155 14 H 4.639174 3.422166 3.897007 5.399393 2.476067 15 O 2.634729 2.899145 2.469134 1.427145 4.958383 16 O 2.660581 3.251994 3.423909 3.066406 4.746626 17 S 1.822950 2.779884 3.078464 2.670186 4.405817 18 H 3.893614 3.351925 2.178098 1.111072 5.453013 19 H 1.108153 2.151862 3.392200 4.022239 2.431196 6 7 8 9 10 6 H 0.000000 7 C 2.937553 0.000000 8 C 4.332732 2.785383 0.000000 9 H 4.389027 4.413679 2.852304 0.000000 10 C 4.775347 2.417877 1.393502 4.149907 0.000000 11 C 4.206665 1.393278 2.415792 4.786437 1.400007 12 H 5.196215 3.875204 1.089836 2.817163 2.150735 13 H 5.840297 3.404686 2.156446 4.908524 1.088262 14 H 5.003372 2.155700 3.403143 5.849887 2.161233 15 O 2.942709 4.304009 3.730794 2.060551 4.896960 16 O 3.568142 4.377177 4.625693 2.884721 5.470413 17 S 2.401314 4.061484 4.464190 3.009795 5.350457 18 H 4.150477 4.521988 2.750604 1.814027 4.094970 19 H 1.773457 2.644661 4.540270 4.511013 4.791748 11 12 13 14 15 11 C 0.000000 12 H 3.401670 0.000000 13 H 2.161782 2.477176 0.000000 14 H 1.088798 4.300774 2.490858 0.000000 15 O 5.126527 4.047020 5.851340 6.192360 0.000000 16 O 5.364860 5.149222 6.453302 6.294295 2.581410 17 S 5.185105 5.052629 6.399191 6.153213 1.687260 18 H 4.820184 2.603812 4.810329 5.886724 1.985165 19 H 4.012826 5.494046 5.856774 4.701890 3.614950 16 17 18 19 16 O 0.000000 17 S 1.463991 0.000000 18 H 4.102697 3.548708 0.000000 19 H 2.877202 2.416708 4.939454 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727534 -1.342389 0.543769 2 6 0 0.559127 -0.652369 0.244124 3 6 0 0.662776 0.741130 0.100133 4 6 0 -0.512356 1.679139 0.170720 5 1 0 1.645964 -2.524721 0.234468 6 1 0 -0.801003 -1.537442 1.633597 7 6 0 1.718908 -1.443682 0.126788 8 6 0 1.917988 1.319763 -0.159734 9 1 0 -0.743655 2.090306 -0.836164 10 6 0 3.059561 0.528541 -0.272104 11 6 0 2.958108 -0.860433 -0.129007 12 1 0 2.000008 2.400167 -0.276960 13 1 0 4.025600 0.987705 -0.472727 14 1 0 3.846232 -1.483749 -0.219524 15 8 0 -1.707700 1.098777 0.691370 16 8 0 -2.225177 -0.319200 -1.402726 17 16 0 -2.201772 -0.385664 0.059569 18 1 0 -0.330712 2.516499 0.878050 19 1 0 -0.770540 -2.332955 0.048864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488430 0.7369249 0.6155929 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02677 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.606990 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.896930 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092858 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.019420 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847928 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805160 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 O 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201233 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.142138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852898 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.158020 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.119034 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 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 O 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572255 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691602 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784061 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844779 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.807115 Mulliken charges: 1 1 C -0.606990 2 C 0.103070 3 C -0.092858 4 C -0.019420 5 H 0.152072 6 H 0.194840 7 C -0.201233 8 C -0.142138 9 H 0.147102 10 C -0.158020 11 C -0.119034 12 H 0.147640 13 H 0.149182 14 H 0.145599 15 O -0.572255 16 O -0.691602 17 S 1.215939 18 H 0.155221 19 H 0.192885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.219265 2 C 0.103070 3 C -0.092858 4 C 0.282903 7 C -0.049161 8 C 0.005501 10 C -0.008838 11 C 0.026565 15 O -0.572255 16 O -0.691602 17 S 1.215939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4431 Y= -0.9230 Z= 2.6672 Tot= 3.1699 N-N= 3.431220825445D+02 E-N=-6.145747569793D+02 KE=-3.440784028050D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8O2S1|ZZY15|21-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-0.818604507,-1.2105129909,0.5521929921|C, 0.544381238,-0.6860044619,0.2545798214|C,0.8204767046,0.6836171015,0.1 08900019|C,-0.2293051038,1.760327937,0.17545908|H,1.3904635963,-2.6787 754377,0.2500404898|H,-0.9180356364,-1.3931282228,1.6421162384|C,1.597 2367954,-1.6153261618,0.1410323602|C,2.1383474396,1.1015696176,-0.1488 540023|H,-0.4056413889,2.195346286,-0.8325280099|C,3.1731363724,0.1746 06116,-0.2574771302|C,2.8997827394,-1.1908002609,-0.1126925621|H,2.354 0675525,2.1632460753,-0.2673854511|H,4.1891177883,0.5099985267,-0.4564 935481|H,3.7038747243,-1.9196660403,-0.2002839329|O,-1.4885410694,1.33 36637774,0.6941361252|O,-2.1735320174,-0.0126106604,-1.3991890136|S,-2 .1616736349,-0.0790343017,0.0632465082|H,0.0533473997,2.5698470928,0.8 820482631|H,-0.9831579925,-2.1889059919,0.0585617531||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0780083|RMSD=6.814e-009|RMSF=2.768e-006|Dipol e=0.5160745,-0.4290274,1.0511594|PG=C01 [X(C8H8O2S1)]||@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 13 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 16:44:57 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.818604507,-1.2105129909,0.5521929921 C,0,0.544381238,-0.6860044619,0.2545798214 C,0,0.8204767046,0.6836171015,0.108900019 C,0,-0.2293051038,1.760327937,0.17545908 H,0,1.3904635963,-2.6787754377,0.2500404898 H,0,-0.9180356364,-1.3931282228,1.6421162384 C,0,1.5972367954,-1.6153261618,0.1410323602 C,0,2.1383474396,1.1015696176,-0.1488540023 H,0,-0.4056413889,2.195346286,-0.8325280099 C,0,3.1731363724,0.174606116,-0.2574771302 C,0,2.8997827394,-1.1908002609,-0.1126925621 H,0,2.3540675525,2.1632460753,-0.2673854511 H,0,4.1891177883,0.5099985267,-0.4564935481 H,0,3.7038747243,-1.9196660403,-0.2002839329 O,0,-1.4885410694,1.3336637774,0.6941361252 O,0,-2.1735320174,-0.0126106604,-1.3991890136 S,0,-2.1616736349,-0.0790343017,0.0632465082 H,0,0.0533473997,2.5698470928,0.8820482631 H,0,-0.9831579925,-2.1889059919,0.0585617531 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4904 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1096 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.823 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.1082 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4047 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4089 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5053 