Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6176. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.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 2.55904 -1.10233 -0.272 C 1.50027 -1.39004 0.52215 C 0.52218 -0.36992 0.89267 C 0.72706 0.97755 0.3768 C 1.86597 1.21478 -0.4996 C 2.74901 0.23208 -0.79961 H -1.22023 -0.00027 2.12054 H 3.29286 -1.8623 -0.54029 H 1.34273 -2.39326 0.91602 C -0.6151 -0.71414 1.57957 C -0.21344 1.95973 0.58088 H 1.98557 2.22343 -0.89588 H 3.60986 0.40948 -1.43992 H -0.18878 2.89827 0.03879 S -2.0675 -0.28763 -0.30967 O -1.81354 -1.34983 -1.22159 O -1.75986 1.13235 -0.38038 H -0.9134 1.95506 1.4108 H -0.8113 -1.73476 1.87538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3544 estimate D2E/DX2 ! ! R2 R(1,6) 1.4474 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.461 estimate D2E/DX2 ! ! R5 R(2,9) 1.0892 estimate D2E/DX2 ! ! R6 R(3,4) 1.4573 estimate D2E/DX2 ! ! R7 R(3,10) 1.3725 estimate D2E/DX2 ! ! R8 R(4,5) 1.4565 estimate D2E/DX2 ! ! R9 R(4,11) 1.3751 estimate D2E/DX2 ! ! R10 R(5,6) 1.3548 estimate D2E/DX2 ! ! R11 R(5,12) 1.0903 estimate D2E/DX2 ! ! R12 R(6,13) 1.0874 estimate D2E/DX2 ! ! R13 R(7,10) 1.0809 estimate D2E/DX2 ! ! R14 R(10,15) 2.4209 estimate D2E/DX2 ! ! R15 R(10,19) 1.0806 estimate D2E/DX2 ! ! R16 R(11,14) 1.0841 estimate D2E/DX2 ! ! R17 R(11,17) 2.0 estimate D2E/DX2 ! ! R18 R(11,18) 1.0857 estimate D2E/DX2 ! ! R19 R(15,16) 1.4228 estimate D2E/DX2 ! ! R20 R(15,17) 1.4546 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8078 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.5004 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.6912 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.581 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3822 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.0364 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.497 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4337 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.7053 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.2633 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.7796 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.5156 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6519 estimate D2E/DX2 ! ! A14 A(4,5,12) 117.0751 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.2688 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1617 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.9646 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.8727 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.2794 estimate D2E/DX2 ! ! A20 A(3,10,15) 93.5763 estimate D2E/DX2 ! ! A21 A(3,10,19) 121.6237 estimate D2E/DX2 ! ! A22 A(7,10,15) 86.4652 estimate D2E/DX2 ! ! A23 A(7,10,19) 112.6509 estimate D2E/DX2 ! ! A24 A(15,10,19) 105.7299 estimate D2E/DX2 ! ! A25 A(4,11,14) 121.91 estimate D2E/DX2 ! ! A26 A(4,11,17) 99.3245 estimate D2E/DX2 ! ! A27 A(4,11,18) 123.4584 estimate D2E/DX2 ! ! A28 A(14,11,17) 97.7818 estimate D2E/DX2 ! ! A29 A(14,11,18) 113.6163 estimate D2E/DX2 ! ! A30 A(17,11,18) 82.3642 estimate D2E/DX2 ! ! A31 A(10,15,16) 105.1633 estimate D2E/DX2 ! ! A32 A(10,15,17) 94.7632 estimate D2E/DX2 ! ! A33 A(16,15,17) 131.2888 estimate D2E/DX2 ! ! A34 A(11,17,15) 122.9557 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.852 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.3726 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.4418 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.3336 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1869 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.4423 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.904 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.2748 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0921 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 173.0988 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.6926 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -7.1165 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 1.6213 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 174.0354 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -171.4775 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.9366 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 161.8254 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -110.0583 estimate D2E/DX2 ! ! D19 D(2,3,10,19) 0.8875 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -25.2755 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 62.8408 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 173.7867 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -2.3389 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 178.3971 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -174.7738 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 5.9621 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -166.8422 estimate D2E/DX2 ! ! D28 D(3,4,11,17) -61.5417 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 25.4263 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 5.401 estimate D2E/DX2 ! ! D31 D(5,4,11,17) 110.7016 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -162.3304 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 1.4405 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -178.9452 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.3261 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.2882 estimate D2E/DX2 ! ! D37 D(3,10,15,16) 71.9946 estimate D2E/DX2 ! ! D38 D(3,10,15,17) -63.1272 estimate D2E/DX2 ! ! D39 D(7,10,15,16) -164.8453 estimate D2E/DX2 ! ! D40 D(7,10,15,17) 60.0329 estimate D2E/DX2 ! ! D41 D(19,10,15,16) -52.2969 estimate D2E/DX2 ! ! D42 D(19,10,15,17) 172.5813 estimate D2E/DX2 ! ! D43 D(4,11,17,15) 40.082 estimate D2E/DX2 ! ! D44 D(14,11,17,15) 164.3512 estimate D2E/DX2 ! ! D45 D(18,11,17,15) -82.7174 estimate D2E/DX2 ! ! D46 D(10,15,17,11) 14.0272 estimate D2E/DX2 ! ! D47 D(16,15,17,11) -100.9651 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 2.559043 -1.102328 -0.272001 2 6 0 1.500272 -1.390040 0.522145 3 6 0 0.522177 -0.369919 0.892667 4 6 0 0.727056 0.977551 0.376795 5 6 0 1.865967 1.214784 -0.499602 6 6 0 2.749014 0.232076 -0.799610 7 1 0 -1.220234 -0.000271 2.120538 8 1 0 3.292861 -1.862299 -0.540294 9 1 0 1.342731 -2.393259 0.916022 10 6 0 -0.615103 -0.714135 1.579569 11 6 0 -0.213441 1.959730 0.580875 12 1 0 1.985574 2.223433 -0.895878 13 1 0 3.609863 0.409476 -1.439922 14 1 0 -0.188782 2.898269 0.038793 15 16 0 -2.067501 -0.287633 -0.309666 16 8 0 -1.813538 -1.349830 -1.221593 17 8 0 -1.759864 1.132350 -0.380383 18 1 0 -0.913401 1.955062 1.410799 19 1 0 -0.811304 -1.734762 1.875381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354416 0.000000 3 C 2.457986 1.461028 0.000000 4 C 2.846579 2.494890 1.457318 0.000000 5 C 2.429231 2.821845 2.501093 1.456527 0.000000 6 C 1.447444 2.436730 2.860944 2.455194 1.354803 7 H 4.606702 3.447821 2.163401 2.790827 4.226834 8 H 1.089966 2.136628 3.457928 3.935626 3.392068 9 H 2.134787 1.089223 2.183520 3.468744 3.910977 10 C 3.695160 2.459635 1.372489 2.471813 3.768208 11 C 4.217851 3.763140 2.462846 1.375085 2.458925 12 H 3.432022 3.911968 3.473600 2.180776 1.090281 13 H 2.180324 3.396813 3.947434 3.454525 2.138667 14 H 4.863323 4.634234 3.451900 2.154568 2.710348 15 S 4.697878 3.825731 2.856363 3.143480 4.214914 16 O 4.481344 3.744807 3.299377 3.798179 4.542827 17 O 4.863999 4.219656 3.014163 2.604237 3.628727 18 H 4.923141 4.219624 2.781166 2.171587 3.452902 19 H 4.046043 2.700642 2.146321 3.459618 4.637688 6 7 8 9 10 6 C 0.000000 7 H 4.933171 0.000000 8 H 2.179317 5.560144 0.000000 9 H 3.437064 3.707565 2.491141 0.000000 10 C 4.227658 1.080941 4.591762 2.663244 0.000000 11 C 3.696846 2.688084 5.306513 4.634923 2.882408 12 H 2.134856 4.931615 4.304491 5.001007 4.639037 13 H 1.087443 6.014533 2.463896 4.306470 5.313207 14 H 4.054892 3.714713 5.926229 5.578112 3.950342 15 S 4.869185 2.589658 5.591623 4.191140 2.420862 16 O 4.847409 3.652829 5.177075 3.952237 3.112373 17 O 4.616950 2.797970 5.875672 4.872030 2.925986 18 H 4.611710 2.102666 6.005968 4.923701 2.691111 19 H 4.868254 1.798829 4.764024 2.448235 1.080592 11 12 13 14 15 11 C 0.000000 12 H 2.661955 0.000000 13 H 4.593970 2.494943 0.000000 14 H 1.084120 2.461064 4.776023 0.000000 15 S 3.046513 4.803802 5.830600 3.714967 0.000000 16 O 4.094190 5.225663 5.705796 4.719613 1.422804 17 O 2.000000 3.935035 5.520791 2.400516 1.454645 18 H 1.085698 3.714409 5.565552 1.815795 3.053134 19 H 3.960108 5.582984 5.927538 5.022506 2.906311 16 17 18 19 16 O 0.000000 17 O 2.621399 0.000000 18 H 4.319959 2.145154 0.000000 19 H 3.277788 3.769425 3.720358 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.559043 -1.102328 -0.272001 2 6 0 1.500272 -1.390040 0.522145 3 6 0 0.522177 -0.369919 0.892667 4 6 0 0.727056 0.977551 0.376795 5 6 0 1.865967 1.214784 -0.499602 6 6 0 2.749014 0.232076 -0.799610 7 1 0 -1.220234 -0.000271 2.120538 8 1 0 3.292861 -1.862299 -0.540294 9 1 0 1.342731 -2.393259 0.916022 10 6 0 -0.615103 -0.714135 1.579569 11 6 0 -0.213441 1.959730 0.580875 12 1 0 1.985574 2.223433 -0.895878 13 1 0 3.609863 0.409476 -1.439922 14 1 0 -0.188782 2.898269 0.038793 15 16 0 -2.067501 -0.287633 -0.309666 16 8 0 -1.813538 -1.349830 -1.221593 17 8 0 -1.759864 1.132350 -0.380383 18 1 0 -0.913401 1.955062 1.410799 19 1 0 -0.811304 -1.734762 1.875381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6492130 0.8054289 0.6940060 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0572582648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481484063681E-02 A.U. after 22 cycles NFock= 21 Conv=0.84D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.17012 -1.09783 -1.08514 -1.01308 -0.98652 Alpha occ. eigenvalues -- -0.90026 -0.84374 -0.77094 -0.75012 -0.71335 Alpha occ. eigenvalues -- -0.63079 -0.60863 -0.58870 -0.56834 -0.54618 Alpha occ. eigenvalues -- -0.53603 -0.52432 -0.51746 -0.50948 -0.49401 Alpha occ. eigenvalues -- -0.47809 -0.45320 -0.44454 -0.43163 -0.42760 Alpha occ. eigenvalues -- -0.39662 -0.37471 -0.34335 -0.30769 Alpha virt. eigenvalues -- -0.02966 -0.01455 0.01900 0.03368 0.04589 Alpha virt. eigenvalues -- 0.09499 0.10312 0.14452 0.14637 0.16304 Alpha virt. eigenvalues -- 0.17273 0.18491 0.18960 0.19606 0.20880 Alpha virt. eigenvalues -- 0.21042 0.21277 0.21639 0.21751 0.22594 Alpha virt. eigenvalues -- 0.22825 0.22967 0.23710 0.28006 0.28985 Alpha virt. eigenvalues -- 0.29522 0.30166 0.33150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058813 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245088 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.804496 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169220 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.071537 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216014 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.830546 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858860 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839710 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.533991 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.075333 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858858 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847198 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854158 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822208 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.604126 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.627991 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853280 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828575 Mulliken charges: 1 1 C -0.058813 2 C -0.245088 3 C 0.195504 4 C -0.169220 5 C -0.071537 6 C -0.216014 7 H 0.169454 8 H 0.141140 9 H 0.160290 10 C -0.533991 11 C -0.075333 12 H 0.141142 13 H 0.152802 14 H 0.145842 15 S 1.177792 16 O -0.604126 17 O -0.627991 18 H 0.146720 19 H 0.171425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082327 2 C -0.084798 3 C 0.195504 4 C -0.169220 5 C 0.069605 6 C -0.063212 10 C -0.193112 11 C 0.217229 15 S 1.177792 16 O -0.604126 17 O -0.627991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0657 Y= 1.4882 Z= 2.2082 Tot= 2.6637 N-N= 3.410572582648D+02 E-N=-6.106986838830D+02 KE=-3.440049668859D+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 -0.000001356 -0.000009663 0.000005204 2 6 0.000001258 0.000002846 -0.000001224 3 6 -0.000009485 -0.000004507 0.000009023 4 6 -0.000000279 0.000006006 0.000001511 5 6 0.000001671 -0.000003976 0.000001704 6 6 0.000001709 0.000008927 -0.000002491 7 1 0.000000324 -0.000006282 -0.000004248 8 1 -0.000000561 0.000001592 -0.000000543 9 1 -0.000003039 -0.000001647 -0.000002498 10 6 -0.003329768 0.000982003 -0.004353016 11 6 0.000557625 0.000275198 0.000343128 12 1 -0.000000630 0.000002759 -0.000001656 13 1 0.000000959 -0.000000816 0.000000793 14 1 -0.000003448 -0.000000772 -0.000001471 15 16 0.003350765 -0.000981881 0.004349182 16 8 -0.000002081 0.000005212 0.000002096 17 8 -0.000562195 -0.000291730 -0.000344138 18 1 -0.000002514 0.000005835 -0.000001738 19 1 0.000001046 0.000010896 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.004353016 RMS 0.001052419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005081655 RMS 0.000531448 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01338 0.01602 0.01684 0.01860 0.02029 Eigenvalues --- 0.02051 0.02084 0.02094 0.02264 0.02387 Eigenvalues --- 0.02726 0.05155 0.05212 0.06209 0.06628 Eigenvalues --- 0.06983 0.08107 0.09007 0.09668 0.10721 Eigenvalues --- 0.10925 0.12204 0.14566 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.20959 0.21686 0.21999 Eigenvalues --- 0.22585 0.23410 0.24443 0.34463 0.34780 Eigenvalues --- 0.34817 0.34903 0.35110 0.35315 0.35501 Eigenvalues --- 0.35530 0.35881 0.35923 0.36891 0.38047 Eigenvalues --- 0.47238 0.49331 0.51589 0.53190 0.89546 Eigenvalues --- 1.09184 RFO step: Lambda=-4.45376592D-04 EMin= 1.33830115D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01085073 RMS(Int)= 0.00002736 Iteration 2 RMS(Cart)= 0.00003664 RMS(Int)= 0.00000842 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55947 0.00000 0.00000 0.00007 0.00007 2.55954 R2 2.73527 0.00001 0.00000 0.00015 0.00014 2.73542 R3 2.05974 0.00000 0.00000 0.00000 0.00000 2.05973 R4 2.76094 0.00000 0.00000 -0.00002 -0.00002 2.76092 R5 2.05833 0.00000 0.00000 0.00000 0.00000 2.05834 R6 2.75393 -0.00011 0.00000 -0.00070 -0.00069 2.75324 R7 2.59363 0.00003 0.00000 0.00034 0.00033 2.59396 R8 2.75244 0.00000 0.00000 -0.00010 -0.00010 2.75234 R9 2.59853 -0.00016 0.00000 -0.00081 -0.00080 2.59774 R10 2.56021 0.00000 0.00000 0.00002 0.00002 2.56023 R11 2.06033 0.00000 0.00000 0.00001 0.00001 2.06034 R12 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 R13 2.04268 -0.00001 0.00000 -0.00002 -0.00002 2.04266 R14 4.57477 -0.00508 0.00000 -0.07971 -0.07971 4.49505 R15 2.04202 -0.00001 0.00000 -0.00003 -0.00003 2.04199 R16 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R17 3.77945 0.00030 0.00000 0.00177 0.00177 3.78122 R18 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 R19 2.68871 -0.00001 0.00000 -0.00001 -0.00001 2.68870 R20 2.74888 -0.00004 0.00000 0.00005 0.00004 2.74892 A1 2.10849 -0.00001 0.00000 0.00010 0.00009 2.10859 A2 2.12058 0.00000 0.00000 -0.00004 -0.00004 2.12054 A3 2.05410 0.00000 0.00000 -0.00006 -0.00006 2.05404 A4 2.12199 -0.00001 0.00000 -0.00014 -0.00014 2.12185 A5 2.11852 0.00001 0.00000 0.00008 0.00008 2.11860 A6 2.04267 0.00000 0.00000 0.00007 0.00007 2.04274 A7 2.05071 0.00001 0.00000 -0.00017 -0.00018 2.05053 A8 2.10196 -0.00007 0.00000 0.00036 0.00035 2.10231 A9 2.12416 0.00005 0.00000 -0.00003 -0.00001 2.12414 A10 2.06408 0.00003 0.00000 0.00052 0.00051 2.06459 A11 2.10800 -0.00020 0.00000 -0.00275 -0.00271 2.10529 A12 2.10339 0.00018 0.00000 0.00172 0.00169 2.10509 A13 2.12323 -0.00002 0.00000 -0.00044 -0.00044 2.12279 A14 2.04335 0.00001 0.00000 0.00021 0.00021 2.04355 A15 2.11654 0.00001 0.00000 0.00021 0.00021 2.11675 A16 2.09722 -0.00001 0.00000 -0.00004 -0.00004 2.09718 A17 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A18 2.12708 0.00000 0.00000 0.00003 0.00003 2.12711 A19 2.15163 0.00006 0.00000 -0.00002 -0.00003 2.15161 A20 1.63321 0.00032 0.00000 0.00553 0.00552 1.63874 A21 2.12273 -0.00009 0.00000 -0.00099 -0.00099 2.12175 A22 1.50910 0.00008 0.00000 0.00073 0.00074 1.50984 A23 1.96613 0.00001 0.00000 -0.00022 -0.00023 1.96590 A24 1.84534 -0.00033 0.00000 -0.00269 -0.00268 1.84265 A25 2.12773 -0.00001 0.00000 0.00106 0.00104 2.12877 A26 1.73354 -0.00038 0.00000 -0.00649 -0.00647 1.72707 A27 2.15475 0.00005 0.00000 -0.00011 -0.00011 2.15465 A28 1.70661 0.00044 0.00000 0.00347 0.00347 1.71009 A29 1.98298 -0.00001 0.00000 0.00001 0.00001 1.98299 A30 1.43753 -0.00014 0.00000 -0.00133 -0.00134 1.43619 A31 1.83545 -0.00023 0.00000 0.00013 0.00014 1.83559 A32 1.65393 0.00066 0.00000 0.00565 0.00563 1.65956 A33 2.29142 -0.00011 0.00000 0.00011 0.00010 2.29152 A34 2.14598 -0.00047 0.00000 -0.00222 -0.00223 2.14375 D1 -0.01487 -0.00001 0.00000 0.00010 0.00010 -0.01477 D2 3.13064 -0.00008 0.00000 -0.00185 -0.00185 3.12879 D3 3.13185 0.00004 0.00000 0.00132 0.00132 3.13317 D4 -0.00582 -0.00004 0.00000 -0.00063 -0.00063 -0.00645 D5 0.00326 0.00006 0.00000 0.00213 0.00213 0.00540 D6 -3.13186 0.00003 0.00000 0.00148 0.00148 -3.13037 D7 3.13992 0.00001 0.00000 0.00096 0.00096 3.14087 D8 0.00480 -0.00002 0.00000 0.00031 0.00031 0.00510 D9 -0.00161 -0.00010 0.00000 -0.00498 -0.00498 -0.00659 D10 3.02114 -0.00015 0.00000 -0.00354 -0.00354 3.01760 D11 3.13623 -0.00003 0.00000 -0.00311 -0.00311 3.13311 D12 -0.12421 -0.00009 0.00000 -0.00167 -0.00167 -0.12588 D13 0.02830 0.00016 0.00000 0.00758 0.00758 0.03588 D14 3.03749 0.00018 0.00000 0.00337 0.00338 3.04087 D15 -2.99285 0.00023 0.00000 0.00609 0.00609 -2.98675 D16 0.01635 0.00024 0.00000 0.00188 0.00189 0.01824 D17 2.82439 0.00007 0.00000 0.00146 0.00147 2.82585 D18 -1.92088 0.00038 0.00000 0.00596 0.00596 -1.91492 D19 0.01549 0.00017 0.00000 0.00618 0.00618 0.02167 D20 -0.44114 0.00001 0.00000 0.00296 0.00296 -0.43818 D21 1.09678 0.00032 0.00000 0.00745 0.00746 1.10424 D22 3.03315 0.00011 0.00000 0.00768 0.00767 3.04082 D23 -0.04082 -0.00012 0.00000 -0.00569 -0.00569 -0.04652 D24 3.11362 -0.00005 0.00000 -0.00390 -0.00390 3.10971 D25 -3.05038 -0.00011 0.00000 -0.00114 -0.00114 -3.05152 D26 0.10406 -0.00004 0.00000 0.00065 0.00065 0.10471 D27 -2.91195 0.00020 0.00000 0.01150 0.01150 -2.90045 D28 -1.07410 0.00047 0.00000 0.01164 0.01164 -1.06246 D29 0.44377 0.00006 0.00000 0.00578 0.00579 0.44956 D30 0.09427 0.00020 0.00000 0.00709 0.00710 0.10136 D31 1.93211 0.00047 0.00000 0.00723 0.00724 1.93935 D32 -2.83320 0.00006 0.00000 0.00138 0.00139 -2.83181 D33 0.02514 0.00001 0.00000 0.00076 0.00076 0.02591 D34 -3.12318 0.00004 0.00000 0.00144 0.00144 -3.12174 D35 -3.12983 -0.00006 0.00000 -0.00110 -0.00110 -3.13094 D36 0.00503 -0.00003 0.00000 -0.00043 -0.00043 0.00460 D37 1.25654 -0.00003 0.00000 -0.00211 -0.00211 1.25443 D38 -1.10178 -0.00012 0.00000 -0.00492 -0.00494 -1.10671 D39 -2.87709 0.00002 0.00000 -0.00229 -0.00228 -2.87938 D40 1.04777 -0.00007 0.00000 -0.00510 -0.00511 1.04267 D41 -0.91275 0.00004 0.00000 -0.00245 -0.00245 -0.91520 D42 3.01211 -0.00006 0.00000 -0.00527 -0.00527 3.00684 D43 0.69956 0.00011 0.00000 -0.00365 -0.00361 0.69595 D44 2.86847 0.00013 0.00000 -0.00332 -0.00331 2.86516 D45 -1.44369 0.00006 0.00000 -0.00374 -0.00373 -1.44742 D46 0.24482 0.00013 0.00000 0.00626 0.00628 0.25110 D47 -1.76217 -0.00015 0.00000 0.00033 0.00034 -1.76184 Item Value Threshold Converged? Maximum Force 0.005082 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.041566 0.001800 NO RMS Displacement 0.010846 0.001200 NO Predicted change in Energy=-2.244516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555538 -1.101965 -0.273882 2 6 0 1.494658 -1.388593 0.517899 3 6 0 0.517179 -0.367214 0.886525 4 6 0 0.728705 0.981123 0.376672 5 6 0 1.867542 1.216840 -0.500145 6 6 0 2.748536 0.232425 -0.800634 7 1 0 -1.230892 0.004130 2.106051 8 1 0 3.288279 -1.863102 -0.541802 9 1 0 1.333934 -2.392130 0.909680 10 6 0 -0.624362 -0.710205 1.567294 11 6 0 -0.210259 1.963498 0.584008 12 1 0 1.989768 2.225814 -0.894805 13 1 0 3.610235 0.408514 -1.440165 14 1 0 -0.190002 2.900934 0.039839 15 16 0 -2.050485 -0.299768 -0.291692 16 8 0 -1.791542 -1.362612 -1.201459 17 8 0 -1.756129 1.122737 -0.368433 18 1 0 -0.908322 1.958258 1.415525 19 1 0 -0.820992 -1.730428 1.864159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354451 0.000000 3 C 2.457908 1.461016 0.000000 4 C 2.846014 2.494431 1.456951 0.000000 5 C 2.429278 2.822010 2.501112 1.456475 0.000000 6 C 1.447520 2.436891 2.860949 2.454856 1.354813 7 H 4.607014 3.448265 2.163536 2.790212 4.226489 8 H 1.089964 2.136633 3.457860 3.935052 3.392090 9 H 2.134867 1.089225 2.183554 3.468319 3.911139 10 C 3.695290 2.460018 1.372663 2.471632 3.767943 11 C 4.216950 3.761333 2.460264 1.374664 2.459704 12 H 3.432164 3.912135 3.473536 2.180869 1.090286 13 H 2.180401 3.396951 3.947435 3.454272 2.138693 14 H 4.864114 4.633213 3.449315 2.154798 2.713161 15 S 4.675391 3.795921 2.825888 3.132298 4.206482 16 O 4.452577 3.708906 3.268132 3.786190 4.531480 17 O 4.852701 4.202378 2.993794 2.598006 3.627285 18 H 4.921116 4.216807 2.778437 2.171144 3.453246 19 H 4.045632 2.700279 2.145884 3.459290 4.637298 6 7 8 9 10 6 C 0.000000 7 H 4.933233 0.000000 8 H 2.179347 5.560628 0.000000 9 H 3.437232 3.708328 2.491211 0.000000 10 C 4.227538 1.080931 4.591973 2.663879 0.000000 11 C 3.697068 2.682802 5.305665 4.632719 2.878718 12 H 2.134993 4.930889 4.304646 5.001168 4.638514 13 H 1.087443 6.014622 2.463930 4.306614 5.313018 14 H 4.057381 3.707311 5.927292 5.576336 3.944884 15 S 4.855189 2.552109 5.568570 4.156389 2.378680 16 O 4.828780 3.622421 5.146865 3.909657 3.074726 17 O 4.612100 2.765904 5.864413 4.851428 2.896138 18 H 4.611125 2.097496 6.003780 4.920311 2.687817 19 H 4.867797 1.798672 4.763650 2.447976 1.080577 11 12 13 14 15 11 C 0.000000 12 H 2.663798 0.000000 13 H 4.594717 2.495177 0.000000 14 H 1.084120 2.465917 4.779579 0.000000 15 S 3.045596 4.802703 5.819313 3.716961 0.000000 16 O 4.092841 5.221986 5.689734 4.720548 1.422801 17 O 2.000934 3.940252 5.518749 2.404459 1.454667 18 H 1.085698 3.715930 5.565431 1.815801 3.052509 19 H 3.956876 5.582482 5.927006 5.017549 2.864635 16 17 18 19 16 O 0.000000 17 O 2.621477 0.000000 18 H 4.319359 2.144617 0.000000 19 H 3.236552 3.741590 3.716893 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.548578 -1.111894 -0.254020 2 6 0 1.480771 -1.389633 0.531592 3 6 0 0.505242 -0.362001 0.887798 4 6 0 0.726445 0.982673 0.372407 5 6 0 1.872591 1.208708 -0.497408 6 6 0 2.751313 0.218826 -0.786369 7 1 0 -1.249864 0.023521 2.092731 8 1 0 3.279817 -1.877674 -0.512654 9 1 0 1.312756 -2.390364 0.927470 10 6 0 -0.642679 -0.696330 1.562117 11 6 0 -0.209586 1.970279 0.567812 12 1 0 2.002153 2.215031 -0.896471 13 1 0 3.618360 0.387715 -1.420591 14 1 0 -0.181235 2.904728 0.018887 15 16 0 -2.053568 -0.289409 -0.309225 16 8 0 -1.792850 -1.358181 -1.211508 17 8 0 -1.752317 1.131353 -0.391313 18 1 0 -0.913618 1.972525 1.394295 19 1 0 -0.845991 -1.714089 1.862912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6555456 0.8130190 0.6973132 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5393716086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003500 0.002631 0.001209 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.520193374132E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9998 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 0.000269110 0.000480476 -0.000442091 2 6 -0.000665619 0.000304340 0.000369005 3 6 0.003507588 0.000830051 -0.000752232 4 6 0.001090333 -0.001872938 -0.000378019 5 6 -0.000355031 0.000202127 0.000493876 6 6 0.000165464 -0.000587965 0.000165470 7 1 0.000441246 0.000278866 0.001353788 8 1 0.000022341 -0.000010771 0.000017112 9 1 0.000020093 -0.000011686 0.000018098 10 6 -0.005603471 0.000358105 -0.004289662 11 6 -0.001920235 0.000682351 -0.000525314 12 1 -0.000037475 -0.000012720 -0.000026509 13 1 -0.000013891 -0.000009333 -0.000033946 14 1 0.000150660 0.000083207 0.000079565 15 16 0.001752661 -0.002094734 0.004336389 16 8 0.000255699 -0.000715665 -0.000839391 17 8 0.000754234 0.002241911 -0.000057697 18 1 0.000067077 0.000165914 0.000211075 19 1 0.000099213 -0.000311535 0.000300484 ------------------------------------------------------------------- Cartesian Forces: Max 0.005603471 RMS 0.001391084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003801754 RMS 0.000595661 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.87D-04 DEPred=-2.24D-04 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 8.66D-02 DXNew= 5.0454D-01 2.5990D-01 Trust test= 1.72D+00 RLast= 8.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00866 0.01422 0.01605 0.01685 0.01864 Eigenvalues --- 0.02030 0.02052 0.02090 0.02125 0.02303 Eigenvalues --- 0.02390 0.02787 0.05569 0.05921 0.06570 Eigenvalues --- 0.07280 0.08116 0.09253 0.10075 0.10749 Eigenvalues --- 0.11006 0.12190 0.14667 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.20939 0.21703 0.21999 Eigenvalues --- 0.22591 0.23428 0.24440 0.34603 0.34780 Eigenvalues --- 0.34817 0.34903 0.35110 0.35320 0.35501 Eigenvalues --- 0.35535 0.35911 0.36153 0.36916 0.38388 Eigenvalues --- 0.47212 0.51589 0.53085 0.57404 0.94545 Eigenvalues --- 1.10864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.15790970D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.64629 -2.64629 Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.02424659 RMS(Int)= 0.00895156 Iteration 2 RMS(Cart)= 0.01183844 RMS(Int)= 0.00014819 Iteration 3 RMS(Cart)= 0.00003800 RMS(Int)= 0.00014538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55954 0.00031 0.00012 0.00159 0.00169 2.56124 R2 2.73542 -0.00050 0.00026 -0.00290 -0.00267 2.73274 R3 2.05973 0.00002 -0.00001 0.00013 0.00012 2.05986 R4 2.76092 -0.00054 -0.00004 -0.00368 -0.00372 2.75720 R5 2.05834 0.00001 0.00001 0.00010 0.00011 2.05844 R6 2.75324 -0.00078 -0.00124 -0.00581 -0.00699 2.74625 R7 2.59396 0.00258 0.00059 0.01306 0.01360 2.60756 R8 2.75234 -0.00037 -0.00017 -0.00268 -0.00283 2.74951 R9 2.59774 0.00170 -0.00143 0.00771 0.00638 2.60411 R10 2.56023 0.00026 0.00003 0.00125 0.00128 2.56150 R11 2.06034 -0.00001 0.00002 -0.00005 -0.00003 2.06031 R12 2.05497 0.00001 0.00000 0.00005 0.00005 2.05502 R13 2.04266 0.00061 -0.00003 0.00422 0.00419 2.04685 R14 4.49505 -0.00380 -0.14329 -0.15031 -0.29364 4.20141 R15 2.04199 0.00036 -0.00005 0.00247 0.00242 2.04441 R16 2.04869 0.00003 0.00000 0.00024 0.00024 2.04893 R17 3.78122 -0.00070 0.00317 -0.02336 -0.02017 3.76105 R18 2.05167 0.00012 0.00000 0.00083 0.00083 2.05250 R19 2.68870 0.00112 -0.00001 0.00254 0.00253 2.69123 R20 2.74892 0.00206 0.00007 0.00550 0.00553 2.75445 A1 2.10859 -0.00011 0.00017 -0.00052 -0.00037 2.10822 A2 2.12054 0.00005 -0.00008 0.00018 0.00011 2.12065 A3 2.05404 0.00006 -0.00010 0.00034 0.00025 2.05429 A4 2.12185 -0.00005 -0.00026 -0.00048 -0.00072 2.12112 A5 2.11860 0.00001 0.00014 0.00005 0.00018 2.11878 A6 2.04274 0.00004 0.00012 0.00043 0.00054 2.04328 A7 2.05053 0.00022 -0.00032 0.00129 0.00094 2.05147 A8 2.10231 0.00006 0.00062 0.00086 0.00137 2.10368 A9 2.12414 -0.00029 -0.00002 -0.00338 -0.00329 2.12086 A10 2.06459 0.00001 0.00091 0.00065 0.00146 2.06605 A11 2.10529 0.00005 -0.00488 -0.00185 -0.00646 2.09883 A12 2.10509 -0.00007 0.00304 0.00114 0.00397 2.10906 A13 2.12279 0.00001 -0.00079 -0.00030 -0.00106 2.12173 A14 2.04355 -0.00002 0.00037 -0.00006 0.00030 2.04385 A15 2.11675 0.00001 0.00038 0.00040 0.00076 2.11751 A16 2.09718 -0.00009 -0.00007 -0.00065 -0.00074 2.09644 A17 2.05888 0.00004 0.00003 0.00029 0.00032 2.05920 A18 2.12711 0.00005 0.00005 0.00034 0.00040 2.12751 A19 2.15161 -0.00008 -0.00005 -0.00617 -0.00715 2.14445 A20 1.63874 0.00046 0.00993 0.02010 0.03009 1.66883 A21 2.12175 -0.00017 -0.00178 -0.00509 -0.00729 2.11446 A22 1.50984 0.00063 0.00132 0.02557 0.02703 1.53687 A23 1.96590 -0.00005 -0.00041 -0.00379 -0.00459 1.96131 A24 1.84265 -0.00014 -0.00483 0.00096 -0.00377 1.83888 A25 2.12877 -0.00013 0.00187 -0.00028 0.00150 2.13027 A26 1.72707 0.00005 -0.01163 -0.00304 -0.01451 1.71256 A27 2.15465 0.00011 -0.00019 0.00018 0.00006 2.15470 A28 1.71009 0.00035 0.00625 0.01002 0.01624 1.72633 A29 1.98299 -0.00001 0.00002 -0.00125 -0.00124 1.98175 A30 1.43619 -0.00016 -0.00241 0.00024 -0.00226 1.43393 A31 1.83559 -0.00007 0.00026 0.00019 0.00057 1.83616 A32 1.65956 0.00045 0.01011 0.01219 0.02210 1.68165 A33 2.29152 -0.00026 0.00019 -0.00462 -0.00455 2.28697 A34 2.14375 -0.00042 -0.00401 -0.00245 -0.00655 2.13720 D1 -0.01477 -0.00002 0.00017 0.00076 0.00093 -0.01385 D2 3.12879 -0.00003 -0.00333 0.00001 -0.00333 3.12546 D3 3.13317 -0.00001 0.00237 -0.00050 0.00186 3.13503 D4 -0.00645 -0.00003 -0.00113 -0.00126 -0.00239 -0.00885 D5 0.00540 -0.00001 0.00384 -0.00117 0.00265 0.00805 D6 -3.13037 0.00003 0.00267 0.00252 0.00519 -3.12518 D7 3.14087 -0.00002 0.00172 0.00004 0.00175 -3.14056 D8 0.00510 0.00002 0.00055 0.00374 0.00429 0.00939 D9 -0.00659 0.00003 -0.00896 -0.00020 -0.00914 -0.01573 D10 3.01760 -0.00017 -0.00637 -0.01193 -0.01830 2.99930 D11 3.13311 0.00004 -0.00560 0.00053 -0.00506 3.12805 D12 -0.12588 -0.00015 -0.00301 -0.01121 -0.01423 -0.14010 D13 0.03588 -0.00001 0.01363 0.00003 0.01366 0.04954 D14 3.04087 -0.00002 0.00607 -0.00036 0.00572 3.04659 D15 -2.98675 0.00016 0.01095 0.01161 0.02258 -2.96417 D16 0.01824 0.00015 0.00340 0.01122 0.01464 0.03288 D17 2.82585 -0.00077 0.00264 -0.03431 -0.03153 2.79433 D18 -1.91492 0.00027 0.01072 0.00917 0.01982 -1.89510 D19 0.02167 0.00036 0.01111 0.02252 0.03352 0.05519 D20 -0.43818 -0.00094 0.00532 -0.04621 -0.04075 -0.47893 D21 1.10424 0.00011 0.01340 -0.00273 0.01059 1.11483 D22 3.04082 0.00020 0.01379 0.01061 0.02430 3.06512 D23 -0.04652 -0.00001 -0.01024 -0.00043 -0.01067 -0.05718 D24 3.10971 -0.00002 -0.00701 -0.00341 -0.01043 3.09929 D25 -3.05152 -0.00001 -0.00206 0.00021 -0.00183 -3.05335 D26 0.10471 -0.00003 0.00117 -0.00277 -0.00159 0.10312 D27 -2.90045 0.00000 0.02067 0.01182 0.03249 -2.86796 D28 -1.06246 0.00042 0.02093 0.02191 0.04285 -1.01961 D29 0.44956 0.00028 0.01041 0.02023 0.03068 0.48024 D30 0.10136 0.00000 0.01276 0.01137 0.02413 0.12549 D31 1.93935 0.00042 0.01302 0.02146 0.03449 1.97384 D32 -2.83181 0.00028 0.00249 0.01979 0.02232 -2.80950 D33 0.02591 0.00002 0.00137 0.00096 0.00234 0.02824 D34 -3.12174 -0.00002 0.00259 -0.00288 -0.00030 -3.12205 D35 -3.13094 0.00003 -0.00199 0.00406 0.00208 -3.12885 D36 0.00460 0.00000 -0.00077 0.00022 -0.00056 0.00404 D37 1.25443 -0.00008 -0.00380 0.00032 -0.00370 1.25073 D38 -1.10671 0.00002 -0.00888 -0.00041 -0.00965 -1.11637 D39 -2.87938 -0.00015 -0.00410 -0.00538 -0.00912 -2.88849 D40 1.04267 -0.00005 -0.00918 -0.00611 -0.01507 1.02760 D41 -0.91520 -0.00004 -0.00440 -0.00220 -0.00656 -0.92176 D42 3.00684 0.00006 -0.00948 -0.00293 -0.01252 2.99433 D43 0.69595 0.00013 -0.00649 -0.00769 -0.01390 0.68205 D44 2.86516 0.00010 -0.00595 -0.00596 -0.01182 2.85334 D45 -1.44742 0.00004 -0.00670 -0.00808 -0.01471 -1.46213 D46 0.25110 0.00004 0.01129 0.00780 0.01923 0.27034 D47 -1.76184 -0.00018 0.00060 -0.00245 -0.00171 -1.76354 Item Value Threshold Converged? Maximum Force 0.003802 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.136946 0.001800 NO RMS Displacement 0.035397 0.001200 NO Predicted change in Energy=-9.238627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.548260 -1.100069 -0.279949 2 6 0 1.477898 -1.383973 0.501518 3 6 0 0.504173 -0.359420 0.863416 4 6 0 0.732789 0.988658 0.371120 5 6 0 1.875343 1.222637 -0.498811 6 6 0 2.752993 0.234150 -0.798760 7 1 0 -1.253977 0.014459 2.075273 8 1 0 3.278708 -1.864475 -0.545078 9 1 0 1.306075 -2.388806 0.885341 10 6 0 -0.662326 -0.700571 1.516802 11 6 0 -0.206679 1.974125 0.583827 12 1 0 2.004154 2.232596 -0.888788 13 1 0 3.618581 0.407430 -1.433838 14 1 0 -0.196852 2.907319 0.031878 15 16 0 -1.999950 -0.335677 -0.221197 16 8 0 -1.731480 -1.399635 -1.128990 17 8 0 -1.745577 1.095954 -0.322678 18 1 0 -0.894024 1.974645 1.424807 19 1 0 -0.856719 -1.721091 1.818742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355347 0.000000 3 C 2.456448 1.459048 0.000000 4 C 2.842993 2.490295 1.453250 0.000000 5 C 2.428103 2.820113 2.497734 1.454976 0.000000 6 C 1.446105 2.436167 2.858732 2.453391 1.355488 7 H 4.609366 3.448980 2.167827 2.792927 4.228268 8 H 1.090029 2.137560 3.456457 3.932111 3.391436 9 H 2.135830 1.089281 2.182186 3.464152 3.909280 10 C 3.700780 2.465441 1.379861 2.472332 3.768446 11 C 4.217401 3.757845 2.455384 1.378038 2.464072 12 H 3.431238 3.910174 3.469684 2.179705 1.090271 13 H 2.179358 3.396653 3.945247 3.453042 2.139561 14 H 4.867446 4.630392 3.443032 2.158836 2.722824 15 S 4.612371 3.703602 2.729025 3.093956 4.186085 16 O 4.373419 3.599849 3.170154 3.745250 4.503622 17 O 4.823006 4.149715 2.930241 2.575882 3.627414 18 H 4.920303 4.214119 2.778124 2.174614 3.454738 19 H 4.047722 2.701696 2.149144 3.459029 4.636889 6 7 8 9 10 6 C 0.000000 7 H 4.936005 0.000000 8 H 2.178292 5.562542 0.000000 9 H 3.436520 3.707491 2.492450 0.000000 10 C 4.230831 1.083148 4.597583 2.668985 0.000000 11 C 3.701178 2.676105 5.306336 4.627580 2.869156 12 H 2.136036 4.931654 4.304487 4.999220 4.636857 13 H 1.087471 6.017484 2.463119 4.306415 5.316023 14 H 4.066617 3.696162 5.931476 5.571007 3.929190 15 S 4.821696 2.439845 5.505121 4.045932 2.223292 16 O 4.784224 3.534823 5.065473 3.776603 2.938026 17 O 4.605051 2.676093 5.835842 4.787008 2.790094 18 H 4.612408 2.096426 6.002582 4.916418 2.686807 19 H 4.868706 1.798820 4.765497 2.448419 1.081858 11 12 13 14 15 11 C 0.000000 12 H 2.668929 0.000000 13 H 4.599796 2.496935 0.000000 14 H 1.084249 2.479375 4.791169 0.000000 15 S 3.032997 4.803598 5.795740 3.719171 0.000000 16 O 4.079340 5.215914 5.655225 4.717261 1.424139 17 O 1.990262 3.958904 5.521136 2.409420 1.457592 18 H 1.086136 3.717351 5.567012 1.815539 3.044666 19 H 3.949960 5.580945 5.927747 5.005045 2.718032 16 17 18 19 16 O 0.000000 17 O 2.622652 0.000000 18 H 4.313813 2.133295 0.000000 19 H 3.091547 3.648492 3.716859 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.521494 -1.137825 -0.200592 2 6 0 1.421730 -1.389953 0.550352 3 6 0 0.455525 -0.342664 0.864128 4 6 0 0.724016 0.992847 0.357907 5 6 0 1.897856 1.192332 -0.478311 6 6 0 2.766716 0.183808 -0.733860 7 1 0 -1.333495 0.081973 2.012416 8 1 0 3.246172 -1.919181 -0.429694 9 1 0 1.219645 -2.385113 0.944498 10 6 0 -0.737242 -0.652470 1.484889 11 6 0 -0.203883 1.997982 0.524324 12 1 0 2.057246 2.193266 -0.880078 13 1 0 3.655168 0.331355 -1.343350 14 1 0 -0.159594 2.921562 -0.041921 15 16 0 -2.011766 -0.293178 -0.301035 16 8 0 -1.733578 -1.376602 -1.182497 17 8 0 -1.728540 1.131905 -0.417204 18 1 0 -0.917672 2.024490 1.342549 19 1 0 -0.959542 -1.664278 1.796727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6852684 0.8364521 0.7055692 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 343.1278186694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.008417 0.008546 0.003712 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.625191729716E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9998 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 0.001835339 0.002332683 -0.001892526 2 6 -0.003586447 0.001439817 0.002394263 3 6 0.013756186 0.003915890 -0.003573399 4 6 0.004737039 -0.008173187 -0.000633632 5 6 -0.002499145 0.001376118 0.002077703 6 6 0.000805530 -0.003080179 0.000356376 7 1 0.002477356 0.000797494 0.005676484 8 1 -0.000023944 -0.000131001 0.000047657 9 1 0.000086098 -0.000110164 -0.000039961 10 6 -0.012130071 -0.000738637 -0.003985247 11 6 -0.012295888 -0.000500462 -0.004603982 12 1 0.000063767 -0.000004711 -0.000052120 13 1 0.000002405 0.000108364 -0.000039512 14 1 0.000538233 0.000088193 0.000022231 15 16 -0.004677961 -0.007517067 0.004006014 16 8 0.001332369 -0.003282214 -0.003984942 17 8 0.007862566 0.013940939 0.001776157 18 1 0.000893903 0.000659673 0.001160658 19 1 0.000822666 -0.001121547 0.001287778 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940939 RMS 0.004445931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010640605 RMS 0.002056304 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.05D-03 DEPred=-9.24D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.6891D-01 Trust test= 1.14D+00 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00510 0.01426 0.01608 0.01685 0.01866 Eigenvalues --- 0.02030 0.02058 0.02090 0.02124 0.02301 Eigenvalues --- 0.02391 0.02739 0.05590 0.05982 0.06667 Eigenvalues --- 0.07491 0.08276 0.09307 0.10341 0.10858 Eigenvalues --- 0.12169 0.14371 0.15320 0.15999 0.15999 Eigenvalues --- 0.16000 0.16034 0.21011 0.21976 0.22002 Eigenvalues --- 0.22579 0.23420 0.24413 0.34780 0.34816 Eigenvalues --- 0.34902 0.35066 0.35111 0.35323 0.35501 Eigenvalues --- 0.35541 0.35911 0.36307 0.36926 0.39057 Eigenvalues --- 0.47117 0.51581 0.53084 0.65147 1.04155 Eigenvalues --- 1.31196 RFO step: Lambda=-1.15354199D-03 EMin= 5.09759700D-03 Quartic linear search produced a step of 0.23129. Iteration 1 RMS(Cart)= 0.02307985 RMS(Int)= 0.00880359 Iteration 2 RMS(Cart)= 0.01158449 RMS(Int)= 0.00030773 Iteration 3 RMS(Cart)= 0.00003792 RMS(Int)= 0.00030632 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56124 0.00183 0.00039 0.00334 0.00373 2.56496 R2 2.73274 -0.00216 -0.00062 -0.00404 -0.00466 2.72809 R3 2.05986 0.00006 0.00003 0.00014 0.00017 2.06003 R4 2.75720 -0.00275 -0.00086 -0.00689 -0.00776 2.74945 R5 2.05844 0.00007 0.00002 0.00020 0.00022 2.05867 R6 2.74625 -0.00408 -0.00162 -0.01276 -0.01435 2.73189 R7 2.60756 0.00930 0.00315 0.01625 0.01935 2.62691 R8 2.74951 -0.00189 -0.00066 -0.00491 -0.00556 2.74395 R9 2.60411 0.00660 0.00147 0.00904 0.01059 2.61470 R10 2.56150 0.00156 0.00029 0.00280 0.00309 2.56460 R11 2.06031 0.00002 -0.00001 0.00010 0.00009 2.06040 R12 2.05502 0.00004 0.00001 0.00011 0.00012 2.05514 R13 2.04685 0.00210 0.00097 0.00490 0.00587 2.05273 R14 4.20141 0.00114 -0.06791 -0.22406 -0.29200 3.90942 R15 2.04441 0.00127 0.00056 0.00291 0.00347 2.04788 R16 2.04893 0.00007 0.00006 0.00015 0.00021 2.04914 R17 3.76105 -0.00691 -0.00466 -0.06232 -0.06698 3.69407 R18 2.05250 0.00033 0.00019 0.00078 0.00097 2.05347 R19 2.69123 0.00524 0.00058 0.00421 0.00480 2.69603 R20 2.75445 0.01064 0.00128 0.01029 0.01153 2.76598 A1 2.10822 -0.00055 -0.00008 -0.00097 -0.00107 2.10716 A2 2.12065 0.00015 0.00003 -0.00025 -0.00023 2.12042 A3 2.05429 0.00040 0.00006 0.00121 0.00127 2.05556 A4 2.12112 -0.00026 -0.00017 -0.00160 -0.00178 2.11934 A5 2.11878 0.00000 0.00004 0.00008 0.00013 2.11891 A6 2.04328 0.00026 0.00012 0.00151 0.00163 2.04491 A7 2.05147 0.00109 0.00022 0.00292 0.00315 2.05462 A8 2.10368 0.00019 0.00032 0.00210 0.00245 2.10613 A9 2.12086 -0.00131 -0.00076 -0.00609 -0.00697 2.11389 A10 2.06605 0.00034 0.00034 0.00218 0.00248 2.06853 A11 2.09883 0.00069 -0.00149 -0.00543 -0.00690 2.09192 A12 2.10906 -0.00104 0.00092 0.00260 0.00351 