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1119 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.4271 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.1111 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3935 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0898 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0888 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.634 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 113.6886 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.95 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 107.4334 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 106.1974 calculate D2E/DX2 analytically ! ! A6 A(17,1,19) 108.61 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.9264 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 117.8622 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.2011 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.763 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.5336 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 116.6828 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 110.5096 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 114.682 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 111.8308 calculate D2E/DX2 analytically ! ! A16 A(9,4,15) 107.8484 calculate D2E/DX2 analytically ! ! A17 A(9,4,18) 109.3783 calculate D2E/DX2 analytically ! ! A18 A(15,4,18) 102.1903 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.6199 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.8182 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.5616 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.8269 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.6644 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.5086 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 119.7167 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 120.1659 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.1172 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.9031 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.0728 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.024 calculate D2E/DX2 analytically ! ! A31 A(4,15,17) 117.803 calculate D2E/DX2 analytically ! ! A32 A(1,17,15) 97.2076 calculate D2E/DX2 analytically ! ! A33 A(1,17,16) 107.5815 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.8013 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -97.07 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 81.7514 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 23.1869 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) -157.9917 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 145.9475 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) -35.2311 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,15) -45.6372 calculate D2E/DX2 analytically ! ! D8 D(2,1,17,16) 67.8323 calculate D2E/DX2 analytically ! ! D9 D(6,1,17,15) 75.8538 calculate D2E/DX2 analytically ! ! D10 D(6,1,17,16) -170.6767 calculate D2E/DX2 analytically ! ! D11 D(19,1,17,15) -169.6742 calculate D2E/DX2 analytically ! ! D12 D(19,1,17,16) -56.2047 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -2.8088 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) 178.8998 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) 178.3849 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,8) 0.0934 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,5) 1.3002 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,11) -178.8739 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,5) -179.8331 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,11) -0.0072 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) -108.6944 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) 13.4503 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,18) 129.2002 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,9) 69.6419 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,15) -168.2134 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,18) -52.4635 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,10) -0.1887 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,12) 179.6841 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,10) -178.5991 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,12) 1.2737 calculate D2E/DX2 analytically ! ! D31 D(3,4,15,17) -48.5569 calculate D2E/DX2 analytically ! ! D32 D(9,4,15,17) 75.0209 calculate D2E/DX2 analytically ! ! D33 D(18,4,15,17) -169.7536 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) 0.013 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) -179.8656 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) 179.839 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) -0.0396 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) 0.1948 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) -179.9594 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) -179.6783 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) 0.1676 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) -0.1059 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) 179.7727 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) -179.9518 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) -0.0731 calculate D2E/DX2 analytically ! ! D46 D(4,15,17,1) 60.9926 calculate D2E/DX2 analytically ! ! D47 D(4,15,17,16) -50.6696 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 -0.818605 -1.210513 0.552193 2 6 0 0.544381 -0.686004 0.254580 3 6 0 0.820477 0.683617 0.108900 4 6 0 -0.229305 1.760328 0.175459 5 1 0 1.390464 -2.678775 0.250040 6 1 0 -0.918036 -1.393128 1.642116 7 6 0 1.597237 -1.615326 0.141032 8 6 0 2.138347 1.101570 -0.148854 9 1 0 -0.405641 2.195346 -0.832528 10 6 0 3.173136 0.174606 -0.257477 11 6 0 2.899783 -1.190800 -0.112693 12 1 0 2.354068 2.163246 -0.267385 13 1 0 4.189118 0.509999 -0.456494 14 1 0 3.703875 -1.919666 -0.200284 15 8 0 -1.488541 1.333664 0.694136 16 8 0 -2.173532 -0.012611 -1.399189 17 16 0 -2.161674 -0.079034 0.063247 18 1 0 0.053347 2.569847 0.882048 19 1 0 -0.983158 -2.188906 0.058562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490441 0.000000 3 C 2.543782 1.404747 0.000000 4 C 3.052065 2.566981 1.505250 0.000000 5 H 2.669658 2.164951 3.413281 4.725976 0.000000 6 H 1.109580 2.136339 3.112242 3.545380 2.986626 7 C 2.483791 1.408913 2.426835 3.838291 1.088835 8 C 3.818476 2.428767 1.406380 2.478895 3.874204 9 H 3.699712 3.222814 2.162170 1.111923 5.306129 10 C 4.302106 2.813042 2.434817 3.778698 3.402541 11 C 3.777415 2.436724 2.808212 4.310844 2.150277 12 