2.11257 A13 2.12173 -0.00008 -0.00024 -0.00166 -0.00191 2.11982 A14 2.04385 0.00012 0.00007 0.00132 0.00139 2.04524 A15 2.11751 -0.00004 0.00018 0.00030 0.00048 2.11799 A16 2.09644 -0.00052 -0.00017 -0.00114 -0.00131 2.09513 A17 2.05920 0.00037 0.00007 0.00120 0.00128 2.06048 A18 2.12751 0.00015 0.00009 -0.00006 0.00003 2.12754 A19 2.14445 -0.00080 -0.00165 -0.01124 -0.01510 2.12936 A20 1.66883 0.00093 0.00696 0.02722 0.03439 1.70322 A21 2.11446 -0.00063 -0.00169 -0.01030 -0.01299 2.10147 A22 1.53687 0.00263 0.00625 0.03924 0.04587 1.58274 A23 1.96131 -0.00013 -0.00106 -0.00513 -0.00742 1.95388 A24 1.83888 0.00062 -0.00087 0.00353 0.00285 1.84173 A25 2.13027 -0.00063 0.00035 -0.00103 -0.00070 2.12957 A26 1.71256 0.00199 -0.00336 -0.00187 -0.00513 1.70743 A27 2.15470 0.00008 0.00001 -0.00176 -0.00178 2.15292 A28 1.72633 -0.00066 0.00376 0.01107 0.01478 1.74111 A29 1.98175 0.00024 -0.00029 0.00019 -0.00015 1.98160 A30 1.43393 0.00019 -0.00052 0.00464 0.00410 1.43803 A31 1.83616 0.00087 0.00013 -0.00018 0.00006 1.83622 A32 1.68165 -0.00121 0.00511 0.01493 0.02000 1.70166 A33 2.28697 -0.00069 -0.00105 -0.00901 -0.01024 2.27673 A34 2.13720 -0.00007 -0.00151 -0.00130 -0.00286 2.13434 D1 -0.01385 -0.00008 0.00021 -0.00187 -0.00167 -0.01551 D2 3.12546 0.00006 -0.00077 -0.00501 -0.00579 3.11967 D3 3.13503 -0.00012 0.00043 0.00146 0.00187 3.13690 D4 -0.00885 0.00002 -0.00055 -0.00169 -0.00225 -0.01110 D5 0.00805 -0.00015 0.00061 0.00182 0.00242 0.01047 D6 -3.12518 -0.00003 0.00120 0.00156 0.00276 -3.12243 D7 -3.14056 -0.00012 0.00041 -0.00139 -0.00100 -3.14156 D8 0.00939 0.00000 0.00099 -0.00164 -0.00066 0.00873 D9 -0.01573 0.00038 -0.00211 -0.00179 -0.00389 -0.01963 D10 2.99930 -0.00002 -0.00423 -0.01165 -0.01591 2.98339 D11 3.12805 0.00025 -0.00117 0.00123 0.00007 3.12812 D12 -0.14010 -0.00015 -0.00329 -0.00863 -0.01195 -0.15206 D13 0.04954 -0.00045 0.00316 0.00542 0.00859 0.05813 D14 3.04659 -0.00062 0.00132 0.00063 0.00201 3.04860 D15 -2.96417 -0.00016 0.00522 0.01474 0.01994 -2.94423 D16 0.03288 -0.00033 0.00339 0.00996 0.01336 0.04624 D17 2.79433 -0.00379 -0.00729 -0.05486 -0.06169 2.73263 D18 -1.89510 -0.00014 0.00458 0.00846 0.01295 -1.88215 D19 0.05519 0.00104 0.00775 0.02798 0.03541 0.09060 D20 -0.47893 -0.00403 -0.00943 -0.06442 -0.07335 -0.55228 D21 1.11483 -0.00038 0.00245 -0.00110 0.00129 1.11612 D22 3.06512 0.00080 0.00562 0.01842 0.02375 3.08887 D23 -0.05718 0.00027 -0.00247 -0.00554 -0.00801 -0.06519 D24 3.09929 0.00012 -0.00241 -0.00284 -0.00525 3.09403 D25 -3.05335 0.00029 -0.00042 -0.00004 -0.00046 -3.05381 D26 0.10312 0.00013 -0.00037 0.00267 0.00230 0.10542 D27 -2.86796 -0.00060 0.00751 0.01905 0.02653 -2.84143 D28 -1.01961 -0.00023 0.00991 0.03097 0.04084 -0.97877 D29 0.48024 0.00131 0.00710 0.03516 0.04225 0.52249 D30 0.12549 -0.00065 0.00558 0.01409 0.01966 0.14515 D31 1.97384 -0.00028 0.00798 0.02601 0.03397 2.00781 D32 -2.80950 0.00126 0.00516 0.03020 0.03539 -2.77411 D33 0.02824 0.00003 0.00054 0.00188 0.00242 0.03066 D34 -3.12205 -0.00010 -0.00007 0.00215 0.00207 -3.11998 D35 -3.12885 0.00019 0.00048 -0.00093 -0.00045 -3.12930 D36 0.00404 0.00006 -0.00013 -0.00066 -0.00080 0.00325 D37 1.25073 -0.00041 -0.00086 -0.00243 -0.00371 1.24702 D38 -1.11637 0.00059 -0.00223 0.00028 -0.00241 -1.11878 D39 -2.88849 -0.00095 -0.00211 -0.00936 -0.01086 -2.89935 D40 1.02760 0.00006 -0.00348 -0.00665 -0.00957 1.01803 D41 -0.92176 -0.00029 -0.00152 -0.00329 -0.00477 -0.92653 D42 2.99433 0.00072 -0.00289 -0.00058 -0.00347 2.99086 D43 0.68205 0.00014 -0.00321 -0.00415 -0.00737 0.67468 D44 2.85334 -0.00013 -0.00273 -0.00267 -0.00545 2.84789 D45 -1.46213 0.00019 -0.00340 -0.00287 -0.00626 -1.46838 D46 0.27034 -0.00036 0.00445 0.00667 0.01113 0.28146 D47 -1.76354 0.00002 -0.00039 -0.00339 -0.00364 -1.76718 Item Value Threshold Converged? Maximum Force 0.010641 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.137724 0.001800 NO RMS Displacement 0.033056 0.001200 NO Predicted change in Energy=-8.856294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545291 -1.097557 -0.283188 2 6 0 1.462677 -1.380101 0.485209 3 6 0 0.493470 -0.353666 0.837249 4 6 0 0.733887 0.989922 0.360918 5 6 0 1.880672 1.226185 -0.497840 6 6 0 2.759689 0.235540 -0.794053 7 1 0 -1.259540 0.023203 2.061077 8 1 0 3.274383 -1.864874 -0.543978 9 1 0 1.279429 -2.386570 0.859683 10 6 0 -0.701212 -0.691099 1.462751 11 6 0 -0.212630 1.976262 0.574694 12 1 0 2.015649 2.237812 -0.881488 13 1 0 3.631710 0.409259 -1.420257 14 1 0 -0.211175 2.905287 0.015460 15 16 0 -1.956075 -0.360026 -0.148316 16 8 0 -1.684628 -1.424165 -1.058993 17 8 0 -1.727705 1.080137 -0.275495 18 1 0 -0.883367 1.985410 1.429585 19 1 0 -0.889136 -1.712705 1.771616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357320 0.000000 3 C 2.453308 1.454944 0.000000 4 C 2.837890 2.482658 1.445656 0.000000 5 C 2.426432 2.816706 2.490526 1.452033 0.000000 6 C 1.443641 2.434964 2.853780 2.450902 1.357125 7 H 4.607430 3.444283 2.170905 2.792640 4.225654 8 H 1.090120 2.139278 3.453261 3.927189 3.391048 9 H 2.137782 1.089399 2.179663 3.456455 3.905939 10 C 3.708543 2.472393 1.390100 2.469691 3.766433 11 C 4.217873 3.752310 2.448689 1.383641 2.468776 12 H 3.429748 3.906781 3.462203 2.178007 1.090318 13 H 2.178011 3.396663 3.940424 3.450671 2.141111 14 H 4.869297 4.624608 3.434041 2.163587 2.731059 15 S 4.563380 3.623502 2.640388 3.052471 4.166397 16 O 4.312860 3.505999 3.079905 3.700429 4.477791 17 O 4.795926 4.099997 2.868382 2.544130 3.618170 18 H 4.918737 4.209802 2.778097 2.179118 3.454171 19 H 4.049187 2.701202 2.152121 3.453761 4.632422 6 7 8 9 10 6 C 0.000000 7 H 4.934678 0.000000 8 H 2.176967 5.559461 0.000000 9 H 3.435327 3.700908 2.494448 0.000000 10 C 4.234343 1.086255 4.605439 2.676052 0.000000 11 C 3.706515 2.668294 5.307071 4.619714 2.853449 12 H 2.137833 4.928493 4.304690 4.995859 4.631988 13 H 1.087535 6.016067 2.463175 4.306741 5.319468 14 H 4.075400 3.686465 5.934351 5.562227 3.907529 15 S 4.796885 2.348072 5.456996 3.948598 2.068774 16 O 4.751501 3.465603 5.005123 3.659669 2.804226 17 O 4.595536 2.606887 5.810857 4.727531 2.685603 18 H 4.612858 2.095363 6.000543 4.910874 2.682905 19 H 4.867467 1.798433 4.766552 2.447119 1.083693 11 12 13 14 15 11 C 0.000000 12 H 2.674715 0.000000 13 H 4.605896 2.499106 0.000000 14 H 1.084358 2.491743 4.802000 0.000000 15 S 3.003429 4.802176 5.782126 3.705910 0.000000 16 O 4.049520 5.208995 5.635194 4.697836 1.426676 17 O 1.954818 3.964863 5.521222 2.390751 1.463693 18 H 1.086651 3.716054 5.567026 1.815975 3.023499 19 H 3.936846 5.575241 5.926959 4.986939 2.579581 16 17 18 19 16 O 0.000000 17 O 2.624357 0.000000 18 H 4.296538 2.107066 0.000000 19 H 2.954388 3.562840 3.713902 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504799 -1.151675 -0.157362 2 6 0 1.374268 -1.390477 0.554813 3 6 0 0.415089 -0.332414 0.832916 4 6 0 0.717448 0.994542 0.345386 5 6 0 1.915765 1.183593 -0.452548 6 6 0 2.782809 0.164766 -0.680615 7 1 0 -1.391943 0.114416 1.949968 8 1 0 3.226255 -1.942704 -0.362630 9 1 0 1.143653 -2.384047 0.937470 10 6 0 -0.820898 -0.626094 1.397244 11 6 0 -0.212541 2.009131 0.487484 12 1 0 2.098844 2.183377 -0.847147 13 1 0 3.692378 0.303133 -1.260503 14 1 0 -0.155275 2.926228 -0.088265 15 16 0 -1.975689 -0.295622 -0.287117 16 8 0 -1.683178 -1.384736 -1.161001 17 8 0 -1.702003 1.135279 -0.428594 18 1 0 -0.928892 2.052994 1.303405 19 1 0 -1.052971 -1.636007 1.714431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7234314 0.8582453 0.7127261 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 344.8494432758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.004248 0.007481 0.002294 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742289674668E-02 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 0.9998 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 0.003857565 0.004776047 -0.003982194 2 6 -0.006970671 0.002670116 0.004762173 3 6 0.027557128 0.007074581 -0.007242694 4 6 0.011303755 -0.016023084 -0.001850468 5 6 -0.005042605 0.003022920 0.004371745 6 6 0.001709489 -0.006567600 0.000895260 7 1 0.004690737 0.001260387 0.010764900 8 1 -0.000102285 -0.000185593 0.000148785 9 1 0.000223412 -0.000205616 -0.000134258 10 6 -0.020161694 -0.002701132 -0.000925962 11 6 -0.027971109 -0.001681228 -0.009827933 12 1 0.000126904 -0.000099470 -0.000174396 13 1 -0.000065935 0.000204460 -0.000113758 14 1 0.000733471 0.000114449 -0.000226544 15 16 -0.014160129 -0.014570311 0.000901504 16 8 0.002408113 -0.006207138 -0.007715593 17 8 0.017409680 0.029905164 0.004089687 18 1 0.002423314 0.001807723 0.002921896 19 1 0.002030860 -0.002594674 0.003337848 ------------------------------------------------------------------- Cartesian Forces: Max 0.029905164 RMS 0.009071286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022039305 RMS 0.004430835 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= -1.17D-03 DEPred=-8.86D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 8.4853D-01 1.0188D+00 Trust test= 1.32D+00 RLast= 3.40D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.01437 0.01613 0.01686 0.01866 Eigenvalues --- 0.02029 0.02065 0.02089 0.02121 0.02289 Eigenvalues --- 0.02392 0.02681 0.05597 0.06042 0.06727 Eigenvalues --- 0.07435 0.08549 0.09215 0.10156 0.10852 Eigenvalues --- 0.12150 0.15077 0.15973 0.15999 0.15999 Eigenvalues --- 0.16000 0.17691 0.21196 0.21996 0.22557 Eigenvalues --- 0.22614 0.23434 0.24392 0.34747 0.34780 Eigenvalues --- 0.34817 0.34903 0.35110 0.35323 0.35502 Eigenvalues --- 0.35529 0.35913 0.36311 0.36945 0.38971 Eigenvalues --- 0.46995 0.51567 0.53088 0.68367 1.05934 Eigenvalues --- 1.46448 RFO step: Lambda=-3.57338486D-03 EMin= 3.19597443D-03 Quartic linear search produced a step of 0.14489. Iteration 1 RMS(Cart)= 0.03011065 RMS(Int)= 0.01983035 Iteration 2 RMS(Cart)= 0.02590301 RMS(Int)= 0.00107881 Iteration 3 RMS(Cart)= 0.00019833 RMS(Int)= 0.00106699 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00106699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56496 0.00372 0.00054 0.00810 0.00869 2.57365 R2 2.72809 -0.00453 -0.00067 -0.01003 -0.01061 2.71748 R3 2.06003 0.00003 0.00002 0.00017 0.00019 2.06022 R4 2.74945 -0.00514 -0.00112 -0.01605 -0.01722 2.73222 R5 2.05867 0.00011 0.00003 0.00041 0.00044 2.05911 R6 2.73189 -0.00683 -0.00208 -0.02830 -0.03038 2.70152 R7 2.62691 0.01971 0.00280 0.03833 0.04107 2.66798 R8 2.74395 -0.00382 -0.00081 -0.01173 -0.01258 2.73136 R9 2.61470 0.01501 0.00153 0.02414 0.02584 2.64054 R10 2.56460 0.00336 0.00045 0.00710 0.00760 2.57219 R11 2.06040 -0.00002 0.00001 0.00017 0.00018 2.06058 R12 2.05514 0.00005 0.00002 0.00020 0.00022 2.05536 R13 2.05273 0.00435 0.00085 0.01151 0.01236 2.06508 R14 3.90942 0.01041 -0.04231 -0.36388 -0.40619 3.50323 R15 2.04788 0.00305 0.00050 0.00751 0.00801 2.05589 R16 2.04914 0.00022 0.00003 0.00043 0.00046 2.04960 R17 3.69407 -0.01553 -0.00970 -0.15668 -0.16644 3.52763 R18 2.05347 0.00082 0.00014 0.00198 0.00212 2.05560 R19 2.69603 0.01001 0.00069 0.00991 0.01061 2.70663 R20 2.76598 0.02204 0.00167 0.02541 0.02696 2.79294 A1 2.10716 -0.00099 -0.00015 -0.00241 -0.00255 2.10461 A2 2.12042 0.00023 -0.00003 -0.00069 -0.00074 2.11968 A3 2.05556 0.00076 0.00018 0.00304 0.00321 2.05877 A4 2.11934 -0.00049 -0.00026 -0.00378 -0.00417 2.11518 A5 2.11891 -0.00007 0.00002 -0.00010 -0.00002 2.11889 A6 2.04491 0.00057 0.00024 0.00386 0.00415 2.04906 A7 2.05462 0.00195 0.00046 0.00729 0.00787 2.06249 A8 2.10613 0.00060 0.00036 0.00536 0.00614 2.11227 A9 2.11389 -0.00261 -0.00101 -0.01505 -0.01680 2.09709 A10 2.06853 0.00058 0.00036 0.00451 0.00493 2.07346 A11 2.09192 0.00133 -0.00100 -0.00984 -0.01139 2.08054 A12 2.11257 -0.00193 0.00051 0.00452 0.00550 2.11807 A13 2.11982 -0.00018 -0.00028 -0.00356 -0.00396 2.11586 A14 2.04524 0.00031 0.00020 0.00334 0.00360 2.04884 A15 2.11799 -0.00013 0.00007 0.00017 0.00029 2.11828 A16 2.09513 -0.00083 -0.00019 -0.00228 -0.00244 2.09268 A17 2.06048 0.00064 0.00019 0.00281 0.00298 2.06346 A18 2.12754 0.00018 0.00000 -0.00053 -0.00054 2.12700 A19 2.12936 -0.00215 -0.00219 -0.03164 -0.04071 2.08865 A20 1.70322 0.00114 0.00498 0.04924 0.05485 1.75808 A21 2.10147 -0.00135 -0.00188 -0.02481 -0.03008 2.07139 A22 1.58274 0.00481 0.00665 0.08317 0.09129 1.67403 A23 1.95388 -0.00040 -0.00108 -0.01341 -0.01970 1.93418 A24 1.84173 0.00250 0.00041 0.01660 0.01757 1.85930 A25 2.12957 -0.00109 -0.00010 -0.00400 -0.00413 2.12544 A26 1.70743 0.00457 -0.00074 0.00776 0.00710 1.71453 A27 2.15292 -0.00012 -0.00026 -0.00522 -0.00615 2.14677 A28 1.74111 -0.00228 0.00214 0.01694 0.01895 1.76006 A29 1.98160 0.00043 -0.00002 0.00062 0.00019 1.98179 A30 1.43803 0.00117 0.00059 0.01666 0.01740 1.45543 A31 1.83622 0.00240 0.00001 0.00030 0.00036 1.83658 A32 1.70166 -0.00361 0.00290 0.02297 0.02617 1.72783 A33 2.27673 -0.00113 -0.00148 -0.02099 -0.02299 2.25374 A34 2.13434 0.00117 -0.00041 0.00254 0.00199 2.13633 D1 -0.01551 -0.00012 -0.00024 -0.00467 -0.00493 -0.02044 D2 3.11967 0.00020 -0.00084 -0.00923 -0.01011 3.10956 D3 3.13690 -0.00026 0.00027 0.00137 0.00163 3.13854 D4 -0.01110 0.00006 -0.00033 -0.00320 -0.00355 -0.01465 D5 0.01047 -0.00037 0.00035 0.00132 0.00169 0.01216 D6 -3.12243 -0.00005 0.00040 0.00183 0.00223 -3.12019 D7 -3.14156 -0.00024 -0.00014 -0.00451 -0.00467 3.13696 D8 0.00873 0.00008 -0.00010 -0.00400 -0.00413 0.00461 D9 -0.01963 0.00081 -0.00056 0.00302 0.00245 -0.01717 D10 2.98339 0.00013 -0.00231 -0.01752 -0.01999 2.96339 D11 3.12812 0.00051 0.00001 0.00740 0.00746 3.13557 D12 -0.15206 -0.00017 -0.00173 -0.01313 -0.01499 -0.16705 D13 0.05813 -0.00101 0.00124 0.00188 0.00318 0.06131 D14 3.04860 -0.00135 0.00029 -0.00373 -0.00316 3.04544 D15 -2.94423 -0.00060 0.00289 0.02080 0.02352 -2.92071 D16 0.04624 -0.00094 0.00194 0.01519 0.01718 0.06342 D17 2.73263 -0.00725 -0.00894 -0.11876 -0.12546 2.60717 D18 -1.88215 -0.00118 0.00188 0.00604 0.00765 -1.87450 D19 0.09060 0.00213 0.00513 0.05077 0.05435 0.14495 D20 -0.55228 -0.00758 -0.01063 -0.13814 -0.14633 -0.69862 D21 1.11612 -0.00151 0.00019 -0.01335 -0.01322 1.10290 D22 3.08887 0.00180 0.00344 0.03138 0.03348 3.12235 D23 -0.06519 0.00064 -0.00116 -0.00486 -0.00606 -0.07125 D24 3.09403 0.00023 -0.00076 -0.00140 -0.00216 3.09187 D25 -3.05381 0.00068 -0.00007 0.00212 0.00194 -3.05187 D26 0.10542 0.00027 0.00033 0.00558 0.00584 0.11125 D27 -2.84143 -0.00125 0.00384 0.02377 0.02746 -2.81397 D28 -0.97877 -0.00123 0.00592 0.04858 0.05424 -0.92453 D29 0.52249 0.00313 0.00612 0.07315 0.07907 0.60156 D30 0.14515 -0.00136 0.00285 0.01797 0.02085 0.16600 D31 2.00781 -0.00135 0.00492 0.04278 0.04764 2.05545 D32 -2.77411 0.00302 0.00513 0.06735 0.07246 -2.70165 D33 0.03066 0.00005 0.00035 0.00325 0.00359 0.03424 D34 -3.11998 -0.00028 0.00030 0.00274 0.00304 -3.11693 D35 -3.12930 0.00049 -0.00007 -0.00032 -0.00043 -3.12974 D36 0.00325 0.00016 -0.00012 -0.00083 -0.00097 0.00227 D37 1.24702 -0.00066 -0.00054 -0.00379 -0.00541 1.24160 D38 -1.11878 0.00139 -0.00035 0.00792 0.00675 -1.11203 D39 -2.89935 -0.00193 -0.00157 -0.01724 -0.01736 -2.91671 D40 1.01803 0.00012 -0.00139 -0.00553 -0.00520 1.01284 D41 -0.92653 -0.00055 -0.00069 -0.00356 -0.00405 -0.93058 D42 2.99086 0.00151 -0.00050 0.00815 0.00811 2.99896 D43 0.67468 -0.00008 -0.00107 -0.00137 -0.00312 0.67155 D44 2.84789 -0.00049 -0.00079 0.00160 0.00039 2.84828 D45 -1.46838 0.00027 -0.00091 0.00317 0.00198 -1.46640 D46 0.28146 -0.00069 0.00161 0.00286 0.00421 0.28567 D47 -1.76718 0.00023 -0.00053 -0.00880 -0.00909 -1.77628 Item Value Threshold Converged? Maximum Force 0.022039 0.000450 NO RMS Force 0.004431 0.000300 NO Maximum Displacement 0.196922 0.001800 NO RMS Displacement 0.045442 0.001200 NO Predicted change in Energy=-2.673531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547688 -1.093554 -0.283677 2 6 0 1.444257 -1.376121 0.462924 3 6 0 0.483097 -0.348997 0.797011 4 6 0 0.731767 0.982478 0.339804 5 6 0 1.885076 1.227649 -0.496185 6 6 0 2.772829 0.236321 -0.782339 7 1 0 -1.239575 0.029431 2.063559 8 1 0 3.276567 -1.864145 -0.535684 9 1 0 1.245279 -2.385244 0.822614 10 6 0 -0.758815 -0.677380 1.382759 11 6 0 -0.237025 1.967394 0.549260 12 1 0 2.026499 2.241825 -0.870947 13 1 0 3.656042 0.414638 -1.391537 14 1 0 -0.244814 2.891001 -0.019289 15 16 0 -1.903598 -0.377048 -0.044109 16 8 0 -1.639383 -1.438831 -0.968369 17 8 0 -1.692163 1.076487 -0.208096 18 1 0 -0.873275 1.994548 1.431134 19 1 0 -0.929065 -1.702199 1.705801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361917 0.000000 3 C 2.446383 1.445831 0.000000 4 C 2.827757 2.466940 1.429581 0.000000 5 C 2.423261 2.809596 2.474614 1.445375 0.000000 6 C 1.438026 2.432232 2.842502 2.445790 1.361146 7 H 4.594995 3.426450 2.171393 2.786722 4.213248 8 H 1.090222 2.143069 3.446045 3.917366 3.390723 9 H 2.142105 1.089632 2.174368 3.440691 3.898918 10 C 3.726013 2.487541 1.411835 2.462665 3.761612 11 C 4.221116 3.743429 2.438365 1.397315 2.478607 12 H 3.426555 3.899712 3.446235 2.174443 1.090413 13 H 2.174958 3.396739 3.929435 3.445485 2.144519 14 H 4.872848 4.614523 3.419619 2.173734 2.744194 15 S 4.514945 3.530349 2.530728 2.990126 4.139260 16 O 4.256710 3.400201 2.968033 3.632686 4.444647 17 O 4.763521 4.037658 2.788189 2.486860 3.592003 18 H 4.917311 4.203545 2.781018 2.188937 3.451260 19 H 4.051702 2.698838 2.156677 3.439739 4.620838 6 7 8 9 10 6 C 0.000000 7 H 4.923548 0.000000 8 H 2.174064 5.544117 0.000000 9 H 3.432475 3.680367 2.498529 0.000000 10 C 4.242052 1.092795 4.623109 2.692016 0.000000 11 C 3.718735 2.655919 5.310662 4.606236 2.821669 12 H 2.141706 4.916630 4.305121 4.988810 4.621571 13 H 1.087651 6.004426 2.463603 4.307387 5.327305 14 H 4.090933 3.676464 5.939546 5.546886 3.868240 15 S 4.773906 2.246868 5.411767 3.833992 1.853829 16 O 4.723172 3.392378 4.953249 3.524854 2.623549 17 O 4.579496 2.541963 5.782985 4.655589 2.545193 18 H 4.613556 2.096621 5.998256 4.903177 2.674816 19 H 4.863407 1.795258 4.768420 2.444247 1.087932 11 12 13 14 15 11 C 0.000000 12 H 2.686232 0.000000 13 H 4.618843 2.503006 0.000000 14 H 1.084601 2.511097 4.819970 0.000000 15 S 2.936999 4.794562 5.775113 3.665014 0.000000 16 O 3.983990 5.195711 5.626361 4.646830 1.432288 17 O 1.866744 3.952952 5.517415 2.328719 1.477958 18 H 1.087774 3.710716 5.565815 1.817229 2.976974 19 H 3.909274 5.561503 5.924332 4.953951 2.401651 16 17 18 19 16 O 0.000000 17 O 2.628236 0.000000 18 H 4.258243 2.049510 0.000000 19 H 2.779406 3.459251 3.707357 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.497907 -1.154045 -0.110658 2 6 0 1.327286 -1.390616 0.543941 3 6 0 0.374315 -0.329470 0.781095 4 6 0 0.702377 0.986055 0.327807 5 6 0 1.929006 1.182251 -0.411108 6 6 0 2.805967 0.159900 -0.607215 7 1 0 -1.435897 0.121965 1.892080 8 1 0 3.220725 -1.950419 -0.289280 9 1 0 1.067073 -2.387113 0.899724 10 6 0 -0.922156 -0.610331 1.264375 11 6 0 -0.249053 2.003167 0.440740 12 1 0 2.133323 2.185286 -0.786842 13 1 0 3.742426 0.301234 -1.142053 14 1 0 -0.179919 2.916959 -0.139402 15 16 0 -1.932958 -0.299416 -0.258219 16 8 0 -1.625622 -1.383995 -1.141781 17 8 0 -1.662770 1.144121 -0.424232 18 1 0 -0.955980 2.064271 1.265224 19 1 0 -1.151173 -1.623996 1.586295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7880835 0.8855057 0.7211421 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4109042805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000973 0.008633 0.000811 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886470091280E-02 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 0.9997 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 0.006924815 0.008006090 -0.006720515 2 6 -0.011138797 0.003724781 0.008068653 3 6 0.044615464 0.007324263 -0.010328557 4 6 0.022265697 -0.022902602 -0.004996270 5 6 -0.008694022 0.005966873 0.008113030 6 6 0.002979250 -0.011779417 0.001719611 7 1 0.007282132 0.001491389 0.017451007 8 1 -0.000332629 -0.000213683 0.000346376 9 1 0.000512717 -0.000340064 -0.000315343 10 6 -0.016440584 -0.007723279 0.019203559 11 6 -0.053285692 -0.005238189 -0.017869308 12 1 0.000231883 -0.000333665 -0.000395701 13 1 -0.000184196 0.000391449 -0.000285075 14 1 0.000986771 0.000022709 -0.000626647 15 16 -0.041119961 -0.022802548 -0.019629457 16 8 0.003142395 -0.010067551 -0.013763847 17 8 0.031679913 0.055909489 0.005923997 18 1 0.006094706 0.004650060 0.006421088 19 1 0.004480138 -0.006086106 0.007683400 ------------------------------------------------------------------- Cartesian Forces: Max 0.055909489 RMS 0.016441732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045182074 RMS 0.008964116 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= -1.44D-03 DEPred=-2.67D-03 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 1.4270D+00 1.5783D+00 Trust test= 5.39D-01 RLast= 5.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01423 0.01484 0.01629 0.01689 0.01867 Eigenvalues --- 0.02028 0.02083 0.02092 0.02117 0.02280 Eigenvalues --- 0.02397 0.02592 0.05649 0.06002 0.06864 Eigenvalues --- 0.07561 0.08932 0.09240 0.09872 0.10769 Eigenvalues --- 0.12131 0.15390 0.15988 0.15997 0.15998 Eigenvalues --- 0.15999 0.18957 0.21458 0.21993 0.22557 Eigenvalues --- 0.23290 0.24036 0.24543 0.33781 0.34780 Eigenvalues --- 0.34817 0.34903 0.35110 0.35323 0.35501 Eigenvalues --- 0.35512 0.35910 0.36374 0.37064 0.38558 Eigenvalues --- 0.46759 0.51537 0.53085 0.61845 0.99473 Eigenvalues --- 1.11146 RFO step: Lambda=-1.32192056D-02 EMin= 1.42345986D-02 Quartic linear search produced a step of -0.26877. Iteration 1 RMS(Cart)= 0.03031725 RMS(Int)= 0.00151789 Iteration 2 RMS(Cart)= 0.00131600 RMS(Int)= 0.00053511 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00053509 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57365 0.00632 -0.00233 0.01275 0.01041 2.58406 R2 2.71748 -0.00750 0.00285 -0.01459 -0.01171 2.70577 R3 2.06022 -0.00015 -0.00005 0.00020 0.00015 2.06037 R4 2.73222 -0.00773 0.00463 -0.02477 -0.02017 2.71205 R5 2.05911 0.00012 -0.00012 0.00065 0.00053 2.05963 R6 2.70152 -0.00595 0.00816 -0.03923 -0.03086 2.67065 R7 2.66798 0.03312 -0.01104 0.05192 0.04081 2.70879 R8 2.73136 -0.00681 0.00338 -0.01821 -0.01483 2.71653 R9 2.64054 0.02809 -0.00695 0.03809 0.03144 2.67198 R10 2.57219 0.00640 -0.00204 0.01177 0.00976 2.58196 R11 2.06058 -0.00014 -0.00005 0.00032 0.00027 2.06085 R12 2.05536 0.00007 -0.00006 0.00040 0.00034 2.05570 R13 2.06508 0.00863 -0.00332 0.01746 0.01414 2.07922 R14 3.50323 0.04518 0.10917 -0.16998 -0.06089 3.44234 R15 2.05589 0.00731 -0.00215 0.01226 0.01011 2.06600 R16 2.04960 0.00034 -0.00012 0.00030 0.00018 2.04978 R17 3.52763 -0.02743 0.04473 -0.22432 -0.17965 3.34798 R18 2.05560 0.00176 -0.00057 0.00276 0.00219 2.05779 R19 2.70663 0.01692 -0.00285 0.01584 0.01299 2.71962 R20 2.79294 0.04057 -0.00725 0.04085 0.03334 2.82628 A1 2.10461 -0.00126 0.00068 -0.00395 -0.00328 2.10133 A2 2.11968 0.00012 0.00020 -0.00134 -0.00114 2.11855 A3 2.05877 0.00115 -0.00086 0.00520 0.00435 2.06312 A4 2.11518 -0.00090 0.00112 -0.00645 -0.00540 2.10978 A5 2.11889 -0.00024 0.00001 -0.00003 0.00001 2.11890 A6 2.04906 0.00114 -0.00112 0.00649 0.00541 2.05447 A7 2.06249 0.00280 -0.00211 0.01326 0.01120 2.07369 A8 2.11227 0.00171 -0.00165 0.00981 0.00827 2.12054 A9 2.09709 -0.00457 0.00452 -0.02610 -0.02181 2.07527 A10 2.07346 0.00042 -0.00133 0.00503 0.00360 2.07706 A11 2.08054 0.00297 0.00306 -0.00619 -0.00307 2.07746 A12 2.11807 -0.00341 -0.00148 0.00133 -0.00008 2.11799 A13 2.11586 -0.00033 0.00106 -0.00464 -0.00361 2.11226 A14 2.04884 0.00065 -0.00097 0.00519 0.00424 2.05308 A15 2.11828 -0.00030 -0.00008 -0.00057 -0.00064 2.11764 A16 2.09268 -0.00063 0.00066 -0.00265 -0.00198 2.09070 A17 2.06346 0.00077 -0.00080 0.00436 0.00355 2.06702 A18 2.12700 -0.00015 0.00015 -0.00171 -0.00157 2.12543 A19 2.08865 -0.00492 0.01094 -0.05812 -0.04935 2.03930 A20 1.75808 0.00054 -0.01474 0.04259 0.02816 1.78624 A21 2.07139 -0.00293 0.00808 -0.03592 -0.02918 2.04221 A22 1.67403 0.00689 -0.02454 0.10820 0.08442 1.75846 A23 1.93418 -0.00147 0.00530 -0.02506 -0.02325 1.91093 A24 1.85930 0.00754 -0.00472 0.03844 0.03372 1.89302 A25 2.12544 -0.00145 0.00111 -0.01153 -0.01096 2.11448 A26 1.71453 0.00990 -0.00191 0.03809 0.03664 1.75117 A27 2.14677 -0.00145 0.00165 -0.00996 -0.00940 2.13737 A28 1.76006 -0.00639 -0.00509 0.00654 0.00139 1.76145 A29 1.98179 0.00075 -0.00005 0.00180 0.00117 1.98296 A30 1.45543 0.00421 -0.00468 0.03042 0.02586 1.48129 A31 1.83658 0.00643 -0.00010 0.00377 0.00364 1.84022 A32 1.72783 -0.00946 -0.00703 0.00632 -0.00110 1.72673 A33 2.25374 -0.00180 0.00618 -0.03228 -0.02625 2.22749 A34 2.13633 0.00462 -0.00053 0.01044 0.00947 2.14580 D1 -0.02044 -0.00010 0.00132 -0.00793 -0.00655 -0.02699 D2 3.10956 0.00065 0.00272 -0.00704 -0.00436 3.10520 D3 3.13854 -0.00049 -0.00044 -0.00213 -0.00250 3.13604 D4 -0.01465 0.00025 0.00096 -0.00124 -0.00030 -0.01496 D5 0.01216 -0.00076 -0.00045 -0.00207 -0.00244 0.00972 D6 -3.12019 -0.00012 -0.00060 -0.00204 -0.00262 -3.12282 D7 3.13696 -0.00039 0.00125 -0.00773 -0.00642 3.13055 D8 0.00461 0.00025 0.00111 -0.00770 -0.00660 -0.00199 D9 -0.01717 0.00163 -0.00066 0.01742 0.01672 -0.00045 D10 2.96339 0.00084 0.00537 -0.00641 -0.00120 2.96219 D11 3.13557 0.00093 -0.00200 0.01660 0.01463 -3.13298 D12 -0.16705 0.00014 0.00403 -0.00723 -0.00329 -0.17034 D13 0.06131 -0.00224 -0.00085 -0.01674 -0.01761 0.04370 D14 3.04544 -0.00267 0.00085 -0.01541 -0.01444 3.03101 D15 -2.92071 -0.00205 -0.00632 0.00348 -0.00294 -2.92365 D16 0.06342 -0.00248 -0.00462 0.00481 0.00023 0.06366 D17 2.60717 -0.01175 0.03372 -0.15510 -0.12004 2.48713 D18 -1.87450 -0.00478 -0.00206 -0.01787 -0.01997 -1.89447 D19 0.14495 0.00351 -0.01461 0.04231 0.02681 0.17176 D20 -0.69862 -0.01186 0.03933 -0.17572 -0.13495 -0.83357 D21 1.10290 -0.00490 0.00355 -0.03849 -0.03488 1.06802 D22 3.12235 0.00340 -0.00900 0.02169 0.01190 3.13425 D23 -0.07125 0.00156 0.00163 0.00797 0.00954 -0.06171 D24 3.09187 0.00056 0.00058 0.00915 0.00975 3.10162 D25 -3.05187 0.00138 -0.00052 0.00731 0.00656 -3.04531 D26 0.11125 0.00039 -0.00157 0.00849 0.00677 0.11802 D27 -2.81397 -0.00303 -0.00738 -0.01143 -0.01882 -2.83279 D28 -0.92453 -0.00447 -0.01458 0.01915 0.00446 -0.92007 D29 0.60156 0.00677 -0.02125 0.07896 0.05748 0.65904 D30 0.16600 -0.00309 -0.00560 -0.00975 -0.01524 0.15077 D31 2.05545 -0.00453 -0.01280 0.02084 0.00804 2.06349 D32 -2.70165 0.00671 -0.01947 0.08064 0.06107 -2.64058 D33 0.03424 -0.00001 -0.00096 0.00167 0.00069 0.03493 D34 -3.11693 -0.00067 -0.00082 0.00167 0.00090 -3.11603 D35 -3.12974 0.00103 0.00012 0.00051 0.00052 -3.12921 D36 0.00227 0.00037 0.00026 0.00051 0.00074 0.00301 D37 1.24160 -0.00071 0.00146 -0.00798 -0.00657 1.23503 D38 -1.11203 0.00329 -0.00181 0.02379 0.02230 -1.08974 D39 -2.91671 -0.00375 0.00467 -0.02751 -0.02307 -2.93978 D40 1.01284 0.00026 0.00140 0.00426 0.00580 1.01864 D41 -0.93058 -0.00094 0.00109 -0.00493 -0.00342 -0.93400 D42 2.99896 0.00307 -0.00218 0.02684 0.02545 3.02442 D43 0.67155 -0.00178 0.00084 0.00850 0.00935 0.68090 D44 2.84828 -0.00199 -0.00010 0.01094 0.01080 2.85908 D45 -1.46640 -0.00027 -0.00053 0.01732 0.01623 -1.45018 D46 0.28567 -0.00148 -0.00113 -0.01957 -0.02061 0.26506 D47 -1.77628 -0.00002 0.00244 -0.01148 -0.00901 -1.78529 Item Value Threshold Converged? Maximum Force 0.045182 0.000450 NO RMS Force 0.008964 0.000300 NO Maximum Displacement 0.134528 0.001800 NO RMS Displacement 0.030536 0.001200 NO Predicted change in Energy=-7.154871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564547 -1.091060 -0.275964 2 6 0 1.448458 -1.378909 0.459798 3 6 0 0.493676 -0.356537 0.780458 4 6 0 0.725768 0.960068 0.322249 5 6 0 1.879852 1.220717 -0.494228 6 6 0 2.784783 0.234795 -0.769670 7 1 0 -1.168386 0.020134 2.116627 8 1 0 3.297753 -1.860244 -0.519932 9 1 0 1.247559 -2.389478 0.815181 10 6 0 -0.779150 -0.674967 1.357722 11 6 0 -0.273911 1.940765 0.517534 12 1 0 2.016705 2.236373 -0.867091 13 1 0 3.674350 0.424109 -1.366500 14 1 0 -0.271565 2.865154 -0.049972 15 16 0 -1.924437 -0.349131 -0.020831 16 8 0 -1.683874 -1.399232 -0.975085 17 8 0 -1.671937 1.115098 -0.191434 18 1 0 -0.881098 1.984734 1.420402 19 1 0 -0.927704 -1.704134 1.695372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367428 0.000000 3 C 2.438044 1.435156 0.000000 4 C 2.818882 2.451941 1.413249 0.000000 5 C 2.420900 2.802556 2.456428 1.437526 0.000000 6 C 1.431831 2.429279 2.828735 2.440871 1.366313 7 H 4.570999 3.398569 2.165567 2.773282 4.189238 8 H 1.090300 2.147428 3.437295 3.908777 3.391669 9 H 2.147310 1.089911 2.168500 3.425596 3.892024 10 C 3.744646 2.502806 1.433429 2.451596 3.754148 11 C 4.228291 3.740337 2.436374 1.413952 2.486127 12 H 3.423649 3.892788 3.428880 2.170254 1.090557 13 H 2.171790 3.397180 3.916060 3.439951 2.148410 14 H 4.873011 4.607647 3.413869 2.182332 2.744109 15 S 4.557031 3.559195 2.547428 2.975785 4.142601 16 O 4.316576 3.445404 2.985108 3.613274 4.449214 17 O 4.777246 4.047350 2.792878 2.457010 3.566237 18 H 4.920431 4.202819 2.789460 2.199523 3.445632 19 H 4.056827 2.697880 2.161806 3.423071 4.607762 6 7 8 9 10 6 C 0.000000 7 H 4.899422 0.000000 8 H 2.171334 5.516671 0.000000 9 H 3.429521 3.651956 2.503180 0.000000 10 C 4.249127 1.100276 4.642371 2.709511 0.000000 11 C 3.731332 2.654431 5.317968 4.599398 2.793427 12 H 2.146102 4.894803 4.306260 4.981979 4.608958 13 H 1.087831 5.978918 2.465110 4.308749 5.335074 14 H 4.096098 3.686811 5.940562 5.537814 3.843396 15 S 4.804007 2.297106 5.459289 3.863094 1.821609 16 O 4.762472 3.440786 5.023575 3.574764 2.604817 17 O 4.579481 2.603778 5.801585 4.671058 2.530076 18 H 4.614910 2.104024 6.000963 4.902163 2.662392 19 H 4.859880 1.791224 4.773514 2.444627 1.093280 11 12 13 14 15 11 C 0.000000 12 H 2.692860 0.000000 13 H 4.630183 2.506292 0.000000 14 H 1.084695 2.509826 4.823090 0.000000 15 S 2.873620 4.788902 5.809918 3.614479 0.000000 16 O 3.920649 5.188793 5.673478 4.586441 1.439161 17 O 1.771677 3.914058 5.517339 2.245829 1.495603 18 H 1.088935 3.700434 5.563676 1.818975 2.934729 19 H 3.885876 5.546473 5.923123 4.935092 2.403095 16 17 18 19 16 O 0.000000 17 O 2.633649 0.000000 18 H 4.223036 1.994921 0.000000 19 H 2.792149 3.473038 3.699396 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536179 -1.123774 -0.119766 2 6 0 1.357493 -1.390780 0.519973 3 6 0 0.397830 -0.351080 0.760272 4 6 0 0.691096 0.960696 0.323797 5 6 0 1.913893 1.199746 -0.393213 6 6 0 2.820765 0.197430 -0.592599 7 1 0 -1.363037 0.056727 1.953051 8 1 0 3.273230 -1.906265 -0.302022 9 1 0 1.109416 -2.397229 0.856759 10 6 0 -0.924322 -0.645992 1.228949 11 6 0 -0.303573 1.959418 0.435385 12 1 0 2.099711 2.212418 -0.752769 13 1 0 3.760370 0.370129 -1.112882 14 1 0 -0.237144 2.883073 -0.129426 15 16 0 -1.944322 -0.300903 -0.240327 16 8 0 -1.643805 -1.356075 -1.171717 17 8 0 -1.652101 1.158379 -0.388416 18 1 0 -0.983207 2.015172 1.284365 19 1 0 -1.119100 -1.671995 1.552430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8191648 0.8790708 0.7180383 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7138909873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.008786 -0.001132 -0.004036 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223595347695E-01 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 0.9994 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 0.006713915 0.007792377 -0.006586028 2 6 -0.009071475 0.001735493 0.008292374 3 6 0.031692103 -0.000260210 -0.008265631 4 6 0.025610293 -0.014879270 -0.007330776 5 6 -0.008036366 0.007067595 0.008317966 6 6 0.003237815 -0.011864650 0.001946540 7 1 0.005517614 -0.001199410 0.011342663 8 1 -0.000531428 -0.000220452 0.000474655 9 1 0.000783306 -0.000331433 -0.000536223 10 6 -0.006441975 -0.008004504 0.024272414 11 6 -0.062940373 -0.010050507 -0.022155758 12 1 0.000443195 -0.000547860 -0.000642815 13 1 -0.000365816 0.000545192 -0.000363703 14 1 0.001362024 0.000676924 -0.000996392 15 16 -0.043435573 -0.028827248 -0.017704286 16 8 0.003644834 -0.007685582 -0.011507970 17 8 0.039177866 0.063332882 0.006371018 18 1 0.009304140 0.007099956 0.009780690 19 1 0.003335902 -0.004379294 0.005291264 ------------------------------------------------------------------- Cartesian Forces: Max 0.063332882 RMS 0.017358030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046771915 RMS 0.008913731 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.35D-02 DEPred=-7.15D-03 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 2.4000D+00 9.7624D-01 Trust test= 1.89D+00 RLast= 3.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.01505 0.01626 0.01689 0.01866 Eigenvalues --- 0.02028 0.02087 0.02096 0.02121 0.02300 Eigenvalues --- 0.02398 0.02461 0.04798 0.06073 0.06581 Eigenvalues --- 0.07165 0.08246 0.09424 0.09730 0.10873 Eigenvalues --- 0.12134 0.14972 0.15892 0.15996 0.15998 Eigenvalues --- 0.16000 0.16648 0.20797 0.21996 0.22211 Eigenvalues --- 0.22930 0.23617 0.24345 0.34780 0.34815 Eigenvalues --- 0.34902 0.35099 0.35110 0.35477 0.35486 Eigenvalues --- 0.35689 0.35918 0.36416 0.37341 0.42772 Eigenvalues --- 0.45093 0.51506 0.52546 0.64051 1.03479 Eigenvalues --- 1.44531 RFO step: Lambda=-5.96518528D-02 EMin= 4.34419980D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07943753 RMS(Int)= 0.03106055 Iteration 2 RMS(Cart)= 0.02760448 RMS(Int)= 0.00837620 Iteration 3 RMS(Cart)= 0.00866537 RMS(Int)= 0.00282931 Iteration 4 RMS(Cart)= 0.00003241 RMS(Int)= 0.00282914 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00282914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58406 0.00618 0.00000 0.03635 0.03618 2.62024 R2 2.70577 -0.00670 0.00000 -0.04180 -0.04197 2.66379 R3 2.06037 -0.00031 0.00000 -0.00030 -0.00030 2.06007 R4 2.71205 -0.00534 0.00000 -0.05892 -0.05890 2.65315 R5 2.05963 -0.00001 0.00000 0.00117 0.00117 2.06080 R6 2.67065 0.00294 0.00000 -0.06288 -0.06069 2.60997 R7 2.70879 0.02611 0.00000 0.13107 0.13120 2.83999 R8 2.71653 -0.00625 0.00000 -0.04846 -0.04831 2.66822 R9 2.67198 0.02903 0.00000 0.12761 0.12936 2.80135 R10 2.58196 0.00680 0.00000 0.03595 0.03595 2.61791 R11 2.06085 -0.00023 0.00000 0.00023 0.00023 2.06108 R12 2.05570 0.00000 0.00000 0.00077 0.00077 2.05648 R13 2.07922 0.00511 0.00000 0.03794 0.03794 2.11715 R14 3.44234 0.04273 0.00000 0.29089 0.29079 3.73313 R15 2.06600 0.00530 0.00000 0.03027 0.03027 2.09627 R16 2.04978 0.00110 0.00000 0.00389 0.00389 2.05367 R17 3.34798 -0.03280 0.00000 -0.50316 -0.50437 2.84361 R18 2.05779 0.00321 0.00000 0.01412 0.01412 2.07191 R19 2.71962 0.01385 0.00000 0.04534 0.04534 2.76496 R20 2.82628 0.04677 0.00000 0.13859 0.13632 2.96260 A1 2.10133 -0.00024 0.00000 -0.00795 -0.00811 2.09322 A2 2.11855 -0.00057 0.00000 -0.00528 -0.00520 2.11335 A3 2.06312 0.00082 0.00000 0.01325 0.01333 2.07645 A4 2.10978 -0.00101 0.00000 -0.01617 -0.01612 2.09366 A5 2.11890 -0.00052 0.00000 -0.00250 -0.00254 2.11636 A6 2.05447 0.00153 0.00000 0.01875 0.01870 2.07317 A7 2.07369 0.00143 0.00000 0.03102 0.03116 2.10485 A8 2.12054 0.00132 0.00000 0.02519 0.02381 2.14435 A9 2.07527 -0.00278 0.00000 -0.05870 -0.05752 2.01776 A10 2.07706 -0.00011 0.00000 0.00598 0.00509 2.08215 A11 2.07746 0.00278 0.00000 0.00814 0.01033 2.08779 A12 2.11799 -0.00267 0.00000 -0.01497 -0.01615 2.10184 A13 2.11226 -0.00052 0.00000 -0.00939 -0.00914 2.10311 A14 2.05308 0.00110 0.00000 0.01446 0.01430 2.06738 A15 2.11764 -0.00057 0.00000 -0.00481 -0.00498 2.11266 A16 2.09070 0.00051 0.00000 -0.00239 -0.00239 2.08831 A17 2.06702 0.00042 0.00000 0.01009 0.01007 2.07709 A18 2.12543 -0.00093 0.00000 -0.00778 -0.00779 2.11763 A19 2.03930 -0.00342 0.00000 -0.09273 -0.09904 1.94027 A20 1.78624 -0.00079 0.00000 0.01235 0.01380 1.80004 A21 2.04221 -0.00218 0.00000 -0.04878 -0.05271 1.98950 A22 1.75846 0.00398 0.00000 0.13457 0.13614 1.89459 A23 1.91093 -0.00209 0.00000 -0.04340 -0.05938 1.85155 A24 1.89302 0.00700 0.00000 0.09736 0.09505 1.98808 A25 2.11448 -0.00149 0.00000 -0.04251 -0.04719 2.06729 A26 1.75117 0.00819 0.00000 0.12382 0.12716 1.87833 A27 2.13737 -0.00301 0.00000 -0.02880 -0.03981 2.09756 A28 1.76145 -0.00549 0.00000 -0.03800 -0.03645 1.72500 A29 1.98296 0.00087 0.00000 0.00945 0.00384 1.98680 A30 1.48129 0.00794 0.00000 0.09873 0.09910 1.58039 A31 1.84022 0.00461 0.00000 0.01975 0.01847 1.85869 A32 1.72673 -0.00841 0.00000 -0.05156 -0.05521 1.67152 A33 2.22749 -0.00217 0.00000 -0.05662 -0.05771 2.16977 A34 2.14580 0.00504 0.00000 0.04823 0.04457 2.19037 D1 -0.02699 0.00004 0.00000 -0.00661 -0.00615 -0.03314 D2 3.10520 0.00056 0.00000 0.00443 0.00429 3.10949 D3 3.13604 -0.00031 0.00000 -0.00829 -0.00778 3.12826 D4 -0.01496 0.00021 0.00000 0.00275 0.00266 -0.01230 D5 0.00972 -0.00061 0.00000 -0.01074 -0.01027 -0.00055 D6 -3.12282 -0.00001 0.00000 -0.00090 -0.00087 -3.12369 D7 3.13055 -0.00029 0.00000 -0.00932 -0.00889 3.12166 D8 -0.00199 0.00032 0.00000 0.00051 0.00051 -0.00148 D9 -0.00045 0.00123 0.00000 0.03201 0.03143 0.03098 D10 2.96219 0.00078 0.00000 0.00984 0.00923 2.97143 D11 -3.13298 0.00074 0.00000 0.02146 0.02136 -3.11163 D12 -0.17034 0.00029 0.00000 -0.00071 -0.00084 -0.17118 D13 0.04370 -0.00182 0.00000 -0.03899 -0.03877 0.00492 D14 3.03101 -0.00207 0.00000 -0.04642 -0.04546 2.98555 D15 -2.92365 -0.00180 0.00000 -0.02583 -0.02582 -2.94948 D16 0.06366 -0.00206 0.00000 -0.03326 -0.03251 0.03115 D17 2.48713 -0.00850 0.00000 -0.21455 -0.20838 2.27875 D18 -1.89447 -0.00562 0.00000 -0.08420 -0.08277 -1.97724 D19 0.17176 0.00136 0.00000 0.01945 0.01541 0.18717 D20 -0.83357 -0.00852 0.00000 -0.22779 -0.22116 -1.05472 D21 1.06802 -0.00565 0.00000 -0.09744 -0.09554 0.97248 D22 3.13425 0.00133 0.00000 0.00622 0.00264 3.13688 D23 -0.06171 0.00132 0.00000 0.02323 0.02277 -0.03894 D24 3.10162 0.00039 0.00000 0.00953 0.00951 3.11113 D25 -3.04531 0.00108 0.00000 0.02868 0.02707 -3.01824 D26 0.11802 0.00015 0.00000 0.01497 0.01381 0.13183 D27 -2.83279 -0.00299 0.00000 -0.06083 -0.05930 -2.89209 D28 -0.92007 -0.00461 0.00000 -0.03776 -0.03793 -0.95800 D29 0.65904 0.00958 0.00000 0.15426 0.15140 0.81044 D30 0.15077 -0.00301 0.00000 -0.06646 -0.06408 0.08669 D31 2.06349 -0.00462 0.00000 -0.04339 -0.04271 2.02078 D32 -2.64058 0.00957 0.00000 0.14863 0.14662 -2.49396 D33 0.03493 -0.00004 0.00000 0.00205 0.00180 0.03673 D34 -3.11603 -0.00066 0.00000 -0.00803 -0.00772 -3.12376 D35 -3.12921 0.00095 0.00000 0.01650 0.01565 -3.11357 D36 0.00301 0.00033 0.00000 0.00642 0.00612 0.00914 D37 1.23503 -0.00103 0.00000 -0.03414 -0.03367 1.20136 D38 -1.08974 0.00368 0.00000 0.04823 0.05038 -1.03936 D39 -2.93978 -0.00354 0.00000 -0.08063 -0.08257 -3.02235 D40 1.01864 0.00117 0.00000 0.00174 0.00149 1.02012 D41 -0.93400 -0.00151 0.00000 -0.03214 -0.02999 -0.96399 D42 3.02442 0.00320 0.00000 0.05023 0.05406 3.07848 D43 0.68090 -0.00187 0.00000 0.00595 0.01071 0.69161 D44 2.85908 -0.00247 0.00000 -0.00866 -0.00811 2.85097 D45 -1.45018 -0.00014 0.00000 0.01848 0.01172 -1.43845 D46 0.26506 -0.00137 0.00000 -0.03911 -0.03773 0.22733 D47 -1.78529 0.00147 0.00000 0.01521 0.01440 -1.77089 Item Value Threshold Converged? Maximum Force 0.046772 0.000450 NO RMS Force 0.008914 0.000300 NO Maximum Displacement 0.330928 0.001800 NO RMS Displacement 0.100711 0.001200 NO Predicted change in Energy=-5.048500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626817 -1.084873 -0.252816 2 6 0 1.495372 -1.396339 0.485698 3 6 0 0.550289 -0.399100 0.774685 4 6 0 0.717128 0.886689 0.298821 5 6 0 1.848429 1.190300 -0.489601 6 6 0 2.806571 0.223238 -0.746335 7 1 0 -0.997416 -0.035285 2.258626 8 1 0 3.378454 -1.841873 -0.477311 9 1 0 1.319941 -2.408194 0.852615 10 6 0 -0.792477 -0.698793 1.379455 11 6 0 -0.382376 1.870272 0.444391 12 1 0 1.951664 2.202609 -0.882221 13 1 0 3.691823 0.446890 -1.338430 14 1 0 -0.334042 2.789917 -0.132633 15 16 0 -2.051748 -0.230171 -0.068709 16 8 0 -1.858994 -1.224367 -1.124758 17 8 0 -1.614620 1.271425 -0.177946 18 1 0 -0.904612 1.975419 1.402685 19 1 0 -0.898813 -1.739513 1.748419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386572 0.000000 3 C 2.416197 1.403987 0.000000 4 C 2.799691 2.419256 1.381135 0.000000 5 C 2.416271 2.786854 2.410348 1.411960 0.000000 6 C 1.409619 2.420780 2.791346 2.428639 1.385337 7 H 4.532553 3.348094 2.174819 2.762342 4.141696 8 H 1.090140 2.161454 3.412858 3.889741 3.396351 9 H 2.163581 1.090530 2.152880 3.395044 3.876855 10 C 3.808535 2.553356 1.502859 2.441399 3.746522 11 C 4.274836 3.768075 2.475684 1.482409 2.512209 12 H 3.414604 3.877091 3.387932 2.156522 1.090678 13 H 2.158493 3.398430 3.879457 3.423861 2.161312 14 H 4.878024 4.610187 3.431486 2.216616 2.729355 15 S 4.759556 3.774835 2.740520 3.008176 4.172081 16 O 4.571896 3.724905 3.177042 3.622090 4.469790 17 O 4.852580 4.150837 2.895686 2.410887 3.477991 18 H 4.957526 4.239050 2.854727 2.243634 3.431675 19 H 4.106526 2.728434 2.201082 3.407277 4.597812 6 7 8 9 10 6 C 0.000000 7 H 4.854580 0.000000 8 H 2.159655 5.467847 0.000000 9 H 3.419232 3.602459 2.515333 0.000000 10 C 4.280452 1.120350 4.706472 2.768018 0.000000 11 C 3.781525 2.702013 5.364084 4.622749 2.764530 12 H 2.160380 4.854912 4.307844 4.966713 4.589512 13 H 1.088240 5.929609 2.465392 4.310221 5.367349 14 H 4.102184 3.760313 5.945999 5.543170 3.829839 15 S 4.926258 2.562437 5.679052 4.118362 1.975487 16 O 4.899619 3.688295 5.313319 3.926459 2.772142 17 O 4.579159 2.832899 5.891777 4.818019 2.642570 18 H 4.632635 2.187277 6.037447 4.946441 2.676663 19 H 4.879145 1.781692 4.822796 2.484445 1.109297 11 12 13 14 15 11 C 0.000000 12 H 2.705197 0.000000 13 H 4.669428 2.513728 0.000000 14 H 1.086756 2.476139 4.811580 0.000000 15 S 2.731654 4.754737 5.921081 3.474986 0.000000 16 O 3.770865 5.130702 5.800890 4.407297 1.463154 17 O 1.504775 3.752531 5.494080 1.986895 1.567738 18 H 1.096410 3.664796 5.565728 1.829251 2.888866 19 H 3.872693 5.530444 5.948355 4.936908 2.628560 16 17 18 19 16 O 0.000000 17 O 2.680513 0.000000 18 H 4.187773 1.870325 0.000000 19 H 3.072860 3.645410 3.730990 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.678864 -0.997421 -0.205174 2 6 0 1.522851 -1.385548 0.454806 3 6 0 0.528447 -0.437414 0.743567 4 6 0 0.672767 0.876719 0.343866 5 6 0 1.831501 1.259653 -0.366294 6 6 0 2.836174 0.340362 -0.620645 7 1 0 -1.106078 -0.205190 2.159277 8 1 0 3.468137 -1.715722 -0.427652 9 1 0 1.365620 -2.420791 0.759445 10 6 0 -0.831983 -0.813793 1.259467 11 6 0 -0.467842 1.813650 0.480643 12 1 0 1.917992 2.294287 -0.700405 13 1 0 3.742115 0.624792 -1.152282 14 1 0 -0.423243 2.763751 -0.045053 15 16 0 -2.030955 -0.311521 -0.228060 16 8 0 -1.747852 -1.241173 -1.321870 17 8 0 -1.643681 1.207607 -0.236616 18 1 0 -1.042376 1.850124 1.413753 19 1 0 -0.919312 -1.875630 1.568364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8330771 0.8278261 0.6976186 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 345.5096512218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999149 -0.036064 -0.011520 -0.016379 Ang= -4.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.516631068385E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-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 0.001645844 0.000375949 -0.000708788 2 6 0.003648411 -0.006936895 0.005157797 3 6 -0.033722879 -0.020732609 0.010109199 4 6 0.008060211 0.026176326 -0.011512669 5 6 0.001605756 0.007152586 0.002737675 6 6 0.001372893 -0.001988062 0.000043289 7 1 -0.002212280 -0.007013559 -0.010964338 8 1 -0.001079822 -0.000587465 0.000685823 9 1 0.001292191 -0.000038684 -0.001238726 10 6 0.006176508 0.002368739 -0.006811873 11 6 -0.030666754 -0.017425260 -0.012534789 12 1 0.001489792 -0.000854634 -0.000888263 13 1 -0.000663114 0.001264819 -0.000235307 14 1 0.008616512 0.007708481 0.000511433 15 16 0.003900157 -0.044598175 0.019636843 16 8 0.003899555 0.010475174 0.009821082 17 8 0.010161025 0.024754806 -0.013068381 18 1 0.019128245 0.011785543 0.017692798 19 1 -0.002652251 0.008112921 -0.008432805 ------------------------------------------------------------------- Cartesian Forces: Max 0.044598175 RMS 0.012552263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031776682 RMS 0.007168358 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.93D-02 DEPred=-5.05D-02 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-01 DXNew= 2.4000D+00 2.4909D+00 Trust test= 5.80D-01 RLast= 8.30D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.01514 0.01628 0.01681 0.01862 Eigenvalues --- 0.02020 0.02075 0.02080 0.02121 0.02299 Eigenvalues --- 0.02386 0.02427 0.05480 0.06255 0.06756 Eigenvalues --- 0.07464 0.09078 0.09857 0.11197 0.11545 Eigenvalues --- 0.14272 0.15383 0.15872 0.15996 0.15999 Eigenvalues --- 0.16014 0.16495 0.20911 0.21995 0.22347 Eigenvalues --- 0.23235 0.23867 0.24334 0.34253 0.34781 Eigenvalues --- 0.34819 0.34903 0.35110 0.35372 0.35498 Eigenvalues --- 0.35583 0.35936 0.36114 0.37172 0.41576 Eigenvalues --- 0.43580 0.51437 0.52436 0.62414 1.02069 Eigenvalues --- 1.46590 RFO step: Lambda=-1.77090825D-02 EMin= 1.89530621D-03 Quartic linear search produced a step of -0.09243. Iteration 1 RMS(Cart)= 0.05240945 RMS(Int)= 0.01948638 Iteration 2 RMS(Cart)= 0.02226137 RMS(Int)= 0.00307668 Iteration 3 RMS(Cart)= 0.00024471 RMS(Int)= 0.00307027 Iteration 4 RMS(Cart)= 0.00000164 RMS(Int)= 0.00307027 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00307027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62024 0.00184 -0.00334 0.02016 0.01696 2.63720 R2 2.66379 0.00302 0.00388 -0.01702 -0.01291 2.65089 R3 2.06007 -0.00048 0.00003 0.00008 0.00010 2.06017 R4 2.65315 0.00643 0.00544 -0.03282 -0.02747 2.62568 R5 2.06080 -0.00059 -0.00011 0.00032 0.00021 2.06101 R6 2.60997 0.02788 0.00561 -0.04332 -0.03708 2.57289 R7 2.83999 -0.01788 -0.01213 0.07107 0.05949 2.89948 R8 2.66822 0.00189 0.00447 -0.02412 -0.01979 2.64842 R9 2.80135 -0.00092 -0.01196 0.04223 0.03050 2.83185 R10 2.61791 0.00262 -0.00332 0.01765 0.01441 2.63232 R11 2.06108 -0.00033 -0.00002 0.00020 0.00018 2.06127 R12 2.05648 -0.00015 -0.00007 0.00068 0.00061 2.05708 R13 2.11715 -0.01235 -0.00351 0.01761 0.01410 2.13125 R14 3.73313 -0.02698 -0.02688 -0.35629 -0.38344 3.34969 R15 2.09627 -0.01016 -0.00280 0.00684 0.00404 2.10031 R16 2.05367 0.00663 -0.00036 0.01044 0.01008 2.06375 R17 2.84361 0.00288 0.04662 -0.22326 -0.17703 2.66658 R18 2.07191 0.00748 -0.00131 0.01168 0.01037 2.08229 R19 2.76496 -0.01369 -0.00419 0.01588 0.01169 2.77665 R20 2.96260 0.03178 -0.01260 0.06394 0.05050 3.01310 A1 2.09322 0.00333 0.00075 -0.00292 -0.00206 2.09116 A2 2.11335 -0.00303 0.00048 -0.00749 -0.00709 2.10626 A3 2.07645 -0.00031 -0.00123 0.01026 0.00896 2.08541 A4 2.09366 -0.00081 0.00149 -0.01127 -0.01001 2.08365 A5 2.11636 -0.00128 0.00024 -0.00302 -0.00267 2.11368 A6 2.07317 0.00209 -0.00173 0.01429 0.01268 2.08585 A7 2.10485 -0.00407 -0.00288 0.01594 0.01303 2.11788 A8 2.14435 -0.00435 -0.00220 0.00512 0.00377 2.14812 A9 2.01776 0.00843 0.00532 -0.02504 -0.02058 1.99718 A10 2.08215 -0.00074 -0.00047 0.01133 0.01117 2.09332 A11 2.08779 -0.00201 -0.00095 -0.01884 -0.02124 2.06655 A12 2.10184 0.00295 0.00149 0.01123 0.01361 2.11544 A13 2.10311 -0.00130 0.00085 -0.01140 -0.01085 2.09226 A14 2.06738 0.00261 -0.00132 0.01467 0.01350 2.08087 A15 2.11266 -0.00131 0.00046 -0.00330 -0.00270 2.10996 A16 2.08831 0.00360 0.00022 -0.00183 -0.00154 2.08677 A17 2.07709 -0.00033 -0.00093 0.00963 0.00866 2.08575 A18 2.11763 -0.00327 0.00072 -0.00773 -0.00705 2.11058 A19 1.94027 0.00418 0.00915 -0.12138 -0.12475 1.81552 A20 1.80004 -0.00226 -0.00128 0.08043 0.07878 1.87882 A21 1.98950 0.00223 0.00487 -0.09071 -0.08844 1.90106 A22 1.89459 -0.00193 -0.01258 0.19296 0.18251 2.07710 A23 1.85155 0.00125 0.00549 -0.08036 -0.08782 1.76373 A24 1.98808 -0.00355 -0.00879 0.03276 0.02488 2.01296 A25 2.06729 -0.00326 0.00436 -0.04884 -0.04971 2.01758 A26 1.87833 -0.00770 -0.01175 0.04781 0.03574 1.91407 A27 2.09756 -0.00865 0.00368 -0.05992 -0.06425 2.03332 A28 1.72500 0.00987 0.00337 0.06823 0.07170 1.79671 A29 1.98680 0.00131 -0.00035 -0.02049 -0.03257 1.95423 A30 1.58039 0.01924 -0.00916 0.12960 0.12323 1.70362 A31 1.85869 -0.00675 -0.00171 -0.00569 -0.00705 1.85164 A32 1.67152 0.00836 0.00510 0.02743 0.03288 1.70440 A33 2.16977 -0.00536 0.00533 -0.07972 -0.07564 2.09413 A34 2.19037 -0.00539 -0.00412 -0.01312 -0.01786 2.17251 D1 -0.03314 0.00024 0.00057 -0.00937 -0.00857 -0.04170 D2 3.10949 -0.00064 -0.00040 -0.01244 -0.01253 3.09696 D3 3.12826 0.00055 0.00072 -0.00042 0.00032 3.12858 D4 -0.01230 -0.00032 -0.00025 -0.00349 -0.00365 -0.01594 D5 -0.00055 0.00057 0.00095 0.00085 0.00179 0.00124 D6 -3.12369 0.00021 0.00008 -0.00326 -0.00332 -3.12701 D7 3.12166 0.00023 0.00082 -0.00811 -0.00717 3.11449 D8 -0.00148 -0.00014 -0.00005 -0.01222 -0.01228 -0.01377 D9 0.03098 -0.00147 -0.00291 0.01982 0.01680 0.04778 D10 2.97143 -0.00045 -0.00085 -0.00735 -0.00764 2.96378 D11 -3.11163 -0.00062 -0.00197 0.02280 0.02069 -3.09093 D12 -0.17118 0.00040 0.00008 -0.00436 -0.00375 -0.17493 D13 0.00492 0.00165 0.00358 -0.02062 -0.01730 -0.01238 D14 2.98555 0.00337 0.00420 0.00652 0.01081 2.99636 D15 -2.94948 0.00201 0.00239 0.00172 0.00284 -2.94664 D16 0.03115 0.00372 0.00300 0.02886 0.03095 0.06210 D17 2.27875 0.00236 0.01926 -0.24359 -0.21580 2.06295 D18 -1.97724 0.00077 0.00765 -0.02990 -0.02371 -2.00095 D19 0.18717 -0.00390 -0.00142 0.01378 0.00602 0.19319 D20 -1.05472 0.00207 0.02044 -0.26532 -0.23531 -1.29003 D21 0.97248 0.00048 0.00883 -0.05162 -0.04322 0.92925 D22 3.13688 -0.00419 -0.00024 -0.00794 -0.01349 3.12340 D23 -0.03894 -0.00071 -0.00210 0.01178 0.00998 -0.02896 D24 3.11113 -0.00018 -0.00088 0.01632 0.01571 3.12684 D25 -3.01824 -0.00197 -0.00250 -0.01275 -0.01566 -3.03390 D26 0.13183 -0.00144 -0.00128 -0.00822 -0.00992 0.12191 D27 -2.89209 -0.00468 0.00548 -0.05931 -0.05115 -2.94324 D28 -0.95800 0.00060 0.00351 0.03360 0.03559 -0.92240 D29 0.81044 0.01554 -0.01399 0.19902 0.17993 0.99038 D30 0.08669 -0.00330 0.00592 -0.03189 -0.02295 0.06373 D31 2.02078 0.00198 0.00395 0.06101 0.06379 2.08457 D32 -2.49396 0.01692 -0.01355 0.22644 0.20813 -2.28583 D33 0.03673 -0.00027 -0.00017 -0.00221 -0.00259 0.03414 D34 -3.12376 0.00014 0.00071 0.00218 0.00277 -3.12099 D35 -3.11357 -0.00080 -0.00145 -0.00678 -0.00835 -3.12191 D36 0.00914 -0.00039 -0.00057 -0.00238 -0.00298 0.00615 D37 1.20136 -0.00324 0.00311 -0.03453 -0.03356 1.16779 D38 -1.03936 0.00130 -0.00466 0.04302 0.03761 -1.00174 D39 -3.02235 -0.00044 0.00763 -0.04741 -0.03618 -3.05853 D40 1.02012 0.00409 -0.00014 0.03015 0.03500 1.05512 D41 -0.96399 -0.00237 0.00277 0.00305 0.00575 -0.95824 D42 3.07848 0.00217 -0.00500 0.08061 0.07693 -3.12778 D43 0.69161 0.00019 -0.00099 0.01257 0.00975 0.70136 D44 2.85097 -0.00174 0.00075 0.00996 0.00709 2.85806 D45 -1.43845 0.00374 -0.00108 0.01730 0.01534 -1.42311 D46 0.22733 -0.00026 0.00349 -0.02486 -0.02185 0.20547 D47 -1.77089 0.00399 -0.00133 -0.00577 -0.00641 -1.77730 Item Value Threshold Converged? Maximum Force 0.031777 0.000450 NO RMS Force 0.007168 0.000300 NO Maximum Displacement 0.214804 0.001800 NO RMS Displacement 0.060580 0.001200 NO Predicted change in Energy=-1.284992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.629796 -1.071873 -0.224959 2 6 0 1.468714 -1.385581 0.482868 3 6 0 0.531128 -0.390406 0.730113 4 6 0 0.695176 0.872584 0.248792 5 6 0 1.835428 1.192953 -0.500440 6 6 0 2.814590 0.227116 -0.721237 7 1 0 -0.883889 -0.125503 2.276800 8 1 0 3.385049 -1.833421 -0.420313 9 1 0 1.284345 -2.398647 0.842310 10 6 0 -0.866609 -0.678113 1.293804 11 6 0 -0.438593 1.842223 0.390280 12 1 0 1.948348 2.204675 -0.892177 13 1 0 3.715865 0.462691 -1.284417 14 1 0 -0.338046 2.771455 -0.174589 15 16 0 -2.048723 -0.247970 0.044960 16 8 0 -1.849953 -1.206017 -1.051215 17 8 0 -1.617042 1.275723 -0.140310 18 1 0 -0.809359 2.019378 1.412695 19 1 0 -0.904836 -1.733014 1.641670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395544 0.000000 3 C 2.404363 1.389449 0.000000 4 C 2.783543 2.398429 1.361516 0.000000 5 C 2.415853 2.783920 2.392172 1.401485 0.000000 6 C 1.402788 2.421166 2.775238 2.418575 1.392965 7 H 4.415926 3.215701 2.112982 2.757253 4.104398 8 H 1.090195 2.165326 3.398622 3.873704 3.400983 9 H 2.170168 1.090639 2.147779 3.376439 3.873792 10 C 3.832301 2.571354 1.534338 2.436367 3.744490 11 C 4.276153 3.750347 2.457738 1.498549 2.527074 12 H 3.412524 3.874369 3.372652 2.155625 1.090775 13 H 2.157982 3.404276 3.863762 3.412229 2.164243 14 H 4.856109 4.580129 3.401664 2.202841 2.705889 15 S 4.758174 3.722672 2.673080 2.970888 4.178559 16 O 4.557284 3.660492 3.083487 3.533876 4.431754 17 O 4.853247 4.122230 2.854515 2.379133 3.472188 18 H 4.905662 4.200944 2.840754 2.221132 3.367189 19 H 4.051547 2.664070 2.166916 3.359954 4.545214 6 7 8 9 10 6 C 0.000000 7 H 4.774026 0.000000 8 H 2.159118 5.330595 0.000000 9 H 3.417742 3.453432 2.515284 0.000000 10 C 4.293141 1.127811 4.727528 2.791180 0.000000 11 C 3.798320 2.762099 5.365412 4.599763 2.711392 12 H 2.165718 4.847032 4.311958 4.963862 4.583990 13 H 1.088561 5.846878 2.475529 4.315381 5.380309 14 H 4.087982 3.834009 5.926778 5.513275 3.786169 15 S 4.946168 2.520506 5.679438 4.046051 1.772577 16 O 4.890881 3.629941 5.310076 3.851185 2.597068 17 O 4.590906 2.888489 5.896277 4.783784 2.537185 18 H 4.571528 2.313600 5.983062 4.922182 2.700716 19 H 4.822818 1.728560 4.760774 2.423749 1.111435 11 12 13 14 15 11 C 0.000000 12 H 2.733780 0.000000 13 H 4.686922 2.512465 0.000000 14 H 1.092090 2.462472 4.795447 0.000000 15 S 2.660953 4.782287 5.958420 3.477290 0.000000 16 O 3.655353 5.107368 5.815264 4.344493 1.469341 17 O 1.411095 3.760354 5.514517 1.968303 1.594464 18 H 1.101900 3.598849 5.493208 1.818578 2.923626 19 H 3.816501 5.483287 5.893555 4.889815 2.462381 16 17 18 19 16 O 0.000000 17 O 2.653871 0.000000 18 H 4.190090 1.901892 0.000000 19 H 2.902172 3.568640 3.760584 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.688326 -0.996564 -0.167410 2 6 0 1.491270 -1.392503 0.430778 3 6 0 0.507902 -0.443479 0.681597 4 6 0 0.665204 0.855720 0.306012 5 6 0 1.844162 1.260837 -0.334377 6 6 0 2.866221 0.340181 -0.553781 7 1 0 -1.018910 -0.331753 2.137980 8 1 0 3.478931 -1.721345 -0.362760 9 1 0 1.314319 -2.434017 0.701763 10 6 0 -0.915911 -0.808982 1.121318 11 6 0 -0.505614 1.782010 0.435711 12 1 0 1.952162 2.301538 -0.642708 13 1 0 3.796627 0.640635 -1.032359 14 1 0 -0.395312 2.753047 -0.051712 15 16 0 -2.021242 -0.318238 -0.174615 16 8 0 -1.716650 -1.186442 -1.320219 17 8 0 -1.625886 1.225834 -0.217623 18 1 0 -0.951992 1.872735 1.439054 19 1 0 -0.945024 -1.887498 1.388234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9156363 0.8405419 0.7000905 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7440207297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.006564 0.003907 0.001756 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549493434567E-01 A.U. after 17 cycles NFock= 16 Conv=0.94D-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 -0.000649697 -0.002743967 0.000911632 2 6 0.012176098 -0.013031958 0.003187065 3 6 -0.042543892 -0.034780971 0.011140705 4 6 0.007273950 0.044180542 -0.015499577 5 6 0.007853825 0.006952840 0.000102718 6 6 0.000764836 0.001352339 0.000076864 7 1 -0.012174251 -0.001169677 -0.010335084 8 1 -0.001037564 -0.000226378 0.000740314 9 1 0.001765914 -0.000059552 -0.001252000 10 6 0.054460056 -0.013594210 0.033423387 11 6 0.006389906 0.004227724 0.006350599 12 1 0.001032726 -0.001190168 -0.001071592 13 1 -0.000768470 0.000857780 -0.000394055 14 1 0.005479846 0.007166031 -0.001626544 15 16 -0.032660406 -0.035530845 -0.010335614 16 8 0.002645488 0.008275623 0.004796990 17 8 -0.019396422 0.018455262 -0.026979096 18 1 0.015561567 0.009708591 0.012232803 19 1 -0.006173510 0.001150995 -0.005469513 ------------------------------------------------------------------- Cartesian Forces: Max 0.054460056 RMS 0.016271646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050970468 RMS 0.009401492 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= -3.29D-03 DEPred=-1.28D-02 R= 2.56D-01 Trust test= 2.56D-01 RLast= 7.09D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01089 0.01511 0.01626 0.01705 0.01855 Eigenvalues --- 0.02006 0.02043 0.02072 0.02099 0.02220 Eigenvalues --- 0.02365 0.02550 0.05331 0.05929 0.06511 Eigenvalues --- 0.06975 0.09014 0.10161 0.10831 0.11733 Eigenvalues --- 0.13013 0.15299 0.15951 0.15995 0.15999 Eigenvalues --- 0.16010 0.18863 0.20320 0.21994 0.22470 Eigenvalues --- 0.23384 0.24284 0.24797 0.34208 0.34781 Eigenvalues --- 0.34819 0.34903 0.35110 0.35406 0.35495 Eigenvalues --- 0.35829 0.36034 0.36644 0.37330 0.42551 Eigenvalues --- 0.43011 0.51415 0.52346 0.62140 0.96321 Eigenvalues --- 1.16090 RFO step: Lambda=-3.99372693D-02 EMin= 1.08905066D-02 Quartic linear search produced a step of -0.37536. Iteration 1 RMS(Cart)= 0.06970458 RMS(Int)= 0.02925435 Iteration 2 RMS(Cart)= 0.02355688 RMS(Int)= 0.00777286 Iteration 3 RMS(Cart)= 0.00724715 RMS(Int)= 0.00333394 Iteration 4 RMS(Cart)= 0.00002340 RMS(Int)= 0.00333386 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00333386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63720 0.00000 -0.00636 0.01421 0.00787 2.64507 R2 2.65089 0.00663 0.00485 0.00874 0.01351 2.66439 R3 2.06017 -0.00069 -0.00004 -0.00201 -0.00205 2.05812 R4 2.62568 0.01536 0.01031 0.02018 0.03060 2.65628 R5 2.06101 -0.00066 -0.00008 -0.00295 -0.00303 2.05798 R6 2.57289 0.05097 0.01392 0.10699 0.12033 2.69322 R7 2.89948 -0.01369 -0.02233 0.00609 -0.01656 2.88292 R8 2.64842 0.00675 0.00743 0.00634 0.01375 2.66217 R9 2.83185 0.00293 -0.01145 -0.00111 -0.01290 2.81895 R10 2.63232 0.00218 -0.00541 0.01250 0.00698 2.63930 R11 2.06127 -0.00061 -0.00007 -0.00194 -0.00201 2.05925 R12 2.05708 -0.00025 -0.00023 -0.00009 -0.00032 2.05676 R13 2.13125 -0.00939 -0.00529 -0.03367 -0.03896 2.09230 R14 3.34969 0.02667 0.14393 -0.10238 0.04130 3.39099 R15 2.10031 -0.00259 -0.00152 -0.03605 -0.03757 2.06274 R16 2.06375 0.00744 -0.00378 0.04423 0.04044 2.10419 R17 2.66658 0.03896 0.06645 0.42938 0.49650 3.16308 R18 2.08229 0.00768 -0.00389 0.04042 0.03653 2.11882 R19 2.77665 -0.00862 -0.00439 -0.01660 -0.02099 2.75566 R20 3.01310 0.04007 -0.01896 0.08028 0.06209 3.07519 A1 2.09116 0.00595 0.00077 0.01681 0.01753 2.10869 A2 2.10626 -0.00411 0.00266 -0.02404 -0.02135 2.08490 A3 2.08541 -0.00185 -0.00336 0.00723 0.00391 2.08932 A4 2.08365 -0.00089 0.00376 -0.00728 -0.00340 2.08026 A5 2.11368 -0.00166 0.00100 -0.01441 -0.01349 2.10020 A6 2.08585 0.00255 -0.00476 0.02166 0.01682 2.10267 A7 2.11788 -0.00712 -0.00489 -0.01845 -0.02344 2.09444 A8 2.14812 -0.00293 -0.00141 -0.03335 -0.03471 2.11342 A9 1.99718 0.01031 0.00772 0.05524 0.06274 2.05992 A10 2.09332 -0.00411 -0.00419 0.00841 0.00419 2.09751 A11 2.06655 0.00027 0.00797 -0.02783 -0.01978 2.04677 A12 2.11544 0.00399 -0.00511 0.02318 0.01788 2.13332 A13 2.09226 -0.00054 0.00407 -0.01507 -0.01114 2.08112 A14 2.08087 0.00197 -0.00507 0.02712 0.02213 2.10300 A15 2.10996 -0.00144 0.00101 -0.01210 -0.01102 2.09895 A16 2.08677 0.00676 0.00058 0.01631 0.01669 2.10346 A17 2.08575 -0.00225 -0.00325 0.00803 0.00487 2.09063 A18 2.11058 -0.00451 0.00265 -0.02428 -0.02153 2.08905 A19 1.81552 0.01008 0.04682 -0.00096 0.05058 1.86610 A20 1.87882 -0.00419 -0.02957 0.03387 0.00446 1.88328 A21 1.90106 0.00551 0.03320 -0.02168 0.01232 1.91338 A22 2.07710 -0.00909 -0.06851 0.04829 -0.02242 2.05468 A23 1.76373 0.00332 0.03296 -0.03124 0.00563 1.76936 A24 2.01296 -0.00303 -0.00934 -0.03273 -0.04211 1.97085 A25 2.01758 -0.00078 0.01866 -0.08709 -0.07328 1.94430 A26 1.91407 -0.00675 -0.01342 -0.03373 -0.04434 1.86973 A27 2.03332 -0.00949 0.02412 -0.15258 -0.13161 1.90170 A28 1.79671 0.00677 -0.02691 0.15768 0.12730 1.92401 A29 1.95423 -0.00081 0.01222 -0.05320 -0.06530 1.88893 A30 1.70362 0.01571 -0.04625 0.28072 0.23192 1.93553 A31 1.85164 -0.00284 0.00265 -0.02578 -0.02241 1.82923 A32 1.70440 0.00699 -0.01234 0.04989 0.03654 1.74094 A33 2.09413 -0.00703 0.02839 -0.08404 -0.05459 2.03955 A34 2.17251 -0.00453 0.00670 -0.07215 -0.06511 2.10740 D1 -0.04170 0.00049 0.00322 0.00767 0.01098 -0.03073 D2 3.09696 -0.00008 0.00470 -0.00338 0.00147 3.09843 D3 3.12858 0.00047 -0.00012 0.00751 0.00754 3.13611 D4 -0.01594 -0.00011 0.00137 -0.00354 -0.00197 -0.01792 D5 0.00124 0.00039 -0.00067 0.00740 0.00689 0.00813 D6 -3.12701 0.00023 0.00125 0.00279 0.00417 -3.12285 D7 3.11449 0.00038 0.00269 0.00705 0.00992 3.12441 D8 -0.01377 0.00021 0.00461 0.00243 0.00720 -0.00657 D9 0.04778 -0.00181 -0.00631 -0.02492 -0.03061 0.01717 D10 2.96378 0.00094 0.00287 0.00115 0.00353 2.96732 D11 -3.09093 -0.00123 -0.00777 -0.01399 -0.02103 -3.11196 D12 -0.17493 0.00152 0.00141 0.01208 0.01311 -0.16182 D13 -0.01238 0.00163 0.00650 0.02488 0.03118 0.01880 D14 2.99636 0.00314 -0.00406 0.05818 0.05315 3.04951 D15 -2.94664 0.00050 -0.00107 0.01084 0.00950 -2.93714 D16 0.06210 0.00201 -0.01162 0.04413 0.03147 0.09357 D17 2.06295 0.00506 0.08100 -0.07146 0.00585 2.06880 D18 -2.00095 -0.00212 0.00890 0.00407 0.01253 -1.98842 D19 0.19319 -0.00506 -0.00226 -0.02813 -0.02873 0.16446 D20 -1.29003 0.00570 0.08833 -0.05489 0.02946 -1.26057 D21 0.92925 -0.00149 0.01622 0.02065 0.03615 0.96540 D22 3.12340 -0.00443 0.00506 -0.01156 -0.00512 3.11828 D23 -0.02896 -0.00039 -0.00375 -0.00838 -0.01228 -0.04124 D24 3.12684 -0.00033 -0.00590 -0.00426 -0.01028 3.11656 D25 -3.03390 -0.00163 0.00588 -0.03864 -0.03240 -3.06630 D26 0.12191 -0.00157 0.00373 -0.03452 -0.03040 0.09151 D27 -2.94324 -0.00231 0.01920 -0.10681 -0.08116 -3.02440 D28 -0.92240 0.00107 -0.01336 0.01566 0.00345 -0.91895 D29 0.99038 0.01097 -0.06754 0.25903 0.18568 1.17606 D30 0.06373 -0.00143 0.00862 -0.07431 -0.05987 0.00387 D31 2.08457 0.00195 -0.02395 0.04816 0.02474 2.10931 D32 -2.28583 0.01186 -0.07812 0.29152 0.20697 -2.07886 D33 0.03414 -0.00034 0.00097 -0.00725 -0.00611 0.02802 D34 -3.12099 -0.00015 -0.00104 -0.00230 -0.00319 -3.12417 D35 -3.12191 -0.00037 0.00313 -0.01111 -0.00783 -3.12975 D36 0.00615 -0.00019 0.00112 -0.00617 -0.00491 0.00124 D37 1.16779 -0.00270 0.01260 -0.07756 -0.06392 1.10387 D38 -1.00174 0.00297 -0.01412 0.00225 -0.01151 -1.01325 D39 -3.05853 0.00130 0.01358 -0.02035 -0.00863 -3.06715 D40 1.05512 0.00697 -0.01314 0.05946 0.04378 1.09891 D41 -0.95824 -0.00465 -0.00216 -0.05322 -0.05541 -1.01365 D42 -3.12778 0.00103 -0.02888 0.02659 -0.00300 -3.13077 D43 0.70136 -0.00298 -0.00366 -0.00439 -0.00651 0.69485 D44 2.85806 -0.00343 -0.00266 -0.03272 -0.04492 2.81314 D45 -1.42311 0.00237 -0.00576 0.03920 0.04471 -1.37840 D46 0.20547 0.00002 0.00820 0.00709 0.01581 0.22128 D47 -1.77730 0.00148 0.00241 0.03775 0.04051 -1.73679 Item Value Threshold Converged? Maximum Force 0.050970 0.000450 NO RMS Force 0.009401 0.000300 NO Maximum Displacement 0.507551 0.001800 NO RMS Displacement 0.092402 0.001200 NO Predicted change in Energy=-3.414820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.608085 -1.058696 -0.211949 2 6 0 1.447549 -1.381625 0.500837 3 6 0 0.485192 -0.383574 0.732331 4 6 0 0.687608 0.932896 0.225274 5 6 0 1.839948 1.232339 -0.527754 6 6 0 2.801436 0.239237 -0.727603 7 1 0 -0.979683 -0.197992 2.267301 8 1 0 3.358971 -1.827371 -0.389356 9 1 0 1.287935 -2.396918 0.860986 10 6 0 -0.887701 -0.729647 1.300470 11 6 0 -0.424366 1.911576 0.401173 12 1 0 1.988606 2.231036 -0.937599 13 1 0 3.702217 0.467166 -1.294385 14 1 0 -0.213750 2.866026 -0.132240 15 16 0 -2.112035 -0.380416 0.035941 16 8 0 -1.790436 -1.291835 -1.056001 17 8 0 -1.809540 1.199252 -0.211686 18 1 0 -0.540774 2.138328 1.493046 19 1 0 -0.897869 -1.771528 1.625850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399711 0.000000 3 C 2.419530 1.405641 0.000000 4 C 2.801042 2.451623 1.425192 0.000000 5 C 2.436926 2.836333 2.456491 1.408759 0.000000 6 C 1.409935 2.443210 2.807897 2.420208 1.396657 7 H 4.445174 3.226893 2.129891 2.868562 4.220012 8 H 1.089112 2.155149 3.406073 3.890119 3.418832 9 H 2.164445 1.089037 2.171290 3.442700 3.924897 10 C 3.823114 2.553014 1.525577 2.530157 3.825161 11 C 4.288845 3.789350 2.490919 1.491724 2.539958 12 H 3.425298 3.925961 3.447478 2.174864 1.089711 13 H 2.167268 3.424088 3.896227 3.407951 2.154358 14 H 4.834517 4.604698 3.434516 2.162696 2.653873 15 S 4.775044 3.726820 2.688970 3.098167 4.305450 16 O 4.484837 3.593933 3.033406 3.568165 4.453110 17 O 4.961224 4.216307 2.943179 2.549045 3.663298 18 H 4.800342 4.162689 2.826885 2.137577 3.251505 19 H 4.022107 2.630336 2.153521 3.433550 4.599660 6 7 8 9 10 6 C 0.000000 7 H 4.843293 0.000000 8 H 2.167055 5.341968 0.000000 9 H 3.429813 3.457613 2.485343 0.000000 10 C 4.319901 1.107195 4.700503 2.776028 0.000000 11 C 3.804820 2.870730 5.377574 4.659026 2.828334 12 H 2.161494 4.998230 4.318466 5.014360 4.695502 13 H 1.088393 5.920155 2.490341 4.321731 5.406753 14 H 4.042997 3.966441 5.904102 5.562386 3.928833 15 S 5.010905 2.508878 5.675074 4.038165 1.794433 16 O 4.851528 3.591400 5.219924 3.791097 2.585332 17 O 4.738027 2.964175 5.992122 4.865945 2.618598 18 H 4.439391 2.500100 5.871815 4.930733 2.895293 19 H 4.823565 1.701225 4.710081 2.398723 1.091555 11 12 13 14 15 11 C 0.000000 12 H 2.777912 0.000000 13 H 4.689341 2.484955 0.000000 14 H 1.113491 2.429442 4.737078 0.000000 15 S 2.869643 4.958096 6.024424 3.764460 0.000000 16 O 3.775096 5.167765 5.772361 4.541705 1.458234 17 O 1.673831 4.002179 5.664596 2.308894 1.627322 18 H 1.121229 3.509187 5.344673 1.810537 3.306976 19 H 3.910153 5.560893 5.890697 5.006576 2.436637 16 17 18 19 16 O 0.000000 17 O 2.630351 0.000000 18 H 4.452563 2.323304 0.000000 19 H 2.866899 3.610155 3.928374 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.646721 -1.074195 -0.155914 2 6 0 1.437813 -1.424813 0.456295 3 6 0 0.474388 -0.428708 0.691696 4 6 0 0.725745 0.915165 0.289207 5 6 0 1.928850 1.245174 -0.365191 6 6 0 2.889378 0.251909 -0.568808 7 1 0 -1.086351 -0.321903 2.137075 8 1 0 3.398350 -1.841590 -0.335703 9 1 0 1.242505 -2.459118 0.735707 10 6 0 -0.937120 -0.789252 1.144505 11 6 0 -0.383521 1.898124 0.458206 12 1 0 2.116310 2.266422 -0.695916 13 1 0 3.828323 0.502286 -1.059004 14 1 0 -0.126613 2.882459 0.005497 15 16 0 -2.070928 -0.336209 -0.170494 16 8 0 -1.688919 -1.177857 -1.298388 17 8 0 -1.733679 1.251264 -0.290361 18 1 0 -0.569066 2.053346 1.553027 19 1 0 -0.981345 -1.850226 1.397232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8312979 0.8229645 0.6799397 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 343.7810554372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.008829 -0.000208 0.011267 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404089340913E-01 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 0.9988 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 -0.002591923 0.005731346 -0.000419006 2 6 0.002737957 0.007928027 0.000543896 3 6 -0.016109165 0.002116301 -0.010887801 4 6 -0.010261270 -0.014005707 -0.003454954 5 6 -0.002898882 -0.005097755 0.008387178 6 6 -0.001918001 -0.005123980 0.004038965 7 1 -0.009473855 0.004129404 -0.003993376 8 1 0.000290276 0.000441143 -0.000258809 9 1 0.000039911 0.000917993 -0.000586405 10 6 0.047756710 0.005551451 0.015815163 11 6 -0.024389358 -0.026110857 -0.015055544 12 1 -0.000958764 -0.001157427 -0.000093338 13 1 -0.000098342 -0.000736944 -0.000140243 14 1 -0.018204868 -0.011004232 -0.003407611 15 16 -0.012359190 0.000130722 -0.004646818 16 8 0.000992575 -0.000102527 -0.003588551 17 8 0.067828311 0.050775018 0.033652343 18 1 -0.016026197 -0.005469243 -0.013989647 19 1 -0.004355925 -0.008912734 -0.001915442 ------------------------------------------------------------------- Cartesian Forces: Max 0.067828311 RMS 0.016057737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083636508 RMS 0.010223831 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 9 8 DE= 1.45D-02 DEPred=-3.41D-02 R=-4.26D-01 Trust test=-4.26D-01 RLast= 7.16D-01 DXMaxT set to 1.20D+00 ITU= -1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67018. Iteration 1 RMS(Cart)= 0.05176752 RMS(Int)= 0.01318208 Iteration 2 RMS(Cart)= 0.01432092 RMS(Int)= 0.00082631 Iteration 3 RMS(Cart)= 0.00007891 RMS(Int)= 0.00082273 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00082273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64507 -0.00594 -0.00528 0.00000 -0.00529 2.63978 R2 2.66439 -0.01093 -0.00905 0.00000 -0.00905 2.65534 R3 2.05812 -0.00007 0.00137 0.00000 0.00137 2.05949 R4 2.65628 -0.00501 -0.02051 0.00000 -0.02052 2.63575 R5 2.05798 -0.00106 0.00203 0.00000 0.00203 2.06001 R6 2.69322 -0.01581 -0.08064 0.00000 -0.08059 2.61263 R7 2.88292 -0.02251 0.01110 0.00000 0.01113 2.89405 R8 2.66217 -0.00813 -0.00921 0.00000 -0.00920 2.65297 R9 2.81895 -0.00442 0.00864 0.00000 0.00867 2.82762 R10 2.63930 -0.00311 -0.00468 0.00000 -0.00466 2.63464 R11 2.05925 -0.00116 0.00135 0.00000 0.00135 2.06060 R12 2.05676 -0.00016 0.00021 0.00000 0.00021 2.05698 R13 2.09230 -0.00072 0.02611 0.00000 0.02611 2.11841 R14 3.39099 0.01071 -0.02768 0.00000 -0.02758 3.36340 R15 2.06274 0.00798 0.02518 0.00000 0.02518 2.08792 R16 2.10419 -0.01124 -0.02710 0.00000 -0.02710 2.07709 R17 3.16308 -0.08364 -0.33275 0.00000 -0.33288 2.83020 R18 2.11882 -0.01307 -0.02448 0.00000 -0.02448 2.09434 R19 2.75566 0.00297 0.01407 0.00000 0.01407 2.76973 R20 3.07519 0.00678 -0.04161 0.00000 -0.04170 3.03349 A1 2.10869 -0.00214 -0.01175 0.00000 -0.01174 2.09695 A2 2.08490 0.00167 0.01431 0.00000 0.01431 2.09922 A3 2.08932 0.00048 -0.00262 0.00000 -0.00262 2.08669 A4 2.08026 0.00197 0.00228 0.00000 0.00227 2.08252 A5 2.10020 -0.00097 0.00904 0.00000 0.00905 2.10924 A6 2.10267 -0.00099 -0.01127 0.00000 -0.01126 2.09140 A7 2.09444 0.00049 0.01571 0.00000 0.01573 2.11017 A8 2.11342 0.00399 0.02326 0.00000 0.02319 2.13660 A9 2.05992 -0.00398 -0.04205 0.00000 -0.04193 2.01799 A10 2.09751 -0.00133 -0.00281 0.00000 -0.00281 2.09470 A11 2.04677 0.00401 0.01326 0.00000 0.01333 2.06009 A12 2.13332 -0.00259 -0.01198 0.00000 -0.01199 2.12133 A13 2.08112 0.00282 0.00746 0.00000 0.00751 2.08864 A14 2.10300 -0.00188 -0.01483 0.00000 -0.01485 2.08815 A15 2.09895 -0.00091 0.00738 0.00000 0.00736 2.10630 A16 2.10346 -0.00175 -0.01119 0.00000 -0.01115 2.09232 A17 2.09063 0.00021 -0.00327 0.00000 -0.00328 2.08734 A18 2.08905 0.00153 0.01443 0.00000 0.01441 2.10346 A19 1.86610 0.00900 -0.03390 0.00000 -0.03393 1.83218 A20 1.88328 -0.00538 -0.00299 0.00000 -0.00302 1.88026 A21 1.91338 0.00371 -0.00825 0.00000 -0.00818 1.90519 A22 2.05468 -0.01064 0.01503 0.00000 0.01533 2.07002 A23 1.76936 0.00297 -0.00377 0.00000 -0.00350 1.76586 A24 1.97085 0.00194 0.02822 0.00000 0.02816 1.99901 A25 1.94430 0.01096 0.04911 0.00000 0.05096 1.99526 A26 1.86973 0.00733 0.02972 0.00000 0.02913 1.89886 A27 1.90170 0.00955 0.08821 0.00000 0.08990 1.99160 A28 1.92401 -0.01856 -0.08531 0.00000 -0.08494 1.83907 A29 1.88893 0.00303 0.04377 0.00000 0.04995 1.93888 A30 1.93553 -0.01216 -0.15543 0.00000 -0.15538 1.78016 A31 1.82923 0.00276 0.01502 0.00000 0.01483 1.84407 A32 1.74094 -0.00562 -0.02449 0.00000 -0.02426 1.71668 A33 2.03955 -0.00056 0.03658 0.00000 0.03646 2.07600 A34 2.10740 0.00498 0.04364 0.00000 0.04362 2.15102 D1 -0.03073 0.00037 -0.00736 0.00000 -0.00740 -0.03813 D2 3.09843 0.00159 -0.00098 0.00000 -0.00103 3.09739 D3 3.13611 -0.00042 -0.00505 0.00000 -0.00509 3.13102 D4 -0.01792 0.00081 0.00132 0.00000 0.00128 -0.01664 D5 0.00813 -0.00091 -0.00462 0.00000 -0.00466 0.00348 D6 -3.12285 -0.00030 -0.00279 0.00000 -0.00281 -3.12566 D7 3.12441 -0.00010 -0.00665 0.00000 -0.00670 3.11771 D8 -0.00657 0.00051 -0.00483 0.00000 -0.00486 -0.01142 D9 0.01717 0.00134 0.02051 0.00000 0.02039 0.03756 D10 2.96732 0.00399 -0.00237 0.00000 -0.00229 2.96503 D11 -3.11196 0.00011 0.01409 0.00000 0.01394 -3.09802 D12 -0.16182 0.00276 -0.00879 0.00000 -0.00874 -0.17056 D13 0.01880 -0.00251 -0.02090 0.00000 -0.02083 -0.00204 D14 3.04951 -0.00175 -0.03562 0.00000 -0.03543 3.01408 D15 -2.93714 -0.00593 -0.00637 0.00000 -0.00621 -2.94335 D16 0.09357 -0.00516 -0.02109 0.00000 -0.02081 0.07277 D17 2.06880 0.00187 -0.00392 0.00000 -0.00382 2.06497 D18 -1.98842 -0.00880 -0.00840 0.00000 -0.00820 -1.99662 D19 0.16446 -0.00755 0.01926 0.00000 0.01941 0.18387 D20 -1.26057 0.00492 -0.01975 0.00000 -0.01967 -1.28023 D21 0.96540 -0.00575 -0.02423 0.00000 -0.02404 0.94136 D22 3.11828 -0.00450 0.00343 0.00000 0.00357 3.12185 D23 -0.04124 0.00192 0.00823 0.00000 0.00825 -0.03300 D24 3.11656 0.00060 0.00689 0.00000 0.00689 3.12345 D25 -3.06630 0.00068 0.02171 0.00000 0.02169 -3.04461 D26 0.09151 -0.00064 0.02037 0.00000 0.02034 0.11184 D27 -3.02440 0.00644 0.05439 0.00000 0.05297 -2.97143 D28 -0.91895 -0.00517 -0.00231 0.00000 -0.00246 -0.92141 D29 1.17606 -0.01018 -0.12444 0.00000 -0.12294 1.05312 D30 0.00387 0.00732 0.04012 0.00000 0.03880 0.04267 D31 2.10931 -0.00429 -0.01658 0.00000 -0.01662 2.09269 D32 -2.07886 -0.00930 -0.13871 0.00000 -0.13711 -2.21597 D33 0.02802 -0.00025 0.00410 0.00000 0.00408 0.03210 D34 -3.12417 -0.00088 0.00214 0.00000 0.00211 -3.12206 D35 -3.12975 0.00105 0.00525 0.00000 0.00524 -3.12451 D36 0.00124 0.00043 0.00329 0.00000 0.00327 0.00451 D37 1.10387 -0.00092 0.04284 0.00000 0.04278 1.14665 D38 -1.01325 0.00101 0.00771 0.00000 0.00769 -1.00557 D39 -3.06715 -0.00071 0.00578 0.00000 0.00592 -3.06124 D40 1.09891 0.00122 -0.02934 0.00000 -0.02918 1.06973 D41 -1.01365 -0.00310 0.03713 0.00000 0.03712 -0.97653 D42 -3.13077 -0.00117 0.00201 0.00000 0.00203 -3.12875 D43 0.69485 -0.00237 0.00436 0.00000 0.00416 0.69901 D44 2.81314 0.00463 0.03010 0.00000 0.03275 2.84589 D45 -1.37840 -0.01151 -0.02996 0.00000 -0.03259 -1.41100 D46 0.22128 -0.00051 -0.01059 0.00000 -0.01068 0.21060 D47 -1.73679 -0.00011 -0.02715 0.00000 -0.02728 -1.76407 Item Value Threshold Converged? Maximum Force 0.083637 0.000450 NO RMS Force 0.010224 0.000300 NO Maximum Displacement 0.345882 0.001800 NO RMS Displacement 0.061843 0.001200 NO Predicted change in Energy=-6.750998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.622979 -1.067902 -0.220887 2 6 0 1.462094 -1.384513 0.488663 3 6 0 0.516416 -0.388242 0.730638 4 6 0 0.692907 0.892421 0.240552 5 6 0 1.837196 1.205669 -0.510040 6 6 0 2.810575 0.230679 -0.723811 7 1 0 -0.915782 -0.148589 2.273597 8 1 0 3.376784 -1.831887 -0.410237 9 1 0 1.285859 -2.398318 0.848500 10 6 0 -0.873397 -0.695345 1.295881 11 6 0 -0.433606 1.865345 0.393306 12 1 0 1.961988 2.213170 -0.908027 13 1 0 3.711676 0.463606 -1.288262 14 1 0 -0.298363 2.805071 -0.160546 15 16 0 -2.069963 -0.292065 0.041522 16 8 0 -1.829464 -1.236832 -1.052913 17 8 0 -1.680458 1.251476 -0.164879 18 1 0 -0.723807 2.060486 1.444960 19 1 0 -0.902245 -1.745975 1.636617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396910 0.000000 3 C 2.409346 1.394781 0.000000 4 C 2.789440 2.416120 1.382546 0.000000 5 C 2.422848 2.801277 2.413358 1.403891 0.000000 6 C 1.405147 2.428444 2.785974 2.419177 1.394192 7 H 4.426107 3.219905 2.118808 2.793717 4.142649 8 H 1.089838 2.161990 3.401089 3.879249 3.406910 9 H 2.168291 1.090111 2.155537 3.398552 3.890800 10 C 3.829365 2.565360 1.531467 2.467393 3.771276 11 C 4.280641 3.763555 2.468803 1.496311 2.531353 12 H 3.416798 3.891524 3.397388 2.161985 1.090424 13 H 2.161034 3.410810 3.874441 3.410883 2.161009 14 H 4.851577 4.590566 3.413989 2.191284 2.690882 15 S 4.763873 3.724084 2.678336 3.012652 4.220583 16 O 4.532665 3.637667 3.066645 3.545296 4.439022 17 O 4.888990 4.153455 2.883900 2.434369 3.534844 18 H 4.874714 4.190547 2.836315 2.195917 3.333388 19 H 4.041944 2.653027 2.162599 3.384471 4.563428 6 7 8 9 10 6 C 0.000000 7 H 4.797295 0.000000 8 H 2.161735 5.335033 0.000000 9 H 3.421775 3.455345 2.505440 0.000000 10 C 4.302130 1.121012 4.718750 2.786154 0.000000 11 C 3.800630 2.797127 5.369755 4.619803 2.750489 12 H 2.164326 4.897162 4.314154 4.980799 4.621264 13 H 1.088505 5.871541 2.480397 4.317517 5.389236 14 H 4.075568 3.876902 5.922029 5.532015 3.834678 15 S 4.967760 2.516918 5.678220 4.043397 1.779837 16 O 4.877689 3.617285 5.279407 3.830099 2.593087 17 O 4.639376 2.913945 5.928155 4.811130 2.564231 18 H 4.532507 2.367173 5.950392 4.927013 2.763912 19 H 4.823257 1.719758 4.744162 2.415467 1.104879 11 12 13 14 15 11 C 0.000000 12 H 2.748330 0.000000 13 H 4.687846 2.503390 0.000000 14 H 1.099148 2.453214 4.778558 0.000000 15 S 2.730538 4.840916 5.980528 3.573744 0.000000 16 O 3.696413 5.128217 5.800958 4.413339 1.465678 17 O 1.497680 3.839861 5.563977 2.079389 1.605253 18 H 1.108275 3.573983 5.449224 1.820181 3.052257 19 H 3.847997 5.509435 5.892829 4.930161 2.453925 16 17 18 19 16 O 0.000000 17 O 2.646221 0.000000 18 H 4.281840 2.039916 0.000000 19 H 2.890075 3.582697 3.815458 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.675309 -1.021649 -0.162853 2 6 0 1.474207 -1.402778 0.440018 3 6 0 0.496928 -0.438315 0.685277 4 6 0 0.684238 0.876271 0.300296 5 6 0 1.871658 1.256778 -0.344808 6 6 0 2.874263 0.311866 -0.558571 7 1 0 -1.041652 -0.327743 2.137823 8 1 0 3.453535 -1.760612 -0.352711 9 1 0 1.291428 -2.441879 0.714246 10 6 0 -0.922800 -0.802491 1.129282 11 6 0 -0.466898 1.821575 0.442534 12 1 0 2.005849 2.291680 -0.661026 13 1 0 3.807744 0.595887 -1.041053 14 1 0 -0.310414 2.800177 -0.032837 15 16 0 -2.037400 -0.325412 -0.173747 16 8 0 -1.705984 -1.186277 -1.312733 17 8 0 -1.661646 1.233703 -0.243052 18 1 0 -0.831881 1.937241 1.482574 19 1 0 -0.956609 -1.875106 1.392168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8860241 0.8349370 0.6933861 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 346.3643835659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003203 0.000053 0.003494 Ang= 0.