H 4.703170 3.415500 2.163976 2.651842 4.964014 13 H 5.390259 3.901301 3.420169 4.635208 4.301155 14 H 4.639174 3.422166 3.897007 5.399393 2.476067 15 O 2.634729 2.899145 2.469134 1.427145 4.958383 16 O 2.660581 3.251994 3.423909 3.066406 4.746626 17 S 1.822950 2.779884 3.078464 2.670186 4.405817 18 H 3.893614 3.351925 2.178098 1.111072 5.453013 19 H 1.108153 2.151862 3.392200 4.022239 2.431196 6 7 8 9 10 6 H 0.000000 7 C 2.937553 0.000000 8 C 4.332732 2.785383 0.000000 9 H 4.389027 4.413679 2.852304 0.000000 10 C 4.775347 2.417877 1.393502 4.149907 0.000000 11 C 4.206665 1.393278 2.415792 4.786437 1.400007 12 H 5.196215 3.875204 1.089836 2.817163 2.150735 13 H 5.840297 3.404686 2.156446 4.908524 1.088262 14 H 5.003372 2.155700 3.403143 5.849887 2.161233 15 O 2.942709 4.304009 3.730794 2.060551 4.896960 16 O 3.568142 4.377177 4.625693 2.884721 5.470413 17 S 2.401314 4.061484 4.464190 3.009795 5.350457 18 H 4.150477 4.521988 2.750604 1.814027 4.094970 19 H 1.773457 2.644661 4.540270 4.511013 4.791748 11 12 13 14 15 11 C 0.000000 12 H 3.401670 0.000000 13 H 2.161782 2.477176 0.000000 14 H 1.088798 4.300774 2.490858 0.000000 15 O 5.126527 4.047020 5.851340 6.192360 0.000000 16 O 5.364860 5.149222 6.453302 6.294295 2.581410 17 S 5.185105 5.052629 6.399191 6.153213 1.687260 18 H 4.820184 2.603812 4.810329 5.886724 1.985165 19 H 4.012826 5.494046 5.856774 4.701890 3.614950 16 17 18 19 16 O 0.000000 17 S 1.463991 0.000000 18 H 4.102697 3.548708 0.000000 19 H 2.877202 2.416708 4.939454 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727534 -1.342389 0.543769 2 6 0 0.559127 -0.652369 0.244124 3 6 0 0.662776 0.741130 0.100133 4 6 0 -0.512356 1.679139 0.170720 5 1 0 1.645964 -2.524721 0.234468 6 1 0 -0.801003 -1.537442 1.633597 7 6 0 1.718908 -1.443682 0.126788 8 6 0 1.917988 1.319763 -0.159734 9 1 0 -0.743655 2.090306 -0.836164 10 6 0 3.059561 0.528541 -0.272104 11 6 0 2.958108 -0.860433 -0.129007 12 1 0 2.000008 2.400167 -0.276960 13 1 0 4.025600 0.987705 -0.472727 14 1 0 3.846232 -1.483749 -0.219524 15 8 0 -1.707700 1.098777 0.691370 16 8 0 -2.225177 -0.319200 -1.402726 17 16 0 -2.201772 -0.385664 0.059569 18 1 0 -0.330712 2.516499 0.878050 19 1 0 -0.770540 -2.332955 0.048864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488430 0.7369249 0.6155929 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1220825445 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\DIEL_ALDER\PRODUCT_BS_2_OP_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=1902581. 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) = -0.780082701898E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02677 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.606990 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.896930 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092858 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.019420 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847928 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805160 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 O 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201233 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.142138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852898 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.158020 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.119034 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 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 O 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572255 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691602 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784061 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844779 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.807115 Mulliken charges: 1 1 C -0.606990 2 C 0.103070 3 C -0.092858 4 C -0.019420 5 H 0.152072 6 H 0.194840 7 C -0.201233 8 C -0.142138 9 H 0.147102 10 C -0.158020 11 C -0.119034 12 H 0.147640 13 H 0.149182 14 H 0.145599 15 O -0.572255 16 O -0.691602 17 S 1.215939 18 H 0.155221 19 H 0.192885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.219265 2 C 0.103070 3 C -0.092858 4 C 0.282904 7 C -0.049161 8 C 0.005501 10 C -0.008838 11 C 0.026565 15 O -0.572255 16 O -0.691602 17 S 1.215939 APT charges: 1 1 C -0.813847 2 C 0.192400 3 C -0.109852 4 C 0.083902 5 H 0.178505 6 H 0.200786 7 C -0.242707 8 C -0.124391 9 H 0.113374 10 C -0.241856 11 C -0.133461 12 H 0.170479 13 H 0.188375 14 H 0.180704 15 O -0.781151 16 O -0.775208 17 S 1.564381 18 H 0.131714 19 H 0.217865 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.395195 2 C 0.192400 3 C -0.109852 4 C 0.328990 7 C -0.064202 8 C 0.046088 10 C -0.053481 11 C 0.047243 15 O -0.781151 16 O -0.775208 17 S 1.564381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4431 Y= -0.9230 Z= 2.6672 Tot= 3.1699 N-N= 3.431220825445D+02 E-N=-6.145747569840D+02 KE=-3.440784028032D+01 Exact polarizability: 119.844 -0.596 102.528 -1.171 -0.675 50.090 Approx polarizability: 87.924 0.840 93.852 -2.990 -0.606 44.291 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 --- -1.4854 -0.5814 -0.1232 0.1413 0.9593 1.2256 Low frequencies --- 27.8963 97.2369 141.3242 Diagonal vibrational polarizability: 184.7270820 48.9329633 59.0115226 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 -- 27.8962 97.2369 141.3242 Red. masses -- 4.1163 5.3639 2.9707 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6999 9.0806 11.3947 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.21 0.01 0.07 0.06 0.01 -0.01 -0.11 2 6 0.03 -0.01 -0.09 0.01 0.03 -0.05 0.03 0.01 0.03 3 6 0.02 -0.01 -0.09 0.05 0.04 0.08 0.03 0.01 0.02 4 6 0.00 -0.04 -0.19 0.06 0.05 -0.01 0.08 0.05 0.22 5 1 0.06 0.01 0.02 -0.09 -0.02 -0.41 0.05 0.03 0.21 6 1 0.07 -0.31 -0.25 0.07 0.17 0.08 -0.04 -0.16 -0.14 7 6 0.05 0.01 0.02 -0.04 -0.01 -0.22 0.04 0.02 0.12 8 6 0.04 0.01 0.03 0.09 0.03 0.24 0.02 -0.01 -0.09 9 1 -0.09 -0.24 -0.26 0.20 0.10 -0.02 0.17 0.39 0.34 10 6 0.06 0.03 0.14 0.06 0.00 0.14 0.02 -0.01 -0.09 11 6 0.07 0.03 0.13 -0.01 -0.02 -0.14 0.04 0.00 0.07 12 1 0.03 0.01 0.03 0.14 0.05 0.42 0.01 -0.02 -0.18 13 1 0.07 0.04 0.22 0.09 0.00 0.27 0.00 -0.02 -0.19 14 1 0.09 0.04 0.22 -0.05 -0.05 -0.28 0.05 0.01 0.15 15 8 0.08 -0.01 0.02 -0.03 0.10 -0.19 -0.02 0.01 -0.06 16 8 -0.25 0.06 0.08 -0.14 -0.29 0.03 -0.18 -0.11 -0.03 17 16 -0.03 0.00 0.08 -0.01 0.02 0.03 -0.01 0.02 -0.03 18 1 0.01 0.11 -0.37 0.00 0.03 0.04 0.10 -0.19 0.50 19 1 0.01 0.05 -0.43 -0.02 0.02 0.16 0.03 0.06 -0.25 4 5 6 A A A Frequencies -- 225.4896 254.8775 294.3878 Red. masses -- 3.1025 