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.005626 0.000262 -0.007777 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.622589191601E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 -0.001243847 0.000176144 0.000442508 2 6 0.008867894 -0.005807647 0.002429430 3 6 -0.033693540 -0.020440412 0.002897373 4 6 0.000543612 0.023082260 -0.010807584 5 6 0.004127032 0.002893144 0.003046042 6 6 -0.000120076 -0.000945512 0.001407795 7 1 -0.011140729 0.000491971 -0.008364886 8 1 -0.000607365 0.000002736 0.000413712 9 1 0.001196871 0.000282114 -0.001030907 10 6 0.052191761 -0.006914533 0.027410679 11 6 -0.018360621 -0.012789309 -0.005941871 12 1 0.000362552 -0.001206611 -0.000745758 13 1 -0.000549969 0.000332703 -0.000318575 14 1 -0.003358061 -0.001118203 -0.001839785 15 16 -0.023807528 -0.023443905 -0.007752398 16 8 0.001798628 0.005606930 0.002198600 17 8 0.024667621 0.039095949 0.001820844 18 1 0.004738663 0.002814998 -0.001001934 19 1 -0.005612898 -0.002112818 -0.004263284 ------------------------------------------------------------------- Cartesian Forces: Max 0.052191761 RMS 0.013302123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029213904 RMS 0.005920097 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 8 10 ITU= 0 -1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01417 0.01612 0.01639 0.01831 0.01862 Eigenvalues --- 0.02005 0.02046 0.02072 0.02111 0.02282 Eigenvalues --- 0.02371 0.03213 0.05394 0.06472 0.06817 Eigenvalues --- 0.08314 0.09378 0.10666 0.11301 0.12356 Eigenvalues --- 0.13911 0.15820 0.15995 0.15999 0.16001 Eigenvalues --- 0.16335 0.19881 0.21992 0.22056 0.23003 Eigenvalues --- 0.23631 0.24328 0.29812 0.34772 0.34813 Eigenvalues --- 0.34895 0.35109 0.35265 0.35444 0.35546 Eigenvalues --- 0.35856 0.36011 0.36718 0.38059 0.42690 Eigenvalues --- 0.46161 0.51454 0.52367 0.62398 0.91334 Eigenvalues --- 1.12939 RFO step: Lambda=-1.30525058D-02 EMin= 1.41712998D-02 Quartic linear search produced a step of -0.00718. Iteration 1 RMS(Cart)= 0.03171681 RMS(Int)= 0.00599761 Iteration 2 RMS(Cart)= 0.00769553 RMS(Int)= 0.00088125 Iteration 3 RMS(Cart)= 0.00001926 RMS(Int)= 0.00088110 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63978 -0.00195 -0.00002 -0.00464 -0.00470 2.63507 R2 2.65534 0.00057 -0.00003 0.00185 0.00172 2.65706 R3 2.05949 -0.00049 0.00000 -0.00085 -0.00085 2.05865 R4 2.63575 0.00837 -0.00007 0.02051 0.02049 2.65624 R5 2.06001 -0.00080 0.00001 -0.00212 -0.00211 2.05790 R6 2.61263 0.02588 -0.00029 0.05073 0.05098 2.66362 R7 2.89405 -0.01765 0.00004 -0.03175 -0.03140 2.86265 R8 2.65297 0.00158 -0.00003 0.00812 0.00814 2.66111 R9 2.82762 -0.00029 0.00003 -0.01082 -0.01067 2.81695 R10 2.63464 0.00038 -0.00002 -0.00162 -0.00168 2.63296 R11 2.06060 -0.00080 0.00000 -0.00202 -0.00201 2.05859 R12 2.05698 -0.00022 0.00000 -0.00035 -0.00035 2.05663 R13 2.11841 -0.00663 0.00009 -0.01352 -0.01343 2.10497 R14 3.36340 0.01946 -0.00010 0.26117 0.26125 3.62466 R15 2.08792 0.00084 0.00009 0.00098 0.00107 2.08899 R16 2.07709 -0.00044 -0.00010 0.00050 0.00041 2.07750 R17 2.83020 -0.02147 -0.00117 -0.00742 -0.00910 2.82111 R18 2.09434 -0.00170 -0.00009 -0.00703 -0.00712 2.08722 R19 2.76973 -0.00496 0.00005 -0.00530 -0.00525 2.76448 R20 3.03349 0.02921 -0.00015 0.02630 0.02561 3.05910 A1 2.09695 0.00300 -0.00004 0.00484 0.00477 2.10172 A2 2.09922 -0.00206 0.00005 -0.00383 -0.00377 2.09545 A3 2.08669 -0.00093 -0.00001 -0.00089 -0.00089 2.08580 A4 2.08252 -0.00001 0.00001 0.00141 0.00154 2.08406 A5 2.10924 -0.00140 0.00003 -0.00543 -0.00548 2.10377 A6 2.09140 0.00141 -0.00004 0.00407 0.00395 2.09535 A7 2.11017 -0.00424 0.00006 -0.00796 -0.00809 2.10208 A8 2.13660 0.00074 0.00008 -0.00238 -0.00312 2.13349 A9 2.01799 0.00390 -0.00015 0.01634 0.01672 2.03470 A10 2.09470 -0.00280 -0.00001 -0.00947 -0.00963 2.08506 A11 2.06009 0.00143 0.00005 0.01569 0.01602 2.07611 A12 2.12133 0.00145 -0.00004 -0.00300 -0.00351 2.11782 A13 2.08864 0.00047 0.00003 0.00445 0.00459 2.09322 A14 2.08815 0.00074 -0.00005 0.00036 0.00024 2.08839 A15 2.10630 -0.00120 0.00003 -0.00472 -0.00476 2.10154 A16 2.09232 0.00361 -0.00004 0.00692 0.00686 2.09918 A17 2.08734 -0.00126 -0.00001 -0.00222 -0.00222 2.08512 A18 2.10346 -0.00235 0.00005 -0.00471 -0.00465 2.09881 A19 1.83218 0.01011 -0.00012 0.09530 0.09230 1.92448 A20 1.88026 -0.00537 -0.00001 -0.04980 -0.04897 1.83129 A21 1.90519 0.00510 -0.00003 0.05296 0.05099 1.95618 A22 2.07002 -0.01045 0.00005 -0.08605 -0.08465 1.98537 A23 1.76586 0.00307 -0.00002 0.03527 0.03002 1.79588 A24 1.99901 -0.00019 0.00010 -0.02472 -0.02467 1.97434 A25 1.99526 0.00269 0.00016 0.03214 0.03190 2.02716 A26 1.89886 0.00133 0.00011 0.01363 0.01423 1.91309 A27 1.99160 -0.00299 0.00030 0.01530 0.01483 2.00643 A28 1.83907 -0.00434 -0.00030 -0.04286 -0.04330 1.79577 A29 1.93888 -0.00065 0.00011 0.01583 0.01421 1.95309 A30 1.78016 0.00403 -0.00055 -0.04919 -0.04997 1.73019 A31 1.84407 -0.00041 0.00005 0.00685 0.00672 1.85078 A32 1.71668 0.00183 -0.00009 0.00142 0.00120 1.71788 A33 2.07600 -0.00447 0.00013 -0.01133 -0.01126 2.06475 A34 2.15102 -0.00049 0.00015 -0.00124 -0.00202 2.14899 D1 -0.03813 0.00044 -0.00003 0.00241 0.00234 -0.03579 D2 3.09739 0.00080 0.00000 0.01140 0.01128 3.10867 D3 3.13102 0.00002 -0.00002 -0.00287 -0.00291 3.12812 D4 -0.01664 0.00037 0.00001 0.00612 0.00603 -0.01061 D5 0.00348 -0.00026 -0.00002 -0.00502 -0.00506 -0.00158 D6 -3.12566 0.00002 -0.00001 -0.00443 -0.00449 -3.13014 D7 3.11771 0.00014 -0.00002 0.00018 0.00011 3.11782 D8 -0.01142 0.00042 -0.00002 0.00076 0.00068 -0.01074 D9 0.03756 -0.00018 0.00007 0.00956 0.00956 0.04712 D10 2.96503 0.00253 -0.00001 0.04594 0.04575 3.01078 D11 -3.09802 -0.00052 0.00005 0.00070 0.00070 -3.09732 D12 -0.17056 0.00219 -0.00003 0.03708 0.03689 -0.13366 D13 -0.00204 -0.00049 -0.00007 -0.01924 -0.01909 -0.02112 D14 3.01408 0.00034 -0.00013 0.00912 0.00947 3.02355 D15 -2.94335 -0.00273 -0.00002 -0.05131 -0.05117 -2.99452 D16 0.07277 -0.00191 -0.00008 -0.02295 -0.02261 0.05015 D17 2.06497 0.00339 -0.00001 0.02382 0.02659 2.09156 D18 -1.99662 -0.00614 -0.00003 -0.05053 -0.05047 -2.04709 D19 0.18387 -0.00663 0.00007 -0.07973 -0.08175 0.10212 D20 -1.28023 0.00505 -0.00007 0.05576 0.05873 -1.22150 D21 0.94136 -0.00448 -0.00009 -0.01858 -0.01833 0.92303 D22 3.12185 -0.00496 0.00001 -0.04778 -0.04961 3.07224 D23 -0.03300 0.00079 0.00003 0.01661 0.01651 -0.01649 D24 3.12345 0.00007 0.00002 0.01016 0.01009 3.13354 D25 -3.04461 -0.00005 0.00008 -0.01411 -0.01417 -3.05878 D26 0.11184 -0.00077 0.00007 -0.02056 -0.02059 0.09126 D27 -2.97143 0.00120 0.00020 -0.00005 0.00023 -2.97120 D28 -0.92141 -0.00170 -0.00001 -0.02480 -0.02480 -0.94620 D29 1.05312 0.00243 -0.00045 -0.06816 -0.06914 0.98398 D30 0.04267 0.00172 0.00015 0.02830 0.02892 0.07159 D31 2.09269 -0.00118 -0.00006 0.00355 0.00389 2.09658 D32 -2.21597 0.00295 -0.00050 -0.03981 -0.04045 -2.25642 D33 0.03210 -0.00025 0.00001 -0.00418 -0.00421 0.02789 D34 -3.12206 -0.00053 0.00001 -0.00475 -0.00477 -3.12684 D35 -3.12451 0.00049 0.00002 0.00239 0.00230 -3.12221 D36 0.00451 0.00022 0.00001 0.00181 0.00174 0.00625 D37 1.14665 -0.00178 0.00015 0.00482 0.00439 1.15104 D38 -1.00557 0.00249 0.00003 0.01418 0.01383 -0.99174 D39 -3.06124 0.00030 0.00002 0.03343 0.03382 -3.02741 D40 1.06973 0.00457 -0.00010 0.04280 0.04326 1.11299 D41 -0.97653 -0.00424 0.00013 -0.01025 -0.00991 -0.98644 D42 -3.12875 0.00003 0.00001 -0.00088 -0.00047 -3.12922 D43 0.69901 -0.00266 0.00002 -0.00208 -0.00236 0.69665 D44 2.84589 -0.00127 0.00009 0.01862 0.01771 2.86360 D45 -1.41100 -0.00194 -0.00009 -0.00004 0.00050 -1.41050 D46 0.21060 0.00033 -0.00004 -0.00142 -0.00199 0.20861 D47 -1.76407 0.00138 -0.00009 -0.00617 -0.00643 -1.77050 Item Value Threshold Converged? Maximum Force 0.029214 0.000450 NO RMS Force 0.005920 0.000300 NO Maximum Displacement 0.124855 0.001800 NO RMS Displacement 0.037060 0.001200 NO Predicted change in Energy=-7.297581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638963 -1.070770 -0.219726 2 6 0 1.486357 -1.400414 0.492486 3 6 0 0.521293 -0.409075 0.740827 4 6 0 0.686610 0.893087 0.227203 5 6 0 1.841098 1.202636 -0.517347 6 6 0 2.816974 0.229789 -0.723558 7 1 0 -0.949604 -0.174785 2.317530 8 1 0 3.399664 -1.827668 -0.407359 9 1 0 1.332465 -2.414917 0.857192 10 6 0 -0.824414 -0.728126 1.358925 11 6 0 -0.424396 1.875234 0.379311 12 1 0 1.968473 2.205934 -0.922154 13 1 0 3.717622 0.467267 -1.286477 14 1 0 -0.318052 2.817101 -0.177627 15 16 0 -2.109774 -0.250648 0.017685 16 8 0 -1.895534 -1.175785 -1.095104 17 8 0 -1.683037 1.298452 -0.179071 18 1 0 -0.756093 2.046435 1.418831 19 1 0 -0.897226 -1.785492 1.673068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394421 0.000000 3 C 2.417649 1.405623 0.000000 4 C 2.805024 2.443382 1.409526 0.000000 5 C 2.427662 2.814510 2.433618 1.408196 0.000000 6 C 1.406055 2.430405 2.796913 2.425358 1.393301 7 H 4.485339 3.281289 2.168968 2.861296 4.209730 8 H 1.089388 2.157084 3.408190 3.894334 3.409394 9 H 2.161809 1.088995 2.166782 3.428834 3.903172 10 C 3.821587 2.557802 1.514849 2.488437 3.788560 11 C 4.292081 3.793897 2.498617 1.490666 2.527617 12 H 3.417566 3.903766 3.420249 2.165124 1.089358 13 H 2.160330 3.410496 3.885158 3.414613 2.157237 14 H 4.884798 4.635986 3.457783 2.207954 2.717321 15 S 4.824880 3.805201 2.733230 3.028497 4.243546 16 O 4.619414 3.742738 3.130422 3.563172 4.466890 17 O 4.928951 4.216625 2.936143 2.438157 3.541630 18 H 4.891650 4.215147 2.849725 2.198086 3.347564 19 H 4.074080 2.687662 2.185359 3.431304 4.607086 6 7 8 9 10 6 C 0.000000 7 H 4.857881 0.000000 8 H 2.161629 5.391955 0.000000 9 H 3.420089 3.515482 2.493444 0.000000 10 C 4.302795 1.113904 4.708672 2.783725 0.000000 11 C 3.798722 2.869689 5.380871 4.660507 2.810185 12 H 2.159756 4.967751 4.310832 4.992278 4.648897 13 H 1.088320 5.931618 2.478038 4.311760 5.390474 14 H 4.101294 3.946650 5.953828 5.582926 3.896925 15 S 5.005309 2.577021 5.746439 4.151848 1.918087 16 O 4.931675 3.680062 5.379319 3.970754 2.714766 17 O 4.657104 2.990212 5.971482 4.894508 2.685085 18 H 4.544980 2.403940 5.967744 4.957941 2.776048 19 H 4.858030 1.735642 4.774224 2.456288 1.105446 11 12 13 14 15 11 C 0.000000 12 H 2.743901 0.000000 13 H 4.681190 2.493034 0.000000 14 H 1.099364 2.481136 4.799784 0.000000 15 S 2.736905 4.852854 6.014548 3.558019 0.000000 16 O 3.694166 5.137751 5.851818 4.390142 1.462900 17 O 1.492865 3.835260 5.575333 2.041931 1.618805 18 H 1.104507 3.595679 5.461373 1.826057 3.012018 19 H 3.911303 5.556877 5.927112 4.994434 2.562481 16 17 18 19 16 O 0.000000 17 O 2.646908 0.000000 18 H 4.242746 1.992986 0.000000 19 H 3.005185 3.682205 3.842944 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712077 -0.987606 -0.206338 2 6 0 1.531384 -1.417426 0.398333 3 6 0 0.521318 -0.482135 0.682538 4 6 0 0.673295 0.868596 0.309454 5 6 0 1.858415 1.281692 -0.329185 6 6 0 2.876201 0.360903 -0.569075 7 1 0 -1.045973 -0.445494 2.181431 8 1 0 3.506968 -1.701261 -0.419905 9 1 0 1.390009 -2.466927 0.652244 10 6 0 -0.846902 -0.897297 1.182918 11 6 0 -0.476468 1.800354 0.488224 12 1 0 1.976040 2.323313 -0.625648 13 1 0 3.799833 0.677401 -1.049880 14 1 0 -0.368926 2.795410 0.033363 15 16 0 -2.066875 -0.323925 -0.181621 16 8 0 -1.757702 -1.127825 -1.364091 17 8 0 -1.680692 1.248036 -0.199842 18 1 0 -0.873703 1.858422 1.517188 19 1 0 -0.903015 -1.982218 1.387393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8522031 0.8149756 0.6824029 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 344.3917533263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.016214 -0.004405 -0.004324 Ang= -1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.663357723366E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000731457 0.002008788 -0.000700300 2 6 0.000848180 0.003685381 0.003694834 3 6 -0.025473490 -0.004649052 -0.001112338 4 6 0.004258480 0.001001604 -0.003585810 5 6 -0.001911905 0.000005948 0.005090939 6 6 0.000020526 -0.002220197 0.001459953 7 1 -0.005381385 0.000163842 -0.010677355 8 1 -0.000120942 -0.000064949 0.000151337 9 1 0.000072584 0.000613665 -0.000498286 10 6 0.017650259 0.003966979 -0.006535954 11 6 -0.022388348 -0.014281415 -0.005302614 12 1 0.000076771 -0.000587186 -0.000546893 13 1 -0.000224916 0.000240655 -0.000252785 14 1 0.001113327 -0.000522709 -0.000556324 15 16 0.006453779 -0.025418192 0.015693506 16 8 0.002489521 0.006680934 0.006896908 17 8 0.018400832 0.020926530 0.000354424 18 1 0.008685417 0.005325186 0.003512658 19 1 -0.003837232 0.003124188 -0.007085900 ------------------------------------------------------------------- Cartesian Forces: Max 0.025473490 RMS 0.008401012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022917963 RMS 0.004622099 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 7 8 10 11 DE= -4.08D-03 DEPred=-7.30D-03 R= 5.59D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 2.0182D+00 1.1182D+00 Trust test= 5.59D-01 RLast= 3.73D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01422 0.01534 0.01621 0.01820 0.01863 Eigenvalues --- 0.02002 0.02044 0.02074 0.02133 0.02304 Eigenvalues --- 0.02366 0.04006 0.05512 0.06681 0.06980 Eigenvalues --- 0.08241 0.08554 0.10493 0.11408 0.12125 Eigenvalues --- 0.14469 0.15932 0.15996 0.15999 0.16006 Eigenvalues --- 0.18389 0.19561 0.21996 0.22129 0.23128 Eigenvalues --- 0.23735 0.24431 0.29221 0.34659 0.34811 Eigenvalues --- 0.34845 0.35109 0.35135 0.35397 0.35542 Eigenvalues --- 0.36022 0.36268 0.36679 0.37971 0.42852 Eigenvalues --- 0.50818 0.51531 0.52271 0.61977 0.69259 Eigenvalues --- 1.07913 RFO step: Lambda=-7.75123404D-03 EMin= 1.42152499D-02 Quartic linear search produced a step of -0.26104. Iteration 1 RMS(Cart)= 0.04630515 RMS(Int)= 0.00260853 Iteration 2 RMS(Cart)= 0.00239637 RMS(Int)= 0.00083634 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00083632 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00083632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63507 -0.00136 0.00123 0.00414 0.00535 2.64043 R2 2.65706 -0.00326 -0.00045 -0.01387 -0.01438 2.64268 R3 2.05865 -0.00007 0.00022 -0.00080 -0.00058 2.05806 R4 2.65624 -0.00292 -0.00535 -0.00562 -0.01093 2.64532 R5 2.05790 -0.00075 0.00055 -0.00439 -0.00384 2.05406 R6 2.66362 -0.00148 -0.01331 0.01832 0.00513 2.66874 R7 2.86265 -0.02154 0.00820 -0.01972 -0.01145 2.85120 R8 2.66111 -0.00392 -0.00212 -0.01337 -0.01547 2.64563 R9 2.81695 -0.00305 0.00278 0.00016 0.00291 2.81986 R10 2.63296 -0.00084 0.00044 0.00585 0.00625 2.63921 R11 2.05859 -0.00033 0.00053 -0.00317 -0.00265 2.05594 R12 2.05663 0.00000 0.00009 0.00026 0.00035 2.05698 R13 2.10497 -0.00850 0.00351 -0.01840 -0.01489 2.09008 R14 3.62466 -0.02292 -0.06820 -0.03032 -0.09882 3.52584 R15 2.08899 -0.00475 -0.00028 -0.00184 -0.00212 2.08687 R16 2.07750 -0.00006 -0.00011 0.01075 0.01065 2.08814 R17 2.82111 -0.01649 0.00238 -0.02713 -0.02452 2.79658 R18 2.08722 0.00152 0.00186 0.00425 0.00611 2.09333 R19 2.76448 -0.00911 0.00137 -0.00536 -0.00399 2.76049 R20 3.05910 0.01488 -0.00669 0.07875 0.07210 3.13120 A1 2.10172 -0.00024 -0.00125 0.00195 0.00069 2.10241 A2 2.09545 -0.00008 0.00098 -0.00835 -0.00736 2.08809 A3 2.08580 0.00031 0.00023 0.00654 0.00677 2.09258 A4 2.08406 0.00127 -0.00040 -0.00002 -0.00034 2.08372 A5 2.10377 -0.00073 0.00143 -0.00975 -0.00837 2.09540 A6 2.09535 -0.00054 -0.00103 0.00978 0.00870 2.10406 A7 2.10208 -0.00162 0.00211 -0.00366 -0.00176 2.10032 A8 2.13349 -0.00259 0.00081 -0.00542 -0.00497 2.12851 A9 2.03470 0.00440 -0.00436 0.01840 0.01351 2.04821 A10 2.08506 0.00097 0.00251 0.00050 0.00304 2.08810 A11 2.07611 -0.00142 -0.00418 -0.00610 -0.01082 2.06529 A12 2.11782 0.00053 0.00092 0.01001 0.01070 2.12852 A13 2.09322 0.00033 -0.00120 -0.00060 -0.00176 2.09146 A14 2.08839 0.00030 -0.00006 0.00946 0.00937 2.09776 A15 2.10154 -0.00062 0.00124 -0.00881 -0.00758 2.09396 A16 2.09918 -0.00066 -0.00179 0.00256 0.00073 2.09991 A17 2.08512 0.00067 0.00058 0.00647 0.00707 2.09219 A18 2.09881 -0.00001 0.00121 -0.00902 -0.00779 2.09102 A19 1.92448 0.00385 -0.02409 0.03390 0.00996 1.93444 A20 1.83129 0.00127 0.01278 0.01193 0.02432 1.85561 A21 1.95618 0.00158 -0.01331 0.00836 -0.00421 1.95197 A22 1.98537 -0.00618 0.02210 -0.00622 0.01493 2.00030 A23 1.79588 0.00384 -0.00784 -0.00832 -0.01469 1.78119 A24 1.97434 -0.00427 0.00644 -0.03808 -0.03151 1.94284 A25 2.02716 -0.00112 -0.00833 -0.02431 -0.03486 1.99230 A26 1.91309 -0.00121 -0.00371 0.03491 0.03143 1.94452 A27 2.00643 -0.00381 -0.00387 -0.05738 -0.06464 1.94179 A28 1.79577 0.00095 0.01130 0.01563 0.02714 1.82291 A29 1.95309 -0.00044 -0.00371 -0.02110 -0.02968 1.92341 A30 1.73019 0.00762 0.01304 0.08427 0.09839 1.82858 A31 1.85078 -0.00400 -0.00175 -0.00360 -0.00542 1.84536 A32 1.71788 0.00164 -0.00031 0.02580 0.02502 1.74290 A33 2.06475 -0.00224 0.00294 -0.09247 -0.08944 1.97531 A34 2.14899 -0.00387 0.00053 -0.03811 -0.03727 2.11172 D1 -0.03579 0.00048 -0.00061 0.01220 0.01161 -0.02417 D2 3.10867 -0.00006 -0.00294 0.00835 0.00546 3.11413 D3 3.12812 0.00042 0.00076 0.00485 0.00563 3.13375 D4 -0.01061 -0.00011 -0.00157 0.00100 -0.00052 -0.01114 D5 -0.00158 0.00025 0.00132 0.00055 0.00187 0.00029 D6 -3.13014 0.00007 0.00117 -0.00036 0.00077 -3.12937 D7 3.11782 0.00030 -0.00003 0.00766 0.00769 3.12551 D8 -0.01074 0.00012 -0.00018 0.00676 0.00659 -0.00415 D9 0.04712 -0.00127 -0.00250 -0.01734 -0.01974 0.02738 D10 3.01078 0.00047 -0.01194 0.04816 0.03613 3.04691 D11 -3.09732 -0.00073 -0.00018 -0.01354 -0.01358 -3.11090 D12 -0.13366 0.00100 -0.00963 0.05196 0.04229 -0.09138 D13 -0.02112 0.00129 0.00498 0.00946 0.01428 -0.00684 D14 3.02355 0.00227 -0.00247 0.06090 0.05798 3.08154 D15 -2.99452 0.00030 0.01336 -0.05024 -0.03732 -3.03184 D16 0.05015 0.00129 0.00590 0.00120 0.00638 0.05653 D17 2.09156 0.00348 -0.00694 -0.10762 -0.11560 1.97597 D18 -2.04709 -0.00103 0.01318 -0.08894 -0.07590 -2.12299 D19 0.10212 -0.00451 0.02134 -0.12292 -0.10112 0.00099 D20 -1.22150 0.00460 -0.01533 -0.04652 -0.06272 -1.28423 D21 0.92303 0.00010 0.00478 -0.02784 -0.02303 0.90001 D22 3.07224 -0.00339 0.01295 -0.06182 -0.04825 3.02399 D23 -0.01649 -0.00051 -0.00431 0.00352 -0.00066 -0.01715 D24 3.13354 -0.00037 -0.00263 -0.00326 -0.00578 3.12777 D25 -3.05878 -0.00141 0.00370 -0.04825 -0.04475 -3.10353 D26 0.09126 -0.00127 0.00537 -0.05503 -0.04987 0.04139 D27 -2.97120 -0.00027 -0.00006 -0.02355 -0.02183 -2.99303 D28 -0.94620 -0.00064 0.00647 0.00618 0.01268 -0.93353 D29 0.98398 0.00589 0.01805 0.10041 0.11600 1.09999 D30 0.07159 0.00076 -0.00755 0.02833 0.02246 0.09404 D31 2.09658 0.00038 -0.00102 0.05806 0.05697 2.15355 D32 -2.25642 0.00692 0.01056 0.15228 0.16029 -2.09612 D33 0.02789 -0.00025 0.00110 -0.00847 -0.00740 0.02050 D34 -3.12684 -0.00007 0.00125 -0.00744 -0.00619 -3.13302 D35 -3.12221 -0.00039 -0.00060 -0.00154 -0.00221 -3.12441 D36 0.00625 -0.00020 -0.00046 -0.00051 -0.00100 0.00526 D37 1.15104 -0.00229 -0.00115 -0.06606 -0.06725 1.08380 D38 -0.99174 0.00090 -0.00361 0.02581 0.02226 -0.96948 D39 -3.02741 -0.00022 -0.00883 -0.01984 -0.02868 -3.05609 D40 1.11299 0.00298 -0.01129 0.07202 0.06083 1.17382 D41 -0.98644 -0.00260 0.00259 -0.06208 -0.05956 -1.04600 D42 -3.12922 0.00059 0.00012 0.02979 0.02994 -3.09928 D43 0.69665 -0.00029 0.00062 -0.01024 -0.00896 0.68769 D44 2.86360 -0.00169 -0.00462 -0.01171 -0.01695 2.84665 D45 -1.41050 0.00061 -0.00013 -0.00207 -0.00328 -1.41378 D46 0.20861 -0.00148 0.00052 -0.00243 -0.00208 0.20653 D47 -1.77050 0.00315 0.00168 0.02157 0.02316 -1.74734 Item Value Threshold Converged? Maximum Force 0.022918 0.000450 NO RMS Force 0.004622 0.000300 NO Maximum Displacement 0.234793 0.001800 NO RMS Displacement 0.046609 0.001200 NO Predicted change in Energy=-4.904620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.646948 -1.056563 -0.193088 2 6 0 1.481633 -1.392229 0.500949 3 6 0 0.496776 -0.417873 0.701549 4 6 0 0.663770 0.883395 0.178833 5 6 0 1.825527 1.198552 -0.536023 6 6 0 2.818453 0.231793 -0.709208 7 1 0 -0.930994 -0.251279 2.320359 8 1 0 3.419056 -1.809449 -0.345097 9 1 0 1.343971 -2.402671 0.877169 10 6 0 -0.832704 -0.744975 1.335528 11 6 0 -0.447603 1.864027 0.351698 12 1 0 1.957735 2.194412 -0.953680 13 1 0 3.725095 0.479674 -1.258207 14 1 0 -0.309261 2.807249 -0.207065 15 16 0 -2.138565 -0.265345 0.092195 16 8 0 -1.899252 -1.106412 -1.077949 17 8 0 -1.729600 1.321846 -0.150890 18 1 0 -0.631846 2.077487 1.422948 19 1 0 -0.907750 -1.813382 1.604614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397253 0.000000 3 C 2.414858 1.399841 0.000000 4 C 2.799063 2.439493 1.412238 0.000000 5 C 2.424434 2.811711 2.431048 1.400008 0.000000 6 C 1.398447 2.426729 2.793293 2.419889 1.396610 7 H 4.446073 3.229983 2.164908 2.901188 4.226031 8 H 1.089080 2.154872 3.401716 3.888124 3.409378 9 H 2.157592 1.086961 2.165180 3.427620 3.898437 10 C 3.813362 2.543937 1.508788 2.495790 3.787637 11 C 4.289858 3.787801 2.494257 1.492204 2.529432 12 H 3.409157 3.899566 3.420266 2.162336 1.087958 13 H 2.157986 3.410538 3.881788 3.405845 2.155619 14 H 4.865018 4.619978 3.446256 2.190187 2.693221 15 S 4.858863 3.813500 2.709170 3.029884 4.272199 16 O 4.631781 3.742325 3.062948 3.479643 4.413674 17 O 4.981243 4.254776 2.951275 2.455438 3.578052 18 H 4.815011 4.166030 2.832141 2.156919 3.263247 19 H 4.054674 2.665445 2.176158 3.431491 4.596181 6 7 8 9 10 6 C 0.000000 7 H 4.844583 0.000000 8 H 2.158696 5.334368 0.000000 9 H 3.410438 3.447717 2.480287 0.000000 10 C 4.297205 1.106024 4.694153 2.774160 0.000000 11 C 3.802214 2.929815 5.378755 4.657314 2.814803 12 H 2.156960 5.004547 4.305431 4.986170 4.654784 13 H 1.088505 5.917735 2.483448 4.305519 5.385235 14 H 4.082611 4.016095 5.935764 5.572432 3.907925 15 S 5.045932 2.534392 5.784690 4.160818 1.865796 16 O 4.917673 3.635557 5.414401 4.002658 2.663275 17 O 4.710066 3.036373 6.029211 4.937182 2.699187 18 H 4.456146 2.513561 5.885920 4.926819 2.830950 19 H 4.839535 1.718429 4.745802 2.438583 1.104324 11 12 13 14 15 11 C 0.000000 12 H 2.756595 0.000000 13 H 4.681841 2.481254 0.000000 14 H 1.104998 2.464198 4.774780 0.000000 15 S 2.731469 4.891210 6.063097 3.588418 0.000000 16 O 3.602039 5.078113 5.846489 4.313148 1.460788 17 O 1.479889 3.873278 5.629307 2.055953 1.656960 18 H 1.107740 3.516811 5.359527 1.814816 3.087065 19 H 3.912144 5.551422 5.909069 4.999060 2.489726 16 17 18 19 16 O 0.000000 17 O 2.604737 0.000000 18 H 4.242407 2.062286 0.000000 19 H 2.946019 3.686039 3.904867 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736080 -0.966869 -0.195208 2 6 0 1.540277 -1.420781 0.367228 3 6 0 0.510117 -0.507484 0.620629 4 6 0 0.664579 0.854470 0.280570 5 6 0 1.858942 1.290648 -0.305320 6 6 0 2.895069 0.381555 -0.530065 7 1 0 -1.026365 -0.590174 2.143526 8 1 0 3.542966 -1.672661 -0.387270 9 1 0 1.414324 -2.474726 0.601368 10 6 0 -0.845735 -0.949576 1.113238 11 6 0 -0.490135 1.774158 0.498471 12 1 0 1.982710 2.335349 -0.582694 13 1 0 3.826501 0.722718 -0.978268 14 1 0 -0.349060 2.785088 0.075222 15 16 0 -2.083058 -0.348672 -0.147373 16 8 0 -1.737155 -1.024637 -1.395301 17 8 0 -1.715976 1.267084 -0.157472 18 1 0 -0.752154 1.842285 1.572618 19 1 0 -0.900107 -2.045438 1.238393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8912131 0.8118651 0.6783247 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 344.7781249051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.014609 0.000277 -0.001490 Ang= -1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721576902986E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-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 0.000094233 -0.001062446 0.000197531 2 6 0.001463023 0.002061379 0.001788646 3 6 -0.017978390 -0.002530900 0.000524094 4 6 0.000498217 -0.003838485 -0.001933674 5 6 -0.000055954 0.000308079 0.002459645 6 6 0.001328805 0.000545168 -0.000318815 7 1 -0.004654845 0.003812318 -0.005872353 8 1 0.000321683 -0.000097001 -0.000118330 9 1 -0.000427219 -0.000311961 0.000097847 10 6 0.016263783 0.000629823 -0.002677853 11 6 -0.015747248 -0.007327685 -0.003558970 12 1 -0.000171264 0.000409639 -0.000551725 13 1 0.000103431 -0.000038363 -0.000200378 14 1 -0.003007229 -0.002185008 -0.001226342 15 16 0.003283271 -0.010436435 0.006482585 16 8 0.000208689 0.001894067 0.002516514 17 8 0.020837834 0.015646923 0.007746939 18 1 0.000064952 0.002586240 -0.000603199 19 1 -0.002425771 -0.000065353 -0.004752161 ------------------------------------------------------------------- Cartesian Forces: Max 0.020837834 RMS 0.005904751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022170394 RMS 0.003246955 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 9 8 10 11 12 DE= -5.82D-03 DEPred=-4.90D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 2.0182D+00 1.1841D+00 Trust test= 1.19D+00 RLast= 3.95D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01414 0.01471 0.01612 0.01769 0.01862 Eigenvalues --- 0.01981 0.02005 0.02062 0.02101 0.02276 Eigenvalues --- 0.02365 0.04433 0.05568 0.06661 0.07124 Eigenvalues --- 0.07723 0.08272 0.10521 0.11504 0.12309 Eigenvalues --- 0.14253 0.15957 0.15998 0.16000 0.16025 Eigenvalues --- 0.18239 0.19079 0.21790 0.21998 0.23054 Eigenvalues --- 0.23564 0.24560 0.26409 0.34784 0.34816 Eigenvalues --- 0.34862 0.34955 0.35107 0.35233 0.35545 Eigenvalues --- 0.35837 0.36249 0.36908 0.37197 0.41909 Eigenvalues --- 0.45982 0.49627 0.51586 0.52633 0.63237 Eigenvalues --- 1.07205 RFO step: Lambda=-4.22796997D-03 EMin= 1.41424835D-02 Quartic linear search produced a step of 0.42112. Iteration 1 RMS(Cart)= 0.04667954 RMS(Int)= 0.00154647 Iteration 2 RMS(Cart)= 0.00155401 RMS(Int)= 0.00046022 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00046022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64043 0.00055 0.00225 0.00436 0.00656 2.64698 R2 2.64268 0.00062 -0.00605 0.00472 -0.00145 2.64123 R3 2.05806 0.00031 -0.00025 0.00141 0.00116 2.05922 R4 2.64532 0.00023 -0.00460 0.00429 -0.00026 2.64506 R5 2.05406 0.00038 -0.00162 0.00138 -0.00024 2.05382 R6 2.66874 -0.00164 0.00216 0.00127 0.00368 2.67242 R7 2.85120 -0.01511 -0.00482 -0.02334 -0.02820 2.82300 R8 2.64563 0.00005 -0.00652 0.00444 -0.00202 2.64361 R9 2.81986 0.00128 0.00122 0.00731 0.00870 2.82856 R10 2.63921 0.00083 0.00263 0.00491 0.00749 2.64670 R11 2.05594 0.00057 -0.00111 0.00206 0.00095 2.05689 R12 2.05698 0.00018 0.00015 0.00107 0.00121 2.05819 R13 2.09008 -0.00311 -0.00627 -0.00218 -0.00845 2.08164 R14 3.52584 -0.01039 -0.04161 -0.01167 -0.05341 3.47243 R15 2.08687 -0.00093 -0.00089 0.00601 0.00511 2.09198 R16 2.08814 -0.00162 0.00448 -0.00070 0.00379 2.09193 R17 2.79658 -0.02217 -0.01033 -0.08590 -0.09619 2.70040 R18 2.09333 -0.00010 0.00257 -0.00044 0.00214 2.09546 R19 2.76049 -0.00307 -0.00168 -0.00092 -0.00260 2.75788 R20 3.13120 0.00699 0.03036 0.03172 0.06195 3.19316 A1 2.10241 -0.00051 0.00029 -0.00210 -0.00186 2.10055 A2 2.08809 0.00043 -0.00310 0.00111 -0.00197 2.08611 A3 2.09258 0.00008 0.00285 0.00100 0.00387 2.09645 A4 2.08372 0.00105 -0.00014 0.00439 0.00437 2.08810 A5 2.09540 -0.00018 -0.00352 -0.00127 -0.00486 2.09054 A6 2.10406 -0.00087 0.00367 -0.00313 0.00046 2.10451 A7 2.10032 -0.00081 -0.00074 -0.00211 -0.00311 2.09720 A8 2.12851 -0.00012 -0.00209 0.00102 -0.00181 2.12670 A9 2.04821 0.00102 0.00569 0.00444 0.00929 2.05750 A10 2.08810 0.00068 0.00128 -0.00110 0.00005 2.08815 A11 2.06529 -0.00060 -0.00456 0.00498 -0.00002 2.06527 A12 2.12852 -0.00005 0.00450 -0.00274 0.00119 2.12971 A13 2.09146 0.00044 -0.00074 0.00392 0.00330 2.09476 A14 2.09776 -0.00028 0.00395 -0.00200 0.00188 2.09964 A15 2.09396 -0.00016 -0.00319 -0.00192 -0.00518 2.08878 A16 2.09991 -0.00085 0.00031 -0.00282 -0.00256 2.09735 A17 2.09219 0.00038 0.00298 0.00214 0.00514 2.09733 A18 2.09102 0.00047 -0.00328 0.00070 -0.00256 2.08846 A19 1.93444 0.00253 0.00420 0.01676 0.02094 1.95538 A20 1.85561 0.00137 0.01024 0.00970 0.01958 1.87519 A21 1.95197 0.00076 -0.00177 0.01097 0.00955 1.96152 A22 2.00030 -0.00607 0.00629 -0.04222 -0.03628 1.96401 A23 1.78119 0.00367 -0.00619 0.02639 0.01926 1.80045 A24 1.94284 -0.00226 -0.01327 -0.02139 -0.03476 1.90807 A25 1.99230 0.00167 -0.01468 0.00751 -0.00820 1.98410 A26 1.94452 -0.00009 0.01324 0.02093 0.03440 1.97892 A27 1.94179 0.00118 -0.02722 0.01816 -0.01107 1.93072 A28 1.82291 -0.00255 0.01143 -0.03016 -0.01849 1.80442 A29 1.92341 -0.00077 -0.01250 -0.00109 -0.01595 1.90746 A30 1.82858 0.00022 0.04144 -0.02040 0.02105 1.84963 A31 1.84536 -0.00092 -0.00228 0.01580 0.01364 1.85900 A32 1.74290 -0.00124 0.01054 0.00429 0.01421 1.75711 A33 1.97531 0.00016 -0.03767 -0.02344 -0.06098 1.91433 A34 2.11172 0.00077 -0.01570 0.00164 -0.01444 2.09728 D1 -0.02417 0.00022 0.00489 0.00414 0.00899 -0.01518 D2 3.11413 0.00000 0.00230 0.00081 0.00300 3.11713 D3 3.13375 0.00021 0.00237 0.00342 0.00582 3.13957 D4 -0.01114 -0.00002 -0.00022 0.00010 -0.00016 -0.01130 D5 0.00029 0.00011 0.00079 0.00228 0.00313 0.00342 D6 -3.12937 0.00004 0.00033 0.00079 0.00112 -3.12825 D7 3.12551 0.00013 0.00324 0.00300 0.00625 3.13177 D8 -0.00415 0.00007 0.00278 0.00151 0.00425 0.00010 D9 0.02738 -0.00057 -0.00831 -0.01134 -0.01963 0.00776 D10 3.04691 0.00041 0.01521 0.02216 0.03696 3.08387 D11 -3.11090 -0.00034 -0.00572 -0.00801 -0.01358 -3.12448 D12 -0.09138 0.00064 0.01781 0.02550 0.04301 -0.04837 D13 -0.00684 0.00060 0.00602 0.01218 0.01821 0.01137 D14 3.08154 0.00118 0.02442 0.03589 0.06024 -3.14141 D15 -3.03184 -0.00027 -0.01572 -0.01961 -0.03545 -3.06729 D16 0.05653 0.00031 0.00269 0.00410 0.00659 0.06312 D17 1.97597 0.00313 -0.04868 -0.02853 -0.07723 1.89873 D18 -2.12299 -0.00189 -0.03196 -0.06386 -0.09577 -2.21876 D19 0.00099 -0.00333 -0.04259 -0.07734 -0.12011 -0.11912 D20 -1.28423 0.00396 -0.02641 0.00360 -0.02269 -1.30691 D21 0.90001 -0.00106 -0.00970 -0.03174 -0.04122 0.85878 D22 3.02399 -0.00249 -0.02032 -0.04522 -0.06557 2.95842 D23 -0.01715 -0.00025 -0.00028 -0.00568 -0.00602 -0.02317 D24 3.12777 -0.00020 -0.00243 -0.00552 -0.00794 3.11983 D25 -3.10353 -0.00084 -0.01885 -0.03052 -0.04962 3.13004 D26 0.04139 -0.00079 -0.02100 -0.03036 -0.05154 -0.01015 D27 -2.99303 0.00196 -0.00919 0.03352 0.02523 -2.96780 D28 -0.93353 -0.00026 0.00534 0.01470 0.02021 -0.91332 D29 1.09999 0.00071 0.04885 0.01397 0.06170 1.16169 D30 0.09404 0.00258 0.00946 0.05786 0.06828 0.16233 D31 2.15355 0.00036 0.02399 0.03904 0.06326 2.21681 D32 -2.09612 0.00132 0.06750 0.03831 0.10475 -1.99137 D33 0.02050 -0.00011 -0.00311 -0.00149 -0.00459 0.01590 D34 -3.13302 -0.00004 -0.00260 0.00001 -0.00255 -3.13557 D35 -3.12441 -0.00015 -0.00093 -0.00165 -0.00267 -3.12708 D36 0.00526 -0.00009 -0.00042 -0.00015 -0.00063 0.00463 D37 1.08380 -0.00039 -0.02832 -0.00035 -0.02871 1.05509 D38 -0.96948 0.00025 0.00937 0.01812 0.02762 -0.94186 D39 -3.05609 -0.00007 -0.01208 0.00096 -0.01156 -3.06765 D40 1.17382 0.00057 0.02562 0.01942 0.04477 1.21858 D41 -1.04600 -0.00087 -0.02508 -0.00741 -0.03210 -1.07810 D42 -3.09928 -0.00023 0.01261 0.01105 0.02423 -3.07504 D43 0.68769 -0.00084 -0.00377 -0.02668 -0.02974 0.65795 D44 2.84665 -0.00050 -0.00714 -0.02498 -0.03231 2.81434 D45 -1.41378 -0.00234 -0.00138 -0.04725 -0.04935 -1.46313 D46 0.20653 -0.00120 -0.00088 0.00655 0.00534 0.21187 D47 -1.74734 0.00045 0.00975 -0.00540 0.00443 -1.74291 Item Value Threshold Converged? Maximum Force 0.022170 0.000450 NO RMS Force 0.003247 0.000300 NO Maximum Displacement 0.179286 0.001800 NO RMS Displacement 0.046447 0.001200 NO Predicted change in Energy=-2.928353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.670666 -1.048998 -0.165533 2 6 0 1.493202 -1.392576 0.510898 3 6 0 0.481819 -0.437910 0.668672 4 6 0 0.644367 0.863485 0.139643 5 6 0 1.815400 1.187160 -0.553861 6 6 0 2.831084 0.233543 -0.697387 7 1 0 -0.919031 -0.308390 2.312043 8 1 0 3.457626 -1.793107 -0.285646 9 1 0 1.368885 -2.399393 0.900860 10 6 0 -0.822260 -0.770762 1.316921 11 6 0 -0.462946 1.852008 0.332296 12 1 0 1.943108 2.179287 -0.982953 13 1 0 3.742719 0.493638 -1.233591 14 1 0 -0.336004 2.781855 -0.254835 15 16 0 -2.157603 -0.251458 0.166398 16 8 0 -1.963663 -1.011538 -1.064270 17 8 0 -1.737987 1.365005 -0.090919 18 1 0 -0.575059 2.108686 1.405208 19 1 0 -0.922933 -1.852282 1.530690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400723 0.000000 3 C 2.420822 1.399706 0.000000 4 C 2.802964 2.438885 1.414186 0.000000 5 C 2.425424 2.809370 2.431847 1.398939 0.000000 6 C 1.397681 2.427785 2.799288 2.424702 1.400571 7 H 4.424117 3.199758 2.163290 2.921785 4.234052 8 H 1.089694 2.157283 3.406275 3.892657 3.413333 9 H 2.157636 1.086833 2.165228 3.427937 3.896017 10 C 3.804683 2.529365 1.493867 2.491534 3.780282 11 C 4.299207 3.792853 2.499890 1.496808 2.533408 12 H 3.408714 3.897718 3.422418 2.162934 1.088459 13 H 2.160965 3.414875 3.888426 3.409156 2.158140 14 H 4.870675 4.621495 3.447983 2.190179 2.694626 15 S 4.904939 3.840470 2.693249 3.015766 4.286390 16 O 4.720819 3.817887 3.051642 3.430296 4.401829 17 O 5.026847 4.290339 2.958887 2.445463 3.587826 18 H 4.793008 4.163692 2.853879 2.153876 3.225129 19 H 4.054181 2.662520 2.171831 3.430281 4.591517 6 7 8 9 10 6 C 0.000000 7 H 4.838773 0.000000 8 H 2.160878 5.301651 0.000000 9 H 3.409511 3.405626 2.477543 0.000000 10 C 4.291035 1.101554 4.683037 2.761641 0.000000 11 C 3.811864 2.965592 5.388840 4.664041 2.824450 12 H 2.157769 5.023681 4.308122 4.984254 4.651824 13 H 1.089148 5.911573 2.491802 4.308201 5.379856 14 H 4.089034 4.059360 5.943304 5.575626 3.915093 15 S 5.086093 2.478123 5.840532 4.193945 1.837532 16 O 4.967336 3.603493 5.532403 4.110201 2.651574 17 O 4.745989 3.040586 6.083254 4.980659 2.716996 18 H 4.420280 2.604405 5.860506 4.935186 2.891388 19 H 4.838143 1.730356 4.742560 2.438943 1.107030 11 12 13 14 15 11 C 0.000000 12 H 2.761537 0.000000 13 H 4.688794 2.478474 0.000000 14 H 1.107002 2.467305 4.778063 0.000000 15 S 2.706280 4.903606 6.109741 3.563235 0.000000 16 O 3.521710 5.044881 5.903983 4.206458 1.459410 17 O 1.428990 3.874176 5.665961 1.999973 1.689745 18 H 1.108871 3.471233 5.311765 1.807221 3.099899 19 H 3.920395 5.548525 5.908714 5.000781 2.438922 16 17 18 19 16 O 0.000000 17 O 2.578041 0.000000 18 H 4.214539 2.035647 0.000000 19 H 2.919552 3.693894 3.978194 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778449 -0.936882 -0.187925 2 6 0 1.572634 -1.424125 0.332296 3 6 0 0.509444 -0.542118 0.557835 4 6 0 0.649149 0.831773 0.253155 5 6 0 1.850703 1.301880 -0.287491 6 6 0 2.917107 0.418784 -0.498500 7 1 0 -1.010236 -0.724408 2.086614 8 1 0 3.605589 -1.624861 -0.361007 9 1 0 1.467371 -2.483899 0.549101 10 6 0 -0.820996 -1.018634 1.042085 11 6 0 -0.513689 1.738329 0.510829 12 1 0 1.962833 2.353514 -0.544854 13 1 0 3.851863 0.792179 -0.914494 14 1 0 -0.388098 2.753685 0.088062 15 16 0 -2.092911 -0.368727 -0.113932 16 8 0 -1.776175 -0.915790 -1.429332 17 8 0 -1.731160 1.281527 -0.081716 18 1 0 -0.714280 1.816687 1.598587 19 1 0 -0.886598 -2.123211 1.075577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9284149 0.8037447 0.6712331 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 344.9133272097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.017094 -0.001799 -0.002783 Ang= -2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.750690700804E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-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 -0.001436134 -0.000392154 0.000673283 2 6 0.002209183 0.002159266 -0.000913023 3 6 -0.005544355 0.000272761 0.000163959 4 6 0.002343145 -0.004505463 -0.000636428 5 6 0.000396785 -0.001074155 0.001757453 6 6 -0.000908689 0.000853159 0.000203240 7 1 -0.001863350 0.003983433 -0.001470430 8 1 -0.000005620 0.000412256 -0.000045348 9 1 -0.000398912 -0.000239817 0.000259421 10 6 0.007110103 -0.002931477 -0.000157114 11 6 0.001844748 0.003208081 0.001641844 12 1 -0.000309053 0.000257719 -0.000160750 13 1 -0.000285551 -0.000340091 0.000195246 14 1 0.000097539 0.000160722 -0.001086561 15 16 -0.001895463 -0.000456899 -0.001994018 16 8 -0.000630975 -0.000642678 0.000860426 17 8 -0.001766683 -0.002876959 0.001961545 18 1 0.001167850 0.002312287 0.001085024 19 1 -0.000124569 -0.000159991 -0.002337768 ------------------------------------------------------------------- Cartesian Forces: Max 0.007110103 RMS 0.001934021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004484975 RMS 0.001151474 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.91D-03 DEPred=-2.93D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 2.0182D+00 1.0069D+00 Trust test= 9.94D-01 RLast= 3.36D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01367 0.01510 0.01603 0.01740 0.01853 Eigenvalues --- 0.01926 0.01998 0.02055 0.02080 0.02256 Eigenvalues --- 0.02363 0.04850 0.05565 0.06172 0.07154 Eigenvalues --- 0.07470 0.08168 0.10614 0.11521 0.12346 Eigenvalues --- 0.14532 0.15959 0.15998 0.16000 0.16019 Eigenvalues --- 0.18627 0.20030 0.21975 0.22030 0.23198 Eigenvalues --- 0.23589 0.24628 0.27841 0.34785 0.34819 Eigenvalues --- 0.34876 0.35041 0.35125 0.35397 0.35503 Eigenvalues --- 0.36122 0.36246 0.36941 0.37753 0.41860 Eigenvalues --- 0.44057 0.48622 0.51537 0.52629 0.63310 Eigenvalues --- 1.07174 RFO step: Lambda=-1.14258145D-03 EMin= 1.36699738D-02 Quartic linear search produced a step of 0.04744. Iteration 1 RMS(Cart)= 0.02008581 RMS(Int)= 0.00028565 Iteration 2 RMS(Cart)= 0.00034717 RMS(Int)= 0.00006530 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64698 -0.00184 0.00031 -0.00408 -0.00377 2.64321 R2 2.64123 -0.00080 -0.00007 -0.00318 -0.00326 2.63797 R3 2.05922 -0.00028 0.00006 -0.00063 -0.00057 2.05865 R4 2.64506 -0.00057 -0.00001 -0.00129 -0.00130 2.64376 R5 2.05382 0.00036 -0.00001 0.00083 0.00081 2.05463 R6 2.67242 -0.00231 0.00017 -0.00923 -0.00902 2.66340 R7 2.82300 -0.00448 -0.00134 -0.01744 -0.01877 2.80423 R8 2.64361 -0.00167 -0.00010 -0.00439 -0.00448 2.63913 R9 2.82856 0.00153 0.00041 0.00009 0.00051 2.82907 R10 2.64670 -0.00174 0.00036 -0.00370 -0.00335 2.64334 R11 2.05689 0.00026 0.00004 0.00071 0.00076 2.05765 R12 2.05819 -0.00042 0.00006 -0.00106 -0.00100 2.05719 R13 2.08164 0.00051 -0.00040 0.00027 -0.00013 2.08151 R14 3.47243 0.00050 -0.00253 0.00938 0.00683 3.47927 R15 2.09198 -0.00028 0.00024 0.00005 0.00029 2.09227 R16 2.09193 0.00072 0.00018 0.00135 0.00153 2.09346 R17 2.70040 0.00345 -0.00456 0.02239 0.01782 2.71822 R18 2.09546 0.00147 0.00010 0.00185 0.00195 2.09741 R19 2.75788 -0.00047 -0.00012 -0.00211 -0.00223 2.75565 R20 3.19316 0.00025 0.00294 0.00637 0.00928 3.20244 A1 2.10055 -0.00014 -0.00009 -0.00193 -0.00203 2.09852 A2 2.08611 0.00037 -0.00009 0.00295 0.00286 2.08897 A3 2.09645 -0.00023 0.00018 -0.00100 -0.00081 2.09564 A4 2.08810 0.00047 0.00021 0.00466 0.00487 2.09297 A5 2.09054 0.00016 -0.00023 0.00039 0.00016 2.09069 A6 2.10451 -0.00064 0.00002 -0.00507 -0.00505 2.09946 A7 2.09720 -0.00090 -0.00015 -0.00467 -0.00488 2.09232 A8 2.12670 0.00008 -0.00009 -0.00195 -0.00213 2.12458 A9 2.05750 0.00082 0.00044 0.00771 0.00804 2.06553 A10 2.08815 0.00085 0.00000 0.00214 0.00212 2.09027 A11 2.06527 -0.00006 0.00000 0.00626 0.00618 2.07145 A12 2.12971 -0.00079 0.00006 -0.00826 -0.00826 2.12145 A13 2.09476 -0.00003 0.00016 0.00245 0.00261 2.09736 A14 2.09964 -0.00029 0.00009 -0.00326 -0.00317 2.09647 A15 2.08878 0.00031 -0.00025 0.00081 0.00056 2.08935 A16 2.09735 -0.00026 -0.00012 -0.00269 -0.00283 2.09452 A17 2.09733 -0.00012 0.00024 -0.00018 0.00007 2.09740 A18 2.08846 0.00038 -0.00012 0.00289 0.00277 2.09123 A19 1.95538 -0.00033 0.00099 0.00626 0.00706 1.96245 A20 1.87519 0.00241 0.00093 0.00838 0.00936 1.88454 A21 1.96152 -0.00040 0.00045 0.00518 0.00560 1.96712 A22 1.96401 -0.00271 -0.00172 -0.04194 -0.04374 1.92028 A23 1.80045 0.00246 0.00091 0.03138 0.03192 1.83237 A24 1.90807 -0.00165 -0.00165 -0.01026 -0.01195 1.89612 A25 1.98410 0.00028 -0.00039 -0.00126 -0.00166 1.98244 A26 1.97892 -0.00192 0.00163 -0.00362 -0.00215 1.97677 A27 1.93072 0.00017 -0.00052 0.01341 0.01287 1.94359 A28 1.80442 0.00106 -0.00088 -0.00796 -0.00882 1.79560 A29 1.90746 -0.00058 -0.00076 -0.00414 -0.00492 1.90254 A30 1.84963 0.00109 0.00100 0.00232 0.00333 1.85296 A31 1.85900 -0.00004 0.00065 0.01009 0.01081 1.86981 A32 1.75711 -0.00262 0.00067 -0.01023 -0.00969 1.74742 A33 1.91433 0.00143 -0.00289 0.00896 0.00610 1.92043 A34 2.09728 0.00212 -0.00068 0.01095 0.01009 2.10737 D1 -0.01518 0.00011 0.00043 0.00373 0.00414 -0.01104 D2 3.11713 -0.00024 0.00014 0.00128 0.00141 3.11853 D3 3.13957 0.00019 0.00028 0.00162 0.00189 3.14146 D4 -0.01130 -0.00016 -0.00001 -0.00083 -0.00085 -0.01215 D5 0.00342 0.00028 0.00015 0.00425 0.00439 0.00781 D6 -3.12825 0.00005 0.00005 0.00215 0.00221 -3.12604 D7 3.13177 0.00020 0.00030 0.00640 0.00668 3.13845 D8 0.00010 -0.00002 0.00020 0.00430 0.00450 0.00460 D9 0.00776 -0.00067 -0.00093 -0.01325 -0.01414 -0.00638 D10 3.08387 -0.00043 0.00175 0.00717 0.00887 3.09273 D11 -3.12448 -0.00031 -0.00064 -0.01082 -0.01142 -3.13590 D12 -0.04837 -0.00008 0.00204 0.00961 0.01159 -0.03678 D13 0.01137 0.00083 0.00086 0.01484 0.01565 0.02702 D14 -3.14141 0.00135 0.00286 0.02897 0.03184 -3.10956 D15 -3.06729 0.00063 -0.00168 -0.00445 -0.00623 -3.07352 D16 0.06312 0.00115 0.00031 0.00967 0.00997 0.07308 D17 1.89873 0.00231 -0.00366 0.01667 0.01307 1.91181 D18 -2.21876 0.00036 -0.00454 -0.02626 -0.03091 -2.24966 D19 -0.11912 -0.00033 -0.00570 -0.03029 -0.03611 -0.15523 D20 -1.30691 0.00248 -0.00108 0.03621 0.03528 -1.27163 D21 0.85878 0.00053 -0.00196 -0.00671 -0.00870 0.85008 D22 2.95842 -0.00016 -0.00311 -0.01075 -0.01390 2.94452 D23 -0.02317 -0.00044 -0.00029 -0.00687 -0.00718 -0.03035 D24 3.11983 -0.00017 -0.00038 -0.00757 -0.00797 3.11186 D25 3.13004 -0.00098 -0.00235 -0.02163 -0.02395 3.10609 D26 -0.01015 -0.00071 -0.00244 -0.02233 -0.02474 -0.03489 D27 -2.96780 0.00076 0.00120 0.03187 0.03310 -2.93470 D28 -0.91332 0.00096 0.00096 0.01795 0.01890 -0.89442 D29 1.16169 0.00119 0.00293 0.02790 0.03083 1.19252 D30 0.16233 0.00130 0.00324 0.04642 0.04966 0.21199 D31 2.21681 0.00150 0.00300 0.03250 0.03546 2.25227 D32 -1.99137 0.00173 0.00497 0.04246 0.04740 -1.94397 D33 0.01590 -0.00012 -0.00022 -0.00267 -0.00288 0.01302 D34 -3.13557 0.00010 -0.00012 -0.00060 -0.00072 -3.13629 D35 -3.12708 -0.00039 -0.00013 -0.00198 -0.00210 -3.12918 D36 0.00463 -0.00017 -0.00003 0.00009 0.00006 0.00469 D37 1.05509 0.00073 -0.00136 0.00845 0.00704 1.06213 D38 -0.94186 0.00024 0.00131 -0.00062 0.00069 -0.94117 D39 -3.06765 0.00024 -0.00055 -0.00518 -0.00578 -3.07343 D40 1.21858 -0.00024 0.00212 -0.01425 -0.01213 1.20646 D41 -1.07810 0.00071 -0.00152 0.00310 0.00165 -1.07644 D42 -3.07504 0.00023 0.00115 -0.00598 -0.00470 -3.07974 D43 0.65795 -0.00104 -0.00141 -0.03420 -0.03560 0.62235 D44 2.81434 -0.00108 -0.00153 -0.04321 -0.04474 2.76960 D45 -1.46313 -0.00084 -0.00234 -0.05029 -0.05265 -1.51578 D46 0.21187 -0.00087 0.00025 0.01886 0.01916 0.23103 D47 -1.74291 -0.00012 0.00021 0.00919 0.00947 -1.73344 Item Value Threshold Converged? Maximum Force 0.004485 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.089730 0.001800 NO RMS Displacement 0.020135 0.001200 NO Predicted change in Energy=-5.985506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.678852 -1.044618 -0.156151 2 6 0 1.499988 -1.389498 0.513011 3 6 0 0.477411 -0.445580 0.656563 4 6 0 0.641604 0.852634 0.132994 5 6 0 1.812062 1.179788 -0.555045 6 6 0 2.833856 0.234543 -0.693193 7 1 0 -0.929569 -0.304382 2.288634 8 1 0 3.472760 -1.782512 -0.265680 9 1 0 1.378279 -2.394478 0.909677 10 6 0 -0.813372 -0.785828 1.304774 11 6 0 -0.452370 1.853841 0.338050 12 1 0 1.933292 2.172409 -0.985884 13 1 0 3.745872 0.497273 -1.226378 14 1 0 -0.336107 2.769221 -0.274985 15 16 0 -2.171190 -0.256534 0.179606 16 8 0 -2.011146 -0.998531 -1.065487 17 8 0 -1.748122 1.367739 -0.054094 18 1 0 -0.540922 2.142821 1.406006 19 1 0 -0.919788 -1.870054 1.502215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398729 0.000000 3 C 2.421920 1.399018 0.000000 4 C 2.798848 2.430718 1.409412 0.000000 5 C 2.420418 2.799887 2.427161 1.396568 0.000000 6 C 1.395956 2.423147 2.799507 2.422930 1.398797 7 H 4.421044 3.198915 2.159441 2.907585 4.219694 8 H 1.089392 2.157000 3.407350 3.888236 3.408353 9 H 2.156294 1.087264 2.161905 3.419015 3.887024 10 C 3.794325 2.518519 1.483936 2.484870 3.770342 11 C 4.295328 3.789664 2.500655 1.497077 2.525791 12 H 3.404934 3.888652 3.416297 2.159201 1.088859 13 H 2.159015 3.410187 3.888095 3.407441 2.157808 14 H 4.863072 4.613797 3.444494 2.189902 2.686888 15 S 4.925112 3.856464 2.697835 3.023944 4.297561 16 O 4.777562 3.869441 3.076382 3.449674 4.429734 17 O 5.042617 4.298160 2.957390 2.451760 3.600166 18 H 4.792394 4.176126 2.880709 2.164141 3.210871 19 H 4.047436 2.657965 2.167123 3.424288 4.582234 6 7 8 9 10 6 C 0.000000 7 H 4.831677 0.000000 8 H 2.158583 5.299989 0.000000 9 H 3.405826 3.405317 2.478471 0.000000 10 C 4.281974 1.101486 4.672326 2.747215 0.000000 11 C 3.805899 2.947952 5.384626 4.661142 2.834207 12 H 2.156851 5.005290 4.304655 4.975705 4.641383 13 H 1.088617 5.904042 2.488966 4.304702 5.370269 14 H 4.080215 4.046155 5.935135 5.568333 3.919412 15 S 5.104255 2.447838 5.863537 4.207439 1.841148 16 O 5.013294 3.591904 5.597101 4.163909 2.664215 17 O 4.763098 2.992389 6.101349 4.985731 2.712587 18 H 4.408774 2.630376 5.857680 4.951440 2.943036 19 H 4.831045 1.752107 4.735778 2.430480 1.107183 11 12 13 14 15 11 C 0.000000 12 H 2.746938 0.000000 13 H 4.681126 2.479791 0.000000 14 H 1.107813 2.451884 4.767542 0.000000 15 S 2.726376 4.909674 6.128348 3.567825 0.000000 16 O 3.540582 5.061599 5.950342 4.198405 1.458229 17 O 1.438418 3.881821 5.684711 2.001682 1.694657 18 H 1.109902 3.441474 5.292814 1.805563 3.149402 19 H 3.929524 5.538250 5.900665 5.002200 2.432848 16 17 18 19 16 O 0.000000 17 O 2.586760 0.000000 18 H 4.258864 2.046943 0.000000 19 H 2.922962 3.686671 4.031869 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.789240 -0.937781 -0.181452 2 6 0 1.582152 -1.421281 0.333919 3 6 0 0.511344 -0.545211 0.541578 4 6 0 0.654942 0.823593 0.237934 5 6 0 1.855776 1.292276 -0.299405 6 6 0 2.925478 0.414025 -0.502005 7 1 0 -1.012922 -0.707010 2.062636 8 1 0 3.620679 -1.623236 -0.341559 9 1 0 1.476981 -2.479379 0.560880 10 6 0 -0.805986 -1.024498 1.028397 11 6 0 -0.493910 1.744268 0.509483 12 1 0 1.963442 2.343506 -0.561966 13 1 0 3.860610 0.786475 -0.916607 14 1 0 -0.374840 2.747606 0.055186 15 16 0 -2.102415 -0.370043 -0.103320 16 8 0 -1.821734 -0.902419 -1.431561 17 8 0 -1.735824 1.283672 -0.051361 18 1 0 -0.670790 1.859502 1.599123 19 1 0 -0.878265 -2.129144 1.048101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9365281 0.7973700 0.6664887 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 344.6791634577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000291 -0.002206 0.001108 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.757753308752E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 -0.000433986 -0.001822362 0.000818792 2 6 0.002031322 -0.001096732 -0.000885010 3 6 -0.001439337 -0.000749090 0.000997525 4 6 -0.000355241 0.000203364 0.000492152 5 6 0.001991231 0.001254871 -0.000297283 6 6 0.000172632 0.001711401 -0.000763242 7 1 -0.000288153 0.002078894 0.000174790 8 1 0.000057057 0.000071265 0.000018382 9 1 -0.000153535 -0.000415492 0.000229827 10 6 -0.001331216 -0.002901375 -0.000111100 11 6 -0.003617398 0.001026374 -0.001302322 12 1 0.000027577 0.000348616 -0.000166444 13 1 -0.000030927 -0.000086575 0.000011978 14 1 0.000153780 -0.000083452 -0.000788327 15 16 -0.000197883 0.003074368 -0.002428344 16 8 -0.000072147 -0.000636341 0.000814684 17 8 0.002092026 -0.002888769 0.004155605 18 1 0.000871721 0.000517362 -0.000209554 19 1 0.000522476 0.000393672 -0.000762110 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155605 RMS 0.001347986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002593806 RMS 0.000744989 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 Update second derivatives using D2CorX and points 12 13 14 DE= -7.06D-04 DEPred=-5.99D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 2.0182D+00 4.9813D-01 Trust test= 1.18D+00 RLast= 1.66D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01137 0.01485 0.01597 0.01685 0.01842 Eigenvalues --- 0.01927 0.01999 0.02047 0.02069 0.02229 Eigenvalues --- 0.02365 0.04373 0.05460 0.06576 0.06988 Eigenvalues --- 0.07657 0.08550 0.10563 0.11471 0.12262 Eigenvalues --- 0.14629 0.15885 0.15999 0.16000 0.16014 Eigenvalues --- 0.17904 0.19191 0.21995 0.22163 0.23208 Eigenvalues --- 0.23610 0.24583 0.27924 0.34775 0.34821 Eigenvalues --- 0.34895 0.35089 0.35103 0.35436 0.35857 Eigenvalues --- 0.36000 0.36629 0.37104 0.38037 0.41718 Eigenvalues --- 0.44759 0.51451 0.52387 0.54384 0.65474 Eigenvalues --- 1.07149 RFO step: Lambda=-4.18377776D-04 EMin= 1.13663876D-02 Quartic linear search produced a step of 0.27770. Iteration 1 RMS(Cart)= 0.01868785 RMS(Int)= 0.00030869 Iteration 2 RMS(Cart)= 0.00036135 RMS(Int)= 0.00008475 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64321 0.00004 -0.00105 -0.00015 -0.00118 2.64203 R2 2.63797 0.00228 -0.00091 0.00531 0.00443 2.64240 R3 2.05865 -0.00001 -0.00016 0.00008 -0.00008 2.05857 R4 2.64376 0.00219 -0.00036 0.00536 0.00499 2.64875 R5 2.05463 0.00049 0.00023 0.00178 0.00200 2.05663 R6 2.66340 0.00198 -0.00251 0.00125 -0.00128 2.66213 R7 2.80423 0.00096 -0.00521 0.00273 -0.00244 2.80179 R8 2.63913 0.00199 -0.00124 0.00559 0.00433 2.64346 R9 2.82907 0.00092 0.00014 0.00342 0.00353 2.83260 R10 2.64334 0.00018 -0.00093 0.00015 -0.00077 2.64257 R11 2.05765 0.00039 0.00021 0.00148 0.00169 2.05934 R12 2.05719 -0.00005 -0.00028 -0.00016 -0.00044 2.05675 R13 2.08151 0.00110 -0.00004 0.00575 0.00572 2.08722 R14 3.47927 0.00006 0.00190 -0.00706 -0.00515 3.47411 R15 2.09227 -0.00057 0.00008 -0.00003 0.00005 2.09232 R16 2.09346 0.00038 0.00043 0.00110 0.00153 2.09499 R17 2.71822 -0.00219 0.00495 -0.01341 -0.00847 2.70974 R18 2.09741 -0.00014 0.00054 -0.00141 -0.00087 2.09654 R19 2.75565 -0.00038 -0.00062 0.00009 -0.00053 2.75512 R20 3.20244 -0.00232 0.00258 0.00024 0.00282 3.20526 A1 2.09852 0.00040 -0.00056 0.00037 -0.00019 2.09833 A2 2.08897 -0.00013 0.00079 0.00060 0.00139 2.09037 A3 2.09564 -0.00027 -0.00022 -0.00095 -0.00118 2.09446 A4 2.09297 -0.00016 0.00135 0.00100 0.00232 2.09529 A5 2.09069 0.00020 0.00004 0.00094 0.00099 2.09168 A6 2.09946 -0.00004 -0.00140 -0.00190 -0.00329 2.09617 A7 2.09232 -0.00044 -0.00136 -0.00205 -0.00342 2.08890 A8 2.12458 0.00107 -0.00059 0.00125 0.00077 2.12535 A9 2.06553 -0.00063 0.00223 0.00079 0.00285 2.06838 A10 2.09027 0.00043 0.00059 0.00174 0.00237 2.09264 A11 2.07145 -0.00039 0.00172 0.00514 0.00662 2.07806 A12 2.12145 -0.00004 -0.00229 -0.00689 -0.00903 2.11242 A13 2.09736 -0.00054 0.00072 -0.00080 -0.00012 2.09725 A14 2.09647 0.00026 -0.00088 -0.00012 -0.00099 2.09549 A15 2.08935 0.00028 0.00016 0.00093 0.00110 2.09045 A16 2.09452 0.00031 -0.00079 -0.00014 -0.00092 2.09360 A17 2.09740 -0.00023 0.00002 -0.00067 -0.00065 2.09675 A18 2.09123 -0.00008 0.00077 0.00081 0.00158 2.09281 A19 1.96245 -0.00048 0.00196 -0.01052 -0.00870 1.95374 A20 1.88454 0.00059 0.00260 0.00826 0.01094 1.89548 A21 1.96712 -0.00033 0.00156 -0.00425 -0.00268 1.96444 A22 1.92028 -0.00089 -0.01215 -0.00965 -0.02188 1.89840 A23 1.83237 0.00094 0.00886 0.01322 0.02202 1.85439 A24 1.89612 0.00013 -0.00332 0.00281 -0.00051 1.89562 A25 1.98244 -0.00013 -0.00046 -0.00457 -0.00491 1.97754 A26 1.97677 -0.00053 -0.00060 0.00632 0.00531 1.98208 A27 1.94359 -0.00035 0.00357 -0.00155 0.00206 1.94566 A28 1.79560 0.00068 -0.00245 0.00056 -0.00181 1.79379 A29 1.90254 0.00009 -0.00137 0.00144 0.00005 1.90259 A30 1.85296 0.00034 0.00093 -0.00193 -0.00085 1.85212 A31 1.86981 -0.00038 0.00300 0.00404 0.00715 1.87696 A32 1.74742 -0.00103 -0.00269 -0.00637 -0.00922 1.73820 A33 1.92043 0.00113 0.00170 0.00904 0.01072 1.93115 A34 2.10737 0.00259 0.00280 0.01534 0.01782 2.12520 D1 -0.01104 -0.00004 0.00115 -0.00090 0.00025 -0.01080 D2 3.11853 -0.00008 0.00039 0.00190 0.00232 3.12085 D3 3.14146 -0.00001 0.00052 -0.00293 -0.00242 3.13904 D4 -0.01215 -0.00005 -0.00023 -0.00013 -0.00035 -0.01250 D5 0.00781 0.00006 0.00122 0.00035 0.00156 0.00937 D6 -3.12604 0.00004 0.00061 0.00008 0.00069 -3.12534 D7 3.13845 0.00003 0.00186 0.00240 0.00425 -3.14049 D8 0.00460 0.00001 0.00125 0.00213 0.00338 0.00799 D9 -0.00638 -0.00003 -0.00393 0.00326 -0.00062 -0.00700 D10 3.09273 -0.00020 0.00246 0.00296 0.00547 3.09821 D11 -3.13590 0.00001 -0.00317 0.00043 -0.00273 -3.13863 D12 -0.03678 -0.00017 0.00322 0.00012 0.00337 -0.03342 D13 0.02702 0.00008 0.00435 -0.00507 -0.00078 0.02624 D14 -3.10956 0.00004 0.00884 -0.00346 0.00536 -3.10421 D15 -3.07352 0.00021 -0.00173 -0.00479 -0.00663 -3.08015 D16 0.07308 0.00017 0.00277 -0.00318 -0.00050 0.07258 D17 1.91181 0.00079 0.00363 0.00537 0.00897 1.92078 D18 -2.24966 -0.00022 -0.00858 -0.00776 -0.01648 -2.26614 D19 -0.15523 0.00015 -0.01003 -0.00134 -0.01141 -0.16664 D20 -1.27163 0.00062 0.00980 0.00501 0.01485 -1.25678 D21 0.85008 -0.00039 -0.00242 -0.00813 -0.01060 0.83948 D22 2.94452 -0.00002 -0.00386 -0.00170 -0.00553 2.93898 D23 -0.03035 -0.00006 -0.00199 0.00453 0.00256 -0.02779 D24 3.11186 -0.00005 -0.00221 0.00103 -0.00119 3.11067 D25 3.10609 -0.00002 -0.00665 0.00291 -0.00366 3.10243 D26 -0.03489 -0.00001 -0.00687 -0.00060 -0.00740 -0.04229 D27 -2.93470 0.00064 0.00919 0.02991 0.03913 -2.89557 D28 -0.89442 0.00106 0.00525 0.03189 0.03707 -0.85735 D29 1.19252 0.00089 0.00856 0.03268 0.04118 1.23370 D30 0.21199 0.00059 0.01379 0.03153 0.04531 0.25730 D31 2.25227 0.00102 0.00985 0.03351 0.04325 2.29552 D32 -1.94397 0.00085 0.01316 0.03429 0.04735 -1.89662 D33 0.01302 -0.00001 -0.00080 -0.00222 -0.00301 0.01001 D34 -3.13629 0.00001 -0.00020 -0.00195 -0.00216 -3.13845 D35 -3.12918 -0.00002 -0.00058 0.00127 0.00072 -3.12846 D36 0.00469 0.00000 0.00002 0.00154 0.00157 0.00626 D37 1.06213 0.00070 0.00195 0.01058 0.01260 1.07473 D38 -0.94117 0.00002 0.00019 0.00196 0.00231 -0.93886 D39 -3.07343 -0.00006 -0.00160 -0.00309 -0.00470 -3.07813 D40 1.20646 -0.00074 -0.00337 -0.01171 -0.01499 1.19147 D41 -1.07644 0.00066 0.00046 0.00904 0.00948 -1.06696 D42 -3.07974 -0.00002 -0.00130 0.00042 -0.00081 -3.08055 D43 0.62235 -0.00050 -0.00989 -0.03770 -0.04770 0.57466 D44 2.76960 -0.00050 -0.01242 -0.03942 -0.05196 2.71764 D45 -1.51578 0.00002 -0.01462 -0.03833 -0.05299 -1.56877 D46 0.23103 0.00022 0.00532 0.02086 0.02626 0.25728 D47 -1.73344 0.00074 0.00263 0.01621 0.01894 -1.71450 Item Value Threshold Converged? Maximum Force 0.002594 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.085394 0.001800 NO RMS Displacement 0.018762 0.001200 NO Predicted change in Energy=-2.483699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.685768 -1.043658 -0.151892 2 6 0 1.504411 -1.393146 0.509127 3 6 0 0.474649 -0.452804 0.650522 4 6 0 0.640008 0.846265 0.131276 5 6 0 1.815663 1.180911 -0.548911 6 6 0 2.840566 0.239445 -0.685676 7 1 0 -0.930490 -0.303340 2.276931 8 1 0 3.484075 -1.777362 -0.257073 9 1 0 1.382798 -2.399500 0.905247 10 6 0 -0.814588 -0.798025 1.296218 11 6 0 -0.450140 1.855160 0.332630 12 1 0 1.934417 2.176120 -0.976724 13 1 0 3.754744 0.505178 -1.213169 14 1 0 -0.342869 2.751210 -0.311286 15 16 0 -2.184750 -0.258186 0.195755 16 8 0 -2.056334 -0.991334 -1.057884 17 8 0 -1.753171 1.368442 -0.015767 18 1 0 -0.514841 2.177283 1.392306 19 1 0 -0.918525 -1.884405 1.483004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398103 0.000000 3 C 2.425288 1.401658 0.000000 4 C 2.799487 2.430005 1.408737 0.000000 5 C 2.421450 2.800374 2.430223 1.398859 0.000000 6 C 1.398300 2.424503 2.803961 2.424479 1.398389 7 H 4.418662 3.200242 2.154521 2.896876 4.210670 8 H 1.089347 2.157256 3.410986 3.888823 3.408834 9 H 2.157215 1.088324 2.163156 3.418444 3.888611 10 C 3.796030 2.520205 1.482644 2.485282 3.773448 11 C 4.297886 3.795116 2.506589 1.498945 2.523011 12 H 3.407617 3.890028 3.419078 2.161405 1.089755 13 H 2.160536 3.410856 3.892313 3.409612 2.158215 14 H 4.857887 4.610987 3.443706 2.188772 2.679843 15 S 4.945682 3.872498 2.705012 3.033682 4.316113 16 O 4.828156 3.910995 3.100732 3.472915 4.468788 17 O 5.053804 4.302757 2.953652 2.453895 3.613307 18 H 4.796134 4.195872 2.906319 2.166906 3.192542 19 H 4.046068 2.657140 2.164126 3.422390 4.582644 6 7 8 9 10 6 C 0.000000 7 H 4.826232 0.000000 8 H 2.159933 5.299273 0.000000 9 H 3.408834 3.409796 2.480606 0.000000 10 C 4.285370 1.104511 4.674432 2.747014 0.000000 11 C 3.804764 2.944514 5.387115 4.667942 2.846176 12 H 2.157899 4.994165 4.306897 4.978192 4.644225 13 H 1.088387 5.897959 2.489452 4.307084 5.373468 14 H 4.072271 4.046534 5.929283 5.566659 3.924749 15 S 5.126242 2.430329 5.886299 4.220901 1.838420 16 O 5.062904 3.586342 5.652899 4.202909 2.668539 17 O 4.777639 2.954339 6.114168 4.987981 2.701078 18 H 4.396815 2.666236 5.860972 4.978474 2.991912 19 H 4.831633 1.769246 4.735210 2.428007 1.107210 11 12 13 14 15 11 C 0.000000 12 H 2.739258 0.000000 13 H 4.678996 2.482247 0.000000 14 H 1.108621 2.441222 4.759042 0.000000 15 S 2.737488 4.926265 6.151860 3.564559 0.000000 16 O 3.551890 5.095630 6.002691 4.183301 1.457947 17 O 1.433934 3.895393 5.702292 1.997081 1.696149 18 H 1.109442 3.407516 5.273879 1.805877 3.186195 19 H 3.940443 5.538718 5.900755 5.003976 2.430004 16 17 18 19 16 O 0.000000 17 O 2.597395 0.000000 18 H 4.291826 2.042145 0.000000 19 H 2.923747 3.677494 4.082707 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.798643 -0.944287 -0.178362 2 6 0 1.588264 -1.425983 0.329223 3 6 0 0.513183 -0.549493 0.530746 4 6 0 0.661792 0.818171 0.227513 5 6 0 1.868475 1.287978 -0.301641 6 6 0 2.938428 0.409523 -0.499145 7 1 0 -1.010054 -0.693054 2.047684 8 1 0 3.631958 -1.629112 -0.330932 9 1 0 1.480046 -2.484344 0.558593 10 6 0 -0.803781 -1.027835 1.015542 11 6 0 -0.480594 1.751382 0.493797 12 1 0 1.976578 2.340105 -0.564146 13 1 0 3.876405 0.780071 -0.908386 14 1 0 -0.364338 2.738364 0.002480 15 16 0 -2.112454 -0.366625 -0.093497 16 8 0 -1.864303 -0.894718 -1.429591 17 8 0 -1.734113 1.285308 -0.023534 18 1 0 -0.634408 1.905133 1.581714 19 1 0 -0.876063 -2.132613 1.027907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9422527 0.7910102 0.6607485 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 344.3307154748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000059 -0.001624 0.001615 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.761117434585E-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 -0.000792004 -0.000425998 0.000606182 2 6 0.000977032 -0.000614497 -0.000621760 3 6 0.000768305 -0.000563163 -0.000367740 4 6 0.000114345 0.001296320 0.000414551 5 6 0.001314864 0.000282221 -0.000181435 6 6 -0.000669501 0.000761004 0.000037970 7 1 0.000180043 0.000162256 0.000146615 8 1 -0.000069835 0.000074770 -0.000047307 9 1 -0.000012326 0.000054935 -0.000051119 10 6 -0.001755716 -0.002129017 0.000781616 11 6 -0.001441149 0.000239215 -0.001501957 12 1 0.000052367 -0.000143010 0.000157349 13 1 -0.000026505 -0.000074651 0.000044381 14 1 0.000339496 0.000062310 -0.000547545 15 16 0.000276963 0.004472209 -0.003000583 16 8 0.000409526 -0.000139608 0.001070902 17 8 -0.001126629 -0.004350592 0.002792727 18 1 0.000978824 0.000191668 0.000057055 19 1 0.000481902 0.000843628 0.000210098 ------------------------------------------------------------------- Cartesian Forces: Max 0.004472209 RMS 0.001201320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003811998 RMS 0.000569102 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= -3.36D-04 DEPred=-2.48D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 2.0182D+00 4.5903D-01 Trust test= 1.35D+00 RLast= 1.53D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00699 0.01496 0.01596 0.01673 0.01831 Eigenvalues --- 0.01896 0.02001 0.02027 0.02064 0.02207 Eigenvalues --- 0.02362 0.04266 0.05458 0.06863 0.07358 Eigenvalues --- 0.07604 0.08594 0.10612 0.11456 0.12281 Eigenvalues --- 0.14738 0.15912 0.15999 0.16000 0.16044 Eigenvalues --- 0.17653 0.19554 0.21997 0.22240 0.23389 Eigenvalues --- 0.23929 0.24684 0.28396 0.34799 0.34824 Eigenvalues --- 0.34913 0.35089 0.35158 0.35478 0.35862 Eigenvalues --- 0.35904 0.36661 0.37181 0.38406 0.41700 Eigenvalues --- 0.47318 0.51423 0.53068 0.54032 0.65213 Eigenvalues --- 1.07224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-6.97915797D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63018 -0.63018 Iteration 1 RMS(Cart)= 0.01840769 RMS(Int)= 0.00038110 Iteration 2 RMS(Cart)= 0.00043372 RMS(Int)= 0.00016489 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64203 -0.00084 -0.00075 -0.00344 -0.00415 2.63788 R2 2.64240 0.00052 0.00279 -0.00064 0.00221 2.64462 R3 2.05857 -0.00010 -0.00005 -0.00038 -0.00044 2.05813 R4 2.64875 0.00041 0.00314 -0.00115 0.00197 2.65071 R5 2.05663 -0.00007 0.00126 -0.00036 0.00090 2.05754 R6 2.66213 0.00127 -0.00080 -0.00138 -0.00221 2.65992 R7 2.80179 0.00149 -0.00154 0.00169 0.00024 2.80203 R8 2.64346 0.00050 0.00273 -0.00001 0.00269 2.64615 R9 2.83260 -0.00002 0.00222 -0.00043 0.00173 2.83433 R10 2.64257 -0.00069 -0.00049 -0.00311 -0.00357 2.63900 R11 2.05934 -0.00019 0.00107 -0.00083 0.00023 2.05957 R12 2.05675 -0.00006 -0.00027 -0.00035 -0.00063 2.05613 R13 2.08722 0.00018 0.00360 0.00125 0.00486 2.09208 R14 3.47411 0.00065 -0.00325 0.00204 -0.00120 3.47291 R15 2.09232 -0.00084 0.00003 -0.00249 -0.00246 2.08986 R16 2.09499 0.00040 0.00096 0.00040 0.00137 2.09636 R17 2.70974 0.00017 -0.00534 0.00553 0.00014 2.70989 R18 2.09654 0.00005 -0.00055 -0.00038 -0.00092 2.09562 R19 2.75512 -0.00081 -0.00034 -0.00096 -0.00129 2.75383 R20 3.20526 -0.00381 0.00178 -0.00908 -0.00733 3.19793 A1 2.09833 0.00037 -0.00012 0.00020 0.00010 2.09843 A2 2.09037 -0.00015 0.00088 0.00089 0.00175 2.09212 A3 2.09446 -0.00022 -0.00074 -0.00109 -0.00185 2.09261 A4 2.09529 -0.00030 0.00146 -0.00027 0.00113 2.09642 A5 2.09168 0.00016 0.00063 0.00116 0.00181 2.09350 A6 2.09617 0.00014 -0.00207 -0.00088 -0.00293 2.09325 A7 2.08890 -0.00001 -0.00216 0.00065 -0.00150 2.08740 A8 2.12535 0.00026 0.00049 -0.00203 -0.00128 2.12406 A9 2.06838 -0.00025 0.00180 0.00133 0.00285 2.07124 A10 2.09264 -0.00008 0.00149 -0.00076 0.00082 2.09346 A11 2.07806 -0.00029 0.00417 0.00398 0.00772 2.08578 A12 2.11242 0.00036 -0.00569 -0.00321 -0.00856 2.10386 A13 2.09725 -0.00037 -0.00008 -0.00018 -0.00033 2.09691 A14 2.09549 0.00022 -0.00062 -0.00056 -0.00114 2.09435 A15 2.09045 0.00015 0.00069 0.00074 0.00147 2.09192 A16 2.09360 0.00040 -0.00058 0.00048 -0.00009 2.09352 A17 2.09675 -0.00027 -0.00041 -0.00146 -0.00188 2.09487 A18 2.09281 -0.00013 0.00099 0.00097 0.00196 2.09477 A19 1.95374 -0.00006 -0.00549 -0.00329 -0.00899 1.94475 A20 1.89548 -0.00050 0.00689 -0.00229 0.00474 1.90022 A21 1.96444 -0.00006 -0.00169 -0.00098 -0.00261 1.96183 A22 1.89840 0.00011 -0.01379 0.00029 -0.01363 1.88477 A23 1.85439 -0.00011 0.01388 0.00116 0.01510 1.86950 A24 1.89562 0.00067 -0.00032 0.00550 0.00519 1.90080 A25 1.97754 -0.00023 -0.00309 -0.00219 -0.00502 1.97252 A26 1.98208 -0.00024 0.00335 0.00309 0.00565 1.98774 A27 1.94566 -0.00069 0.00130 -0.00263 -0.00124 1.94441 A28 1.79379 0.00056 -0.00114 0.00200 0.00102 1.79481 A29 1.90259 0.00019 0.00003 0.00199 0.00197 1.90456 A30 1.85212 0.00057 -0.00053 -0.00187 -0.00205 1.85006 A31 1.87696 -0.00078 0.00450 -0.00261 0.00207 1.87903 A32 1.73820 0.00021 -0.00581 -0.00285 -0.00899 1.72921 A33 1.93115 0.00053 0.00676 0.00835 0.01505 1.94621 A34 2.12520 0.00125 0.01123 0.00689 0.01742 2.14262 D1 -0.01080 -0.00004 0.00015 -0.00103 -0.00087 -0.01167 D2 3.12085 0.00000 0.00146 0.00006 0.00158 3.12243 D3 3.13904 -0.00002 -0.00153 -0.00002 -0.00157 3.13746 D4 -0.01250 0.00002 -0.00022 0.00106 0.00087 -0.01163 D5 0.00937 -0.00005 0.00098 -0.00315 -0.00220 0.00717 D6 -3.12534 0.00000 0.00044 -0.00173 -0.00130 -3.12664 D7 -3.14049 -0.00007 0.00268 -0.00414 -0.00147 3.14122 D8 0.00799 -0.00001 0.00213 -0.00272 -0.00057 0.00741 D9 -0.00700 0.00014 -0.00039 0.00644 0.00609 -0.00091 D10 3.09821 0.00003 0.00345 0.00499 0.00857 3.10678 D11 -3.13863 0.00009 -0.00172 0.00534 0.00362 -3.13500 D12 -0.03342 -0.00001 0.00212 0.00389 0.00610 -0.02732 D13 0.02624 -0.00014 -0.00049 -0.00773 -0.00829 0.01795 D14 -3.10421 -0.00030 0.00337 -0.00920 -0.00591 -3.11012 D15 -3.08015 -0.00005 -0.00418 -0.00625 -0.01061 -3.09077 D16 0.07258 -0.00021 -0.00031 -0.00772 -0.00823 0.06436 D17 1.92078 0.00001 0.00566 0.00770 0.01327 1.93405 D18 -2.26614 -0.00022 -0.01038 0.00450 -0.00607 -2.27222 D19 -0.16664 0.00024 -0.00719 0.00922 0.00200 -0.16464 D20 -1.25678 -0.00009 0.00936 0.00626 0.01564 -1.24114 D21 0.83948 -0.00032 -0.00668 0.00305 -0.00371 0.83577 D22 2.93898 0.00014 -0.00349 0.00777 0.00437 2.94335 D23 -0.02779 0.00005 0.00161 0.00360 0.00527 -0.02252 D24 3.11067 0.00005 -0.00075 0.00598 0.00524 3.11591 D25 3.10243 0.00021 -0.00230 0.00514 0.00297 3.10540 D26 -0.04229 0.00021 -0.00467 0.00752 0.00294 -0.03936 D27 -2.89557 0.00029 0.02466 0.02092 0.04563 -2.84994 D28 -0.85735 0.00068 0.02336 0.02414 0.04736 -0.80999 D29 1.23370 0.00075 0.02595 0.02197 0.04777 1.28146 D30 0.25730 0.00013 0.02855 0.01942 0.04797 0.30527 D31 2.29552 0.00052 0.02725 0.02264 0.04970 2.34521 D32 -1.89662 0.00059 0.02984 0.02047 0.05010 -1.84652 D33 0.01001 0.00005 -0.00190 0.00186 -0.00004 0.00997 D34 -3.13845 0.00000 -0.00136 0.00043 -0.00095 -3.13941 D35 -3.12846 0.00006 0.00046 -0.00051 0.00000 -3.12846 D36 0.00626 0.00000 0.00099 -0.00194 -0.00092 0.00535 D37 1.07473 0.00030 0.00794 -0.00228 0.00583 1.08055 D38 -0.93886 -0.00011 0.00145 -0.00937 -0.00757 -0.94643 D39 -3.07813 -0.00001 -0.00296 -0.00751 -0.01046 -3.08859 D40 1.19147 -0.00042 -0.00945 -0.01461 -0.02386 1.16760 D41 -1.06696 0.00027 0.00598 -0.00305 0.00285 -1.06411 D42 -3.08055 -0.00014 -0.00051 -0.01014 -0.01055 -3.09110 D43 0.57466 -0.00037 -0.03006 -0.03355 -0.06383 0.51083 D44 2.71764 -0.00041 -0.03274 -0.03319 -0.06617 2.65147 D45 -1.56877 0.00025 -0.03339 -0.03086 -0.06435 -1.63311 D46 0.25728 0.00059 0.01655 0.02582 0.04248 0.29976 D47 -1.71450 0.00118 0.01194 0.02725 0.03938 -1.67513 Item Value Threshold Converged? Maximum Force 0.003812 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.081756 0.001800 NO RMS Displacement 0.018482 0.001200 NO Predicted change in Energy=-1.682924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.686743 -1.043470 -0.151178 2 6 0 1.503913 -1.397136 0.500275 3 6 0 0.472434 -0.457715 0.645528 4 6 0 0.638481 0.842156 0.131702 5 6 0 1.819696 1.183262 -0.538497 6 6 0 2.844718 0.244674 -0.674865 7 1 0 -0.927738 -0.300350 2.269813 8 1 0 3.486556 -1.774903 -0.258317 9 1 0 1.378860 -2.405992 0.890222 10 6 0 -0.814994 -0.807938 1.292432 11 6 0 -0.449132 1.856939 0.323785 12 1 0 1.939377 2.182183 -0.957629 13 1 0 3.762534 0.512501 -1.194234 14 1 0 -0.353014 2.729446 -0.354549 15 16 0 -2.193725 -0.261886 0.206900 16 8 0 -2.080363 -0.988626 -1.051119 17 8 0 -1.762336 1.364344 0.025074 18 1 0 -0.488155 2.214804 1.372684 19 1 0 -0.912467 -1.894038 1.476606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395907 0.000000 3 C 2.425080 1.402698 0.000000 4 C 2.798389 2.428836 1.407569 0.000000 5 C 2.420769 2.799504 2.431016 1.400282 0.000000 6 C 1.399471 2.423685 2.804375 2.423843 1.396500 7 H 4.413376 3.201114 2.150243 2.886153 4.199536 8 H 1.089117 2.156164 3.411284 3.887498 3.407002 9 H 2.156742 1.088801 2.162699 3.416720 3.888228 10 C 3.794950 2.520317 1.482771 2.486502 3.776079 11 C 4.297868 3.799282 2.512056 1.499861 2.518919 12 H 3.407896 3.889297 3.419224 2.162093 1.089880 13 H 2.160171 3.408730 3.892404 3.409764 2.157436 14 H 4.849369 4.605169 3.440859 2.186634 2.673049 15 S 4.955609 3.879097 2.709086 3.040716 4.330314 16 O 4.851618 3.926925 3.110828 3.484672 4.493366 17 O 5.061909 4.303483 2.949416 2.459262 3.630614 18 H 4.797757 4.216105 2.931525 2.166450 3.169048 19 H 4.040724 2.653116 2.161403 3.420666 4.582044 6 7 8 9 10 6 C 0.000000 7 H 4.816596 0.000000 8 H 2.159667 5.296389 0.000000 9 H 3.409438 3.414292 2.481894 0.000000 10 C 4.286227 1.107082 4.673669 2.743819 0.000000 11 C 3.800808 2.944485 5.386906 4.672792 2.858969 12 H 2.157206 4.979930 4.305964 4.977959 4.646521 13 H 1.088055 5.887190 2.486830 4.306328 5.374089 14 H 4.062288 4.049352 5.919520 5.560716 3.929257 15 S 5.140041 2.420706 5.896715 4.222260 1.837785 16 O 5.091072 3.582019 5.677795 4.212357 2.669464 17 O 4.792548 2.916610 6.122585 4.983073 2.687463 18 H 4.379715 2.706303 5.863126 5.007022 3.041419 19 H 4.829011 1.780239 4.730280 2.419942 1.105908 11 12 13 14 15 11 C 0.000000 12 H 2.729978 0.000000 13 H 4.674401 2.483490 0.000000 14 H 1.109343 2.432748 4.749490 0.000000 15 S 2.747124 4.940864 6.167648 3.556896 0.000000 16 O 3.556476 5.120652 6.034344 4.158486 1.457262 17 O 1.434010 3.916279 5.721585 1.998451 1.692271 18 H 1.108954 3.365165 5.249311 1.807333 3.225216 19 H 3.951393 5.538419 5.897495 5.004270 2.432631 16 17 18 19 16 O 0.000000 17 O 2.606875 0.000000 18 H 4.321100 2.040312 0.000000 19 H 2.927993 3.666915 4.131999 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.801085 -0.950957 -0.175101 2 6 0 1.588289 -1.429105 0.323955 3 6 0 0.513679 -0.549911 0.523437 4 6 0 0.666809 0.815665 0.218469 5 6 0 1.879846 1.284123 -0.301028 6 6 0 2.947339 0.404264 -0.492127 7 1 0 -1.006350 -0.672550 2.039357 8 1 0 3.634056 -1.636467 -0.324799 9 1 0 1.473894 -2.487546 0.552222 10 6 0 -0.803158 -1.026832 1.010363 11 6 0 -0.470053 1.760915 0.470720 12 1 0 1.991399 2.336909 -0.559942 13 1 0 3.889674 0.770808 -0.894014 14 1 0 -0.358209 2.726394 -0.064054 15 16 0 -2.118883 -0.364066 -0.088300 16 8 0 -1.886177 -0.893512 -1.425891 17 8 0 -1.738076 1.282312 0.002275 18 1 0 -0.599254 1.958609 1.554234 19 1 0 -0.872079 -2.130471 1.026594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9476160 0.7876731 0.6572534 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 344.1758217652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001162 -0.000859 0.001221 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.763569242833E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-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 0.000131555 -0.000000610 -0.000013421 2 6 -0.000066064 -0.001123494 0.000284011 3 6 0.000535824 -0.000322746 -0.000898351 4 6 -0.000208331 0.002109153 0.000274494 5 6 0.000536109 0.000500565 -0.000070285 6 6 -0.000122455 0.000021167 -0.000000807 7 1 0.000290772 -0.001262025 -0.000063055 8 1 0.000013893 -0.000087754 -0.000048495 9 1 0.000122531 0.000136599 -0.000141028 10 6 -0.001318291 -0.000662264 0.001233629 11 6 -0.000952137 -0.000842326 -0.001874467 12 1 0.000083009 -0.000227086 0.000121602 13 1 0.000137897 0.000062637 -0.000036168 14 1 0.000161387 -0.000017341 -0.000255723 15 16 0.000673573 0.004389270 -0.002342829 16 8 0.000741921 0.000068712 0.000722734 17 8 -0.001467862 -0.003545971 0.002123993 18 1 0.000620583 0.000068982 0.000200803 19 1 0.000086086 0.000734531 0.000783363 ------------------------------------------------------------------- Cartesian Forces: Max 0.004389270 RMS 0.001072523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003827718 RMS 0.000571258 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= -2.45D-04 DEPred=-1.68D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 2.0182D+00 5.4752D-01 Trust test= 1.46D+00 RLast= 1.83D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.01524 0.01586 0.01649 0.01834 Eigenvalues --- 0.01872 0.02002 0.02024 0.02065 0.02207 Eigenvalues --- 0.02362 0.04386 0.05567 0.06718 0.07500 Eigenvalues --- 0.08198 0.08394 0.10698 0.11528 0.12340 Eigenvalues --- 0.14258 0.15964 0.15999 0.16000 0.16065 Eigenvalues --- 0.18129 0.21155 0.22001 0.22395 0.23409 Eigenvalues --- 0.24160 0.25437 0.28489 0.34816 0.34827 Eigenvalues --- 0.34946 0.35105 0.35162 0.35440 0.35724 Eigenvalues --- 0.35897 0.36670 0.37285 0.38527 0.41677 Eigenvalues --- 0.48253 0.50592 0.51620 0.54683 0.64926 Eigenvalues --- 1.07081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-6.30500281D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.04963 -1.16933 0.11970 Iteration 1 RMS(Cart)= 0.02361520 RMS(Int)= 0.00071912 Iteration 2 RMS(Cart)= 0.00079788 RMS(Int)= 0.00032825 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00032825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63788 0.00025 -0.00421 0.00126 -0.00289 2.63500 R2 2.64462 0.00037 0.00179 0.00191 0.00382 2.64843 R3 2.05813 0.00007 -0.00045 0.00056 0.00011 2.05825 R4 2.65071 0.00060 0.00147 0.00295 0.00437 2.65508 R5 2.05754 -0.00019 0.00071 0.00001 0.00071 2.05825 R6 2.65992 0.00137 -0.00216 0.00106 -0.00112 2.65880 R7 2.80203 0.00137 0.00055 0.00098 0.00173 2.80376 R8 2.64615 0.00050 0.00230 0.00230 0.00454 2.65069 R9 2.83433 -0.00041 0.00139 0.00010 0.00140 2.83573 R10 2.63900 0.00022 -0.00365 0.00098 -0.00263 2.63638 R11 2.05957 -0.00025 0.00004 -0.00013 -0.00009 2.05949 R12 2.05613 0.00015 -0.00061 0.00067 0.00006 2.05619 R13 2.09208 -0.00066 0.00441 -0.00113 0.00328 2.09536 R14 3.47291 0.00053 -0.00064 -0.00044 -0.00103 3.47188 R15 2.08986 -0.00060 -0.00259 -0.00098 -0.00357 2.08629 R16 2.09636 0.00016 0.00125 0.00012 0.00137 2.09772 R17 2.70989 -0.00006 0.00116 -0.00164 -0.00064 2.70925 R18 2.09562 0.00019 -0.00086 0.00057 -0.00029 2.09533 R19 2.75383 -0.00060 -0.00129 -0.00048 -0.00177 2.75206 R20 3.19793 -0.00383 -0.00803 -0.00578 -0.01391 3.18402 A1 2.09843 0.00018 0.00013 -0.00039 -0.00022 2.09821 A2 2.09212 -0.00012 0.00167 0.00049 0.00214 2.09426 A3 2.09261 -0.00006 -0.00180 -0.00009 -0.00191 2.09069 A4 2.09642 -0.00031 0.00091 -0.00024 0.00055 2.09697 A5 2.09350 0.00003 0.00178 -0.00009 0.00176 2.09525 A6 2.09325 0.00029 -0.00268 0.00032 -0.00230 2.09095 A7 2.08740 0.00021 -0.00116 0.00091 -0.00025 2.08715 A8 2.12406 -0.00015 -0.00144 -0.00175 -0.00271 2.12136 A9 2.07124 -0.00006 0.00265 0.00089 0.00307 2.07430 A10 2.09346 -0.00030 0.00057 -0.00133 -0.00062 2.09284 A11 2.08578 -0.00031 0.00731 0.00261 0.00914 2.09492 A12 2.10386 0.00061 -0.00790 -0.00127 -0.00853 2.09533 A13 2.09691 -0.00008 -0.00034 0.00088 0.00038 2.09729 A14 2.09435 0.00014 -0.00108 -0.00036 -0.00136 2.09299 A15 2.09192 -0.00005 0.00141 -0.00052 0.00097 2.09289 A16 2.09352 0.00031 0.00002 0.00024 0.00028 2.09380 A17 2.09487 -0.00014 -0.00189 -0.00032 -0.00223 2.09265 A18 2.09477 -0.00017 0.00187 0.00009 0.00195 2.09672 A19 1.94475 0.00046 -0.00840 0.00169 -0.00709 1.93766 A20 1.90022 -0.00124 0.00367 -0.00406 -0.00018 1.90004 A21 1.96183 0.00026 -0.00242 0.00208 -0.00018 1.96166 A22 1.88477 0.00056 -0.01168 0.00351 -0.00838 1.87639 A23 1.86950 -0.00082 0.01322 -0.00494 0.00835 1.87784 A24 1.90080 0.00083 0.00550 0.00188 0.00739 1.90820 A25 1.97252 -0.00014 -0.00468 -0.00153 -0.00576 1.96676 A26 1.98774 0.00011 0.00530 0.00568 0.00944 1.99718 A27 1.94441 -0.00057 -0.00155 -0.00202 -0.00335 1.94106 A28 1.79481 0.00015 0.00128 0.00009 0.00174 1.79655 A29 1.90456 0.00016 0.00206 0.00044 0.00238 1.90694 A30 1.85006 0.00038 -0.00205 -0.00264 -0.00403 1.84603 A31 1.87903 -0.00089 0.00132 -0.00240 -0.00075 1.87829 A32 1.72921 0.00103 -0.00833 -0.00074 -0.00986 1.71935 A33 1.94621 0.00003 0.01452 0.00158 0.01601 1.96221 A34 2.14262 0.00031 0.01615 0.00217 0.01659 2.15921 D1 -0.01167 -0.00001 -0.00094 0.00189 0.00096 -0.01070 D2 3.12243 0.00007 0.00138 0.00076 0.00223 3.12466 D3 3.13746 -0.00003 -0.00136 0.00103 -0.00036 3.13710 D4 -0.01163 0.00005 0.00096 -0.00010 0.00090 -0.01073 D5 0.00717 -0.00010 -0.00249 -0.00159 -0.00412 0.00304 D6 -3.12664 -0.00003 -0.00144 -0.00256 -0.00402 -3.13066 D7 3.14122 -0.00008 -0.00206 -0.00072 -0.00278 3.13844 D8 0.00741 -0.00001 -0.00101 -0.00169 -0.00268 0.00474 D9 -0.00091 0.00019 0.00647 0.00029 0.00683 0.00592 D10 3.10678 0.00016 0.00834 0.00237 0.01091 3.11769 D11 -3.13500 0.00011 0.00413 0.00142 0.00555 -3.12946 D12 -0.02732 0.00008 0.00600 0.00350 0.00963 -0.01768 D13 0.01795 -0.00025 -0.00861 -0.00279 -0.01149 0.00645 D14 -3.11012 -0.00048 -0.00685 -0.00356 -0.01058 -3.12070 D15 -3.09077 -0.00023 -0.01034 -0.00475 -0.01536 -3.10613 D16 0.06436 -0.00046 -0.00858 -0.00553 -0.01445 0.04991 D17 1.93405 -0.00051 0.01286 -0.00391 0.00884 1.94290 D18 -2.27222 -0.00033 -0.00440 -0.00114 -0.00583 -2.27805 D19 -0.16464 0.00004 0.00347 -0.00020 0.00325 -0.16139 D20 -1.24114 -0.00053 0.01464 -0.00185 0.01284 -1.22830 D21 0.83577 -0.00035 -0.00262 0.00093 -0.00183 0.83394 D22 2.94335 0.00002 0.00525 0.00186 0.00725 2.95060 D23 -0.02252 0.00014 0.00523 0.00309 0.00840 -0.01412 D24 3.11591 0.00005 0.00564 0.00136 0.00701 3.12292 D25 3.10540 0.00037 0.00355 0.00391 0.00763 3.11303 D26 -0.03936 0.00027 0.00397 0.00217 0.00624 -0.03312 D27 -2.84994 0.00014 0.04321 0.01839 0.06173 -2.78820 D28 -0.80999 0.00030 0.04527 0.02140 0.06649 -0.74350 D29 1.28146 0.00046 0.04521 0.02050 0.06542 1.34688 D30 0.30527 -0.00009 0.04492 0.01761 0.06258 0.36785 D31 2.34521 0.00008 0.04699 0.02062 0.06734 2.41255 D32 -1.84652 0.00024 0.04692 0.01972 0.06627 -1.78025 D33 0.00997 0.00004 0.00032 -0.00090 -0.00058 0.00939 D34 -3.13941 -0.00003 -0.00074 0.00007 -0.00070 -3.14011 D35 -3.12846 0.00014 -0.00009 0.00083 0.00081 -3.12765 D36 0.00535 0.00006 -0.00115 0.00180 0.00069 0.00603 D37 1.08055 -0.00009 0.00461 -0.01143 -0.00653 1.07403 D38 -0.94643 -0.00027 -0.00822 -0.01205 -0.01963 -0.96606 D39 -3.08859 0.00007 -0.01042 -0.00967 -0.02009 -3.10868 D40 1.16760 -0.00012 -0.02325 -0.01029 -0.03319 1.13442 D41 -1.06411 -0.00015 0.00185 -0.01262 -0.01087 -1.07499 D42 -3.09110 -0.00034 -0.01098 -0.01324 -0.02397 -3.11508 D43 0.51083 -0.00022 -0.06129 -0.03591 -0.09757 0.41326 D44 2.65147 -0.00023 -0.06324 -0.03458 -0.09819 2.55328 D45 -1.63311 0.00015 -0.06120 -0.03506 -0.09637 -1.72948 D46 0.29976 0.00084 0.04144 0.03075 0.07231 0.37207 D47 -1.67513 0.00132 0.03906 0.03327 0.07268 -1.60245 Item Value Threshold Converged? Maximum Force 0.003828 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.109719 0.001800 NO RMS Displacement 0.023684 0.001200 NO Predicted change in Energy=-1.613051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.686695 -1.045111 -0.152250 2 6 0 1.501916 -1.403253 0.489878 3 6 0 0.468726 -0.463057 0.640224 4 6 0 0.634770 0.838636 0.132673 5 6 0 1.823815 1.186509 -0.525111 6 6 0 2.848804 0.250101 -0.662470 7 1 0 -0.923721 -0.303220 2.267043 8 1 0 3.487636 -1.774755 -0.263700 9 1 0 1.372701 -2.415215 0.871382 10 6 0 -0.816003 -0.819037 1.291436 11 6 0 -0.451351 1.858556 0.311304 12 1 0 1.945628 2.189502 -0.933651 13 1 0 3.771490 0.520952 -1.171612 14 1 0 -0.373703 2.697716 -0.411211 15 16 0 -2.199904 -0.265031 0.217495 16 8 0 -2.086674 -0.975253 -1.048857 17 8 0 -1.776100 1.360164 0.083135 18 1 0 -0.455440 2.263766 1.343401 19 1 0 -0.907893 -1.903714 1.475526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394380 0.000000 3 C 2.426147 1.405010 0.000000 4 C 2.800014 2.430144 1.406977 0.000000 5 C 2.421512 2.800123 2.432147 1.402684 0.000000 6 C 1.401491 2.423962 2.805419 2.424989 1.395110 7 H 4.408910 3.201890 2.147323 2.878935 4.190987 8 H 1.089177 2.156149 3.413422 3.889186 3.406717 9 H 2.156753 1.089178 2.163683 