3.3809 7.3354 Frc consts -- 0.0929 0.1294 0.3746 IR Inten -- 5.3592 3.3123 19.6054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.04 0.02 0.12 0.16 -0.04 0.08 -0.09 2 6 0.03 0.01 0.18 0.05 0.02 0.02 -0.08 0.19 -0.01 3 6 0.04 0.01 0.18 0.06 0.02 0.00 0.06 0.19 -0.02 4 6 -0.01 -0.03 -0.08 0.00 -0.06 0.01 -0.03 0.07 -0.02 5 1 0.07 0.03 0.28 0.02 0.01 0.00 -0.27 0.09 0.12 6 1 -0.11 -0.22 -0.09 -0.03 0.61 0.26 -0.04 -0.01 -0.10 7 6 0.04 0.02 0.16 0.03 0.01 0.00 -0.16 0.08 0.05 8 6 0.03 0.01 0.16 0.06 0.01 -0.01 0.12 0.07 0.01 9 1 0.05 -0.27 -0.20 -0.03 -0.06 0.02 -0.29 -0.16 -0.05 10 6 -0.02 -0.01 -0.16 0.06 -0.01 0.01 0.02 -0.07 -0.02 11 6 -0.01 -0.01 -0.16 0.04 0.00 0.00 -0.11 -0.06 0.00 12 1 0.04 0.03 0.28 0.07 0.01 -0.02 0.24 0.06 0.05 13 1 -0.06 -0.02 -0.38 0.07 -0.01 0.03 0.07 -0.19 -0.06 14 1 -0.05 -0.03 -0.38 0.04 -0.02 0.00 -0.19 -0.16 -0.01 15 8 -0.01 0.01 -0.05 0.03 -0.11 0.03 0.23 -0.18 0.32 16 8 -0.06 0.05 -0.02 -0.22 0.13 -0.06 0.03 -0.28 -0.09 17 16 0.00 -0.01 -0.02 -0.04 -0.07 -0.08 -0.03 0.03 -0.07 18 1 -0.11 0.15 -0.27 -0.04 -0.05 0.02 -0.08 0.23 -0.21 19 1 0.07 0.05 -0.22 0.05 -0.08 0.61 0.06 0.11 -0.17 7 8 9 A A A Frequencies -- 338.9698 393.0128 410.1053 Red. masses -- 5.8838 9.0045 2.4855 Frc consts -- 0.3983 0.8195 0.2463 IR Inten -- 20.3477 26.3013 12.1157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.05 -0.02 0.20 -0.10 0.00 0.00 0.00 2 6 0.03 -0.22 0.02 0.09 0.05 -0.13 0.03 0.03 0.18 3 6 -0.01 -0.21 0.03 0.12 0.04 0.00 0.05 0.03 0.20 4 6 0.07 -0.13 -0.01 -0.09 -0.17 0.05 -0.01 -0.03 0.00 5 1 0.32 -0.06 -0.03 0.10 0.06 0.08 -0.09 -0.04 -0.55 6 1 -0.18 0.19 0.08 0.12 0.14 -0.10 -0.11 -0.19 -0.05 7 6 0.15 -0.05 -0.01 0.13 0.05 0.00 -0.02 0.00 -0.16 8 6 -0.11 -0.02 0.02 0.20 -0.03 0.02 0.00 -0.01 -0.15 9 1 0.04 -0.26 -0.07 -0.09 -0.24 0.01 0.05 -0.26 -0.12 10 6 -0.02 0.14 -0.01 0.20 -0.05 -0.11 0.03 0.00 0.03 11 6 0.09 0.14 -0.02 0.19 -0.04 0.02 0.02 0.00 0.06 12 1 -0.28 -0.01 0.05 0.25 -0.03 0.11 -0.06 -0.05 -0.54 13 1 -0.08 0.26 -0.02 0.18 -0.07 -0.24 0.03 -0.01 0.05 14 1 0.16 0.24 -0.04 0.17 -0.08 0.13 0.02 0.00 0.12 15 8 0.10 0.02 0.16 -0.25 -0.01 0.01 -0.02 0.00 0.00 16 8 -0.02 -0.16 -0.08 0.22 -0.02 0.04 -0.01 0.00 -0.01 17 16 -0.07 0.19 -0.06 -0.31 0.01 0.07 -0.01 0.00 -0.01 18 1 0.20 -0.02 -0.18 -0.16 -0.14 0.03 -0.12 0.14 -0.17 19 1 -0.26 -0.04 0.18 -0.07 0.24 -0.19 0.06 0.08 -0.18 10 11 12 A A A Frequencies -- 437.0457 454.8096 568.7227 Red. masses -- 6.2533 2.7003 6.2540 Frc consts -- 0.7037 0.3291 1.1918 IR Inten -- 21.7315 1.4294 1.5821 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 0.10 2 6 0.14 0.02 -0.12 0.06 0.02 0.13 -0.18 0.00 0.05 3 6 -0.11 0.05 0.06 -0.04 0.00 -0.12 -0.14 0.01 -0.03 4 6 -0.21 0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 -0.02 5 1 -0.02 -0.09 -0.02 0.04 0.02 0.19 0.05 0.28 -0.11 6 1 0.19 0.27 -0.01 -0.06 -0.13 -0.04 -0.16 -0.22 0.09 7 6 0.08 -0.10 -0.03 0.06 0.01 0.08 0.03 0.31 -0.07 8 6 -0.07 -0.07 0.06 -0.01 -0.04 -0.09 0.04 -0.29 0.06 9 1 -0.28 -0.24 -0.08 -0.14 0.09 0.07 -0.14 0.18 0.01 10 6 -0.10 -0.14 -0.07 0.05 -0.02 0.19 0.25 -0.03 -0.08 11 6 0.11 -0.14 0.08 0.02 -0.05 -0.19 0.22 0.02 0.00 12 1 0.05 -0.07 0.12 0.00 -0.06 -0.23 0.06 -0.26 0.17 13 1 -0.15 -0.09 -0.24 0.10 0.04 0.56 0.14 0.14 -0.14 14 1 0.17 -0.06 0.25 -0.04 -0.08 -0.57 0.09 -0.17 0.13 15 8 -0.22 0.13 0.17 -0.07 0.01 0.05 -0.01 0.06 0.06 16 8 -0.09 -0.07 -0.04 -0.01 -0.01 -0.02 -0.03 0.00 -0.03 17 16 0.16 0.06 -0.04 0.00 0.02 -0.01 0.01 -0.01 -0.03 18 1 -0.16 0.22 -0.25 0.02 -0.08 0.07 -0.02 0.15 -0.03 19 1 0.08 0.04 0.09 0.07 0.10 -0.16 -0.06 -0.21 0.12 13 14 15 A A A Frequencies -- 613.8990 639.2067 663.1898 Red. masses -- 6.2126 3.4196 5.8263 Frc consts -- 1.3795 0.8232 1.5098 IR Inten -- 36.0398 26.2094 68.2340 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.01 0.03 0.00 0.10 0.01 0.03 0.02 2 6 0.14 0.03 0.09 0.03 0.03 0.19 0.08 0.00 0.19 3 6 -0.17 0.06 0.02 0.00 -0.02 -0.22 0.01 -0.04 -0.19 4 6 -0.03 0.24 -0.07 -0.06 -0.12 -0.04 0.08 0.08 -0.03 5 1 0.02 -0.05 -0.24 -0.09 -0.04 -0.36 -0.01 -0.12 -0.34 6 1 0.05 0.06 -0.02 -0.11 -0.34 0.00 -0.12 -0.21 -0.04 7 6 0.15 -0.04 -0.05 -0.03 -0.01 -0.08 0.02 -0.10 -0.06 8 6 -0.18 -0.07 0.07 0.05 0.05 0.07 0.02 0.07 0.05 9 1 -0.03 0.48 0.05 -0.19 0.14 0.10 0.03 0.23 0.06 10 6 -0.19 -0.10 0.02 0.01 0.00 -0.08 -0.05 0.02 -0.05 11 6 0.20 -0.12 0.01 -0.02 0.01 0.08 -0.02 0.00 0.06 12 1 -0.07 -0.08 0.04 0.10 0.07 0.39 0.05 0.09 0.32 13 1 -0.30 0.09 -0.10 0.02 -0.06 -0.20 -0.04 -0.04 -0.13 14 1 0.28 0.02 -0.01 0.00 0.01 0.22 0.05 0.09 0.12 15 8 0.21 -0.17 -0.10 -0.07 -0.14 -0.04 0.03 0.32 0.17 16 8 0.05 0.02 0.02 -0.02 0.01 0.00 0.00 -0.01 -0.05 17 16 -0.13 0.02 0.02 0.05 0.10 0.01 -0.09 -0.18 -0.05 18 1 -0.13 0.07 0.18 0.00 -0.32 0.19 0.46 0.01 -0.02 19 1 0.12 0.12 -0.07 0.06 0.15 -0.23 0.17 0.10 -0.20 16 17 18 A A A Frequencies -- 746.9552 792.7594 828.0879 Red. masses -- 4.9300 1.2671 4.6026 Frc consts -- 1.6206 0.4692 1.8595 IR Inten -- 22.7595 47.8333 13.0674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.38 -0.19 0.02 -0.06 -0.04 -0.03 0.00 0.05 2 6 -0.03 -0.01 0.08 0.01 -0.01 -0.01 -0.10 0.10 -0.04 3 6 -0.06 -0.08 -0.02 0.00 0.01 -0.02 0.03 -0.02 -0.03 4 6 0.01 -0.06 -0.02 -0.02 0.02 -0.03 0.12 -0.24 0.03 5 1 -0.03 0.03 -0.27 -0.05 -0.06 -0.39 -0.22 0.27 -0.09 6 1 -0.31 0.39 -0.14 0.04 0.16 0.01 0.03 -0.14 0.02 7 6 -0.03 0.05 0.01 0.00 -0.02 0.05 0.02 0.28 -0.01 8 6 -0.06 -0.16 0.05 0.03 0.02 0.04 -0.06 0.12 0.02 9 1 0.02 0.06 0.03 -0.07 0.13 0.04 0.18 -0.24 -0.01 10 6 0.06 0.03 -0.01 0.03 0.01 0.05 -0.23 -0.11 0.08 11 6 0.00 0.05 0.02 -0.01 0.02 0.06 0.19 -0.15 0.01 12 1 -0.17 -0.15 -0.03 -0.03 -0.02 -0.36 -0.01 0.08 -0.17 13 1 -0.03 0.13 -0.18 -0.05 -0.07 -0.53 -0.31 -0.02 -0.25 14 1 -0.07 -0.02 -0.15 -0.11 -0.04 -0.52 0.11 -0.16 -0.28 15 8 0.03 -0.03 -0.02 -0.01 0.00 0.01 0.02 0.06 0.00 16 8 0.02 -0.01 0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 17 16 0.12 -0.08 0.04 -0.01 0.01 0.00 0.02 -0.01 -0.01 18 1 0.11 -0.15 0.07 0.03 -0.06 0.06 0.26 -0.22 -0.01 19 1 -0.22 0.32 -0.15 0.01 -0.15 0.17 0.02 0.04 -0.07 19 20 21 A A A Frequencies -- 854.8551 873.4811 897.5039 Red. masses -- 1.9678 2.7173 1.4065 Frc consts -- 0.8473 1.2215 0.6675 IR Inten -- 41.3031 16.6167 10.1571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.10 0.15 0.22 -0.03 -0.11 -0.02 0.02 0.05 2 6 0.00 0.02 -0.09 0.02 0.09 0.05 -0.01 -0.01 -0.05 3 6 -0.04 -0.03 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 4 6 0.02 -0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 0.06 5 1 0.00 0.02 0.20 -0.19 0.07 -0.25 -0.06 -0.06 -0.51 6 1 