3.417276 3.889230 10 C 3.795291 2.521220 1.483687 2.489046 3.780303 11 C 4.300406 3.806118 2.518852 1.500601 2.515475 12 H 3.409178 3.889885 3.419707 2.163385 1.089834 13 H 2.160656 3.407944 3.893491 3.411905 2.157399 14 H 4.841679 4.598680 3.435941 2.183806 2.669420 15 S 4.962266 3.882424 2.709151 3.043132 4.341514 16 O 4.857349 3.927960 3.105705 3.477422 4.498828 17 O 5.075164 4.306658 2.945119 2.467132 3.655066 18 H 4.801942 4.243438 2.963799 2.164582 3.137964 19 H 4.038306 2.651253 2.160625 3.421045 4.584131 6 7 8 9 10 6 C 0.000000 7 H 4.808342 0.000000 8 H 2.160361 5.294350 0.000000 9 H 3.411083 3.417886 2.484260 0.000000 10 C 4.288544 1.108819 4.674735 2.741287 0.000000 11 C 3.798208 2.953189 5.389544 4.680381 2.874566 12 H 2.156512 4.969031 4.306037 4.978936 4.650691 13 H 1.088088 5.877807 2.484984 4.306865 5.376548 14 H 4.054443 4.059703 5.910558 5.553110 3.932199 15 S 5.150646 2.414695 5.904145 4.220707 1.837241 16 O 5.099974 3.577608 5.685825 4.210473 2.667579 17 O 4.814344 2.874518 6.136361 4.978932 2.670336 18 H 4.358485 2.767999 5.868583 5.045569 3.104252 19 H 4.829360 1.785589 4.728870 2.414070 1.104018 11 12 13 14 15 11 C 0.000000 12 H 2.721203 0.000000 13 H 4.671253 2.484845 0.000000 14 H 1.110066 2.431157 4.743325 0.000000 15 S 2.752428 4.953312 6.181014 3.536686 0.000000 16 O 3.543274 5.127222 6.047461 4.102629 1.456326 17 O 1.433672 3.946253 5.749297 2.000035 1.684909 18 H 1.108799 3.309926 5.218202 1.809325 3.271946 19 H 3.964658 5.540861 5.897709 5.001829 2.436641 16 17 18 19 16 O 0.000000 17 O 2.613816 0.000000 18 H 4.344544 2.036887 0.000000 19 H 2.936677 3.653140 4.194050 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.804192 -0.953693 -0.170821 2 6 0 1.588810 -1.431408 0.317983 3 6 0 0.512301 -0.550355 0.515288 4 6 0 0.666640 0.814369 0.209853 5 6 0 1.887843 1.284270 -0.295498 6 6 0 2.955057 0.404893 -0.480112 7 1 0 -1.003907 -0.661470 2.031785 8 1 0 3.638359 -1.638206 -0.318852 9 1 0 1.469681 -2.490512 0.542519 10 6 0 -0.803441 -1.029913 1.005362 11 6 0 -0.467767 1.768849 0.441997 12 1 0 2.001976 2.338153 -0.548564 13 1 0 3.902565 0.770243 -0.870859 14 1 0 -0.367752 2.704186 -0.147402 15 16 0 -2.122442 -0.365936 -0.087717 16 8 0 -1.887185 -0.885151 -1.427849 17 8 0 -1.751676 1.272620 0.041059 18 1 0 -0.565038 2.022592 1.516980 19 1 0 -0.867734 -2.131828 1.027877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535527 0.7857101 0.6550256 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 344.0995166747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000150 -0.000050 0.000110 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766092000920E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-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 0.000456452 0.000959973 -0.000463689 2 6 -0.001158097 -0.000448678 0.000701067 3 6 0.000914640 -0.000434457 -0.001159440 4 6 0.000169906 0.001856930 -0.000101608 5 6 -0.000503934 0.000014236 0.000212859 6 6 -0.000063568 -0.000956088 0.000371512 7 1 0.000322070 -0.002120950 -0.000188945 8 1 -0.000087496 -0.000094375 -0.000016354 9 1 0.000210758 0.000321869 -0.000200722 10 6 -0.000345254 0.000810210 0.001225349 11 6 0.000064852 -0.001270754 -0.002035702 12 1 0.000098323 -0.000268153 0.000101270 13 1 0.000067685 0.000135150 -0.000032675 14 1 0.000121037 -0.000013977 0.000042686 15 16 0.000553403 0.003392028 -0.001108826 16 8 0.000877998 -0.000034534 -0.000118047 17 8 -0.001625499 -0.002178746 0.001458476 18 1 0.000154991 0.000030717 0.000301013 19 1 -0.000228268 0.000299601 0.001011778 ------------------------------------------------------------------- Cartesian Forces: Max 0.003392028 RMS 0.000919880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002787812 RMS 0.000520690 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= -2.52D-04 DEPred=-1.61D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 2.0182D+00 7.9411D-01 Trust test= 1.56D+00 RLast= 2.65D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.01547 0.01573 0.01632 0.01850 Eigenvalues --- 0.01863 0.02005 0.02044 0.02068 0.02225 Eigenvalues --- 0.02362 0.04454 0.05678 0.06569 0.07412 Eigenvalues --- 0.08230 0.08761 0.10764 0.11602 0.12473 Eigenvalues --- 0.13924 0.15992 0.16000 0.16002 0.16072 Eigenvalues --- 0.18408 0.21853 0.22012 0.22670 0.23481 Eigenvalues --- 0.24259 0.26436 0.28191 0.34812 0.34829 Eigenvalues --- 0.34937 0.35116 0.35179 0.35596 0.35874 Eigenvalues --- 0.36133 0.36708 0.37833 0.38747 0.41645 Eigenvalues --- 0.46897 0.50664 0.51621 0.56031 0.61990 Eigenvalues --- 1.07272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-5.55820232D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.55554 -1.78322 -0.18003 0.40770 Iteration 1 RMS(Cart)= 0.03488365 RMS(Int)= 0.00160212 Iteration 2 RMS(Cart)= 0.00180131 RMS(Int)= 0.00065190 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00065190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 0.00033 -0.00306 0.00015 -0.00279 2.63221 R2 2.64843 -0.00076 0.00363 -0.00272 0.00111 2.64955 R3 2.05825 0.00000 0.00031 -0.00042 -0.00011 2.05814 R4 2.65508 -0.00060 0.00432 -0.00305 0.00118 2.65627 R5 2.05825 -0.00039 0.00009 -0.00065 -0.00057 2.05768 R6 2.65880 0.00070 -0.00072 0.00014 -0.00054 2.65826 R7 2.80376 0.00070 0.00363 -0.00111 0.00294 2.80670 R8 2.65069 -0.00049 0.00468 -0.00208 0.00248 2.65317 R9 2.83573 -0.00068 0.00034 0.00088 0.00105 2.83677 R10 2.63638 0.00019 -0.00296 -0.00006 -0.00294 2.63343 R11 2.05949 -0.00027 -0.00088 0.00015 -0.00073 2.05876 R12 2.05619 0.00011 0.00042 -0.00020 0.00022 2.05641 R13 2.09536 -0.00118 0.00167 -0.00170 -0.00003 2.09534 R14 3.47188 0.00047 0.00078 -0.00005 0.00102 3.47290 R15 2.08629 -0.00011 -0.00502 0.00115 -0.00387 2.08242 R16 2.09772 -0.00003 0.00119 0.00032 0.00152 2.09924 R17 2.70925 0.00011 0.00243 -0.00461 -0.00268 2.70656 R18 2.09533 0.00029 0.00011 0.00098 0.00108 2.09641 R19 2.75206 0.00019 -0.00224 0.00099 -0.00125 2.75080 R20 3.18402 -0.00279 -0.02112 -0.00053 -0.02197 3.16205 A1 2.09821 0.00005 -0.00029 -0.00018 -0.00038 2.09783 A2 2.09426 -0.00013 0.00236 -0.00060 0.00172 2.09598 A3 2.09069 0.00008 -0.00207 0.00077 -0.00134 2.08935 A4 2.09697 -0.00020 -0.00035 0.00047 -0.00008 2.09688 A5 2.09525 -0.00009 0.00192 -0.00067 0.00135 2.09660 A6 2.09095 0.00029 -0.00156 0.00020 -0.00126 2.08969 A7 2.08715 0.00028 0.00135 0.00003 0.00135 2.08851 A8 2.12136 -0.00053 -0.00423 -0.00254 -0.00598 2.11538 A9 2.07430 0.00025 0.00296 0.00252 0.00471 2.07901 A10 2.09284 -0.00037 -0.00211 -0.00064 -0.00250 2.09034 A11 2.09492 -0.00013 0.00976 0.00371 0.01212 2.10704 A12 2.09533 0.00050 -0.00764 -0.00306 -0.00959 2.08575 A13 2.09729 0.00008 0.00072 0.00060 0.00104 2.09833 A14 2.09299 0.00008 -0.00145 0.00028 -0.00103 2.09196 A15 2.09289 -0.00017 0.00073 -0.00088 -0.00001 2.09288 A16 2.09380 0.00015 0.00083 -0.00031 0.00056 2.09435 A17 2.09265 0.00003 -0.00277 0.00104 -0.00175 2.09089 A18 2.09672 -0.00018 0.00194 -0.00073 0.00119 2.09790 A19 1.93766 0.00074 -0.00543 0.00335 -0.00245 1.93521 A20 1.90004 -0.00151 -0.00582 -0.00178 -0.00751 1.89253 A21 1.96166 0.00044 0.00141 0.00168 0.00347 1.96513 A22 1.87639 0.00081 -0.00101 0.00147 0.00027 1.87666 A23 1.87784 -0.00116 0.00057 -0.00420 -0.00369 1.87416 A24 1.90820 0.00074 0.01053 -0.00054 0.01009 1.91828 A25 1.96676 -0.00004 -0.00581 -0.00218 -0.00735 1.95941 A26 1.99718 0.00024 0.01123 0.00531 0.01357 2.01075 A27 1.94106 -0.00031 -0.00578 -0.00065 -0.00580 1.93526 A28 1.79655 -0.00003 0.00322 0.00193 0.00614 1.80269 A29 1.90694 0.00007 0.00323 -0.00147 0.00153 1.90846 A30 1.84603 0.00011 -0.00546 -0.00300 -0.00749 1.83854 A31 1.87829 -0.00078 -0.00455 0.00002 -0.00399 1.87430 A32 1.71935 0.00130 -0.00954 -0.00106 -0.01270 1.70665 A33 1.96221 -0.00035 0.01710 -0.00159 0.01556 1.97777 A34 2.15921 -0.00048 0.01457 0.00132 0.01168 2.17089 D1 -0.01070 -0.00001 0.00159 -0.00087 0.00074 -0.00997 D2 3.12466 0.00010 0.00216 0.00024 0.00244 3.12709 D3 3.13710 -0.00003 0.00078 0.00029 0.00106 3.13816 D4 -0.01073 0.00008 0.00135 0.00140 0.00277 -0.00796 D5 0.00304 -0.00011 -0.00655 0.00041 -0.00616 -0.00311 D6 -3.13066 -0.00003 -0.00624 0.00110 -0.00515 -3.13580 D7 3.13844 -0.00009 -0.00572 -0.00075 -0.00647 3.13197 D8 0.00474 0.00000 -0.00541 -0.00006 -0.00546 -0.00072 D9 0.00592 0.00019 0.00948 -0.00092 0.00861 0.01452 D10 3.11769 0.00021 0.01280 -0.00070 0.01219 3.12988 D11 -3.12946 0.00008 0.00891 -0.00202 0.00690 -3.12256 D12 -0.01768 0.00011 0.01223 -0.00180 0.01048 -0.00720 D13 0.00645 -0.00025 -0.01567 0.00315 -0.01254 -0.00609 D14 -3.12070 -0.00046 -0.01730 0.00226 -0.01533 -3.13603 D15 -3.10613 -0.00026 -0.01877 0.00302 -0.01587 -3.12199 D16 0.04991 -0.00047 -0.02040 0.00213 -0.01865 0.03125 D17 1.94290 -0.00081 0.00707 -0.01094 -0.00388 1.93901 D18 -2.27805 -0.00031 -0.00097 -0.00826 -0.00960 -2.28765 D19 -0.16139 -0.00014 0.00925 -0.00908 0.00019 -0.16120 D20 -1.22830 -0.00078 0.01036 -0.01076 -0.00037 -1.22867 D21 0.83394 -0.00029 0.00231 -0.00808 -0.00609 0.82785 D22 2.95060 -0.00011 0.01253 -0.00890 0.00370 2.95429 D23 -0.01412 0.00013 0.01082 -0.00362 0.00719 -0.00693 D24 3.12292 0.00004 0.01020 -0.00209 0.00806 3.13098 D25 3.11303 0.00034 0.01268 -0.00268 0.01012 3.12315 D26 -0.03312 0.00025 0.01205 -0.00114 0.01100 -0.02212 D27 -2.78820 -0.00006 0.06968 0.01709 0.08727 -2.70093 D28 -0.74350 0.00003 0.07753 0.02176 0.09949 -0.64401 D29 1.34688 0.00011 0.07410 0.02110 0.09491 1.44180 D30 0.36785 -0.00027 0.06795 0.01617 0.08443 0.45228 D31 2.41255 -0.00017 0.07580 0.02084 0.09666 2.50921 D32 -1.78025 -0.00010 0.07237 0.02019 0.09207 -1.68818 D33 0.00939 0.00006 0.00034 0.00184 0.00218 0.01157 D34 -3.14011 -0.00003 0.00001 0.00116 0.00115 -3.13896 D35 -3.12765 0.00014 0.00097 0.00031 0.00131 -3.12634 D36 0.00603 0.00006 0.00064 -0.00038 0.00028 0.00631 D37 1.07403 -0.00038 -0.01662 -0.01043 -0.02668 1.04735 D38 -0.96606 -0.00030 -0.02975 -0.00824 -0.03703 -1.00309 D39 -3.10868 0.00012 -0.02695 -0.00657 -0.03368 3.14083 D40 1.13442 0.00020 -0.04008 -0.00438 -0.04403 1.09039 D41 -1.07499 -0.00042 -0.02143 -0.01102 -0.03255 -1.10753 D42 -3.11508 -0.00034 -0.03456 -0.00882 -0.04289 3.12521 D43 0.41326 -0.00021 -0.11779 -0.04302 -0.16107 0.25219 D44 2.55328 -0.00015 -0.11649 -0.04139 -0.15812 2.39516 D45 -1.72948 -0.00005 -0.11365 -0.04337 -0.15678 -1.88626 D46 0.37207 0.00086 0.09210 0.03460 0.12661 0.49868 D47 -1.60245 0.00119 0.09637 0.03566 0.13253 -1.46992 Item Value Threshold Converged? Maximum Force 0.002788 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.173645 0.001800 NO RMS Displacement 0.034878 0.001200 NO Predicted change in Energy=-1.156786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.684152 -1.046365 -0.152193 2 6 0 1.497369 -1.409530 0.480134 3 6 0 0.464151 -0.469295 0.635799 4 6 0 0.628124 0.834676 0.134255 5 6 0 1.824110 1.188235 -0.510584 6 6 0 2.849889 0.254908 -0.647217 7 1 0 -0.917660 -0.325538 2.272622 8 1 0 3.485406 -1.774660 -0.269507 9 1 0 1.364646 -2.424251 0.852129 10 6 0 -0.816520 -0.835129 1.293064 11 6 0 -0.456905 1.859761 0.293572 12 1 0 1.948854 2.194769 -0.908366 13 1 0 3.777654 0.530101 -1.144921 14 1 0 -0.409995 2.647346 -0.488439 15 16 0 -2.200551 -0.264685 0.227000 16 8 0 -2.064355 -0.934504 -1.058202 17 8 0 -1.792896 1.357349 0.175024 18 1 0 -0.409324 2.333475 1.295589 19 1 0 -0.904760 -1.918410 1.474876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392903 0.000000 3 C 2.425355 1.405637 0.000000 4 C 2.801360 2.431395 1.406690 0.000000 5 C 2.421065 2.799405 2.431274 1.403995 0.000000 6 C 1.402080 2.422929 2.803988 2.425504 1.393554 7 H 4.401405 3.196939 2.146918 2.882388 4.189874 8 H 1.089121 2.155823 3.413435 3.890465 3.405403 9 H 2.155998 1.088877 2.163224 3.417369 3.888207 10 C 3.793164 2.518904 1.485244 2.493609 3.784187 11 C 4.302385 3.813432 2.527838 1.501156 2.510107 12 H 3.408433 3.888798 3.418484 2.163617 1.089450 13 H 2.160209 3.406269 3.892179 3.413003 2.156817 14 H 4.830146 4.586329 3.426586 2.179727 2.668467 15 S 4.961364 3.879351 2.703630 3.036215 4.341993 16 O 4.835461 3.908709 3.078863 3.435316 4.463862 17 O 5.092040 4.309822 2.939933 2.477133 3.685294 18 H 4.805100 4.279081 3.008954 2.161341 3.092258 19 H 4.035853 2.649282 2.162845 3.424395 4.586941 6 7 8 9 10 6 C 0.000000 7 H 4.801750 0.000000 8 H 2.160021 5.286716 0.000000 9 H 3.410554 3.410471 2.485490 0.000000 10 C 4.288989 1.108804 4.672357 2.734450 0.000000 11 C 3.794143 2.984036 5.391464 4.688581 2.896677 12 H 2.154791 4.968655 4.304126 4.977548 4.655520 13 H 1.088204 5.870067 2.482676 4.305695 5.377179 14 H 4.046704 4.088914 5.897136 5.537830 3.932765 15 S 5.151813 2.415385 5.903952 4.214871 1.837781 16 O 5.072810 3.574932 5.668135 4.198423 2.663723 17 O 4.842201 2.828085 6.153663 4.972830 2.647694 18 H 4.326362 2.878081 5.873263 5.097017 3.194662 19 H 4.829491 1.781517 4.726214 2.407050 1.101971 11 12 13 14 15 11 C 0.000000 12 H 2.710085 0.000000 13 H 4.665698 2.484267 0.000000 14 H 1.110869 2.438306 4.738153 0.000000 15 S 2.749183 4.955354 6.184883 3.492544 0.000000 16 O 3.495584 5.091232 6.023425 3.986375 1.455662 17 O 1.432252 3.984433 5.784256 2.004168 1.673284 18 H 1.109373 3.230737 5.170980 1.811428 3.331789 19 H 3.983796 5.544475 5.897757 4.994549 2.443579 16 17 18 19 16 O 0.000000 17 O 2.616702 0.000000 18 H 4.354210 2.030458 0.000000 19 H 2.954525 3.634419 4.284405 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.807586 -0.945683 -0.164072 2 6 0 1.590750 -1.430076 0.310114 3 6 0 0.509722 -0.553092 0.505286 4 6 0 0.657848 0.812653 0.202671 5 6 0 1.885247 1.289573 -0.284404 6 6 0 2.957064 0.416533 -0.460473 7 1 0 -1.002410 -0.682355 2.023839 8 1 0 3.645610 -1.625412 -0.311952 9 1 0 1.471831 -2.490464 0.527113 10 6 0 -0.802489 -1.046502 0.995795 11 6 0 -0.478647 1.771508 0.408692 12 1 0 1.998610 2.345222 -0.528648 13 1 0 3.908959 0.787059 -0.835700 14 1 0 -0.403093 2.661841 -0.251329 15 16 0 -2.120401 -0.375314 -0.095101 16 8 0 -1.854563 -0.854187 -1.443790 17 8 0 -1.778652 1.249792 0.110120 18 1 0 -0.530719 2.101577 1.466544 19 1 0 -0.859126 -2.146762 1.019455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9625822 0.7867141 0.6560022 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 344.2894483026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003087 0.001076 -0.001864 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769121908281E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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 0.001169294 0.001077996 -0.000902400 2 6 -0.001511953 -0.000239998 0.001098662 3 6 -0.000008466 -0.000365742 -0.000469749 4 6 -0.000103045 0.000970912 -0.000364338 5 6 -0.001264527 0.000303746 0.000413931 6 6 0.000655005 -0.001494463 0.000185115 7 1 0.000209142 -0.001899899 -0.000186129 8 1 -0.000067044 -0.000159785 0.000070617 9 1 0.000244029 0.000139947 -0.000125674 10 6 0.000506018 0.001858167 0.000560251 11 6 0.001782665 -0.000543144 -0.001749525 12 1 0.000105128 -0.000077062 -0.000054501 13 1 0.000031426 0.000206751 -0.000059768 14 1 0.000105935 -0.000011611 0.000276949 15 16 -0.000037382 0.000696335 0.000848067 16 8 0.000725496 -0.000299305 -0.001219030 17 8 -0.001721291 0.000128242 0.000779736 18 1 -0.000420026 0.000042649 0.000285925 19 1 -0.000400405 -0.000333737 0.000611860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899899 RMS 0.000786116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001281885 RMS 0.000413254 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= -3.03D-04 DEPred=-1.16D-04 R= 2.62D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 2.0182D+00 1.2466D+00 Trust test= 2.62D+00 RLast= 4.16D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.01531 0.01558 0.01658 0.01841 Eigenvalues --- 0.01875 0.02005 0.02055 0.02071 0.02236 Eigenvalues --- 0.02362 0.04440 0.05472 0.06314 0.07272 Eigenvalues --- 0.07879 0.08506 0.10696 0.11580 0.12516 Eigenvalues --- 0.14095 0.15972 0.16000 0.16004 0.16015 Eigenvalues --- 0.18161 0.21283 0.22001 0.22213 0.23028 Eigenvalues --- 0.23989 0.24789 0.28100 0.34812 0.34831 Eigenvalues --- 0.34922 0.35112 0.35161 0.35581 0.35868 Eigenvalues --- 0.36128 0.36697 0.37334 0.38884 0.41646 Eigenvalues --- 0.45331 0.51216 0.51933 0.55534 0.60150 Eigenvalues --- 1.07718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.27649906D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.20928 -1.63594 -0.26344 1.00133 -0.31122 Iteration 1 RMS(Cart)= 0.03666296 RMS(Int)= 0.00162220 Iteration 2 RMS(Cart)= 0.00181677 RMS(Int)= 0.00058168 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00058168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63221 0.00112 0.00035 0.00167 0.00210 2.63430 R2 2.64955 -0.00081 -0.00043 -0.00163 -0.00194 2.64761 R3 2.05814 0.00005 0.00010 -0.00001 0.00008 2.05822 R4 2.65627 -0.00031 -0.00024 0.00074 0.00046 2.65673 R5 2.05768 -0.00020 -0.00099 -0.00003 -0.00101 2.05666 R6 2.65826 0.00047 0.00095 0.00252 0.00348 2.66174 R7 2.80670 -0.00012 0.00189 -0.00212 0.00014 2.80684 R8 2.65317 -0.00046 0.00055 -0.00041 0.00007 2.65323 R9 2.83677 -0.00050 0.00057 -0.00006 0.00029 2.83707 R10 2.63343 0.00098 -0.00021 0.00184 0.00167 2.63510 R11 2.05876 -0.00004 -0.00047 0.00021 -0.00027 2.05849 R12 2.05641 0.00011 0.00054 0.00002 0.00056 2.05697 R13 2.09534 -0.00106 -0.00301 -0.00185 -0.00486 2.09048 R14 3.47290 0.00017 0.00090 -0.00326 -0.00181 3.47110 R15 2.08242 0.00046 -0.00144 0.00085 -0.00059 2.08183 R16 2.09924 -0.00020 0.00078 0.00003 0.00082 2.10005 R17 2.70656 0.00102 -0.00571 0.00719 0.00088 2.70745 R18 2.09641 0.00026 0.00180 0.00042 0.00222 2.09863 R19 2.75080 0.00128 -0.00004 0.00116 0.00113 2.75193 R20 3.16205 -0.00013 -0.01470 0.00122 -0.01382 3.14823 A1 2.09783 -0.00012 -0.00050 -0.00044 -0.00086 2.09697 A2 2.09598 -0.00012 0.00039 -0.00107 -0.00071 2.09527 A3 2.08935 0.00025 0.00010 0.00151 0.00157 2.09093 A4 2.09688 0.00004 -0.00039 0.00121 0.00072 2.09761 A5 2.09660 -0.00026 -0.00006 -0.00207 -0.00208 2.09452 A6 2.08969 0.00022 0.00045 0.00085 0.00135 2.09104 A7 2.08851 0.00010 0.00171 -0.00101 0.00071 2.08921 A8 2.11538 -0.00052 -0.00495 -0.00265 -0.00716 2.10822 A9 2.07901 0.00042 0.00331 0.00365 0.00649 2.08550 A10 2.09034 -0.00022 -0.00258 -0.00078 -0.00310 2.08724 A11 2.10704 0.00017 0.00749 0.00454 0.01100 2.11803 A12 2.08575 0.00005 -0.00485 -0.00378 -0.00787 2.07787 A13 2.09833 0.00026 0.00129 0.00131 0.00242 2.10076 A14 2.09196 0.00000 -0.00019 0.00032 0.00022 2.09218 A15 2.09288 -0.00027 -0.00110 -0.00163 -0.00264 2.09024 A16 2.09435 -0.00006 0.00033 -0.00026 0.00010 2.09446 A17 2.09089 0.00023 -0.00008 0.00138 0.00129 2.09218 A18 2.09790 -0.00016 -0.00025 -0.00112 -0.00139 2.09652 A19 1.93521 0.00064 0.00355 0.00321 0.00691 1.94212 A20 1.89253 -0.00090 -0.00888 0.00123 -0.00802 1.88451 A21 1.96513 0.00030 0.00524 -0.00083 0.00461 1.96974 A22 1.87666 0.00061 0.00649 0.00020 0.00680 1.88346 A23 1.87416 -0.00087 -0.01159 -0.00231 -0.01397 1.86019 A24 1.91828 0.00027 0.00531 -0.00150 0.00406 1.92234 A25 1.95941 0.00007 -0.00449 -0.00021 -0.00448 1.95492 A26 2.01075 0.00016 0.01013 0.00255 0.01025 2.02099 A27 1.93526 0.00014 -0.00408 0.00018 -0.00311 1.93215 A28 1.80269 0.00003 0.00542 0.00401 0.01067 1.81336 A29 1.90846 -0.00006 -0.00051 -0.00119 -0.00185 1.90661 A30 1.83854 -0.00038 -0.00619 -0.00557 -0.01150 1.82704 A31 1.87430 -0.00041 -0.00371 -0.00058 -0.00400 1.87030 A32 1.70665 0.00102 -0.00781 0.00063 -0.00932 1.69733 A33 1.97777 -0.00056 0.00493 -0.00352 0.00180 1.97957 A34 2.17089 -0.00099 0.00058 -0.00197 -0.00498 2.16591 D1 -0.00997 0.00001 0.00115 0.00082 0.00190 -0.00807 D2 3.12709 0.00006 0.00163 -0.00048 0.00099 3.12809 D3 3.13816 -0.00002 0.00177 0.00040 0.00219 3.14035 D4 -0.00796 0.00003 0.00225 -0.00090 0.00128 -0.00668 D5 -0.00311 -0.00005 -0.00369 0.00114 -0.00248 -0.00559 D6 -3.13580 -0.00002 -0.00340 0.00022 -0.00311 -3.13891 D7 3.13197 -0.00002 -0.00430 0.00156 -0.00278 3.12919 D8 -0.00072 0.00001 -0.00402 0.00063 -0.00340 -0.00412 D9 0.01452 0.00006 0.00309 -0.00273 0.00031 0.01483 D10 3.12988 0.00009 0.00587 -0.00327 0.00227 3.13215 D11 -3.12256 0.00002 0.00263 -0.00143 0.00123 -3.12133 D12 -0.00720 0.00004 0.00541 -0.00197 0.00318 -0.00402 D13 -0.00609 -0.00010 -0.00478 0.00269 -0.00192 -0.00800 D14 -3.13603 -0.00019 -0.00827 0.00357 -0.00477 -3.14080 D15 -3.12199 -0.00011 -0.00738 0.00331 -0.00365 -3.12564 D16 0.03125 -0.00020 -0.01087 0.00418 -0.00650 0.02475 D17 1.93901 -0.00074 -0.01484 -0.01417 -0.02885 1.91017 D18 -2.28765 -0.00019 -0.01006 -0.01133 -0.02149 -2.30913 D19 -0.16120 -0.00028 -0.00609 -0.01291 -0.01897 -0.18017 D20 -1.22867 -0.00073 -0.01210 -0.01478 -0.02698 -1.25565 D21 0.82785 -0.00017 -0.00732 -0.01193 -0.01962 0.80823 D22 2.95429 -0.00026 -0.00336 -0.01351 -0.01710 2.93720 D23 -0.00693 0.00007 0.00227 -0.00074 0.00134 -0.00559 D24 3.13098 0.00000 0.00278 -0.00132 0.00134 3.13232 D25 3.12315 0.00016 0.00580 -0.00155 0.00425 3.12741 D26 -0.02212 0.00008 0.00631 -0.00213 0.00426 -0.01786 D27 -2.70093 -0.00015 0.05989 0.01724 0.07791 -2.62302 D28 -0.64401 0.00005 0.07080 0.02417 0.09597 -0.54804 D29 1.44180 -0.00023 0.06671 0.01880 0.08572 1.52752 D30 0.45228 -0.00024 0.05640 0.01809 0.07504 0.52732 D31 2.50921 -0.00003 0.06732 0.02502 0.09310 2.60230 D32 -1.68818 -0.00031 0.06323 0.01965 0.08285 -1.60533 D33 0.01157 0.00001 0.00197 -0.00118 0.00086 0.01244 D34 -3.13896 -0.00002 0.00168 -0.00024 0.00150 -3.13745 D35 -3.12634 0.00008 0.00146 -0.00059 0.00085 -3.12548 D36 0.00631 0.00005 0.00117 0.00034 0.00150 0.00781 D37 1.04735 -0.00050 -0.02958 -0.00744 -0.03704 1.01031 D38 -1.00309 -0.00018 -0.03046 -0.00367 -0.03386 -1.03695 D39 3.14083 0.00010 -0.02640 -0.00283 -0.02944 3.11138 D40 1.09039 0.00042 -0.02728 0.00095 -0.02627 1.06412 D41 -1.10753 -0.00045 -0.03373 -0.00626 -0.04008 -1.14761 D42 3.12521 -0.00014 -0.03461 -0.00249 -0.03690 3.08831 D43 0.25219 -0.00025 -0.12395 -0.04370 -0.16717 0.08502 D44 2.39516 -0.00005 -0.11983 -0.03962 -0.15894 2.23621 D45 -1.88626 -0.00025 -0.12055 -0.04144 -0.16113 -2.04739 D46 0.49868 0.00051 0.10111 0.03190 0.13269 0.63137 D47 -1.46992 0.00063 0.10797 0.03339 0.14153 -1.32839 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.184423 0.001800 NO RMS Displacement 0.036600 0.001200 NO Predicted change in Energy=-1.069167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.684720 -1.045963 -0.146803 2 6 0 1.495884 -1.412258 0.482299 3 6 0 0.459206 -0.475027 0.635249 4 6 0 0.619870 0.831424 0.133922 5 6 0 1.818641 1.186264 -0.505093 6 6 0 2.848555 0.255708 -0.638499 7 1 0 -0.916106 -0.374454 2.284708 8 1 0 3.486878 -1.773492 -0.263097 9 1 0 1.366217 -2.427570 0.852179 10 6 0 -0.817609 -0.854039 1.292715 11 6 0 -0.462440 1.861898 0.277663 12 1 0 1.944495 2.192771 -0.902202 13 1 0 3.777750 0.536197 -1.131202 14 1 0 -0.449263 2.598536 -0.554311 15 16 0 -2.197535 -0.257565 0.237275 16 8 0 -2.028554 -0.865695 -1.075095 17 8 0 -1.804757 1.361055 0.272616 18 1 0 -0.366402 2.399939 1.244415 19 1 0 -0.908162 -1.939472 1.457894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394013 0.000000 3 C 2.427032 1.405879 0.000000 4 C 2.804815 2.433696 1.408530 0.000000 5 C 2.421012 2.798469 2.430706 1.404030 0.000000 6 C 1.401055 2.422399 2.804532 2.427987 1.394437 7 H 4.396489 3.184872 2.149956 2.905038 4.206860 8 H 1.089165 2.156424 3.414650 3.893963 3.406132 9 H 2.155285 1.088340 2.163829 3.419645 3.886730 10 C 3.791484 2.514087 1.485317 2.499987 3.787448 11 C 4.305861 3.820603 2.537423 1.501311 2.504500 12 H 3.407046 3.887716 3.418624 2.163666 1.089308 13 H 2.160320 3.406871 3.893027 3.414660 2.157014 14 H 4.823928 4.576529 3.418648 2.177015 2.672138 15 S 4.960393 3.877460 2.695171 3.022309 4.331907 16 O 4.807200 3.891769 3.044150 3.369879 4.397311 17 O 5.111267 4.316186 2.937384 2.485671 3.710040 18 H 4.808230 4.310658 3.052563 2.160132 3.050934 19 H 4.035122 2.647485 2.165881 3.430110 4.589008 6 7 8 9 10 6 C 0.000000 7 H 4.807798 0.000000 8 H 2.160101 5.275878 0.000000 9 H 3.408729 3.387687 2.483719 0.000000 10 C 4.289742 1.106234 4.668463 2.727484 0.000000 11 C 3.792346 3.038966 5.394960 4.698254 2.921093 12 H 2.153852 4.993004 4.303330 4.975924 4.661538 13 H 1.088500 5.876224 2.484527 4.305021 5.378238 14 H 4.046175 4.137226 5.890046 5.525932 3.932868 15 S 5.147179 2.418203 5.904317 4.217506 1.836826 16 O 5.023381 3.573113 5.648312 4.204558 2.659520 17 O 4.868802 2.801822 6.173635 4.974399 2.630913 18 H 4.298726 3.013577 5.876894 5.143993 3.285467 19 H 4.829762 1.770019 4.722895 2.403732 1.101658 11 12 13 14 15 11 C 0.000000 12 H 2.700907 0.000000 13 H 4.660643 2.481432 0.000000 14 H 1.111301 2.452703 4.738532 0.000000 15 S 2.739399 4.945601 6.181166 3.440984 0.000000 16 O 3.423804 5.016895 5.973409 3.842691 1.456259 17 O 1.432719 4.016073 5.815108 2.013090 1.665969 18 H 1.110550 3.160875 5.127484 1.811552 3.380785 19 H 4.005250 5.548256 5.898315 4.985286 2.445651 16 17 18 19 16 O 0.000000 17 O 2.612437 0.000000 18 H 4.336732 2.023002 0.000000 19 H 2.970574 3.619703 4.378307 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.816432 -0.925938 -0.157184 2 6 0 1.599347 -1.425851 0.303318 3 6 0 0.506937 -0.561688 0.493999 4 6 0 0.642038 0.809294 0.200548 5 6 0 1.870427 1.299718 -0.270459 6 6 0 2.954127 0.439031 -0.441535 7 1 0 -1.005105 -0.756704 2.009917 8 1 0 3.661661 -1.597204 -0.303032 9 1 0 1.491223 -2.488610 0.511495 10 6 0 -0.799429 -1.081708 0.972698 11 6 0 -0.499780 1.765219 0.391318 12 1 0 1.977489 2.357614 -0.507073 13 1 0 3.905782 0.824168 -0.803273 14 1 0 -0.454608 2.615703 -0.322563 15 16 0 -2.114738 -0.390621 -0.107252 16 8 0 -1.805497 -0.793064 -1.472207 17 8 0 -1.809581 1.219269 0.193724 18 1 0 -0.512734 2.159183 1.429559 19 1 0 -0.847888 -2.182300 0.972649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720815 0.7886456 0.6588596 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 344.5477883578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008086 0.001670 -0.003506 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771214653465E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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 0.000518701 0.000675211 -0.000482851 2 6 -0.000969679 0.000725809 0.000498259 3 6 0.000882511 0.000170938 -0.000173441 4 6 -0.000223454 -0.000987012 -0.000073022 5 6 -0.000954379 -0.000007666 0.000409034 6 6 0.000384721 -0.000858303 0.000155107 7 1 0.000280449 -0.000471533 0.000409356 8 1 -0.000081965 -0.000062846 0.000105523 9 1 0.000097187 -0.000000965 0.000022284 10 6 0.000276454 0.001144667 -0.000248428 11 6 0.001965801 0.000350680 -0.000978174 12 1 0.000055638 0.000036697 -0.000064311 13 1 -0.000110013 0.000105226 -0.000030683 14 1 -0.000093307 -0.000312565 0.000283197 15 16 -0.001077978 -0.001552609 0.001532186 16 8 0.000241315 -0.000468001 -0.001761975 17 8 -0.000434536 0.002259583 0.000375079 18 1 -0.000603871 -0.000051572 0.000107965 19 1 -0.000153596 -0.000695737 -0.000085105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259583 RMS 0.000716611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078934 RMS 0.000385272 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= -2.09D-04 DEPred=-1.07D-04 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 2.0965D+00 1.2455D+00 Trust test= 1.96D+00 RLast= 4.15D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.01508 0.01543 0.01663 0.01811 Eigenvalues --- 0.01865 0.01964 0.02006 0.02065 0.02184 Eigenvalues --- 0.02362 0.04381 0.05089 0.06272 0.07316 Eigenvalues --- 0.07624 0.08501 0.10654 0.11509 0.12483 Eigenvalues --- 0.14125 0.15740 0.15998 0.16000 0.16017 Eigenvalues --- 0.17790 0.20903 0.21997 0.22086 0.23017 Eigenvalues --- 0.23960 0.24892 0.28189 0.34807 0.34819 Eigenvalues --- 0.34943 0.35062 0.35214 0.35392 0.35698 Eigenvalues --- 0.35954 0.36669 0.37137 0.38511 0.41607 Eigenvalues --- 0.46023 0.50705 0.51642 0.55500 0.62976 Eigenvalues --- 1.06895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.77417237D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86337 -1.19431 -0.74951 2.11485 -1.03439 Iteration 1 RMS(Cart)= 0.02441543 RMS(Int)= 0.00055505 Iteration 2 RMS(Cart)= 0.00053068 RMS(Int)= 0.00032084 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00032084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63430 0.00036 0.00156 0.00170 0.00322 2.63752 R2 2.64761 -0.00073 -0.00388 -0.00024 -0.00418 2.64343 R3 2.05822 -0.00003 -0.00047 0.00034 -0.00013 2.05810 R4 2.65673 -0.00084 -0.00268 -0.00062 -0.00328 2.65345 R5 2.05666 0.00000 -0.00053 0.00023 -0.00030 2.05637 R6 2.66174 -0.00079 0.00211 -0.00152 0.00044 2.66217 R7 2.80684 -0.00006 -0.00247 0.00213 -0.00061 2.80624 R8 2.65323 -0.00060 -0.00288 -0.00030 -0.00314 2.65009 R9 2.83707 -0.00019 0.00019 0.00140 0.00162 2.83869 R10 2.63510 0.00030 0.00156 0.00156 0.00310 2.63820 R11 2.05849 0.00006 0.00034 -0.00007 0.00028 2.05877 R12 2.05697 -0.00005 -0.00031 0.00027 -0.00003 2.05693 R13 2.09048 0.00014 -0.00271 0.00080 -0.00191 2.08857 R14 3.47110 0.00049 -0.00203 0.00148 -0.00066 3.47044 R15 2.08183 0.00069 0.00208 0.00100 0.00308 2.08491 R16 2.10005 -0.00042 0.00014 -0.00101 -0.00087 2.09918 R17 2.70745 0.00071 0.00249 -0.00544 -0.00266 2.70479 R18 2.09863 0.00002 0.00092 0.00078 0.00170 2.10034 R19 2.75193 0.00181 0.00196 0.00169 0.00366 2.75559 R20 3.14823 0.00208 0.00279 0.00445 0.00748 3.15571 A1 2.09697 -0.00018 -0.00028 -0.00079 -0.00111 2.09586 A2 2.09527 -0.00005 -0.00169 -0.00053 -0.00220 2.09307 A3 2.09093 0.00023 0.00196 0.00132 0.00330 2.09423 A4 2.09761 0.00019 0.00123 0.00046 0.00173 2.09934 A5 2.09452 -0.00018 -0.00227 -0.00107 -0.00336 2.09117 A6 2.09104 -0.00001 0.00104 0.00061 0.00162 2.09266 A7 2.08921 0.00004 -0.00112 0.00060 -0.00049 2.08872 A8 2.10822 -0.00017 -0.00261 -0.00140 -0.00420 2.10401 A9 2.08550 0.00013 0.00368 0.00084 0.00470 2.09020 A10 2.08724 0.00003 -0.00034 -0.00048 -0.00093 2.08632 A11 2.11803 0.00049 0.00360 0.00312 0.00719 2.12523 A12 2.07787 -0.00051 -0.00326 -0.00264 -0.00627 2.07160 A13 2.10076 0.00016 0.00099 0.00083 0.00191 2.10267 A14 2.09218 -0.00002 0.00082 0.00045 0.00122 2.09340 A15 2.09024 -0.00015 -0.00180 -0.00128 -0.00313 2.08711 A16 2.09446 -0.00024 -0.00049 -0.00058 -0.00108 2.09337 A17 2.09218 0.00026 0.00216 0.00124 0.00341 2.09559 A18 2.09652 -0.00003 -0.00167 -0.00066 -0.00232 2.09420 A19 1.94212 -0.00011 0.00513 -0.00248 0.00267 1.94479 A20 1.88451 0.00017 0.00066 0.00349 0.00407 1.88858 A21 1.96974 -0.00006 0.00032 -0.00184 -0.00173 1.96801 A22 1.88346 0.00027 0.00074 0.00413 0.00487 1.88832 A23 1.86019 -0.00012 -0.00423 -0.00283 -0.00697 1.85322 A24 1.92234 -0.00014 -0.00246 -0.00027 -0.00278 1.91957 A25 1.95492 0.00010 -0.00041 -0.00241 -0.00307 1.95186 A26 2.02099 0.00026 0.00000 0.00511 0.00647 2.02746 A27 1.93215 0.00028 0.00158 -0.00175 -0.00052 1.93164 A28 1.81336 -0.00010 0.00635 -0.00114 0.00474 1.81810 A29 1.90661 0.00002 -0.00264 0.00040 -0.00212 1.90450 A30 1.82704 -0.00063 -0.00522 -0.00011 -0.00575 1.82129 A31 1.87030 0.00016 0.00082 0.00031 0.00091 1.87121 A32 1.69733 -0.00003 -0.00249 -0.00006 -0.00125 1.69608 A33 1.97957 -0.00037 -0.00532 -0.00538 -0.01078 1.96879 A34 2.16591 -0.00075 -0.00807 -0.00240 -0.00830 2.15761 D1 -0.00807 -0.00001 -0.00054 0.00060 0.00005 -0.00802 D2 3.12809 0.00001 -0.00072 0.00046 -0.00027 3.12782 D3 3.14035 -0.00002 0.00030 -0.00018 0.00012 3.14047 D4 -0.00668 0.00000 0.00012 -0.00031 -0.00020 -0.00687 D5 -0.00559 0.00003 0.00208 0.00154 0.00363 -0.00197 D6 -3.13891 0.00002 0.00202 0.00064 0.00267 -3.13624 D7 3.12919 0.00003 0.00123 0.00231 0.00353 3.13272 D8 -0.00412 0.00003 0.00117 0.00141 0.00258 -0.00154 D9 0.01483 -0.00002 -0.00365 -0.00278 -0.00645 0.00839 D10 3.13215 -0.00004 -0.00500 -0.00101 -0.00602 3.12613 D11 -3.12133 -0.00004 -0.00347 -0.00264 -0.00612 -3.12745 D12 -0.00402 -0.00006 -0.00482 -0.00087 -0.00569 -0.00971 D13 -0.00800 0.00004 0.00633 0.00285 0.00917 0.00117 D14 -3.14080 0.00009 0.00627 0.00361 0.01001 -3.13079 D15 -3.12564 0.00006 0.00772 0.00113 0.00887 -3.11676 D16 0.02475 0.00011 0.00766 0.00189 0.00971 0.03447 D17 1.91017 -0.00044 -0.01944 -0.01922 -0.03870 1.87147 D18 -2.30913 -0.00007 -0.01535 -0.01347 -0.02866 -2.33779 D19 -0.18017 -0.00017 -0.01788 -0.01256 -0.03044 -0.21061 D20 -1.25565 -0.00046 -0.02086 -0.01746 -0.03835 -1.29400 D21 0.80823 -0.00008 -0.01677 -0.01170 -0.02831 0.77993 D22 2.93720 -0.00018 -0.01930 -0.01079 -0.03009 2.90711 D23 -0.00559 -0.00002 -0.00484 -0.00074 -0.00557 -0.01116 D24 3.13232 -0.00001 -0.00366 -0.00142 -0.00506 3.12726 D25 3.12741 -0.00007 -0.00485 -0.00146 -0.00632 3.12109 D26 -0.01786 -0.00006 -0.00367 -0.00214 -0.00581 -0.02367 D27 -2.62302 0.00000 0.01889 0.01710 0.03572 -2.58730 D28 -0.54804 0.00013 0.02708 0.01744 0.04438 -0.50366 D29 1.52752 -0.00030 0.02132 0.01953 0.04095 1.56846 D30 0.52732 0.00005 0.01885 0.01785 0.03653 0.56386 D31 2.60230 0.00018 0.02704 0.01818 0.04519 2.64749 D32 -1.60533 -0.00025 0.02128 0.02027 0.04176 -1.56357 D33 0.01244 -0.00001 0.00061 -0.00146 -0.00083 0.01160 D34 -3.13745 -0.00001 0.00069 -0.00055 0.00015 -3.13731 D35 -3.12548 -0.00002 -0.00058 -0.00078 -0.00135 -3.12683 D36 0.00781 -0.00001 -0.00049 0.00012 -0.00037 0.00744 D37 1.01031 -0.00020 -0.01006 -0.00250 -0.01270 0.99761 D38 -1.03695 0.00017 -0.00361 0.00329 -0.00072 -1.03767 D39 3.11138 -0.00008 -0.00339 -0.00115 -0.00439 3.10700 D40 1.06412 0.00029 0.00307 0.00464 0.00759 1.07171 D41 -1.14761 -0.00015 -0.00914 -0.00233 -0.01146 -1.15907 D42 3.08831 0.00022 -0.00268 0.00345 0.00052 3.08883 D43 0.08502 -0.00028 -0.05163 -0.02712 -0.07877 0.00625 D44 2.23621 -0.00007 -0.04725 -0.02789 -0.07511 2.16110 D45 -2.04739 -0.00033 -0.04967 -0.02795 -0.07782 -2.12521 D46 0.63137 -0.00010 0.03847 0.01590 0.05466 0.68603 D47 -1.32839 -0.00015 0.04054 0.01727 0.05762 -1.27077 Item Value Threshold Converged? Maximum Force 0.002079 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.102736 0.001800 NO RMS Displacement 0.024412 0.001200 NO Predicted change in Energy=-4.474296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.690516 -1.042063 -0.135955 2 6 0 1.499774 -1.409615 0.492582 3 6 0 0.457858 -0.479180 0.635141 4 6 0 0.615317 0.826901 0.131189 5 6 0 1.811776 1.181478 -0.508653 6 6 0 2.848041 0.254711 -0.636276 7 1 0 -0.912451 -0.422663 2.291945 8 1 0 3.495257 -1.768141 -0.242437 9 1 0 1.377050 -2.423315 0.868733 10 6 0 -0.818907 -0.869413 1.285375 11 6 0 -0.463032 1.863447 0.269934 12 1 0 1.935488 2.185645 -0.912699 13 1 0 3.774882 0.539599 -1.130845 14 1 0 -0.466844 2.572630 -0.585057 15 16 0 -2.203145 -0.247456 0.251113 16 8 0 -2.032348 -0.811330 -1.082756 17 8 0 -1.806612 1.373056 0.324386 18 1 0 -0.339478 2.434076 1.215684 19 1 0 -0.911751 -1.960111 1.423233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395715 0.000000 3 C 2.428207 1.404144 0.000000 4 C 2.805502 2.432051 1.408762 0.000000 5 C 2.419756 2.795278 2.428815 1.402368 0.000000 6 C 1.398842 2.421183 2.805009 2.429292 1.396077 7 H 4.388589 3.167113 2.150799 2.926491 4.223508 8 H 1.089099 2.156559 3.414287 3.894598 3.406645 9 H 2.154634 1.088182 2.163132 3.418788 3.883389 10 C 3.790255 2.509307 1.484996 2.503323 3.787503 11 C 4.307156 3.822972 2.543485 1.502170 2.499205 12 H 3.404629 3.884657 3.417674 2.163040 1.089454 13 H 2.160396 3.407502 3.893491 3.414399 2.157062 14 H 4.820437 4.570248 3.414308 2.175236 2.670815 15 S 4.972840 3.888512 2.698538 3.018667 4.328820 16 O 4.822356 3.913505 3.043455 3.341795 4.367856 17 O 5.125316 4.324781 2.941967 2.490251 3.717981 18 H 4.805344 4.322000 3.075685 2.161198 3.028239 19 H 4.031154 2.642841 2.165657 3.430561 4.584687 6 7 8 9 10 6 C 0.000000 7 H 4.814002 0.000000 8 H 2.160076 5.259400 0.000000 9 H 3.405979 3.357075 2.480072 0.000000 10 C 4.289861 1.105224 4.664111 2.722210 0.000000 11 C 3.791101 3.084932 5.396203 4.703275 2.937055 12 H 2.153525 5.018343 4.302854 4.972713 4.663861 13 H 1.088482 5.883241 2.488598 4.304274 5.378320 14 H 4.045224 4.177018 5.887098 5.520228 3.933207 15 S 5.153068 2.421071 5.918434 4.234810 1.836475 16 O 5.015375 3.576848 5.672393 4.246269 2.661552 17 O 4.882557 2.809878 6.188555 4.984420 2.632057 18 H 4.282483 3.106057 5.872813 5.163438 3.338824 19 H 4.825252 1.765901 4.715192 2.400133 1.103289 11 12 13 14 15 11 C 0.000000 12 H 2.693572 0.000000 13 H 4.655606 2.477988 0.000000 14 H 1.110839 2.455261 4.735329 0.000000 15 S 2.735738 4.939911 6.185957 3.415670 0.000000 16 O 3.383335 4.975390 5.962486 3.761607 1.458195 17 O 1.431313 4.024176 5.827986 2.015202 1.669930 18 H 1.111452 3.125252 5.101294 1.810549 3.405035 19 H 4.018836 5.545326 5.893759 4.977641 2.444330 16 17 18 19 16 O 0.000000 17 O 2.608169 0.000000 18 H 4.322186 2.018082 0.000000 19 H 2.975805 3.621911 4.436153 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.829433 -0.909820 -0.154587 2 6 0 1.612509 -1.422825 0.297013 3 6 0 0.510584 -0.572446 0.482051 4 6 0 0.635239 0.802118 0.199840 5 6 0 1.859557 1.304343 -0.264328 6 6 0 2.954377 0.454995 -0.434637 7 1 0 -0.996912 -0.836164 1.993290 8 1 0 3.680641 -1.574535 -0.295070 9 1 0 1.516526 -2.487349 0.501255 10 6 0 -0.792455 -1.114971 0.943536 11 6 0 -0.508688 1.756208 0.393900 12 1 0 1.959447 2.363880 -0.497377 13 1 0 3.902121 0.853951 -0.791581 14 1 0 -0.480297 2.589902 -0.339661 15 16 0 -2.116904 -0.399202 -0.108201 16 8 0 -1.800991 -0.738864 -1.490649 17 8 0 -1.821670 1.205428 0.247697 18 1 0 -0.499119 2.176217 1.422893 19 1 0 -0.833992 -2.216782 0.904364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9797864 0.7865481 0.6583579 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 344.5337580401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007811 -0.000161 -0.001909 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772305082936E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 -0.000157736 -0.000343993 0.000182783 2 6 0.000390140 0.000138855 -0.000046653 3 6 0.000418475 0.000373876 0.000021809 4 6 -0.001151246 -0.000598807 0.000196086 5 6 0.000514125 0.000059396 -0.000072517 6 6 -0.000025950 0.000444170 -0.000079694 7 1 0.000197447 0.000247977 0.000539439 8 1 -0.000008355 0.000020048 0.000025902 9 1 -0.000024104 -0.000101476 0.000063207 10 6 -0.000608341 0.000221630 -0.000422261 11 6 0.002203629 0.000573622 -0.000531554 12 1 0.000010323 0.000070342 -0.000012149 13 1 -0.000061704 -0.000028345 -0.000013271 14 1 -0.000122444 -0.000153258 -0.000050894 15 16 -0.000105761 -0.000950352 0.000500987 16 8 -0.000117655 -0.000192396 -0.000521902 17 8 -0.000811862 0.000717476 0.000597086 18 1 -0.000480286 -0.000251969 -0.000019212 19 1 -0.000058696 -0.000246797 -0.000357192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002203629 RMS 0.000475626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059552 RMS 0.000227517 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= -1.09D-04 DEPred=-4.47D-05 R= 2.44D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 2.0965D+00 6.1834D-01 Trust test= 2.44D+00 RLast= 2.06D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.01102 0.01544 0.01559 0.01810 Eigenvalues --- 0.01841 0.01958 0.02004 0.02062 0.02178 Eigenvalues --- 0.02360 0.04754 