0.38 -0.47 0.03 0.22 0.38 -0.02 0.12 -0.18 0.02 7 6 -0.03 -0.01 -0.02 -0.06 0.09 0.04 0.02 -0.01 0.09 8 6 -0.02 -0.10 0.05 -0.06 -0.15 -0.02 -0.02 -0.01 -0.09 9 1 0.04 0.00 0.00 0.12 -0.08 -0.01 0.04 -0.19 -0.05 10 6 0.05 0.04 0.04 0.01 0.02 -0.04 0.00 0.00 -0.03 11 6 -0.06 0.04 0.02 -0.10 0.03 0.01 0.02 0.01 0.06 12 1 -0.16 -0.12 -0.26 -0.11 -0.10 0.32 0.09 0.05 0.53 13 1 -0.03 0.03 -0.31 0.03 0.08 0.26 0.03 0.02 0.18 14 1 -0.10 -0.01 -0.11 -0.16 -0.07 0.05 -0.05 -0.02 -0.43 15 8 0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 -0.02 16 8 -0.02 0.01 -0.05 0.01 0.00 0.01 -0.01 0.00 -0.02 17 16 -0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 18 1 0.05 -0.04 0.01 0.16 -0.12 0.01 -0.11 0.19 -0.12 19 1 0.02 0.33 -0.40 0.43 -0.16 0.22 -0.12 0.10 -0.11 22 23 24 A A A Frequencies -- 943.8513 971.1627 984.4277 Red. masses -- 1.6089 1.7346 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2877 8.7306 0.4704 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.02 3 6 -0.02 -0.01 -0.08 -0.02 -0.01 -0.12 -0.01 0.00 -0.06 4 6 0.04 0.03 0.11 0.05 0.04 0.13 0.02 0.01 0.05 5 1 0.08 0.04 0.47 -0.06 -0.04 -0.41 0.04 0.02 0.25 6 1 -0.17 0.10 -0.02 0.04 -0.01 0.00 -0.06 0.02 -0.01 7 6 -0.02 -0.01 -0.10 0.01 0.01 0.09 -0.01 -0.01 -0.07 8 6 -0.02 -0.02 -0.05 0.00 0.00 0.10 0.01 0.00 0.11 9 1 0.05 -0.35 -0.08 0.01 -0.38 -0.08 -0.01 -0.14 -0.03 10 6 0.02 0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 -0.15 11 6 0.00 0.01 0.04 -0.02 0.00 -0.10 0.02 0.01 0.13 12 1 0.03 0.01 0.29 -0.08 -0.05 -0.43 -0.08 -0.05 -0.43 13 1 -0.09 -0.03 -0.50 -0.02 0.02 -0.01 0.09 0.06 0.58 14 1 -0.04 -0.01 -0.19 0.08 0.05 0.47 -0.09 -0.04 -0.52 15 8 0.00 -0.01 -0.03 -0.01 -0.02 -0.03 0.00 -0.01 -0.01 16 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.29 -0.22 -0.10 0.33 -0.25 -0.03 0.12 -0.09 19 1 0.15 -0.04 0.05 -0.01 0.01 0.00 0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0024 1070.2375 1092.8698 Red. masses -- 2.3426 5.3118 1.7053 Frc consts -- 1.5450 3.5847 1.2000 IR Inten -- 94.9119 124.7890 40.0087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.06 0.06 0.00 0.04 -0.01 -0.01 -0.03 2 6 -0.06 0.07 -0.09 0.11 -0.17 -0.03 -0.02 0.04 0.07 3 6 -0.05 -0.05 0.03 0.12 0.16 -0.02 -0.04 -0.05 0.00 4 6 -0.02 0.00 0.00 -0.06 -0.08 0.02 -0.01 0.01 0.01 5 1 -0.13 -0.04 -0.10 0.38 0.00 -0.10 -0.16 0.03 0.10 6 1 -0.66 -0.12 -0.05 -0.15 -0.10 -0.02 0.71 0.06 0.04 7 6 0.08 -0.04 0.02 -0.17 0.05 0.03 0.04 0.00 -0.03 8 6 0.07 -0.01 -0.01 -0.17 0.00 0.03 0.05 0.02 -0.01 9 1 0.03 0.01 -0.01 -0.06 0.06 0.06 -0.02 -0.01 0.00 10 6 -0.01 0.08 -0.01 0.04 -0.19 0.01 0.00 0.05 0.00 11 6 -0.02 -0.07 0.00 0.05 0.18 -0.02 -0.01 -0.05 0.01 12 1 -0.15 0.01 -0.01 0.40 -0.05 -0.06 -0.13 0.04 0.03 13 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 14 1 0.12 0.14 -0.03 -0.27 -0.29 0.07 0.05 0.03 0.00 15 8 0.01 0.00 0.00 0.06 0.05 -0.02 0.00 0.00 0.00 16 8 0.01 -0.01 0.19 0.01 -0.01 0.27 0.00 0.00 0.13 17 16 0.00 0.01 -0.09 -0.01 0.00 -0.14 0.00 0.00 -0.08 18 1 0.06 -0.01 -0.01 -0.08 -0.04 0.03 0.07 0.04 -0.05 19 1 0.58 0.05 -0.08 -0.16 0.09 -0.13 -0.59 0.01 0.02 28 29 30 A A A Frequencies -- 1114.5328 1151.5029 1155.3940 Red. masses -- 5.7752 1.2208 1.3541 Frc consts -- 4.2267 0.9537 1.0650 IR Inten -- 37.1354 4.8607 4.0853 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 -0.01 0.01 2 6 -0.05 -0.09 0.00 -0.01 -0.04 0.01 0.02 0.00 -0.01 3 6 0.10 -0.10 0.04 0.01 -0.06 -0.03 0.03 0.01 0.01 4 6 0.33 0.26 -0.15 0.00 0.04 -0.03 0.02 0.02 0.00 5 1 0.24 0.07 -0.05 0.03 0.03 -0.02 -0.48 -0.02 0.08 6 1 -0.05 0.05 -0.01 -0.04 0.06 0.00 -0.09 0.00 0.00 7 6 -0.02 0.11 -0.01 0.00 0.04 0.00 -0.05 -0.05 0.01 8 6 -0.01 0.00 -0.01 -0.01 0.05 0.00 -0.04 0.05 0.00 9 1 -0.26 0.10 0.00 0.59 0.07 -0.14 -0.19 -0.01 0.04 10 6 -0.09 -0.05 0.02 0.01 0.00 0.00 0.08 0.05 -0.02 11 6 -0.02 0.03 0.00 0.01 -0.03 0.00 0.07 -0.06 -0.01 12 1 0.07 -0.01 0.03 -0.28 0.07 0.01 -0.39 0.09 0.06 13 1 -0.07 -0.07 0.02 0.08 -0.15 0.00 -0.16 0.52 -0.02 14 1 -0.08 -0.05 0.02 -0.18 -0.30 0.06 -0.17 -0.40 0.06 15 8 -0.28 -0.18 0.09 -0.01 0.00 0.05 -0.01 -0.01 -0.01 16 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.61 0.10 -0.18 -0.58 0.00 0.17 0.16 0.01 -0.04 19 1 0.03 0.10 -0.12 -0.01 0.05 -0.07 -0.02 0.00 -0.01 31 32 33 A A A Frequencies -- 1162.5000 1204.4352 1235.0000 Red. masses -- 1.3675 1.1580 1.1517 Frc consts -- 1.0888 0.9897 1.0350 IR Inten -- 22.2008 39.4202 44.0417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.07 -0.07 0.04 -0.04 -0.04 0.02 2 6 0.00 0.06 0.00 0.03 0.00 -0.02 -0.06 0.01 0.01 3 6 0.02 0.06 -0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 4 6 0.07 -0.01 -0.04 0.01 -0.01 0.00 -0.02 -0.01 0.01 5 1 -0.27 -0.03 0.05 -0.27 0.04 0.02 0.35 -0.05 -0.05 6 1 0.02 -0.05 0.00 -0.40 0.48 0.08 0.24 0.42 0.12 7 6 -0.02 -0.06 0.01 0.01 0.02 0.00 0.02 -0.02 0.00 8 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.05 0.01 -0.01 9 1 0.42 0.00 -0.11 -0.02 0.01 0.01 0.04 0.08 0.03 10 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 11 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 12 1 0.26 -0.09 -0.05 0.05 -0.01 -0.01 0.28 -0.01 -0.04 13 1 -0.24 0.48 -0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 0.26 0.38 -0.08 0.06 0.12 -0.02 -0.14 -0.21 0.04 15 8 -0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 18 1 -0.29 -0.07 0.13 0.03 0.01 -0.02 -0.01 0.05 -0.07 19 1 -0.10 -0.04 0.06 -0.45 0.22 -0.46 0.27 0.16 -0.39 34 35 36 A A A Frequencies -- 1242.6987 1245.3274 1275.8211 Red. masses -- 1.1660 1.2197 1.4355 Frc consts -- 1.0609 1.1145 1.3767 IR Inten -- 19.1651 4.0797 45.6115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.01 -0.01 0.10 0.02 -0.02 2 6 -0.03 -0.04 0.01 0.03 0.03 -0.01 -0.05 0.01 0.01 3 6 0.06 -0.02 0.00 -0.06 0.01 0.01 0.07 -0.04 0.00 4 6 0.01 -0.05 0.00 0.03 -0.07 0.01 0.00 0.01 0.00 5 1 -0.14 0.01 0.02 0.02 0.00 0.00 0.32 0.00 -0.05 6 1 0.17 0.11 0.03 -0.20 -0.21 -0.06 -0.24 -0.11 -0.05 7 6 -0.05 0.01 0.01 0.05 0.00 -0.01 0.01 0.03 0.00 8 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.08 -0.03 -0.01 9 1 -0.14 0.48 0.25 0.18 0.47 0.18 -0.48 -0.03 0.10 10 6 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 0.01 11 6 0.03 0.00 -0.01 -0.03 -0.01 0.01 -0.05 -0.04 0.01 12 1 -0.27 0.02 0.04 0.29 -0.03 -0.05 -0.20 -0.01 0.04 13 1 0.04 -0.08 0.00 -0.03 0.06 0.00 -0.22 0.35 0.00 14 1 0.24 0.32 -0.07 -0.21 -0.28 0.06 0.02 0.06 -0.01 15 8 0.00 0.01 0.00 -0.01 -0.02 0.01 0.03 0.04 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.27 0.31 -0.33 0.00 0.30 -0.42 -0.41 -0.01 0.14 19 1 0.25 0.04 -0.11 -0.27 -0.08 0.21 -0.35 -0.03 0.12 37 38 39 A A A Frequencies -- 1282.1259 1304.2952 1347.7810 Red. masses -- 2.0786 1.3124 4.2161 Frc consts -- 2.0131 1.3154 4.5123 IR Inten -- 33.0279 16.4821 1.8386 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 -0.02 0.06 0.01 -0.01 -0.17 -0.07 0.03 2 6 -0.06 -0.13 0.02 -0.04 0.01 0.00 0.24 0.05 -0.05 3 6 0.05 -0.16 0.01 0.04 0.01 -0.01 0.21 -0.05 -0.03 4 6 -0.14 0.07 0.03 -0.11 0.02 0.03 -0.13 0.06 0.02 5 1 -0.60 0.10 0.09 0.34 -0.03 -0.05 -0.42 0.15 0.05 6 1 -0.01 -0.10 -0.04 -0.12 -0.02 -0.02 0.07 0.00 0.04 7 6 -0.01 0.06 0.00 -0.05 0.00 0.01 0.14 0.11 -0.03 8 6 0.03 0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 9 1 0.05 -0.01 -0.03 0.50 0.07 -0.09 0.14 0.09 -0.01 10 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 0.03 11 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 0.01 12 1 0.65 -0.02 -0.11 -0.33 0.04 0.05 -0.45 -0.10 0.08 13 1 -0.08 0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 0.03 14 1 0.06 0.10 -0.02 0.17 0.21 -0.05 -0.32 -0.16 0.07 15 8 0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 16 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.09 0.04 -0.02 0.52 0.05 -0.20 0.14 0.07 -0.09 19 1 0.09 -0.01 0.09 -0.18 0.00 0.04 0.13 -0.03 -0.03 40 41 42 A A A Frequencies -- 1477.8526 1535.3431 1645.1060 Red. masses -- 4.6884 4.9087 10.4026 Frc consts -- 6.0330 6.8175 16.5875 IR Inten -- 18.5009 35.5157 0.9174 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 -0.07 -0.05 0.02 0.00 -0.03 0.00 2 6 -0.24 0.11 0.03 0.23 0.16 -0.05 -0.17 0.44 -0.01 3 6 0.26 0.05 -0.05 0.17 -0.19 -0.01 0.11 -0.32 0.01 4 6 -0.07 0.01 0.01 -0.04 0.05 0.00 -0.02 0.04 0.00 5 1 -0.05 -0.14 0.02 0.49 0.01 -0.08 -0.02 -0.04 0.01 6 1 -0.03 0.04 0.00 -0.07 -0.03 -0.01 -0.07 0.01 0.00 7 6 0.01 -0.18 0.02 -0.20 0.08 0.03 0.26 -0.13 -0.03 8 6 -0.06 -0.17 0.03 -0.20 -0.04 0.04 -0.34 0.19 0.04 9 1 0.06 0.04 0.01 -0.08 0.06 0.04 -0.08 0.05 0.06 10 6 -0.17 0.17 0.01 0.04 0.22 -0.03 0.26 -0.40 -0.01 11 6 0.20 0.12 -0.04 0.00 -0.23 0.02 -0.08 0.19 0.00 12 1 0.09 -0.15 0.00 0.48 -0.09 -0.07 0.18 0.07 -0.03 13 1 0.17 -0.52 0.02 0.18 -0.15 -0.02 -0.02 0.14 -0.01 14 1 -0.22 -0.47 0.08 0.21 0.14 -0.05 -0.07 0.06 0.01 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.02 -0.05 -0.11 0.05 -0.02 -0.12 0.04 -0.03 19 1 -0.12 0.00 0.00 -0.09 -0.02 0.03 -0.20 0.00 0.04 43 44 45 A A A Frequencies -- 1647.6521 2647.9932 2663.5189 Red. masses -- 10.6698 1.0840 1.0861 Frc consts -- 17.0663 4.4784 4.5397 IR Inten -- 16.7658 51.2259 102.2784 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 2 6 -0.19 -0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 5 1 -0.16 0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.06 0.02 0.03 0.00 0.00 -0.01 -0.06 -0.16 0.71 7 6 0.41 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.35 -0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.10 -0.01 -0.02 0.17 -0.34 0.73 0.00 0.00 0.01 10 6 0.15 0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.34 -0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 -0.03 -0.01 0.09 0.45 0.33 0.00 0.00 0.00 19 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 0.27 46 47 48 A A A Frequencies -- 2711.6283 2732.1050 2747.7600 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6094 4.7578 IR Inten -- 65.6077 102.8213 26.1420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.11 -0.01 0.02 0.35 -0.04 6 1 0.00 0.00 0.03 -0.05 -0.11 0.67 0.00 0.00 -0.03 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 9 1 0.12 -0.20 0.52 -0.01 0.01 -0.02 0.00 0.01 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 12 1 0.00 0.05 -0.01 0.00 -0.01 0.00 0.05 0.61 -0.07 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 0.09 14 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.38 -0.27 -0.04 15 8 0.01 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.62 -0.51 0.01 0.03 0.02 0.00 0.02 0.02 19 1 0.00 -0.03 -0.02 -0.03 -0.64 -0.33 0.00 0.04 0.02 49 50 51 A A A Frequencies -- 2752.4894 2757.7618 2767.2941 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2004 206.0044 130.6085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 1 -0.03 -0.44 0.04 0.05 0.68 -0.07 -0.03 -0.44 0.04 6 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 7 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 6 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 9 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 10 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 11 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 12 1 0.05 0.63 -0.07 0.02 0.30 -0.03 0.03 0.33 -0.04 13 1 -0.10 -0.05 0.02 0.53 0.25 -0.11 0.54 0.26 -0.11 14 1 -0.51 0.36 0.05 -0.23 0.16 0.02 0.45 -0.32 -0.05 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.02 19 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.05 -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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 839.866492449.016562931.71217 X 0.99998 -0.00115 -0.00654 Y 0.00098 0.99966 -0.02609 Z 0.00657 0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14884 0.73692 0.61559 Zero-point vibrational energy 355783.1 (Joules/Mol) 85.03420 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.14 139.90 203.33 324.43 366.71 (Kelvin) 423.56 487.70 565.46 590.05 628.81 654.37 818.26 883.26 919.67 954.18 1074.70 1140.60 1191.43 1229.94 1256.74 1291.31 1357.99 1397.28 1416.37 1522.23 1539.83 1572.39 1603.56 1656.75 1662.35 1672.58 1732.91 1776.89 1787.96 1791.75 1835.62 1844.69 1876.59 1939.15 2126.30 2209.01 2366.94 2370.60 3809.87 3832.20 3901.42 3930.88 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.895 Vibration 1 0.593 1.984 5.974 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137537D-45 -45.861581 -105.600192 Total V=0 0.294336D+17 16.468844 37.920914 Vib (Bot) 0.182767D-59 -59.738103 -137.552065 Vib (Bot) 1 0.742281D+01 0.870568 2.004558 Vib (Bot) 2 0.211171D+01 0.324634 0.747497 Vib (Bot) 3 0.143827D+01 0.157841 0.363443 Vib (Bot) 4 0.875179D+00 -0.057903 -0.133327 Vib (Bot) 5 0.763963D+00 -0.116927 -0.269236 Vib (Bot) 6 0.648034D+00 -0.188402 -0.433813 Vib (Bot) 7 0.548149D+00 -0.261102 -0.601209 Vib (Bot) 8 0.455820D+00 -0.341207 -0.785657 Vib (Bot) 9 0.431373D+00 -0.365147 -0.840783 Vib (Bot) 10 0.396473D+00 -0.401786 -0.925147 Vib (Bot) 11 0.375577D+00 -0.425301 -0.979291 Vib (Bot) 12 0.270957D+00 -0.567099 -1.305794 Vib (Bot) 13 0.239749D+00 -0.620244 -1.428164 Vib (V=0) 0.391130D+03 2.592322 5.969041 Vib (V=0) 1 0.793963D+01 0.899800 2.071867 Vib (V=0) 2 0.267009D+01 0.426526 0.982114 Vib (V=0) 3 0.202270D+01 0.305932 0.704435 Vib (V=0) 4 0.150794D+01 0.178383 0.410743 Vib (V=0) 5 0.141304D+01 0.150154 0.345743 Vib (V=0) 6 0.131850D+01 0.120081 0.276497 Vib (V=0) 7 0.124193D+01 0.094099 0.216670 Vib (V=0) 8 0.117659D+01 0.070625 0.162619 Vib (V=0) 9 0.116037D+01 0.064595 0.148735 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112535D+01 0.051286 0.118091 Vib (V=0) 12 0.106870D+01 0.028855 0.066441 Vib (V=0) 13 0.105451D+01 0.023050 0.053075 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879039D+06 5.944008 13.686584 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004660 -0.000006738 0.000003240 2 6 -0.000005441 0.000001011 0.000000272 3 6 -0.000000967 0.000002795 -0.000000142 4 6 -0.000003142 -0.000005152 0.000002337 5 1 -0.000001259 0.000000649 -0.000000419 6 1 -0.000001071 0.000001735 -0.000002187 7 6 0.000007479 -0.000002135 0.000000808 8 6 0.000005793 -0.000001989 0.000000089 9 1 0.000001725 0.000001731 -0.000000200 10 6 -0.000001656 0.000005939 -0.000002013 11 6 -0.000005055 -0.000004782 0.000000824 12 1 -0.000001357 0.000000397 -0.000000592 13 1 0.000000930 -0.000001403 0.000001155 14 1 0.000001563 0.000000947 -0.000000593 15 8 0.000001990 0.000002837 0.000001547 16 8 -0.000001502 0.000000770 0.000001722 17 16 -0.000002086 -0.000001095 -0.000004772 18 1 -0.000000233 0.000002004 -0.000001415 19 1 -0.000000370 0.000002479 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007479 RMS 0.000002769 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004088 RMS 0.000001182 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15870 0.16009 Eigenvalues --- 0.16695 0.19258 0.20707 0.24243 0.24998 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37866 0.40881 Eigenvalues --- 0.48203 0.49706 0.52471 0.53128 0.53994 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 69.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R2 2.09680 0.00000 0.00000 -0.00001 -0.00001 2.09679 R3 3.44488 0.00000 0.00000 0.00002 0.00002 3.44490 R4 2.09411 0.00000 0.00000 -0.00001 -0.00001 2.09409 R5 2.65459 0.00000 0.00000 -0.00001 -0.00001 2.65458 R6 2.66246 0.00000 0.00000 0.00002 0.00002 2.66248 R7 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R8 2.65767 0.00000 0.00000 0.00002 0.00002 2.65769 R9 2.10123 0.00000 0.00000 0.00001 0.00001 2.10124 R10 2.69691 0.00000 0.00000 -0.00001 -0.00001 2.69690 R11 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 R12 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R13 2.63291 0.00000 0.00000 -0.00002 -0.00002 2.63290 R14 2.63334 0.00000 0.00000 -0.00002 -0.00002 2.63332 R15 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R16 2.64563 0.00000 0.00000 0.00002 0.00002 2.64565 R17 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R18 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R19 3.18846 0.00000 0.00000 0.00002 0.00002 3.18848 R20 2.76654 0.00000 0.00000 -0.00001 -0.00001 2.76654 A1 1.91347 0.00000 0.00000 0.00001 0.00001 1.91348 A2 1.98424 0.00000 0.00000 0.00001 0.00001 1.98425 A3 1.93644 0.00000 0.00000 0.00000 0.00000 1.93645 A4 1.87507 0.00000 0.00000 -0.00003 -0.00003 1.87503 A5 1.85349 0.00000 0.00000 0.00002 0.00002 1.85352 A6 1.89560 0.00000 0.00000 -0.00001 -0.00001 1.89559 A7 2.14547 0.00000 0.00000 0.00001 0.00001 2.14548 A8 2.05708 0.00000 0.00000 -0.00001 -0.00001 2.05707 A9 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A10 2.16007 0.00000 0.00000 -0.00001 -0.00001 2.16006 A11 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A12 2.03650 0.00000 0.00000 0.00001 0.00001 2.03651 A13 1.92876 0.00000 0.00000 -0.00001 -0.00001 1.92875 A14 2.00158 0.00000 0.00000 0.00000 0.00000 2.00157 A15 1.95181 0.00000 0.00000 0.00002 0.00002 1.95183 A16 1.88231 0.00000 0.00000 0.00003 0.00003 1.88234 A17 1.90901 0.00000 0.00000 -0.00004 -0.00004 1.90897 A18 1.78356 0.00000 0.00000 0.00001 0.00001 1.78357 A19 2.08776 0.00000 0.00000 -0.00002 -0.00002 2.08774 A20 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A21 2.08674 0.00000 0.00000 0.00002 0.00002 2.08676 A22 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A23 2.08854 0.00000 0.00000 -0.00002 -0.00002 2.08852 A24 2.08582 0.00000 0.00000 0.00002 0.00002 2.08584 A25 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A26 2.09729 0.00000 0.00000 0.00002 0.00002 2.09731 A27 2.09644 0.00000 0.00000 -0.00002 -0.00002 2.09642 A28 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A29 2.09567 0.00000 0.00000 0.00002 0.00002 2.09569 A30 2.09481 0.00000 0.00000 -0.00003 -0.00003 2.09479 A31 2.05605 0.00000 0.00000 -0.00002 -0.00002 2.05603 A32 1.69659 0.00000 0.00000 0.00000 0.00000 1.69659 A33 1.87765 0.00000 0.00000 0.00002 0.00002 1.87767 A34 1.91639 0.00000 0.00000 -0.00001 -0.00001 1.91639 D1 -1.69419 0.00000 0.00000 -0.00004 -0.00004 -1.69423 D2 1.42683 0.00000 0.00000 -0.00004 -0.00004 1.42680 D3 0.40469 0.00000 0.00000 -0.00007 -0.00007 0.40462 D4 -2.75748 0.00000 0.00000 -0.00007 -0.00007 -2.75754 D5 2.54726 0.00000 0.00000 -0.00007 -0.00007 2.54719 D6 -0.61490 0.00000 0.00000 -0.00007 -0.00007 -0.61497 D7 -0.79652 0.00000 0.00000 0.00006 0.00006 -0.79646 D8 1.18390 0.00000 0.00000 0.00005 0.00005 1.18395 D9 1.32390 0.00000 0.00000 0.00005 0.00005 1.32395 D10 -2.97887 0.00000 0.00000 0.00005 0.00005 -2.97882 D11 -2.96137 0.00000 0.00000 0.00005 0.00005 -2.96132 D12 -0.98096 0.00000 0.00000 0.00005 0.00005 -0.98091 D13 -0.04902 0.00000 0.00000 0.00000 0.00000 -0.04902 D14 3.12239 0.00000 0.00000 0.00001 0.00001 3.12240 D15 3.11340 0.00000 0.00000 0.00000 0.00000 3.11340 D16 0.00163 0.00000 0.00000 0.00001 0.00001 0.00164 D17 0.02269 0.00000 0.00000 0.00000 0.00000 0.02270 D18 -3.12194 0.00000 0.00000 -0.00001 -0.00001 -3.12195 D19 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D20 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D21 -1.89707 0.00000 0.00000 0.00006 0.00006 -1.89702 D22 0.23475 0.00000 0.00000 0.00008 0.00008 0.23484 D23 2.25497 0.00000 0.00000 0.00010 0.00010 2.25507 D24 1.21548 0.00000 0.00000 0.00005 0.00005 1.21553 D25 -2.93588 0.00000 0.00000 0.00007 0.00007 -2.93580 D26 -0.91566 0.00000 0.00000 0.00009 0.00009 -0.91557 D27 -0.00329 0.00000 0.00000 -0.00001 -0.00001 -0.00330 D28 3.13608 0.00000 0.00000 -0.00002 -0.00002 3.13606 D29 -3.11714 0.00000 0.00000 0.00000 0.00000 -3.11714 D30 0.02223 0.00000 0.00000 -0.00001 -0.00001 0.02222 D31 -0.84748 0.00000 0.00000 -0.00009 -0.00009 -0.84757 D32 1.30936 0.00000 0.00000 -0.00008 -0.00008 1.30928 D33 -2.96276 0.00000 0.00000 -0.00012 -0.00012 -2.96287 D34 0.00023 0.00000 0.00000 0.00001 0.00001 0.00024 D35 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13924 D36 3.13878 0.00000 0.00000 -0.00001 -0.00001 3.13877 D37 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00070 D38 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D39 -3.14088 0.00000 0.00000 0.00003 0.00003 -3.14086 D40 -3.13598 0.00000 0.00000 0.00002 0.00002 -3.13596 D41 0.00292 0.00000 0.00000 0.00004 0.00004 0.00297 D42 -0.00185 0.00000 0.00000 -0.00001 -0.00001 -0.00185 D43 3.13763 0.00000 0.00000 -0.00001 -0.00001 3.13762 D44 -3.14075 0.00000 0.00000 -0.00003 -0.00003 -3.14078 D45 -0.00128 0.00000 0.00000 -0.00003 -0.00003 -0.00131 D46 1.06452 0.00000 0.00000 0.00002 0.00002 1.06454 D47 -0.88435 0.00000 0.00000 0.00000 0.00000 -0.88435 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000199 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-7.249015D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4904 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1096 -DE/DX = 0.0 ! ! R3 R(1,17) 1.823 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1082 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4047 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4089 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5053 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1119 -DE/DX = 0.0 ! ! R10 R(4,15) 1.4271 -DE/DX = 0.0 ! ! R11 R(4,18) 1.1111 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3933 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3935 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0898 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0883 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.634 -DE/DX = 0.0 ! ! A2 A(2,1,17) 113.6886 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.95 -DE/DX = 0.0 ! ! A4 A(6,1,17) 107.4334 -DE/DX = 0.0 ! ! A5 A(6,1,19) 106.1974 -DE/DX = 0.0 ! ! A6 A(17,1,19) 108.61 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9264 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.8622 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2011 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.763 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.5336 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.6828 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.5096 -DE/DX = 0.0 ! ! A14 A(3,4,15) 114.682 -DE/DX = 0.0 ! ! A15 A(3,4,18) 111.8308 -DE/DX = 0.0 ! ! A16 A(9,4,15) 107.8484 -DE/DX = 0.0 ! ! A17 A(9,4,18) 109.3783 -DE/DX = 0.0 ! ! A18 A(15,4,18) 102.1903 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6199 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.8182 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5616 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.8269 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6644 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.5086 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.7167 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.1659 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.1172 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.9031 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0728 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.024 -DE/DX = 0.0 ! ! A31 A(4,15,17) 117.803 -DE/DX = 0.0 ! ! A32 A(1,17,15) 97.2076 -DE/DX = 0.0 ! ! A33 A(1,17,16) 107.5815 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.8013 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -97.07 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 81.7514 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 23.1869 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) -157.9917 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 145.9475 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -35.2311 -DE/DX = 0.0 ! ! D7 D(2,1,17,15) -45.6372 -DE/DX = 0.0 ! ! D8 D(2,1,17,16) 67.8323 -DE/DX = 0.0 ! ! D9 D(6,1,17,15) 75.8538 -DE/DX = 0.0 ! ! D10 D(6,1,17,16) -170.6767 -DE/DX = 0.0 ! ! D11 D(19,1,17,15) -169.6742 -DE/DX = 0.0 ! ! D12 D(19,1,17,16) -56.2047 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -2.8088 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 178.8998 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 178.3849 -DE/DX = 0.0 ! ! D16 D(7,2,3,8) 0.0934 -DE/DX = 0.0 ! ! D17 D(1,2,7,5) 1.3002 -DE/DX = 0.0 ! ! D18 D(1,2,7,11) -178.8739 -DE/DX = 0.0 ! ! D19 D(3,2,7,5) -179.8331 -DE/DX = 0.0 ! ! D20 D(3,2,7,11) -0.0072 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -108.6944 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) 13.4503 -DE/DX = 0.0 ! ! D23 D(2,3,4,18) 129.2002 -DE/DX = 0.0 ! ! D24 D(8,3,4,9) 69.6419 -DE/DX = 0.0 ! ! D25 D(8,3,4,15) -168.2134 -DE/DX = 0.0 ! ! D26 D(8,3,4,18) -52.4635 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) -0.1887 -DE/DX = 0.0 ! ! D28 D(2,3,8,12) 179.6841 -DE/DX = 0.0 ! ! D29 D(4,3,8,10) -178.5991 -DE/DX = 0.0 ! ! D30 D(4,3,8,12) 1.2737 -DE/DX = 0.0 ! ! D31 D(3,4,15,17) -48.5569 -DE/DX = 0.0 ! ! D32 D(9,4,15,17) 75.0209 -DE/DX = 0.0 ! ! D33 D(18,4,15,17) -169.7536 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) 0.013 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) -179.8656 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.839 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.0396 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.1948 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.9594 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.6783 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.1676 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) -0.1059 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) 179.7727 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.9518 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) -0.0731 -DE/DX = 0.0 ! ! D46 D(4,15,17,1) 60.9926 -DE/DX = 0.0 ! ! D47 D(4,15,17,16) -50.6696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C8H8O2S1|ZZY15|21-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.818604507,-1.2105129909,0.5521929921|C,0.5 44381238,-0.6860044619,0.2545798214|C,0.8204767046,0.6836171015,0.1089 00019|C,-0.2293051038,1.760327937,0.17545908|H,1.3904635963,-2.6787754 377,0.2500404898|H,-0.9180356364,-1.3931282228,1.6421162384|C,1.597236 7954,-1.6153261618,0.1410323602|C,2.1383474396,1.1015696176,-0.1488540 023|H,-0.4056413889,2.195346286,-0.8325280099|C,3.1731363724,0.1746061 16,-0.2574771302|C,2.8997827394,-1.1908002609,-0.1126925621|H,2.354067 5525,2.1632460753,-0.2673854511|H,4.1891177883,0.5099985267,-0.4564935 481|H,3.7038747243,-1.9196660403,-0.2002839329|O,-1.4885410694,1.33366 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