0.05149 0.06208 0.07067 Eigenvalues --- 0.07589 0.08530 0.10696 0.11334 0.12394 Eigenvalues --- 0.13881 0.15913 0.15999 0.16001 0.16021 Eigenvalues --- 0.18461 0.21050 0.21999 0.22145 0.22892 Eigenvalues --- 0.23947 0.24720 0.28845 0.34676 0.34829 Eigenvalues --- 0.34841 0.35091 0.35118 0.35549 0.35754 Eigenvalues --- 0.35929 0.36722 0.37671 0.38061 0.40671 Eigenvalues --- 0.44499 0.48746 0.51523 0.55652 0.59471 Eigenvalues --- 1.05018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.32297283D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77001 -0.47506 -0.97516 1.71749 -1.03728 Iteration 1 RMS(Cart)= 0.03247812 RMS(Int)= 0.00156226 Iteration 2 RMS(Cart)= 0.00114854 RMS(Int)= 0.00123952 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00123952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63752 -0.00016 0.00200 -0.00194 0.00033 2.63784 R2 2.64343 0.00030 -0.00059 -0.00035 -0.00051 2.64292 R3 2.05810 -0.00002 0.00012 -0.00045 -0.00033 2.05777 R4 2.65345 0.00019 0.00134 -0.00129 -0.00012 2.65333 R5 2.05637 0.00012 0.00060 -0.00020 0.00039 2.05676 R6 2.66217 -0.00034 0.00057 -0.00064 -0.00031 2.66186 R7 2.80624 0.00034 -0.00063 0.00028 0.00041 2.80664 R8 2.65009 0.00043 0.00062 0.00055 0.00092 2.65101 R9 2.83869 -0.00041 0.00207 -0.00227 -0.00074 2.83795 R10 2.63820 -0.00020 0.00215 -0.00211 0.00021 2.63841 R11 2.05877 0.00007 0.00054 -0.00015 0.00039 2.05916 R12 2.05693 -0.00005 0.00005 -0.00042 -0.00037 2.05657 R13 2.08857 0.00057 0.00052 0.00107 0.00160 2.09017 R14 3.47044 -0.00014 -0.00280 -0.00291 -0.00518 3.46526 R15 2.08491 0.00020 0.00113 0.00044 0.00156 2.08648 R16 2.09918 -0.00006 -0.00005 -0.00029 -0.00034 2.09884 R17 2.70479 0.00106 -0.00062 0.00310 0.00169 2.70648 R18 2.10034 -0.00020 0.00093 -0.00068 0.00025 2.10059 R19 2.75559 0.00054 0.00217 0.00034 0.00251 2.75810 R20 3.15571 0.00093 0.00220 -0.00107 0.00086 3.15657 A1 2.09586 -0.00001 -0.00107 0.00024 -0.00065 2.09521 A2 2.09307 0.00000 -0.00085 -0.00003 -0.00097 2.09211 A3 2.09423 0.00001 0.00193 -0.00022 0.00162 2.09585 A4 2.09934 0.00005 0.00217 0.00007 0.00181 2.10115 A5 2.09117 0.00000 -0.00229 0.00027 -0.00181 2.08936 A6 2.09266 -0.00004 0.00012 -0.00033 0.00001 2.09268 A7 2.08872 -0.00001 -0.00135 0.00015 -0.00116 2.08757 A8 2.10401 0.00011 -0.00409 -0.00121 -0.00350 2.10052 A9 2.09020 -0.00010 0.00551 0.00108 0.00472 2.09493 A10 2.08632 0.00003 -0.00057 -0.00046 -0.00040 2.08592 A11 2.12523 0.00026 0.01002 0.00234 0.00920 2.13443 A12 2.07160 -0.00029 -0.00948 -0.00192 -0.00887 2.06272 A13 2.10267 -0.00002 0.00188 -0.00006 0.00119 2.10385 A14 2.09340 0.00001 0.00030 0.00007 0.00068 2.09408 A15 2.08711 0.00001 -0.00218 0.00000 -0.00186 2.08525 A16 2.09337 -0.00004 -0.00089 0.00004 -0.00078 2.09259 A17 2.09559 0.00002 0.00189 -0.00012 0.00172 2.09731 A18 2.09420 0.00002 -0.00098 0.00007 -0.00095 2.09325 A19 1.94479 -0.00032 -0.00159 -0.00062 -0.00305 1.94173 A20 1.88858 0.00043 0.00569 0.00162 0.00737 1.89595 A21 1.96801 -0.00010 -0.00252 -0.00022 -0.00207 1.96593 A22 1.88832 0.00006 -0.00312 0.00140 -0.00212 1.88620 A23 1.85322 0.00019 0.00168 -0.00012 0.00159 1.85481 A24 1.91957 -0.00028 -0.00013 -0.00208 -0.00199 1.91758 A25 1.95186 0.00011 -0.00466 0.00206 -0.00130 1.95056 A26 2.02746 0.00009 0.00856 0.00006 0.00277 2.03023 A27 1.93164 0.00018 -0.00085 0.00173 0.00219 1.93383 A28 1.81810 0.00001 0.00443 0.00023 0.00638 1.82448 A29 1.90450 0.00012 -0.00075 0.00274 0.00159 1.90609 A30 1.82129 -0.00054 -0.00690 -0.00724 -0.01205 1.80924 A31 1.87121 0.00023 0.00146 0.00150 0.00363 1.87484 A32 1.69608 -0.00022 -0.00530 -0.00003 -0.00847 1.68761 A33 1.96879 -0.00001 -0.00175 0.00134 -0.00046 1.96833 A34 2.15761 -0.00023 0.00140 -0.00133 -0.00759 2.15002 D1 -0.00802 0.00000 0.00109 -0.00156 -0.00046 -0.00848 D2 3.12782 0.00000 0.00074 0.00059 0.00149 3.12931 D3 3.14047 -0.00001 -0.00037 -0.00060 -0.00103 3.13944 D4 -0.00687 0.00000 -0.00072 0.00155 0.00092 -0.00595 D5 -0.00197 0.00002 0.00197 -0.00033 0.00155 -0.00042 D6 -3.13624 0.00001 0.00048 0.00153 0.00199 -3.13425 D7 3.13272 0.00002 0.00342 -0.00129 0.00210 3.13483 D8 -0.00154 0.00002 0.00192 0.00057 0.00254 0.00100 D9 0.00839 -0.00001 -0.00365 0.00222 -0.00127 0.00711 D10 3.12613 -0.00001 -0.00094 0.00289 0.00234 3.12846 D11 -3.12745 -0.00002 -0.00329 0.00006 -0.00322 -3.13067 D12 -0.00971 -0.00002 -0.00058 0.00073 0.00039 -0.00932 D13 0.00117 0.00001 0.00311 -0.00101 0.00191 0.00308 D14 -3.13079 0.00012 0.00575 0.00359 0.00888 -3.12191 D15 -3.11676 0.00001 0.00062 -0.00164 -0.00158 -3.11834 D16 0.03447 0.00012 0.00326 0.00296 0.00539 0.03986 D17 1.87147 -0.00015 -0.02649 -0.01038 -0.03702 1.83444 D18 -2.33779 0.00001 -0.02792 -0.00801 -0.03680 -2.37459 D19 -0.21061 -0.00011 -0.02579 -0.00964 -0.03551 -0.24612 D20 -1.29400 -0.00015 -0.02391 -0.00972 -0.03348 -1.32748 D21 0.77993 0.00001 -0.02534 -0.00736 -0.03326 0.74667 D22 2.90711 -0.00011 -0.02321 -0.00899 -0.03197 2.87514 D23 -0.01116 0.00000 -0.00007 -0.00087 -0.00083 -0.01199 D24 3.12726 0.00003 -0.00172 0.00191 0.00015 3.12741 D25 3.12109 -0.00010 -0.00259 -0.00530 -0.00742 3.11367 D26 -0.02367 -0.00008 -0.00423 -0.00252 -0.00643 -0.03011 D27 -2.58730 0.00008 0.05516 0.00869 0.06462 -2.52267 D28 -0.50366 0.00024 0.06377 0.01067 0.07417 -0.42949 D29 1.56846 -0.00027 0.06011 0.00252 0.06193 1.63040 D30 0.56386 0.00019 0.05775 0.01324 0.07146 0.63532 D31 2.64749 0.00035 0.06636 0.01522 0.08101 2.72850 D32 -1.56357 -0.00016 0.06270 0.00707 0.06877 -1.49480 D33 0.01160 -0.00002 -0.00247 0.00154 -0.00090 0.01070 D34 -3.13731 -0.00001 -0.00095 -0.00031 -0.00133 -3.13864 D35 -3.12683 -0.00004 -0.00083 -0.00123 -0.00189 -3.12872 D36 0.00744 -0.00004 0.00068 -0.00309 -0.00231 0.00513 D37 0.99761 0.00008 -0.00932 0.00294 -0.00563 0.99199 D38 -1.03767 0.00011 -0.00571 0.00106 -0.00272 -1.04039 D39 3.10700 -0.00002 -0.00999 0.00395 -0.00626 3.10074 D40 1.07171 0.00001 -0.00638 0.00207 -0.00335 1.06836 D41 -1.15907 0.00010 -0.00978 0.00347 -0.00661 -1.16569 D42 3.08883 0.00013 -0.00618 0.00159 -0.00371 3.08512 D43 0.00625 -0.00025 -0.10160 -0.01802 -0.11972 -0.11347 D44 2.16110 -0.00005 -0.09901 -0.01517 -0.11477 2.04633 D45 -2.12521 -0.00013 -0.10077 -0.01490 -0.11528 -2.24049 D46 0.68603 -0.00007 0.07011 0.01188 0.08150 0.76753 D47 -1.27077 -0.00022 0.07135 0.00980 0.08181 -1.18897 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.148166 0.001800 NO RMS Displacement 0.032430 0.001200 NO Predicted change in Energy=-3.592450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698337 -1.038143 -0.123450 2 6 0 1.504268 -1.409883 0.496639 3 6 0 0.455264 -0.486063 0.629273 4 6 0 0.609996 0.819854 0.124515 5 6 0 1.809784 1.178783 -0.507682 6 6 0 2.852357 0.257755 -0.626374 7 1 0 -0.903981 -0.467687 2.294295 8 1 0 3.507148 -1.760818 -0.219992 9 1 0 1.386038 -2.423212 0.875823 10 6 0 -0.821005 -0.887271 1.274270 11 6 0 -0.462490 1.862926 0.255358 12 1 0 1.932688 2.182887 -0.912687 13 1 0 3.779913 0.547613 -1.116265 14 1 0 -0.501498 2.527149 -0.633940 15 16 0 -2.212987 -0.233683 0.275373 16 8 0 -2.058208 -0.750656 -1.080720 17 8 0 -1.802941 1.380572 0.402792 18 1 0 -0.303880 2.480086 1.166168 19 1 0 -0.917413 -1.981955 1.381238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395887 0.000000 3 C 2.429560 1.404081 0.000000 4 C 2.806209 2.431034 1.408595 0.000000 5 C 2.419075 2.793419 2.428806 1.402852 0.000000 6 C 1.398574 2.420645 2.806416 2.430633 1.396187 7 H 4.375798 3.149439 2.149461 2.942420 4.233965 8 H 1.088924 2.155979 3.414711 3.895131 3.406621 9 H 2.153855 1.088391 2.163255 3.418213 3.881753 10 C 3.789743 2.506935 1.485211 2.506786 3.790116 11 C 4.307032 3.825916 2.549477 1.501780 2.492691 12 H 3.403550 3.883006 3.418145 2.164061 1.089660 13 H 2.161044 3.407611 3.894699 3.414971 2.156422 14 H 4.817765 4.560869 3.404489 2.173828 2.678817 15 S 4.992726 3.905174 2.703424 3.016940 4.334849 16 O 4.860425 3.951439 3.051495 3.322409 4.360328 17 O 5.136985 4.328172 2.938555 2.492811 3.731147 18 H 4.801495 4.341604 3.108471 2.162540 2.993783 19 H 4.028463 2.640893 2.165038 3.429645 4.582127 6 7 8 9 10 6 C 0.000000 7 H 4.813175 0.000000 8 H 2.160679 5.239456 0.000000 9 H 3.405037 3.328712 2.477637 0.000000 10 C 4.291517 1.106069 4.661417 2.718255 0.000000 11 C 3.787115 3.127929 5.395879 4.708822 2.954708 12 H 2.152649 5.035570 4.302506 4.971292 4.668134 13 H 1.088288 5.882314 2.491297 4.304051 5.379776 14 H 4.049513 4.207802 5.884494 5.508924 3.924489 15 S 5.168401 2.417499 5.941167 4.255297 1.833735 16 O 5.033585 3.578133 5.721404 4.299806 2.663702 17 O 4.898133 2.793201 6.201067 4.986192 2.620454 18 H 4.256030 3.212811 5.867763 5.194463 3.408548 19 H 4.822653 1.768293 4.710582 2.399174 1.104115 11 12 13 14 15 11 C 0.000000 12 H 2.683948 0.000000 13 H 4.648589 2.475440 0.000000 14 H 1.110659 2.474162 4.741485 0.000000 15 S 2.731375 4.943472 6.201768 3.373164 0.000000 16 O 3.340992 4.955921 5.980837 3.656086 1.459522 17 O 1.432205 4.040930 5.845478 2.020694 1.670387 18 H 1.111584 3.067931 5.061750 1.811535 3.435513 19 H 4.032081 5.543562 5.890764 4.956405 2.440882 16 17 18 19 16 O 0.000000 17 O 2.609233 0.000000 18 H 4.308580 2.009692 0.000000 19 H 2.979723 3.612216 4.509156 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.844609 -0.898581 -0.149595 2 6 0 1.626081 -1.423477 0.284196 3 6 0 0.514161 -0.584600 0.461298 4 6 0 0.631257 0.792695 0.190211 5 6 0 1.857330 1.307246 -0.256978 6 6 0 2.961459 0.468509 -0.420559 7 1 0 -0.984582 -0.906079 1.968150 8 1 0 3.702073 -1.556555 -0.282193 9 1 0 1.538141 -2.490037 0.482462 10 6 0 -0.786448 -1.146505 0.906865 11 6 0 -0.511254 1.748238 0.382433 12 1 0 1.952758 2.369217 -0.481635 13 1 0 3.908667 0.878682 -0.765413 14 1 0 -0.513163 2.548055 -0.388187 15 16 0 -2.123194 -0.402424 -0.104094 16 8 0 -1.818110 -0.679738 -1.504174 17 8 0 -1.826933 1.185829 0.320018 18 1 0 -0.471876 2.212708 1.391559 19 1 0 -0.823732 -2.247081 0.826790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9940682 0.7821264 0.6558225 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 344.4617147435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007908 -0.000922 -0.000868 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773219676706E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 -0.000371248 -0.000418639 0.000282799 2 6 0.000675402 -0.000131324 -0.000051725 3 6 0.000325857 0.000607920 -0.000253385 4 6 -0.000368905 -0.000318933 0.000645545 5 6 0.000714619 -0.000109776 -0.000130096 6 6 -0.000324381 0.000537807 -0.000175034 7 1 0.000210434 0.000076450 0.000399906 8 1 0.000093289 0.000059081 -0.000051362 9 1 -0.000103736 -0.000043226 0.000022910 10 6 -0.000441726 -0.000424306 -0.000211098 11 6 0.000493225 0.000340256 -0.000345370 12 1 -0.000115695 0.000014629 0.000053422 13 1 0.000077208 -0.000104571 0.000023847 14 1 -0.000022023 -0.000165846 -0.000131512 15 16 -0.000396339 -0.001074926 -0.000127685 16 8 -0.000129987 0.000146769 0.000166716 17 8 -0.000290908 0.001088651 0.000109469 18 1 -0.000089005 -0.000093383 -0.000024196 19 1 0.000063919 0.000013365 -0.000203151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088651 RMS 0.000350020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001075899 RMS 0.000189160 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -9.15D-05 DEPred=-3.59D-05 R= 2.55D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 2.0965D+00 9.1179D-01 Trust test= 2.55D+00 RLast= 3.04D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00027 0.01071 0.01534 0.01614 0.01819 Eigenvalues --- 0.01838 0.02002 0.02055 0.02133 0.02259 Eigenvalues --- 0.02358 0.04756 0.05278 0.06079 0.06884 Eigenvalues --- 0.07682 0.08480 0.10749 0.11782 0.12414 Eigenvalues --- 0.14017 0.15998 0.15999 0.16007 0.16285 Eigenvalues --- 0.18497 0.20205 0.21519 0.22002 0.22650 Eigenvalues --- 0.23954 0.24633 0.28766 0.34693 0.34828 Eigenvalues --- 0.34830 0.35075 0.35121 0.35663 0.35807 Eigenvalues --- 0.36102 0.36746 0.37069 0.38286 0.40184 Eigenvalues --- 0.44353 0.49993 0.51521 0.55582 0.58524 Eigenvalues --- 1.08246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.19405552D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02156 -0.03080 -1.38464 0.92933 -0.53545 Iteration 1 RMS(Cart)= 0.06795356 RMS(Int)= 0.01070628 Iteration 2 RMS(Cart)= 0.01026947 RMS(Int)= 0.00326692 Iteration 3 RMS(Cart)= 0.00016087 RMS(Int)= 0.00326400 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00326400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63784 -0.00032 0.00120 -0.00024 0.00166 2.63951 R2 2.64292 0.00030 -0.00330 0.00157 -0.00062 2.64230 R3 2.05777 0.00003 -0.00055 0.00025 -0.00031 2.05746 R4 2.65333 0.00037 -0.00292 0.00399 0.00067 2.65400 R5 2.05676 0.00006 0.00020 0.00042 0.00062 2.05738 R6 2.66186 -0.00025 -0.00155 0.00094 -0.00121 2.66065 R7 2.80664 0.00041 0.00133 -0.00042 0.00336 2.81000 R8 2.65101 0.00037 -0.00088 0.00281 0.00124 2.65224 R9 2.83795 0.00016 0.00130 0.00004 -0.00046 2.83749 R10 2.63841 -0.00028 0.00105 -0.00012 0.00133 2.63974 R11 2.05916 -0.00002 0.00039 0.00007 0.00045 2.05961 R12 2.05657 0.00003 -0.00051 0.00026 -0.00026 2.05631 R13 2.09017 0.00038 0.00164 0.00070 0.00233 2.09250 R14 3.46526 0.00030 -0.00469 -0.00547 -0.00783 3.45743 R15 2.08648 -0.00004 0.00281 -0.00025 0.00256 2.08904 R16 2.09884 0.00001 -0.00072 0.00072 0.00000 2.09885 R17 2.70648 0.00051 -0.00269 0.00279 -0.00261 2.70386 R18 2.10059 -0.00008 0.00165 -0.00017 0.00148 2.10207 R19 2.75810 -0.00022 0.00507 -0.00042 0.00465 2.76275 R20 3.15657 0.00108 0.00198 0.00352 0.00427 3.16085 A1 2.09521 -0.00001 -0.00163 -0.00035 -0.00147 2.09374 A2 2.09211 0.00012 -0.00196 0.00121 -0.00100 2.09111 A3 2.09585 -0.00012 0.00359 -0.00086 0.00247 2.09832 A4 2.10115 -0.00005 0.00323 0.00061 0.00281 2.10395 A5 2.08936 0.00012 -0.00363 0.00015 -0.00296 2.08639 A6 2.09268 -0.00007 0.00041 -0.00078 0.00015 2.09283 A7 2.08757 0.00011 -0.00122 -0.00040 -0.00162 2.08594 A8 2.10052 -0.00007 -0.00812 -0.00337 -0.00713 2.09338 A9 2.09493 -0.00004 0.00945 0.00380 0.00886 2.10378 A10 2.08592 -0.00012 -0.00144 -0.00102 -0.00057 2.08535 A11 2.13443 0.00026 0.01868 0.00482 0.01492 2.14935 A12 2.06272 -0.00014 -0.01731 -0.00372 -0.01436 2.04836 A13 2.10385 0.00003 0.00271 0.00101 0.00208 2.10593 A14 2.09408 -0.00014 0.00127 -0.00147 0.00061 2.09470 A15 2.08525 0.00012 -0.00397 0.00046 -0.00269 2.08255 A16 2.09259 0.00005 -0.00161 0.00018 -0.00123 2.09137 A17 2.09731 -0.00015 0.00369 -0.00120 0.00239 2.09970 A18 2.09325 0.00011 -0.00208 0.00103 -0.00115 2.09210 A19 1.94173 -0.00028 -0.00451 -0.00171 -0.00697 1.93476 A20 1.89595 0.00023 0.01070 0.00644 0.01566 1.91162 A21 1.96593 -0.00006 -0.00379 -0.00222 -0.00452 1.96142 A22 1.88620 0.00009 0.00012 -0.00170 -0.00171 1.88449 A23 1.85481 0.00008 -0.00175 0.00196 -0.00001 1.85480 A24 1.91758 -0.00005 -0.00098 -0.00302 -0.00296 1.91462 A25 1.95056 -0.00009 -0.00654 -0.00113 -0.00510 1.94546 A26 2.03023 0.00017 0.01247 0.00235 -0.00125 2.02898 A27 1.93383 -0.00002 -0.00015 -0.00020 0.00420 1.93803 A28 1.82448 0.00004 0.01030 0.00334 0.01956 1.84404 A29 1.90609 0.00012 0.00107 0.00123 0.00134 1.90743 A30 1.80924 -0.00022 -0.01750 -0.00567 -0.01885 1.79039 A31 1.87484 0.00006 0.00405 0.00154 0.00633 1.88118 A32 1.68761 0.00002 -0.01301 0.00113 -0.02190 1.66572 A33 1.96833 -0.00016 -0.00353 -0.00275 -0.00517 1.96316 A34 2.15002 -0.00029 -0.00776 -0.00360 -0.03037 2.11965 D1 -0.00848 0.00000 -0.00078 0.00190 0.00099 -0.00749 D2 3.12931 -0.00003 0.00217 -0.00204 0.00003 3.12934 D3 3.13944 0.00001 -0.00123 0.00185 0.00058 3.14003 D4 -0.00595 -0.00002 0.00173 -0.00208 -0.00038 -0.00633 D5 -0.00042 0.00002 0.00285 0.00139 0.00424 0.00382 D6 -3.13425 0.00000 0.00315 -0.00092 0.00233 -3.13192 D7 3.13483 0.00001 0.00328 0.00145 0.00463 3.13946 D8 0.00100 -0.00001 0.00357 -0.00087 0.00273 0.00373 D9 0.00711 -0.00002 -0.00320 -0.00358 -0.00669 0.00042 D10 3.12846 -0.00004 0.00205 -0.00158 0.00031 3.12878 D11 -3.13067 0.00001 -0.00614 0.00037 -0.00572 -3.13639 D12 -0.00932 -0.00001 -0.00089 0.00236 0.00129 -0.00804 D13 0.00308 0.00002 0.00508 0.00197 0.00713 0.01021 D14 -3.12191 -0.00007 0.01266 -0.00370 0.00816 -3.11375 D15 -3.11834 0.00004 0.00012 0.00006 0.00028 -3.11806 D16 0.03986 -0.00004 0.00771 -0.00561 0.00130 0.04116 D17 1.83444 -0.00016 -0.06688 -0.01925 -0.08589 1.74856 D18 -2.37459 -0.00008 -0.06267 -0.01830 -0.08234 -2.45694 D19 -0.24612 -0.00002 -0.05887 -0.01906 -0.07806 -0.32418 D20 -1.32748 -0.00019 -0.06177 -0.01729 -0.07893 -1.40641 D21 0.74667 -0.00011 -0.05755 -0.01634 -0.07539 0.67128 D22 2.87514 -0.00005 -0.05375 -0.01710 -0.07111 2.80404 D23 -0.01199 0.00000 -0.00305 0.00131 -0.00198 -0.01397 D24 3.12741 -0.00002 -0.00107 -0.00147 -0.00281 3.12461 D25 3.11367 0.00009 -0.01009 0.00682 -0.00267 3.11100 D26 -0.03011 0.00007 -0.00812 0.00405 -0.00350 -0.03361 D27 -2.52267 0.00015 0.11745 0.03549 0.15612 -2.36655 D28 -0.42949 0.00027 0.13522 0.04082 0.17737 -0.25212 D29 1.63040 0.00007 0.12090 0.03484 0.15500 1.78540 D30 0.63532 0.00007 0.12485 0.02987 0.15701 0.79233 D31 2.72850 0.00018 0.14261 0.03520 0.17826 2.90676 D32 -1.49480 -0.00001 0.12829 0.02922 0.15589 -1.33891 D33 0.01070 -0.00002 -0.00092 -0.00299 -0.00374 0.00696 D34 -3.13864 0.00000 -0.00119 -0.00069 -0.00183 -3.14047 D35 -3.12872 0.00001 -0.00290 -0.00023 -0.00292 -3.13164 D36 0.00513 0.00002 -0.00317 0.00207 -0.00101 0.00412 D37 0.99199 0.00009 -0.01803 0.00699 -0.01022 0.98176 D38 -1.04039 0.00023 -0.00998 0.00907 0.00253 -1.03786 D39 3.10074 -0.00007 -0.01718 0.00768 -0.01050 3.09024 D40 1.06836 0.00007 -0.00913 0.00976 0.00225 1.07061 D41 -1.16569 0.00005 -0.01975 0.00745 -0.01303 -1.17872 D42 3.08512 0.00019 -0.01171 0.00953 -0.00029 3.08484 D43 -0.11347 -0.00012 -0.22074 -0.04832 -0.26663 -0.38010 D44 2.04633 -0.00009 -0.21373 -0.04570 -0.25885 1.78748 D45 -2.24049 -0.00003 -0.21535 -0.04530 -0.25755 -2.49804 D46 0.76753 -0.00022 0.15294 0.02413 0.17382 0.94135 D47 -1.18897 -0.00025 0.15587 0.02265 0.17897 -1.01000 Item Value Threshold Converged? Maximum Force 0.001076 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.322710 0.001800 NO RMS Displacement 0.074023 0.001200 NO Predicted change in Energy=-7.830811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.715220 -1.030084 -0.096894 2 6 0 1.514500 -1.410413 0.506911 3 6 0 0.451594 -0.499235 0.618416 4 6 0 0.602204 0.807156 0.115428 5 6 0 1.808203 1.175229 -0.500947 6 6 0 2.862393 0.264552 -0.604190 7 1 0 -0.884527 -0.571699 2.297427 8 1 0 3.531952 -1.745731 -0.175650 9 1 0 1.403298 -2.423692 0.889288 10 6 0 -0.826509 -0.923365 1.249054 11 6 0 -0.466702 1.856298 0.221959 12 1 0 1.928499 2.179277 -0.907519 13 1 0 3.792166 0.563972 -1.083716 14 1 0 -0.590896 2.408516 -0.733656 15 16 0 -2.232242 -0.196299 0.331066 16 8 0 -2.111961 -0.605655 -1.067273 17 8 0 -1.774365 1.394078 0.573563 18 1 0 -0.237791 2.578401 1.036529 19 1 0 -0.933645 -2.023051 1.284839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.432586 1.404439 0.000000 4 C 2.808090 2.429641 1.407955 0.000000 5 C 2.418542 2.790625 2.428413 1.403506 0.000000 6 C 1.398246 2.420098 2.808930 2.433254 1.396892 7 H 4.347537 3.108813 2.146986 2.978713 4.258339 8 H 1.088762 2.156024 3.416562 3.896842 3.407218 9 H 2.153099 1.088720 2.163942 3.417453 3.879295 10 C 3.790358 2.503660 1.486990 2.514166 3.795827 11 C 4.307842 3.831156 2.559097 1.501535 2.482265 12 H 3.402358 3.880449 3.418209 2.165224 1.089901 13 H 2.162092 3.408233 3.897061 3.416569 2.156239 14 H 4.812467 4.533863 3.371928 2.169973 2.707549 15 S 5.035447 3.942470 2.716121 3.014549 4.347244 16 O 4.942010 4.034466 3.069966 3.280474 4.342805 17 O 5.146111 4.322759 2.922591 2.490471 3.746633 18 H 4.798551 4.388810 3.181495 2.165947 2.918701 19 H 4.026088 2.640816 2.164491 3.425846 4.575560 6 7 8 9 10 6 C 0.000000 7 H 4.812287 0.000000 8 H 2.161757 5.196128 0.000000 9 H 3.403835 3.262955 2.474851 0.000000 10 C 4.295772 1.107304 4.658567 2.711540 0.000000 11 C 3.781408 3.221384 5.396475 4.718107 2.985115 12 H 2.151822 5.074708 4.302602 4.969071 4.676245 13 H 1.088152 5.881610 2.495400 4.304134 5.383878 14 H 4.066761 4.260911 5.879371 5.473662 3.884338 15 S 5.200230 2.413262 5.990278 4.300004 1.829593 16 O 5.071085 3.581753 5.826536 4.414797 2.668089 17 O 4.915532 2.761847 6.211016 4.977207 2.593311 18 H 4.202023 3.454165 5.863314 5.266477 3.557263 19 H 4.817828 1.770358 4.706537 2.403804 1.105471 11 12 13 14 15 11 C 0.000000 12 H 2.667776 0.000000 13 H 4.638195 2.472551 0.000000 14 H 1.110661 2.535770 4.768240 0.000000 15 S 2.709647 4.948659 6.234830 3.257715 0.000000 16 O 3.229583 4.909856 6.018888 3.392663 1.461982 17 O 1.430824 4.064646 5.867020 2.034332 1.672649 18 H 1.112366 2.937931 4.979349 1.813036 3.489193 19 H 4.049332 5.536954 5.885238 4.881657 2.435787 16 17 18 19 16 O 0.000000 17 O 2.608686 0.000000 18 H 4.251671 1.994497 0.000000 19 H 2.988289 3.590194 4.660389 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876178 -0.873486 -0.141953 2 6 0 1.655299 -1.425427 0.252735 3 6 0 0.522636 -0.610914 0.414258 4 6 0 0.623465 0.772841 0.174688 5 6 0 1.851661 1.315406 -0.233950 6 6 0 2.974860 0.499359 -0.388225 7 1 0 -0.956072 -1.069801 1.901670 8 1 0 3.746999 -1.515855 -0.262101 9 1 0 1.583397 -2.496950 0.431562 10 6 0 -0.774376 -1.215081 0.819080 11 6 0 -0.524814 1.723266 0.355672 12 1 0 1.935540 2.382908 -0.437144 13 1 0 3.921004 0.933814 -0.704667 14 1 0 -0.599059 2.437113 -0.491959 15 16 0 -2.137403 -0.407020 -0.095581 16 8 0 -1.856844 -0.539893 -1.524225 17 8 0 -1.822222 1.132406 0.477639 18 1 0 -0.426886 2.291386 1.306991 19 1 0 -0.803408 -2.306183 0.643807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0281033 0.7735813 0.6513653 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 344.4341794320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 -0.018838 -0.002086 -0.001877 Ang= -2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774322574246E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-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 -0.001187758 -0.000455112 0.000617698 2 6 0.001159844 -0.000214302 -0.000499167 3 6 -0.000130952 0.000315436 -0.000287252 4 6 0.001172068 -0.000045048 0.001063965 5 6 0.001428936 -0.000703470 -0.000354749 6 6 -0.000998440 0.000876685 -0.000008411 7 1 0.000099160 0.000043222 0.000164865 8 1 0.000133154 0.000169254 -0.000122009 9 1 -0.000190444 0.000139061 0.000023196 10 6 0.000291088 -0.001896061 -0.000307804 11 6 -0.000789030 0.001117638 0.000181568 12 1 -0.000231231 -0.000048816 0.000200979 13 1 0.000139151 -0.000224309 0.000069216 14 1 -0.000032762 -0.000240944 -0.000221562 15 16 -0.000804902 -0.002409402 -0.000410930 16 8 -0.000258314 0.000630643 0.001111237 17 8 -0.000456888 0.002542383 -0.000884257 18 1 0.000362728 0.000023630 -0.000249702 19 1 0.000294591 0.000379512 -0.000086879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542383 RMS 0.000762011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002446508 RMS 0.000447473 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 Swapping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -1.10D-04 DEPred=-7.83D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 6.84D-01 DXNew= 2.0965D+00 2.0535D+00 Trust test= 1.41D+00 RLast= 6.84D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00029 0.01077 0.01536 0.01612 0.01810 Eigenvalues --- 0.01843 0.02011 0.02058 0.02144 0.02354 Eigenvalues --- 0.02376 0.04792 0.05508 0.06003 0.07008 Eigenvalues --- 0.07659 0.08449 0.10910 0.11804 0.12390 Eigenvalues --- 0.14082 0.15998 0.15999 0.16007 0.16250 Eigenvalues --- 0.18349 0.20127 0.21310 0.22002 0.22730 Eigenvalues --- 0.23880 0.24732 0.28550 0.34687 0.34828 Eigenvalues --- 0.34830 0.35063 0.35118 0.35678 0.35800 Eigenvalues --- 0.36074 0.36741 0.37048 0.38757 0.40164 Eigenvalues --- 0.44834 0.51004 0.51536 0.55862 0.58881 Eigenvalues --- 1.08826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.04238872D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51214 1.05775 0.37966 -1.08248 0.13292 Iteration 1 RMS(Cart)= 0.02820317 RMS(Int)= 0.00140534 Iteration 2 RMS(Cart)= 0.00069213 RMS(Int)= 0.00128666 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00128666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63951 -0.00118 0.00215 -0.00152 0.00093 2.64043 R2 2.64230 0.00010 -0.00370 0.00146 -0.00176 2.64054 R3 2.05746 0.00000 -0.00017 -0.00005 -0.00022 2.05724 R4 2.65400 0.00009 -0.00357 0.00250 -0.00125 2.65275 R5 2.05738 -0.00010 -0.00023 0.00028 0.00005 2.05744 R6 2.66065 0.00041 0.00037 0.00038 0.00032 2.66096 R7 2.81000 0.00005 -0.00200 0.00111 -0.00001 2.80999 R8 2.65224 0.00029 -0.00307 0.00275 -0.00061 2.65163 R9 2.83749 0.00153 0.00131 0.00004 0.00058 2.83807 R10 2.63974 -0.00100 0.00219 -0.00146 0.00091 2.64065 R11 2.05961 -0.00015 0.00030 -0.00013 0.00017 2.05979 R12 2.05631 0.00003 -0.00019 -0.00002 -0.00021 2.05610 R13 2.09250 0.00016 -0.00140 0.00180 0.00040 2.09290 R14 3.45743 0.00082 0.00048 -0.00573 -0.00410 3.45333 R15 2.08904 -0.00041 0.00265 -0.00056 0.00209 2.09113 R16 2.09885 0.00007 -0.00113 0.00072 -0.00041 2.09843 R17 2.70386 0.00077 -0.00041 0.00130 -0.00011 2.70376 R18 2.10207 -0.00009 0.00074 -0.00028 0.00047 2.10254 R19 2.76275 -0.00126 0.00248 -0.00009 0.00240 2.76514 R20 3.16085 0.00245 0.00735 0.00358 0.01040 3.17125 A1 2.09374 0.00018 -0.00059 -0.00004 -0.00044 2.09330 A2 2.09111 0.00017 -0.00205 0.00105 -0.00110 2.09001 A3 2.09832 -0.00034 0.00264 -0.00101 0.00154 2.09986 A4 2.10395 -0.00011 0.00121 0.00067 0.00139 2.10535 A5 2.08639 0.00028 -0.00250 0.00043 -0.00183 2.08456 A6 2.09283 -0.00016 0.00130 -0.00109 0.00044 2.09327 A7 2.08594 0.00012 -0.00043 -0.00063 -0.00102 2.08493 A8 2.09338 -0.00057 -0.00155 -0.00430 -0.00391 2.08947 A9 2.10378 0.00045 0.00197 0.00497 0.00495 2.10873 A10 2.08535 -0.00041 -0.00042 -0.00056 -0.00022 2.08513 A11 2.14935 0.00032 0.00333 0.00495 0.00469 2.15404 A12 2.04836 0.00010 -0.00296 -0.00429 -0.00444 2.04392 A13 2.10593 0.00001 0.00116 0.00045 0.00089 2.10682 A14 2.09470 -0.00027 0.00122 -0.00104 0.00053 2.09523 A15 2.08255 0.00027 -0.00237 0.00059 -0.00142 2.08113 A16 2.09137 0.00022 -0.00089 0.00014 -0.00067 2.09070 A17 2.09970 -0.00039 0.00288 -0.00119 0.00164 2.10135 A18 2.09210 0.00017 -0.00199 0.00106 -0.00097 2.09113 A19 1.93476 -0.00027 0.00327 -0.00489 -0.00162 1.93314 A20 1.91162 -0.00002 0.00149 0.00914 0.00922 1.92084 A21 1.96142 0.00001 -0.00123 -0.00301 -0.00357 1.95784 A22 1.88449 -0.00003 0.00334 -0.00299 0.00054 1.88504 A23 1.85480 0.00004 -0.00385 0.00309 -0.00094 1.85385 A24 1.91462 0.00028 -0.00287 -0.00167 -0.00392 1.91070 A25 1.94546 -0.00026 -0.00057 -0.00109 -0.00084 1.94461 A26 2.02898 -0.00009 0.00697 -0.00208 -0.00139 2.02758 A27 1.93803 -0.00010 -0.00088 0.00062 0.00173 1.93976 A28 1.84404 0.00023 -0.00282 0.00700 0.00690 1.85094 A29 1.90743 0.00011 -0.00151 0.00230 0.00045 1.90788 A30 1.79039 0.00016 -0.00161 -0.00662 -0.00698 1.78341 A31 1.88118 -0.00009 0.00038 0.00214 0.00256 1.88373 A32 1.66572 0.00064 0.00591 -0.00294 -0.00119 1.66453 A33 1.96316 -0.00063 -0.00822 -0.00252 -0.01002 1.95314 A34 2.11965 -0.00043 0.00327 -0.01009 -0.01321 2.10644 D1 -0.00749 -0.00003 -0.00096 0.00021 -0.00085 -0.00834 D2 3.12934 -0.00003 0.00045 -0.00013 0.00011 3.12945 D3 3.14003 -0.00001 -0.00105 0.00016 -0.00088 3.13915 D4 -0.00633 -0.00001 0.00036 -0.00018 0.00009 -0.00624 D5 0.00382 0.00000 0.00259 0.00010 0.00276 0.00658 D6 -3.13192 0.00001 0.00295 -0.00025 0.00279 -3.12913 D7 3.13946 -0.00003 0.00266 0.00016 0.00278 -3.14095 D8 0.00373 -0.00001 0.00302 -0.00019 0.00280 0.00653 D9 0.00042 0.00002 -0.00363 0.00031 -0.00337 -0.00295 D10 3.12878 -0.00004 -0.00484 0.00350 -0.00178 3.12699 D11 -3.13639 0.00002 -0.00502 0.00065 -0.00433 -3.14072 D12 -0.00804 -0.00005 -0.00624 0.00383 -0.00274 -0.01078 D13 0.01021 0.00003 0.00657 -0.00116 0.00564 0.01585 D14 -3.11375 -0.00033 0.01122 -0.00809 0.00306 -3.11069 D15 -3.11806 0.00010 0.00788 -0.00429 0.00410 -3.11396 D16 0.04116 -0.00026 0.01253 -0.01122 0.00152 0.04269 D17 1.74856 -0.00003 -0.01211 -0.03013 -0.04193 1.70663 D18 -2.45694 -0.00025 -0.00516 -0.03106 -0.03640 -2.49334 D19 -0.32418 0.00010 -0.00854 -0.02874 -0.03730 -0.36148 D20 -1.40641 -0.00010 -0.01340 -0.02696 -0.04037 -1.44678 D21 0.67128 -0.00031 -0.00644 -0.02789 -0.03484 0.63645 D22 2.80404 0.00003 -0.00982 -0.02557 -0.03574 2.76830 D23 -0.01397 -0.00007 -0.00498 0.00148 -0.00379 -0.01776 D24 3.12461 -0.00006 -0.00353 0.00094 -0.00278 3.12183 D25 3.11100 0.00027 -0.00949 0.00810 -0.00128 3.10971 D26 -0.03361 0.00028 -0.00804 0.00757 -0.00027 -0.03389 D27 -2.36655 0.00047 -0.01577 0.06610 0.05187 -2.31468 D28 -0.25212 0.00051 -0.01488 0.07307 0.05943 -0.19268 D29 1.78540 0.00059 -0.01284 0.06347 0.05067 1.83606 D30 0.79233 0.00013 -0.01116 0.05927 0.04932 0.84164 D31 2.90676 0.00017 -0.01026 0.06624 0.05687 2.96364 D32 -1.33891 0.00024 -0.00822 0.05664 0.04811 -1.29080 D33 0.00696 0.00006 0.00041 -0.00095 -0.00043 0.00653 D34 -3.14047 0.00004 0.00008 -0.00061 -0.00045 -3.14092 D35 -3.13164 0.00005 -0.00104 -0.00041 -0.00144 -3.13308 D36 0.00412 0.00003 -0.00137 -0.00007 -0.00146 0.00266 D37 0.98176 0.00018 -0.00535 0.01142 0.00606 0.98782 D38 -1.03786 0.00063 0.00104 0.01477 0.01671 -1.02115 D39 3.09024 -0.00018 0.00130 0.00905 0.00990 3.10013 D40 1.07061 0.00027 0.00769 0.01240 0.02056 1.09116 D41 -1.17872 -0.00001 -0.00297 0.01019 0.00701 -1.17171 D42 3.08484 0.00044 0.00342 0.01354 0.01767 3.10250 D43 -0.38010 0.00025 0.00928 -0.08724 -0.07648 -0.45658 D44 1.78748 0.00004 0.01068 -0.08455 -0.07309 1.71439 D45 -2.49804 0.00031 0.00747 -0.08212 -0.07291 -2.57095 D46 0.94135 -0.00066 -0.00409 0.04487 0.03930 0.98065 D47 -1.01000 -0.00070 -0.00479 0.04459 0.03968 -0.97032 Item Value Threshold Converged? Maximum Force 0.002447 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.100656 0.001800 NO RMS Displacement 0.028139 0.001200 NO Predicted change in Energy=-6.198091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722315 -1.025718 -0.084590 2 6 0 1.518577 -1.408555 0.512720 3 6 0 0.450942 -0.502815 0.614612 4 6 0 0.600949 0.803843 0.111671 5 6 0 1.808285 1.173576 -0.500337 6 6 0 2.866994 0.266579 -0.595983 7 1 0 -0.874708 -0.621930 2.297972 8 1 0 3.541776 -1.739033 -0.153970 9 1 0 1.410797 -2.421035 0.898258 10 6 0 -0.827512 -0.937372 1.237378 11 6 0 -0.467493 1.854891 0.207908 12 1 0 1.928030 2.176779 -0.909395 13 1 0 3.796961 0.569004 -1.072985 14 1 0 -0.620038 2.368307 -0.764828 15 16 0 -2.240909 -0.181322 0.359783 16 8 0 -2.144994 -0.552390 -1.052383 17 8 0 -1.760056 1.404522 0.624496 18 1 0 -0.219282 2.609217 0.987199 19 1 0 -0.939244 -2.038293 1.237109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397258 0.000000 3 C 2.433403 1.403777 0.000000 4 C 2.808204 2.428494 1.408122 0.000000 5 C 2.417683 2.788837 2.428122 1.403181 0.000000 6 C 1.397314 2.419406 2.809771 2.434007 1.397374 7 H 4.333385 3.087672 2.145982 2.998384 4.272333 8 H 1.088645 2.155696 3.416461 3.896825 3.407088 9 H 2.152436 1.088748 2.163642 3.416784 3.877537 10 C 3.789021 2.500255 1.486984 2.517845 3.797786 11 C 4.307939 3.832422 2.562754 1.501843 2.478905 12 H 3.401055 3.878747 3.418276 2.165335 1.089992 13 H 2.162157 3.408259 3.897771 3.416585 2.155983 14 H 4.811804 4.524432 3.360535 2.169471 2.719208 15 S 5.054114 3.957679 2.722931 3.017990 4.355632 16 O 4.985115 4.074840 3.085485 3.276369 4.348808 17 O 5.147866 4.321496 2.920025 2.489608 3.748552 18 H 4.797341 4.403155 3.205115 2.167649 2.895662 19 H 4.022339 2.638597 2.162825 3.422943 4.569873 6 7 8 9 10 6 C 0.000000 7 H 4.812978 0.000000 8 H 2.161755 5.173516 0.000000 9 H 3.402431 3.227927 2.472525 0.000000 10 C 4.296520 1.107516 4.655017 2.706711 0.000000 11 C 3.779918 3.266318 5.396432 4.721027 2.997691 12 H 2.151451 5.096599 4.302141 4.967397 4.679699 13 H 1.088039 5.882701 2.497347 4.303477 5.384486 14 H 4.074943 4.288020 5.879123 5.461497 3.870321 15 S 5.215820 2.411891 6.010811 4.317549 1.827423 16 O 5.098926 3.583761 5.878318 4.465478 2.669640 17 O 4.918747 2.773242 6.212678 4.976358 2.594172 18 H 4.185632 3.547960 5.861323 5.288526 3.607052 19 H 4.812495 1.770786 4.701510 2.404995 1.106577 11 12 13 14 15 11 C 0.000000 12 H 2.662801 0.000000 13 H 4.634626 2.470749 0.000000 14 H 1.110442 2.559343 4.779365 0.000000 15 S 2.704484 4.954947 6.250734 3.223753 0.000000 16 O 3.193328 4.904930 6.046882 3.307363 1.463251 17 O 1.430767 4.068314 5.870261 2.039299 1.678152 18 H 1.112614 2.897417 4.953487 1.813350 3.502532 19 H 4.054465 5.531326 5.879300 4.850543 2.431538 16 17 18 19 16 O 0.000000 17 O 2.605687 0.000000 18 H 4.226585 1.989177 0.000000 19 H 2.983876 3.591936 4.709581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888572 -0.865156 -0.139836 2 6 0 1.666234 -1.426242 0.238852 3 6 0 0.527184 -0.620684 0.394512 4 6 0 0.623596 0.765932 0.169105 5 6 0 1.851921 1.317300 -0.226027 6 6 0 2.981612 0.508771 -0.376805 7 1 0 -0.940462 -1.145057 1.869737 8 1 0 3.763397 -1.502934 -0.254151 9 1 0 1.600318 -2.499374 0.410363 10 6 0 -0.767758 -1.241662 0.780043 11 6 0 -0.526904 1.714768 0.346842 12 1 0 1.932678 2.386677 -0.420948 13 1 0 3.926923 0.951831 -0.683260 14 1 0 -0.624670 2.400622 -0.520986 15 16 0 -2.144616 -0.408864 -0.086089 16 8 0 -1.885608 -0.487717 -1.524074 17 8 0 -1.814884 1.118224 0.526672 18 1 0 -0.413299 2.313241 1.277881 19 1 0 -0.793836 -2.325393 0.557872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404828 0.7696499 0.6483825 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 344.3316583264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.007119 -0.001385 -0.000305 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774977941286E-01 A.U. after 17 cycles NFock= 16 Conv=0.24D-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 -0.001382715 -0.000908877 0.000834741 2 6 0.001744289 -0.000588549 -0.000533877 3 6 -0.000335383 0.000800616 -0.000554583 4 6 0.001101175 0.000084292 0.001046253 5 6 0.001868963 -0.000685406 -0.000359793 6 6 -0.001179736 0.001380113 -0.000199022 7 1 0.000064072 0.000163294 0.000160021 8 1 0.000212186 0.000180238 -0.000185412 9 1 -0.000255799 0.000099886 0.000007882 10 6 -0.000005918 -0.002408041 -0.000169796 11 6 -0.001497803 0.000995087 0.000764148 12 1 -0.000295344 -0.000048725 0.000233827 13 1 0.000235301 -0.000268770 0.000091190 14 1 -0.000083498 -0.000317016 -0.000297707 15 16 -0.000470995 -0.001092939 -0.001120229 16 8 -0.000305642 0.000621819 0.001843642 17 8 -0.000420828 0.001339186 -0.001193410 18 1 0.000640453 0.000082501 -0.000391920 19 1 0.000367221 0.000571289 0.000024043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408041 RMS 0.000829870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001957000 RMS 0.000441209 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= -6.55D-05 DEPred=-6.20D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 3.4535D+00 6.5105D-01 Trust test= 1.06D+00 RLast= 2.17D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00040 0.00849 0.01536 0.01620 0.01810 Eigenvalues --- 0.01845 0.02005 0.02054 0.02135 0.02342 Eigenvalues --- 0.02356 0.04573 0.05435 0.05984 0.06844 Eigenvalues --- 0.07612 0.08483 0.10951 0.11856 0.12290 Eigenvalues --- 0.14438 0.15995 0.15999 0.16007 0.16360 Eigenvalues --- 0.17846 0.19705 0.21024 0.22002 0.22703 Eigenvalues --- 0.23882 0.24685 0.28472 0.34708 0.34822 Eigenvalues --- 0.34832 0.35040 0.35091 0.35723 0.35806 Eigenvalues --- 0.36190 0.36741 0.37006 0.38532 0.40140 Eigenvalues --- 0.45154 0.51369 0.51761 0.55961 0.58028 Eigenvalues --- 1.09915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.98465664D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.05968 -2.12161 -1.46520 1.06026 0.46687 Iteration 1 RMS(Cart)= 0.02596215 RMS(Int)= 0.00390443 Iteration 2 RMS(Cart)= 0.00045166 RMS(Int)= 0.00388650 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00388650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64043 -0.00126 -0.00020 -0.00111 -0.00218 2.63825 R2 2.64054 0.00057 -0.00086 0.00166 -0.00055 2.63999 R3 2.05724 0.00005 0.00013 0.00004 0.00016 2.05740 R4 2.65275 0.00067 -0.00090 0.00181 0.00136 2.65412 R5 2.05744 -0.00006 -0.00039 0.00030 -0.00009 2.05734 R6 2.66096 0.00039 0.00100 -0.00185 -0.00004 2.66092 R7 2.80999 0.00040 -0.00057 0.00198 -0.00174 2.80826 R8 2.65163 0.00052 -0.00127 0.00115 0.00074 2.65237 R9 2.83807 0.00154 0.00159 0.00022 0.00427 2.84234 R10 2.64065 -0.00108 0.00003 -0.00131 -0.00175 2.63891 R11 2.05979 -0.00017 -0.00040 0.00006 -0.00034 2.05945 R12 2.05610 0.00009 0.00015 0.00002 0.00017 2.05627 R13 2.09290 0.00020 -0.00086 0.00162 0.00076 2.09366 R14 3.45333 0.00090 0.00025 -0.00039 -0.00318 3.45014 R15 2.09113 -0.00061 0.00032 0.00023 0.00055 2.09167 R16 2.09843 0.00013 0.00007 -0.00064 -0.00057 2.09786 R17 2.70376 0.00039 -0.00139 0.00009 0.00208 2.70584 R18 2.10254 -0.00008 -0.00030 -0.00010 -0.00040 2.10214 R19 2.76514 -0.00196 -0.00088 0.00039 -0.00049 2.76465 R20 3.17125 0.00122 0.01634 0.00114 0.01894 3.19019 A1 2.09330 0.00017 0.00070 -0.00036 -0.00029 2.09301 A2 2.09001 0.00025 0.00030 0.00075 0.00137 2.09138 A3 2.09986 -0.00042 -0.00100 -0.00038 -0.00107 2.09879 A4 2.10535 -0.00022 -0.00087 0.00067 0.00102 2.10636 A5 2.08456 0.00038 0.00074 0.00029 0.00043 2.08499 A6 2.09327 -0.00016 0.00013 -0.00096 -0.00144 2.09183 A7 2.08493 0.00016 0.00001 -0.00065 -0.00052 2.08440 A8 2.08947 -0.00050 -0.00032 -0.00388 -0.00932 2.08015 A9 2.10873 0.00034 0.00023 0.00459 0.00988 2.11860 A10 2.08513 -0.00039 0.00063 0.00030 -0.00150 2.08363 A11 2.15404 0.00011 -0.00867 0.00268 0.00465 2.15869 A12 2.04392 0.00028 0.00823 -0.00302 -0.00306 2.04086 A13 2.10682 -0.00001 -0.00100 0.00050 0.00154 2.10836 A14 2.09523 -0.00034 -0.00054 -0.00100 -0.00256 2.09267 A15 2.08113 0.00035 0.00154 0.00050 0.00102 2.08215 A16 2.09070 0.00029 0.00039 -0.00039 -0.00022 2.09047 A17 2.10135 -0.00050 -0.00099 -0.00036 -0.00123 2.10012 A18 2.09113 0.00022 0.00060 0.00075 0.00146 2.09258 A19 1.93314 -0.00027 0.00052 -0.00377 -0.00296 1.93019 A20 1.92084 -0.00012 0.00486 0.00607 0.01334 1.93418 A21 1.95784 0.00005 -0.00311 -0.00179 -0.00644 1.95141 A22 1.88504 -0.00007 0.00219 -0.00261 -0.00049 1.88455 A23 1.85385 0.00004 -0.00112 0.00151 0.00070 1.85456 A24 1.91070 0.00037 -0.00355 0.00033 -0.00459 1.90612 A25 1.94461 -0.00034 0.00200 -0.00207 -0.00315 1.94147 A26 2.02758 -0.00002 -0.01004 -0.00305 0.00642 2.03400 A27 1.93976 -0.00027 0.00019 0.00268 -0.00270 1.93706 A28 1.85094 0.00013 0.00105 0.00293 -0.00343 1.84751 A29 1.90788 0.00013 -0.00060 0.00211 0.00258 1.91047 A30 1.78341 0.00045 0.00788 -0.00232 0.00061 1.78402 A31 1.88373 -0.00014 -0.00110 0.00144 -0.00001 1.88373 A32 1.66453 0.00063 0.01242 -0.00361 0.02084 1.68537 A33 1.95314 -0.00046 -0.01458 -0.00047 -0.01693 1.93621 A34 2.10644 -0.00012 -0.00987 -0.00805 0.00370 2.11013 D1 -0.00834 0.00000 -0.00113 0.00192 0.00099 -0.00735 D2 3.12945 -0.00002 -0.00192 0.00282 0.00113 3.13058 D3 3.13915 0.00001 -0.00033 -0.00015 -0.00045 3.13870 D4 -0.00624 -0.00001 -0.00112 0.00074 -0.00031 -0.00655 D5 0.00658 -0.00003 0.00136 -0.00261 -0.00128 0.00530 D6 -3.12913 -0.00002 0.00131 -0.00282 -0.00168 -3.13081 D7 -3.14095 -0.00003 0.00057 -0.00052 0.00018 -3.14077 D8 0.00653 -0.00003 0.00052 -0.00073 -0.00023 0.00631 D9 -0.00295 0.00002 -0.00157 0.00181 0.00016 -0.00279 D10 3.12699 0.00000 -0.00444 0.00798 0.00394 3.13093 D11 -3.14072 0.00004 -0.00079 0.00091 0.00003 -3.14070 D12 -0.01078 0.00002 -0.00366 0.00707 0.00380 -0.00698 D13 0.01585 -0.00001 0.00397 -0.00481 -0.00104 0.01480 D14 -3.11069 -0.00036 -0.01243 -0.00215 -0.01391 -3.12460 D15 -3.11396 0.00002 0.00669 -0.01099 -0.00477 -3.11874 D16 0.04269 -0.00033 -0.00972 -0.00833 -0.01764 0.02505 D17 1.70663 0.00005 -0.00644 -0.02775 -0.03457 1.67206 D18 -2.49334 -0.00028 -0.00029 -0.02948 -0.02847 -2.52180 D19 -0.36148 0.00015 -0.00355 -0.02597 -0.02933 -0.39081 D20 -1.44678 0.00002 -0.00923 -0.02153 -0.03079 -1.47756 D21 0.63645 -0.00031 -0.00308 -0.02327 -0.02469 0.61176 D22 2.76830 0.00012 -0.00634 -0.01975 -0.02555 2.74275 D23 -0.01776 -0.00001 -0.00381 0.00416 0.00075 -0.01701 D24 3.12183 -0.00003 -0.00342 0.00522 0.00218 3.12401 D25 3.10971 0.00031 0.01180 0.00171 0.01283 3.12254 D26 -0.03389 0.00030 0.01219 0.00277 0.01425 -0.01963 D27 -2.31468 0.00049 -0.01819 0.05701 0.03487 -2.27981 D28 -0.19268 0.00038 -0.02256 0.05695 0.03254 -0.16015 D29 1.83606 0.00075 -0.01894 0.05386 0.03566 1.87172 D30 0.84164 0.00016 -0.03433 0.05958 0.02228 0.86392 D31 2.96364 0.00004 -0.03871 0.05952 0.01995 2.98359 D32 -1.29080 0.00041 -0.03508 0.05643 0.02307 -1.26773 D33 0.00653 0.00004 0.00110 -0.00045 0.00041 0.00694 D34 -3.14092 0.00003 0.00114 -0.00024 0.00081 -3.14011 D35 -3.13308 0.00006 0.00073 -0.00150 -0.00100 -3.13408 D36 0.00266 0.00005 0.00077 -0.00129 -0.00061 0.00205 D37 0.98782 0.00031 0.02763 0.01145 0.03867 1.02649 D38 -1.02115 0.00059 0.03876 0.01304 0.04859 -0.97256 D39 3.10013 -0.00013 0.03264 0.00886 0.04281 -3.14025 D40 1.09116 0.00015 0.04377 0.01045 0.05272 1.14389 D41 -1.17171 0.00007 0.03069 0.00941 0.04097 -1.13074 D42 3.10250 0.00036 0.04182 0.01100 0.05089 -3.12980 D43 -0.45658 0.00032 0.07858 -0.06880 0.00599 -0.45059 D44 1.71439 -0.00003 0.07584 -0.07127 0.00353 1.71792 D45 -2.57095 0.00035 0.07816 -0.06883 0.00537 -2.56557 D46 0.98065 -0.00060 -0.07979 0.03500 -0.04074 0.93992 D47 -0.97032 -0.00061 -0.08118 0.03523 -0.04584 -1.01615 Item Value Threshold Converged? Maximum Force 0.001957 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.129046 0.001800 NO RMS Displacement 0.025996 0.001200 NO Predicted change in Energy=-1.309198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725837 -1.023974 -0.078935 2 6 0 1.519251 -1.407132 0.509661 3 6 0 0.450918 -0.500889 0.609665 4 6 0 0.604758 0.807527 0.112548 5 6 0 1.817230 1.177073 -0.490246 6 6 0 2.875087 0.270238 -0.583327 7 1 0 -0.854635 -0.667276 2.301363 8 1 0 3.545782 -1.737019 -0.146706 9 1 0 1.407583 -2.420735 0.890983 10 6 0 -0.823149 -0.948280 1.230136 11 6 0 -0.466934 1.860153 0.188545 12 1 0 1.939669 2.182462 -0.892611 13 1 0 3.809130 0.572803 -1.052416 14 1 0 -0.622572 2.347445 -0.796713 15 16 0 -2.254830 -0.174726 0.402354 16 8 0 -2.213283 -0.547945 -1.011620 17 8 0 -1.761556 1.425216 0.618696 18 1 0 -0.213667 2.632417 0.948088 19 1 0 -0.933230 -2.049104 1.195170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396104 0.000000 3 C 2.433731 1.404498 0.000000 4 C 2.808921 2.428726 1.408100 0.000000 5 C 2.416476 2.786885 2.427380 1.403572 0.000000 6 C 1.397023 2.417951 2.809709 2.434608 1.396451 7 H 4.314259 3.064787 2.143360 3.015921 4.281772 8 H 1.088731 2.155568 3.417353 3.897634 3.405561 9 H 2.151622 1.088700 2.163367 3.416455 3.875543 10 C 3.783477 2.493285 1.486065 2.524040 3.801111 11 C 4.310861 3.837082 2.567940 1.504102 2.478863 12 H 3.400200 3.876636 3.416664 2.163973 1.089814 13 H 2.161224 3.406432 3.897810 3.417637 2.156118 14 H 4.805571 4.515625 3.353101 2.168972 2.723293 15 S 5.075421 3.971653 2.733209 3.037441 4.382439 16 O 5.048902 4.121202 3.119093 3.323012 4.415037 17 O 5.159644 4.335641 2.933429 2.497433 3.754869 18 H 4.802568 4.417373 3.220840 2.167527 2.882946 19 H 4.007868 2.626159 2.157695 3.420207 4.562223 6 7 8 9 10 6 C 0.000000 7 H 4.807410 0.000000 8 H 2.160915 5.147918 0.000000 9 H 3.401249 3.190834 2.473088 0.000000 10 C 4.295391 1.107918 4.648157 2.694312 0.000000 11 C 3.780572 3.316957 5.399438 4.725806 3.016471 12 H 2.151107 5.111811 4.300965 4.965254 4.684097 13 H 1.088130 5.876762 2.494983 4.301802 5.383470 14 H 4.073565 4.329026 5.872012 5.450265 3.874294 15 S 5.242672 2.410266 6.032357 4.323955 1.825738 16 O 5.171495 3.582739 5.943804 4.498657 2.667997 17 O 4.927199 2.834148 6.225224 4.990885 2.624491 18 H 4.179177 3.623557 5.867198 5.307171 3.643132 19 H 4.800591 1.771804 4.686105 2.389570 1.106867 11 12 13 14 15 11 C 0.000000 12 H 2.657917 0.000000 13 H 4.634866 2.472129 0.000000 14 H 1.110140 2.569337 4.780661 0.000000 15 S 2.717171 4.982679 6.280666 3.234714 0.000000 16 O 3.207657 4.971548 6.125945 3.310563 1.462991 17 O 1.431868 4.068973 5.878076 2.037443 1.688176 18 H 1.112403 2.868361 4.942361 1.814592 3.513434 19 H 4.063621 5.524358 5.866517 4.836708 2.426618 16 17 18 19 16 O 0.000000 17 O 2.599106 0.000000 18 H 4.237171 1.990425 0.000000 19 H 2.960056 3.617920 4.742938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896789 -0.872253 -0.143854 2 6 0 1.670873 -1.430323 0.223286 3 6 0 0.533110 -0.621688 0.378910 4 6 0 0.636138 0.766169 0.164473 5 6 0 1.870291 1.314087 -0.218498 6 6 0 2.997029 0.502919 -0.368637 7 1 0 -0.914183 -1.194082 1.852579 8 1 0 3.770460 -1.511803 -0.257928 9 1 0 1.598878 -2.504302 0.386541 10 6 0 -0.758067 -1.252631 0.757279 11 6 0 -0.513578 1.722628 0.324664 12 1 0 1.955630 2.384830 -0.402675 13 1 0 3.946895 0.943450 -0.664803 14 1 0 -0.608967 2.388290 -0.558629 15 16 0 -2.156573 -0.407575 -0.057201 16 8 0 -1.950346 -0.487112 -1.503398 17 8 0 -1.807635 1.140888 0.517641 18 1 0 -0.393606 2.339605 1.242480 19 1 0 -0.781605 -2.328438 0.497976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0460428 0.7632263 0.6403703 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 343.8205427688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000143 -0.002592 0.001629 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775962097435E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733863 -0.001259023 0.000798979 2 6 0.001474556 -0.000645009 -0.000324155 3 6 0.000212487 0.001561858 -0.001117593 4 6 -0.000900491 -0.000390746 0.000760372 5 6 0.001419018 -0.000061772 -0.000125067 6 6 -0.000674716 0.001611064 -0.000387481 7 1 0.000000781 0.000114589 0.000156776 8 1 0.000158459 0.000080766 -0.000181453 9 1 -0.000173857 -0.000021710 0.000016368 10 6 -0.000862962 -0.000741681 0.000355478 11 6 -0.001931051 -0.000823089 0.001027525 12 1 -0.000152884 0.000071690 0.000054758 13 1 0.000190411 -0.000147410 0.000037279 14 1 0.000068959 -0.000164190 -0.000426975 15 16 0.000880138 0.003348910 -0.001985600 16 8 -0.000148071 0.000034024 0.001746252 17 8 0.000780214 -0.002950315 -0.000216359 18 1 0.000389002 0.000100838 -0.000392437 19 1 0.000003871 0.000281207 0.000203332 ------------------------------------------------------------------- Cartesian Forces: Max 0.003348910 RMS 0.000955952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003170629 RMS 0.000494435 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 22 23 24 DE= -9.84D-05 DEPred=-1.31D-05 R= 7.52D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 3.4535D+00 5.1325D-01 Trust test= 7.52D+00 RLast= 1.71D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00031 0.00891 0.01528 0.01578 0.01811 Eigenvalues --- 0.01815 0.01925 0.02023 0.02068 0.02182 Eigenvalues --- 0.02356 0.04817 0.04984 0.05975 0.06984 Eigenvalues --- 0.07684 0.08484 0.11061 0.11861 0.12315 Eigenvalues --- 0.14552 0.15994 0.15999 0.16004 0.16132 Eigenvalues --- 0.17588 0.19826 0.21153 0.22002 0.22662 Eigenvalues --- 0.23834 0.24569 0.28311 0.34724 0.34824 Eigenvalues --- 0.34839 0.35055 0.35116 0.35693 0.35796 Eigenvalues --- 0.36085 0.36743 0.36972 0.39860 0.40538 Eigenvalues --- 0.49605 0.51108 0.51700 0.53985 0.60336 Eigenvalues --- 1.07414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.22924051D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.95765 4.43633 -5.09447 2.40400 0.21180 Iteration 1 RMS(Cart)= 0.09499048 RMS(Int)= 0.05344862 Iteration 2 RMS(Cart)= 0.05479702 RMS(Int)= 0.00422154 Iteration 3 RMS(Cart)= 0.00444785 RMS(Int)= 0.00183391 Iteration 4 RMS(Cart)= 0.00002422 RMS(Int)= 0.00183377 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00183377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63825 -0.00053 0.00214 -0.00031 0.00141 2.63966 R2 2.63999 0.00120 -0.00156 0.00321 0.00096 2.64095 R3 2.05740 0.00008 0.00000 0.00054 0.00054 2.05795 R4 2.65412 0.00108 -0.00750 0.00542 -0.00182 2.65229 R5 2.05734 0.00004 -0.00140 0.00103 -0.00036 2.05698 R6 2.66092 -0.00090 0.00409 -0.00193 0.00336 2.66428 R7 2.80826 0.00102 -0.00551 0.00318 -0.00335 2.80490 R8 2.65237 0.00070 -0.00639 0.00260 -0.00336 2.64901 R9 2.84234 -0.00050 -0.00555 -0.00014 -0.00422 2.83812 R10 2.63891 -0.00065 0.00215 -0.00023 0.00165 2.64056 R11 2.05945 0.00003 -0.00019 -0.00016 -0.00034 2.05911 R12 2.05627 0.00011 -0.00012 0.00036 0.00025 2.05652 R13 2.09366 0.00018 -0.00694 0.00317 -0.00376 2.08990 R14 3.45014 0.00011 0.01764 -0.00094 0.01506 3.46521 R15 2.09167 -0.00029 -0.00293 -0.00037 -0.00330 2.08838 R16 2.09786 0.00030 0.00015 -0.00100 -0.00085 2.09701 R17 2.70584 -0.00152 0.00214 0.00335 0.00678 2.71262 R18 2.10214 -0.00011 -0.00198 0.00000 -0.00198 2.10016 R19 2.76465 -0.00170 -0.00578 0.00024 -0.00554 2.75911 R20 3.19019 -0.00317 -0.02267 0.00249 -0.02031 3.16988 A1 2.09301 -0.00003 0.00346 -0.00076 0.00246 2.09547 A2 2.09138 0.00025 -0.00257 0.00183 -0.00062 2.09076 A3 2.09879 -0.00022 -0.00091 -0.00106 -0.00185 2.09694 A4 2.10636 -0.00026 -0.00626 0.00016 -0.00537 2.10099 A5 2.08499 0.00030 0.00276 0.00084 0.00324 2.08822 A6 2.09183 -0.00004 0.00351 -0.00103 0.00212 2.09395 A7 2.08440 0.00019 0.00299 0.00007 0.00291 2.08732 A8 2.08015 0.00038 0.02795 -0.00278 0.02217 2.10232 A9 2.11860 -0.00057 -0.03124 0.00274 -0.02535 2.09325 A10 2.08363 0.00015 0.00397 -0.00033 0.00241 2.08605 A11 2.15869 -0.00014 -0.03845 0.00198 -0.03109 2.12760 A12 2.04086 0.00000 0.03445 -0.00166 0.02852 2.06938 A13 2.10836 -0.00013 -0.00649 0.00087 -0.00455 2.10381 A14 2.09267 -0.00011 0.00458 -0.00217 0.00187 2.09455 A15 2.08215 0.00024 0.00191 0.00130 0.00267 2.08482 A16 2.09047 0.00008 0.00215 0.00009 0.00216 2.09264 A17 2.10012 -0.00026 -0.00014 -0.00169 -0.00179 2.09833 A18 2.09258 0.00018 -0.00204 0.00163 -0.00037 2.09221 A19 1.93019 -0.00005 0.02065 -0.00663 0.01361 1.94380 A20 1.93418 -0.00019 -0.04580 0.00798 -0.03587 1.89831 A21 1.95141 0.00019 0.01599 -0.00431 0.01110 1.96251 A22 1.88455 -0.00001 0.00722 -0.00071 0.00658 1.89113 A23 1.85456 -0.00006 -0.00402 0.00399 0.00029 1.85485 A24 1.90612 0.00013 0.00742 -0.00039 0.00563 1.91175 A25 1.94147 -0.00031 0.01768 -0.00136 0.01455 1.95602 A26 2.03400 0.00034 -0.01334 -0.00162 -0.00615 2.02785 A27 1.93706 -0.00035 -0.00188 0.00155 -0.00241 1.93465 A28 1.84751 -0.00006 -0.02870 -0.00019 -0.03292 1.81459 A29 1.91047 0.00008 -0.00778 0.00429 -0.00306 1.90741 A30 1.78402 0.00035 0.03335 -0.00236 0.02946 1.81348 A31 1.88373 -0.00008 -0.01098 0.00138 -0.00942 1.87431 A32 1.68537 -0.00006 0.01533 -0.00287 0.01757 1.70294 A33 1.93621 0.00043 0.02193 -0.00001 0.02064 1.95685 A34 2.11013 0.00053 0.04106 -0.00628 0.04425 2.15438 D1 -0.00735 0.00004 -0.00654 0.00587 -0.00046 -0.00781 D2 3.13058 0.00005 -0.00231 -0.00255 -0.00458 3.12600 D3 3.13870 0.00003 -0.00261 0.00349 0.00092 3.13962 D4 -0.00655 0.00004 0.00162 -0.00492 -0.00320 -0.00975 D5 0.00530 -0.00006 -0.00207 0.00006 -0.00207 0.00323 D6 -3.13081 -0.00005 0.00367 -0.00508 -0.00156 -3.13237 D7 -3.14077 -0.00004 -0.00602 0.00245 -0.00344 3.13897 D8 0.00631 -0.00004 -0.00028 -0.00269 -0.00294 0.00336 D9 -0.00279 0.00005 0.00910 -0.00529 0.00371 0.00093 D10 3.13093 0.00016 -0.01344 -0.00166 -0.01448 3.11645 D11 -3.14070 0.00004 0.00485 0.00316 0.00785 -3.13285 D12 -0.00698 0.00015 -0.01769 0.00679 -0.01035 -0.01733 D13 0.01480 -0.00012 -0.00305 -0.00117 -0.00438 0.01043 D14 -3.12460 -0.00014 0.01160 0.00035 0.01254 -3.11206 D15 -3.11874 -0.00024 0.01912 -0.00485 0.01350 -3.10524 D16 0.02505 -0.00026 0.03377 -0.00333 0.03041 0.05546 D17 1.67206 0.00001 0.19623 -0.02629 0.16969 1.84175 D18 -2.52180 -0.00016 0.18869 -0.02633 0.16333 -2.35847 D19 -0.39081 0.00000 0.17667 -0.02418 0.15284 -0.23797 D20 -1.47756 0.00012 0.17377 -0.02260 0.15157 -1.32600 D21 0.61176 -0.00004 0.16623 -0.02264 0.14521 0.75697 D22 2.74275 0.00012 0.15421 -0.02049 0.13471 2.87746 D23 -0.01701 0.00011 -0.00552 0.00709 0.00193 -0.01508 D24 3.12401 0.00005 -0.00384 0.00296 -0.00057 3.12343 D25 3.12254 0.00013 -0.01973 0.00567 -0.01449 3.10805 D26 -0.01963 0.00006 -0.01806 0.00155 -0.01700 -0.03663 D27 -2.27981 -0.00001 -0.36176 0.04734 -0.31660 -2.59641 D28 -0.16015 -0.00008 -0.39607 0.04473 -0.35375 -0.51389 D29 1.87172 0.00035 -0.36279 0.04171 -0.32118 1.55054 D30 0.86392 -0.00003 -0.34722 0.04882 -0.29981 0.56411 D31 2.98359 -0.00010 -0.38154 0.04622 -0.33696 2.64663 D32 -1.26773 0.00033 -0.34825 0.04320 -0.30440 -1.57213 D33 0.00694 -0.00002 0.00810 -0.00656 0.00133 0.00827 D34 -3.14011 -0.00003 0.00238 -0.00146 0.00082 -3.13929 D35 -3.13408 0.00004 0.00644 -0.00246 0.00382 -3.13025 D36 0.00205 0.00004 0.00072 0.00264 0.00332 0.00537 D37 1.02649 0.00037 -0.03276 0.01274 -0.01985 1.00664 D38 -0.97256 -0.00005 -0.05972 0.01355 -0.04682 -1.01938 D39 -3.14025 0.00018 -0.03047 0.00899 -0.02074 3.12220 D40 1.14389 -0.00024 -0.05743 0.00979 -0.04771 1.09618 D41 -1.13074 0.00017 -0.02734 0.01311 -0.01383 -1.14458 D42 -3.12980 -0.00025 -0.05430 0.01392 -0.04080 3.11258 D43 -0.45059 -0.00021 0.52151 -0.05399 0.46661 0.01601 D44 1.71792 -0.00042 0.51334 -0.05703 0.45585 2.17378 D45 -2.56557 -0.00021 0.50687 -0.05334 0.45183 -2.11374 D46 0.93992 0.00021 -0.29478 0.02473 -0.26839 0.67153 D47 -1.01615 0.00021 -0.29739 0.02452 -0.27235 -1.28850 Item Value Threshold Converged? Maximum Force 0.003171 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.551209 0.001800 NO RMS Displacement 0.145556 0.001200 NO Predicted change in Energy=-8.482071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.695868 -1.039778 -0.126910 2 6 0 1.504576 -1.405027 0.504438 3 6 0 0.457996 -0.479093 0.635668 4 6 0 0.614439 0.825579 0.124680 5 6 0 1.809173 1.176626 -0.519062 6 6 0 2.848608 0.250760 -0.640980 7 1 0 -0.909132 -0.449336 2.294780 8 1 0 3.502430 -1.765313 -0.221868 9 1 0 1.387371 -2.416407 0.889432 10 6 0 -0.820392 -0.874711 1.277795 11 6 0 -0.456616 1.868412 0.269437 12 1 0 1.932043 2.177502 -0.931916 13 1 0 3.772323 0.535526 -1.140952 14 1 0 -0.462821 2.580687 -0.581464 15 16 0 -2.210675 -0.241354 0.263665 16 8 0 -2.058258 -0.793681 -1.079271 17 8 0 -1.807213 1.385597 0.327009 18 1 0 -0.333851 2.432260 1.219236 19 1 0 -0.914480 -1.969994 1.390919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396847 0.000000 3 C 2.429807 1.403533 0.000000 4 C 2.806278 2.431494 1.409877 0.000000 5 C 2.419185 2.793790 2.429092 1.401794 0.000000 6 C 1.397528 2.420751 2.806696 2.430671 1.397325 7 H 4.382833 3.153515 2.150018 2.942110 4.236820 8 H 1.089018 2.156095 3.414426 3.895293 3.407411 9 H 2.154118 1.088507 2.163635 3.419465 3.882223 10 C 3.790057 2.506950 1.484290 2.505874 3.788310 11 C 4.307298 3.823205 2.545864 1.501871 2.496818 12 H 3.403285 3.883342 3.418718 2.163370 1.089632 13 H 2.160699 3.408185 3.894945 3.414408 2.156783 14 H 4.826148 4.575560 3.419294 2.177047 2.671561 15 S 4.986401 3.900666 2.704942 3.023067 4.333879 16 O 4.854820 3.946602 3.061294 3.348853 4.376411 17 O 5.134805 4.334398 2.950172 2.493784 3.719913 18 H 4.800662 4.314571 3.073036 2.163038 3.031642 19 H 4.025385 2.637588 2.162610 3.428730 4.579032 6 7 8 9 10 6 C 0.000000 7 H 4.819693 0.000000 8 H 2.160483 5.246636 0.000000 9 H 3.404579 3.334410 2.476366 0.000000 10 C 4.290682 1.105928 4.661433 2.720638 0.000000 11 C 3.790800 3.111067 5.396238 4.705778 2.945138 12 H 2.153386 5.038266 4.303030 4.971717 4.666339 13 H 1.088261 5.889841 2.492271 4.303994 5.378861 14 H 4.049404 4.201549 5.894085 5.527901 3.940111 15 S 5.163033 2.421302 5.932770 4.250691 1.833709 16 O 5.035901 3.580962 5.709682 4.287353 2.663577 17 O 4.888919 2.836486 6.198533 4.997691 2.643256 18 H 4.283386 3.129112 5.866298 5.155671 3.343083 19 H 4.818838 1.769010 4.706599 2.397768 1.105123 11 12 13 14 15 11 C 0.000000 12 H 2.691557 0.000000 13 H 4.652925 2.475159 0.000000 14 H 1.109688 2.453721 4.736260 0.000000 15 S 2.743696 4.943924 6.194575 3.425369 0.000000 16 O 3.386888 4.977162 5.980491 3.765580 1.460059 17 O 1.435457 4.024182 5.831703 2.015181 1.677428 18 H 1.111357 3.134746 5.101839 1.811405 3.403497 19 H 4.025012 5.540756 5.886776 4.980260 2.437011 16 17 18 19 16 O 0.000000 17 O 2.605744 0.000000 18 H 4.320117 2.015531 0.000000 19 H 2.965431 3.631648 4.443698 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838626 -0.905045 -0.153673 2 6 0 1.621686 -1.421936 0.296952 3 6 0 0.514737 -0.577823 0.475953 4 6 0 0.636522 0.798785 0.196898 5 6 0 1.858780 1.303874 -0.267855 6 6 0 2.957827 0.457977 -0.438362 7 1 0 -0.987903 -0.882360 1.983238 8 1 0 3.691894 -1.568365 -0.287462 9 1 0 1.532272 -2.487070 0.502726 10 6 0 -0.787949 -1.130297 0.924172 11 6 0 -0.502846 1.754771 0.405581 12 1 0 1.956820 2.363492 -0.502155 13 1 0 3.902224 0.862018 -0.797775 14 1 0 -0.478834 2.596292 -0.317381 15 16 0 -2.122003 -0.401448 -0.101287 16 8 0 -1.823472 -0.718034 -1.494996 17 8 0 -1.822468 1.209290 0.258663 18 1 0 -0.494923 2.159644 1.440534 19 1 0 -0.826277 -2.232364 0.851531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9806418 0.7828347 0.6555464 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 344.2704357535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999520 0.030418 0.005850 0.001108 Ang= 3.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772176400031E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-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 -0.000678806 -0.000841303 0.000734893 2 6 0.000772677 -0.000167527 -0.000468961 3 6 0.000803977 0.001186132 -0.000933207 4 6 -0.001104077 -0.000542893 0.000804553 5 6 0.001041669 -0.000244365 -0.000254501 6 6 -0.000578766 0.001283140 -0.000102930 7 1 0.000082527 0.000160301 0.000207464 8 1 0.000085423 0.000087487 -0.000123045 9 1 -0.000127141 0.000065076 0.000072628 10 6 -0.000778335 -0.000367769 0.000279651 11 6 -0.001158242 -0.001146188 0.000036740 12 1 -0.000097387 0.000043412 0.000062733 13 1 0.000087794 -0.000131558 -0.000012966 14 1 0.000090860 0.000000155 -0.000313603 15 16 0.000688572 0.001873918 -0.001660546 16 8 -0.000157371 0.000087027 0.001121789 17 8 0.000872245 -0.001409549 0.000688359 18 1 0.000154498 -0.000137760 -0.000161101 19 1 -0.000000116 0.000202265 0.000022049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873918 RMS 0.000674865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001956802 RMS 0.000361936 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 18 19 20 21 24 25 DE= 3.79D-04 DEPred=-8.48D-04 R=-4.46D-01 Trust test=-4.46D-01 RLast= 1.25D+00 DXMaxT set to 1.03D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 1 1 ITU= 1 1 1 1 0 Eigenvalues --- -0.00009 0.00323 0.00649 0.01546 0.01705 Eigenvalues --- 0.01817 0.01883 0.02016 0.02062 0.02157 Eigenvalues --- 0.02357 0.04211 0.04749 0.06040 0.06818 Eigenvalues --- 0.07009 0.08277 0.10721 0.11238 0.12271 Eigenvalues --- 0.13959 0.15456 0.15999 0.16000 0.16009 Eigenvalues --- 0.18125 0.20260 0.21731 0.22001 0.22618 Eigenvalues --- 0.23830 0.24559 0.28791 0.33375 0.34811 Eigenvalues --- 0.34823 0.34952 0.35085 0.35306 0.35728 Eigenvalues --- 0.35831 0.36683 0.37138 0.37798 0.39885 Eigenvalues --- 0.44648 0.47317 0.51518 0.53070 0.57594 Eigenvalues --- 1.02706 Eigenvalue 1 is -8.79D-05 should be greater than 0.000000 Eigenvector: D43 D45 D44 D28 D29 1 0.37723 0.37316 0.37238 -0.28026 -0.26826 D31 D32 D27 D30 D47 1 -0.26544 -0.25344 -0.25216 -0.23735 -0.22986 Use linear search instead of GDIIS. RFO step: Lambda=-4.19349766D-04 EMin=-1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07502606 RMS(Int)= 0.02223419 Iteration 2 RMS(Cart)= 0.02495036 RMS(Int)= 0.00230983 Iteration 3 RMS(Cart)= 0.00069781 RMS(Int)= 0.00222857 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00222857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63966 -0.00062 0.00000 -0.01134 -0.01079 2.62887 R2 2.64095 0.00073 0.00000 0.00867 0.00952 2.65047 R3 2.05795 0.00002 0.00000 -0.00005 -0.00005 2.05789 R4 2.65229 0.00021 0.00000 0.00918 0.00889 2.66118 R5 2.05698 -0.00002 0.00000 -0.00007 -0.00007 2.05691 R6 2.66428 -0.00118 0.00000 -0.00866 -0.00970 2.65458 R7 2.80490 0.00070 0.00000 0.00440 0.00608 2.81099 R8 2.64901 0.00041 0.00000 0.00965 0.00911 2.65811 R9 2.83812 -0.00083 0.00000 0.00739 0.00554 2.84366 R10 2.64056 -0.00075 0.00000 -0.01144 -0.01114 2.62942 R11 2.05911 0.00001 0.00000 -0.00037 -0.00037 2.05874 R12 2.05652 0.00005 0.00000 0.00047 0.00047 2.05698 R13 2.08990 0.00025 0.00000 0.00489 0.00489 2.09479 R14 3.46521 -0.00004 0.00000 -0.00238 -0.00065 3.46455 R15 2.08838 -0.00020 0.00000 -0.00736 -0.00736 2.08102 R16 2.09701 0.00024 0.00000 0.00591 0.00591 2.10291 R17 2.71262 -0.00139 0.00000 -0.01914 -0.02091 2.69171 R18 2.10016 -0.00019 0.00000 -0.00015 -0.00015 2.10001 R19 2.75911 -0.00108 0.00000 -0.00695 -0.00695 2.75216 R20 3.16988 -0.00196 0.00000 -0.01726 -0.01731 3.15257 A1 2.09547 -0.00004 0.00000 -0.00090 -0.00057 2.09490 A2 2.09076 0.00019 0.00000 0.00890 0.00874 2.09950 A3 2.09694 -0.00015 0.00000 -0.00800 -0.00817 2.08878 A4 2.10099 -0.00016 0.00000 0.00122 0.00039 2.10138 A5 2.08822 0.00024 0.00000 0.00699 0.00740 2.09562 A6 2.09395 -0.00008 0.00000 -0.00818 -0.00776 2.08618 A7 2.08732 0.00024 0.00000 0.00003 -0.00002 2.08730 A8 2.10232 0.00025 0.00000 -0.01653 -0.01318 2.08914 A9 2.09325 -0.00049 0.00000 0.01704 0.01349 2.10675 A10 2.08605 0.00012 0.00000 -0.00201 -0.00049 2.08556 A11 2.12760 0.00000 0.00000 0.02662 0.01945 2.14705 A12 2.06938 -0.00012 0.00000 -0.02415 -0.01886 2.05053 A13 2.10381 -0.00014 0.00000 0.00161 0.00027 2.10408 A14 2.09455 -0.00005 0.00000 -0.00725 -0.00658 2.08796 A15 2.08482 0.00019 0.00000 0.00565 0.00632 2.09114 A16 2.09264 -0.00001 0.00000 0.00026 0.00033 2.09297 A17 2.09833 -0.00015 0.00000 -0.00831 -0.00835 2.08998 A18 2.09221 0.00016 0.00000 0.00804 0.00801 2.10021 A19 1.94380 -0.00010 0.00000 -0.01492 -0.01558 1.92822 A20 1.89831 -0.00008 0.00000 0.01252 0.01219 1.91050 A21 1.96251 0.00008 0.00000 0.00109 0.00165 1.96416 A22 1.89113 0.00004 0.00000 -0.02185 -0.02225 1.86888 A23 1.85485 0.00001 0.00000 0.00980 0.00987 1.86472 A24 1.91175 0.00005 0.00000 0.01247 0.01291 1.92465 A25 1.95602 -0.00021 0.00000 -0.02498 -0.02256 1.93346 A26 2.02785 0.00042 0.00000 0.01912 0.00759 2.03544 A27 1.93465 -0.00029 0.00000 -0.00644 -0.00379 1.93086 A28 1.81459 -0.00009 0.00000 0.01848 0.02226 1.83685 A29 1.90741 0.00015 0.00000 -0.00153 -0.00247 1.90493 A30 1.81348 0.00004 0.00000 -0.00246 0.00118 1.81466 A31 1.87431 -0.00006 0.00000 0.00343 0.00356 1.87788 A32 1.70294 -0.00023 0.00000 -0.01720 -0.02143 1.68151 A33 1.95685 0.00042 0.00000 0.02007 0.02036 1.97720 A34 2.15438 0.00023 0.00000 0.00576 -0.00670 2.14768 D1 -0.00781 -0.00002 0.00000 0.00311 0.00309 -0.00472 D2 3.12600 0.00006 0.00000 0.00871 0.00875 3.13475 D3 3.13962 -0.00002 0.00000 0.00223 0.00219 -3.14137 D4 -0.00975 0.00007 0.00000 0.00783 0.00785 -0.00190 D5 0.00323 -0.00003 0.00000 -0.01400 -0.01403 -0.01079 D6 -3.13237 0.00000 0.00000 -0.01224 -0.01224 3.13857 D7 3.13897 -0.00003 0.00000 -0.01306 -0.01308 3.12589 D8 0.00336 0.00000 0.00000 -0.01130 -0.01129 -0.00793 D9 0.00093 0.00008 0.00000 0.01754 0.01765 0.01858 D10 3.11645 0.00016 0.00000 0.04190 0.04189 -3.12485 D11 -3.13285 0.00000 0.00000 0.01185 0.01195 -3.12090 D12 -0.01733 0.00007 0.00000 0.03622 0.03619 0.01886 D13 0.01043 -0.00009 0.00000 -0.02723 -0.02732 -0.01690 D14 -3.11206 -0.00007 0.00000 -0.05621 -0.05715 3.11398 D15 -3.10524 -0.00017 0.00000 -0.05096 -0.05141 3.12654 D16 0.05546 -0.00015 0.00000 -0.07995 -0.08123 -0.02577 D17 1.84175 -0.00005 0.00000 -0.03643 -0.03654 1.80521 D18 -2.35847 -0.00010 0.00000 -0.06450 -0.06565 -2.42413 D19 -0.23797 -0.00004 0.00000 -0.03937 -0.03948 -0.27745 D20 -1.32600 0.00004 0.00000 -0.01223 -0.01223 -1.33823 D21 0.75697 -0.00002 0.00000 -0.04030 -0.04135 0.71562 D22 2.87746 0.00005 0.00000 -0.01518 -0.01517 2.86229 D23 -0.01508 0.00004 0.00000 0.01655 0.01661 0.00154 D24 3.12343 0.00004 0.00000 0.01621 0.01623 3.13966 D25 3.10805 0.00002 0.00000 0.04511 0.04521 -3.12993 D26 -0.03663 0.00002 0.00000 0.04478 0.04483 0.00820 D27 -2.59641 -0.00007 0.00000 0.24320 0.24501 -2.35140 D28 -0.51389 -0.00004 0.00000 0.26233 0.26240 -0.25149 D29 1.55054 0.00009 0.00000 0.26751 0.26634 1.81688 D30 0.56411 -0.00005 0.00000 0.21425 0.21556 0.77967 D31 2.64663 -0.00002 0.00000 0.23338 0.23295 2.87958 D32 -1.57213 0.00011 0.00000 0.23856 0.23690 -1.33523 D33 0.00827 0.00002 0.00000 0.00410 0.00411 0.01238 D34 -3.13929 -0.00002 0.00000 0.00228 0.00226 -3.13703 D35 -3.13025 0.00002 0.00000 0.00445 0.00451 -3.12574 D36 0.00537 -0.00002 0.00000 0.00264 0.00266 0.00803 D37 1.00664 0.00024 0.00000 0.02211 0.02286 1.02950 D38 -1.01938 -0.00011 0.00000 0.00632 0.00849 -1.01089 D39 3.12220 0.00010 0.00000 -0.00160 -0.00204 3.12016 D40 1.09618 -0.00025 0.00000 -0.01740 -0.01640 1.07977 D41 -1.14458 0.00016 0.00000 0.00470 0.00415 -1.14043 D42 3.11258 -0.00019 0.00000 -0.01109 -0.01022 3.10237 D43 0.01601 -0.00014 0.00000 -0.31762 -0.31729 -0.30127 D44 2.17378 -0.00021 0.00000 -0.32361 -0.32439 1.84939 D45 -2.11374 -0.00006 0.00000 -0.31913 -0.31793 -2.43167 D46 0.67153 0.00020 0.00000 0.18757 0.18546 0.85699 D47 -1.28850 0.00024 0.00000 0.18598 0.18603 -1.10247 Item Value Threshold Converged? Maximum Force 0.001957 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.373493 0.001800 NO RMS Displacement 0.095713 0.001200 NO Predicted change in Energy=-4.147765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.703614 -1.038591 -0.120577 2 6 0 1.503423 -1.420429 0.470192 3 6 0 0.452147 -0.494116 0.611220 4 6 0 0.612909 0.816102 0.130820 5 6 0 1.830251 1.190236 -0.466392 6 6 0 2.870779 0.274139 -0.585328 7 1 0 -0.868746 -0.519187 2.299384 8 1 0 3.515340 -1.756407 -0.228936 9 1 0 1.370676 -2.440736 0.825331 10 6 0 -0.816753 -0.913272 1.264587 11 6 0 -0.470831 1.857113 0.209728 12 1 0 1.956728 2.205261 -0.841363 13 1 0 3.812809 0.568742 -1.044283 14 1 0 -0.564257 2.403661 -0.755109 15 16 0 -2.238444 -0.207036 0.347394 16 8 0 -2.164315 -0.694639 -1.022931 17 8 0 -1.783928 1.390418 0.504460 18 1 0 -0.256228 2.584960 1.021592 19 1 0 -0.913784 -2.007962 1.334845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391139 0.000000 3 C 2.429215 1.408235 0.000000 4 C 2.806089 2.431103 1.404742 0.000000 5 C 2.418682 2.792772 2.428469 1.406612 0.000000 6 C 1.402568 2.419782 2.805659 2.429931 1.391430 7 H 4.346004 3.128157 2.143662 2.946348 4.225663 8 H 1.088990 2.156263 3.417951 3.895039 3.402736 9 H 2.153481 1.088473 2.163069 3.415194 3.881200 10 C 3.785151 2.504294 1.487510 2.513980 3.798376 11 C 4.309444 3.835075 2.557609 1.504800 2.489345 12 H 3.405870 3.882176 3.414733 2.163504 1.089438 13 H 2.160339 3.403483 3.894150 3.417808 2.156560 14 H 4.788602 4.516672 3.361108 2.165856 2.699893 15 S 5.033331 3.935603 2.718694 3.037093 4.378230 16 O 4.962790 4.025977 3.091364 3.365480 4.451859 17 O 5.140893 4.325356 2.926242 2.492844 3.747654 18 H 4.816154 4.409485 3.186049 2.162806 2.917660 19 H 4.017898 2.633573 2.163592 3.428674 4.582865 6 7 8 9 10 6 C 0.000000 7 H 4.789047 0.000000 8 H 2.159997 5.209926 0.000000 9 H 3.407464 3.298514 2.485834 0.000000 10 C 4.293019 1.108518 4.659239 2.703874 0.000000 11 C 3.782100 3.189326 5.398102 4.716103 2.984530 12 H 2.151808 5.026948 4.301064 4.970575 4.674662 13 H 1.088509 5.854968 2.481853 4.303072 5.381457 14 H 4.045140 4.238594 5.850310 5.450683 3.891654 15 S 5.215904 2.404949 5.986546 4.271251 1.833363 16 O 5.146086 3.570303 5.832346 4.354433 2.663919 17 O 4.909176 2.775950 6.206658 4.973150 2.611553 18 H 4.207167 3.412280 5.885236 5.286110 3.551177 19 H 4.818502 1.774490 4.703810 2.380263 1.101226 11 12 13 14 15 11 C 0.000000 12 H 2.668153 0.000000 13 H 4.645645 2.482823 0.000000 14 H 1.112813 2.530250 4.754919 0.000000 15 S 2.721051 4.983150 6.257496 3.291528 0.000000 16 O 3.301330 5.042359 6.109222 3.497339 1.456380 17 O 1.424392 4.058042 5.864914 2.025036 1.668267 18 H 1.111278 2.917523 4.988991 1.812296 3.489838 19 H 4.049803 5.543191 5.885603 4.894129 2.443997 16 17 18 19 16 O 0.000000 17 O 2.612485 0.000000 18 H 4.310063 2.007044 0.000000 19 H 2.974517 3.604952 4.650316 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860444 -0.908095 -0.156979 2 6 0 1.635883 -1.436684 0.238383 3 6 0 0.521434 -0.595021 0.419302 4 6 0 0.646056 0.782922 0.176314 5 6 0 1.888733 1.305768 -0.224866 6 6 0 2.989814 0.469994 -0.383547 7 1 0 -0.947371 -0.961016 1.937177 8 1 0 3.721055 -1.560600 -0.296567 9 1 0 1.533098 -2.506900 0.408221 10 6 0 -0.774975 -1.173905 0.863041 11 6 0 -0.501856 1.746479 0.311512 12 1 0 1.987462 2.373815 -0.415665 13 1 0 3.950840 0.879066 -0.690041 14 1 0 -0.537947 2.441829 -0.556554 15 16 0 -2.145236 -0.388764 -0.068172 16 8 0 -1.913789 -0.636701 -1.484506 17 8 0 -1.805782 1.178722 0.391035 18 1 0 -0.408878 2.337299 1.248115 19 1 0 -0.811113 -2.268176 0.744877 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0237053 0.7713915 0.6449931 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 344.0965335025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009188 -0.003756 0.002035 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773276248863E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-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 0.001569811 0.001137737 -0.001038332 2 6 -0.001645209 0.000253716 0.001026449 3 6 -0.000087066 -0.000862214 0.000535169 4 6 -0.001036286 -0.000092872 -0.000285563 5 6 -0.001485533 0.000792923 0.000318038 6 6 0.001267205 -0.001801667 0.000052289 7 1 0.000432337 -0.001055645 0.000307179 8 1 -0.000147166 -0.000210958 0.000198308 9 1 0.000271195 -0.000147775 -0.000032862 10 6 0.000289648 0.002772438 -0.000542691 11 6 0.005000749 0.000967568 -0.002611031 12 1 0.000226828 0.000064562 -0.000144805 13 1 -0.000151941 0.000260274 -0.000068376 14 1 0.000015526 -0.000002806 0.000288351 15 16 -0.000897259 -0.002731839 0.002880073 16 8 0.000376194 -0.000310211 -0.002820670 17 8 -0.002361763 0.002059149 0.001556939 18 1 -0.001221344 -0.000193045 0.000476714 19 1 -0.000415925 -0.000899335 -0.000095180 ------------------------------------------------------------------- Cartesian Forces: Max 0.005000749 RMS 0.001331661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003161125 RMS 0.000636067 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 Update second derivatives using D2CorX and points 22 23 26 24 DE= 2.69D-04 DEPred=-4.15D-04 R=-6.48D-01 Trust test=-6.48D-01 RLast= 4.76D-01 DXMaxT set to 5.13D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76532. Iteration 1 RMS(Cart)= 0.05218380 RMS(Int)= 0.00170171 Iteration 2 RMS(Cart)= 0.00194605 RMS(Int)= 0.00012800 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00012797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62887 0.00147 0.00718 0.00000 0.00715 2.63602 R2 2.65047 -0.00079 -0.00802 0.00000 -0.00808 2.64239 R3 2.05789 0.00001 -0.00037 0.00000 -0.00037 2.05752 R4 2.66118 -0.00024 -0.00541 0.00000 -0.00538 2.65580 R5 2.05691 0.00009 0.00033 0.00000 0.00033 2.05724 R6 2.65458 0.00042 0.00486 0.00000 0.00495 2.65953 R7 2.81099 -0.00049 -0.00209 0.00000 -0.00211 2.80887 R8 2.65811 -0.00001 -0.00440 0.00000 -0.00436 2.65375 R9 2.84366 -0.00048 -0.00101 0.00000 -0.00095 2.84271 R10 2.62942 0.00143 0.00726 0.00000 0.00723 2.63666 R11 2.05874 0.00014 0.00054 0.00000 0.00054 2.05928 R12 2.05698 -0.00003 -0.00055 0.00000 -0.00055 2.05644 R13 2.09479 -0.00011 -0.00087 0.00000 -0.00087 2.09393 R14 3.46455 -0.00022 -0.01103 0.00000 -0.01112 3.45343 R15 2.08102 0.00092 0.00816 0.00000 0.00816 2.08917 R16 2.10291 -0.00025 -0.00387 0.00000 -0.00387 2.09905 R17 2.69171 0.00316 0.01081 0.00000 0.01085 2.70256 R18 2.10001 -0.00001 0.00163 0.00000 0.00163 2.10164 R19 2.75216 0.00278 0.00956 0.00000 0.00956 2.76172 R20 3.15257 0.00261 0.02879 0.00000 0.02880 3.18136 A1 2.09490 -0.00015 -0.00145 0.00000 -0.00146 2.09344 A2 2.09950 -0.00025 -0.00621 0.00000 -0.00621 2.09329 A3 2.08878 0.00040 0.00766 0.00000 0.00767 2.09644 A4 2.10138 0.00030 0.00382 0.00000 0.00389 2.10527 A5 2.09562 -0.00045 -0.00814 0.00000 -0.00818 2.08744 A6 2.08618 0.00015 0.00432 0.00000 0.00428 2.09047 A7 2.08730 -0.00012 -0.00221 0.00000 -0.00223 2.08506 A8 2.08914 -0.00026 -0.00688 0.00000 -0.00716 2.08198 A9 2.10675 0.00038 0.00907 0.00000 0.00937 2.11612 A10 2.08556 -0.00007 -0.00147 0.00000 -0.00153 2.08403 A11 2.14705 0.00055 0.00891 0.00000 0.00929 2.15635 A12 2.05053 -0.00047 -0.00740 0.00000 -0.00772 2.04281 A13 2.10408 0.00025 0.00328 0.00000 0.00336 2.10744 A14 2.08796 0.00012 0.00360 0.00000 0.00356 2.09152 A15 2.09114 -0.00037 -0.00688 0.00000 -0.00692 2.08422 A16 2.09297 -0.00021 -0.00191 0.00000 -0.00191 2.09105 A17 2.08998 0.00042 0.00776 0.00000 0.00776 2.09774 A18 2.10021 -0.00021 -0.00584 0.00000 -0.00584 2.09437 A19 1.92822 0.00002 0.00151 0.00000 0.00152 1.92974 A20 1.91050 0.00031 0.01812 0.00000 0.01844 1.92894 A21 1.96416 -0.00011 -0.00976 0.00000 -0.00987 1.95429 A22 1.86888 0.00050 0.01199 0.00000 0.01199 1.88087 A23 1.86472 -0.00030 -0.00778 0.00000 -0.00775 1.85696 A24 1.92465 -0.00040 -0.01419 0.00000 -0.01434 1.91032 A25 1.93346 0.00026 0.00613 0.00000 0.00608 1.93954 A26 2.03544 -0.00030 -0.00110 0.00000 -0.00054 2.03489 A27 1.93086 0.00084 0.00475 0.00000 0.00459 1.93544 A28 1.83685 0.00031 0.00815 0.00000 0.00789 1.84475 A29 1.90493 -0.00002 0.00423 0.00000 0.00427 1.90921 A30 1.81466 -0.00118 -0.02345 0.00000 -0.02352 1.79114 A31 1.87788 0.00013 0.00448 0.00000 0.00446 1.88234 A32 1.68151 0.00014 0.00295 0.00000 0.00339 1.68490 A33 1.97720 -0.00065 -0.03138 0.00000 -0.03147 1.94573 A34 2.14768 -0.00096 -0.02874 0.00000 -0.02827 2.11941 D1 -0.00472 -0.00001 -0.00202 0.00000 -0.00200 -0.00672 D2 3.13475 -0.00002 -0.00320 0.00000 -0.00317 3.13158 D3 -3.14137 -0.00002 -0.00238 0.00000 -0.00239 3.13943 D4 -0.00190 -0.00003 -0.00356 0.00000 -0.00355 -0.00545 D5 -0.01079 0.00004 0.01232 0.00000 0.01231 0.00152 D6 3.13857 0.00003 0.01057 0.00000 0.01055 -3.13406 D7 3.12589 0.00004 0.01264 0.00000 0.01265 3.13854 D8 -0.00793 0.00003 0.01090 0.00000 0.01090 0.00297 D9 0.01858 -0.00003 -0.01635 0.00000 -0.01634 0.00223 D10 -3.12485 -0.00009 -0.02097 0.00000 -0.02092 3.13742 D11 -3.12090 -0.00002 -0.01515 0.00000 -0.01516 -3.13606 D12 0.01886 -0.00008 -0.01978 0.00000 -0.01974 -0.00088 D13 -0.01690 0.00004 0.02426 0.00000 0.02424 0.00735 D14 3.11398 0.00007 0.03414 0.00000 0.03416 -3.13505 D15 3.12654 0.00011 0.02901 0.00000 0.02893 -3.12771 D16 -0.02577 0.00014 0.03889 0.00000 0.03885 0.01308 D17 1.80521 -0.00072 -0.10190 0.00000 -0.10194 1.70327 D18 -2.42413 0.00010 -0.07475 0.00000 -0.07473 -2.49885 D19 -0.27745 -0.00027 -0.08675 0.00000 -0.08673 -0.36418 D20 -1.33823 -0.00078 -0.10663 0.00000 -0.10662 -1.44485 D21 0.71562 0.00003 -0.07949 0.00000 -0.07940 0.63622 D22 2.86229 -0.00034 -0.09149 0.00000 -0.09140 2.77089 D23 0.00154 -0.00001 -0.01419 0.00000 -0.01416 -0.01262 D24 3.13966 -0.00002 -0.01198 0.00000 -0.01196 3.12771 D25 -3.12993 -0.00005 -0.02351 0.00000 -0.02353 3.12973 D26 0.00820 -0.00006 -0.02130 0.00000 -0.02134 -0.01313 D27 -2.35140 0.00005 0.05479 0.00000 0.05463 -2.29678 D28 -0.25149 0.00045 0.06991 0.00000 0.06975 -0.18174 D29 1.81688 -0.00066 0.04197 0.00000 0.04195 1.85883 D30 0.77967 0.00008 0.06448 0.00000 0.06435 0.84403 D31 2.87958 0.00048 0.07960 0.00000 0.07948 2.95906 D32 -1.33523 -0.00063 0.05166 0.00000 0.05168 -1.28355 D33 0.01238 -0.00002 -0.00416 0.00000 -0.00418 0.00820 D34 -3.13703 -0.00001 -0.00236 0.00000 -0.00237 -3.13940 D35 -3.12574 -0.00002 -0.00638 0.00000 -0.00639 -3.13213 D36 0.00803 0.00000 -0.00458 0.00000 -0.00458 0.00346 D37 1.02950 -0.00063 -0.00230 0.00000 -0.00226 1.02723 D38 -1.01089 -0.00002 0.02933 0.00000 0.02930 -0.98159 D39 3.12016 -0.00015 0.01744 0.00000 0.01747 3.13763 D40 1.07977 0.00047 0.04907 0.00000 0.04903 1.12880 D41 -1.14043 -0.00043 0.00741 0.00000 0.00743 -1.13300 D42 3.10237 0.00018 0.03905 0.00000 0.03899 3.14136 D43 -0.30127 -0.00023 -0.11428 0.00000 -0.11446 -0.41574 D44 1.84939 0.00015 -0.10061 0.00000 -0.10072 1.74867 D45 -2.43167 -0.00024 -0.10248 0.00000 -0.10265 -2.53431 D46 0.85699 -0.00013 0.06346 0.00000 0.06359 0.92058 D47 -1.10247 -0.00015 0.06606 0.00000 0.06606 -1.03640 Item Value Threshold Converged? Maximum Force 0.003161 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.214346 0.001800 NO RMS Displacement 0.052124 0.001200 NO Predicted change in Energy=-3.564534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720532 -1.027668 -0.089504 2 6 0 1.515631 -1.410445 0.499987 3 6 0 0.451255 -0.499345 0.610062 4 6 0 0.606629 0.809601 0.116914 5 6 0 1.820105 1.180161 -0.484939 6 6 0 2.873828 0.271045 -0.584547 7 1 0 -0.857162 -0.632614 2.302567 8 1 0 3.538526 -1.742038 -0.167157 9 1 0 1.399134 -2.425766 0.875091 10 6 0 -0.821397 -0.940386 1.238711 11 6 0 -0.467485 1.859969 0.193876 12 1 0 1.943422 2.187912 -0.880835 13 1 0 3.809623 0.571815 -1.051502 14 1 0 -0.608272 2.361281 -0.787282 15 16 0 -2.251416 -0.181993 0.390443 16 8 0 -2.202973 -0.582357 -1.014251 17 8 0 -1.767809 1.417838 0.592569 18 1 0 -0.222481 2.621942 0.966031 19 1 0 -0.928300 -2.040699 1.228400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394921 0.000000 3 C 2.432723 1.405389 0.000000 4 C 2.808336 2.429328 1.407364 0.000000 5 C 2.416950 2.788193 2.427657 1.404303 0.000000 6 C 1.398293 2.418331 2.808817 2.433574 1.395258 7 H 4.321802 3.079686 2.143429 2.999958 4.268970 8 H 1.088792 2.155723 3.417543 3.897124 3.404879 9 H 2.152026 1.088646 2.163288 3.416210 3.876804 10 C 3.783786 2.495670 1.486391 2.521932 3.800687 11 C 4.310708 3.836934 2.565863 1.504300 2.481128 12 H 3.401479 3.877866 3.416238 2.163853 1.089726 13 H 2.160996 3.405712 3.897026 3.417734 2.156214 14 H 4.801333 4.515965 3.355345 2.168240 2.717254 15 S 5.066141 3.963803 2.730087 3.037515 4.381671 16 O 5.029350 4.099592 3.112910 3.333308 4.424002 17 O 5.156640 4.334598 2.932600 2.496830 3.753751 18 H 4.805740 4.415697 3.212953 2.166335 2.890710 19 H 4.009624 2.626900 2.159002 3.422809 4.567626 6 7 8 9 10 6 C 0.000000 7 H 4.803365 0.000000 8 H 2.160681 5.162600 0.000000 9 H 3.402654 3.216202 2.476038 0.000000 10 C 4.294942 1.108058 4.650596 2.696170 0.000000 11 C 3.780872 3.288069 5.399345 4.723965 3.009805 12 H 2.151237 5.092415 4.300953 4.966442 4.682194 13 H 1.088219 5.871909 2.491882 4.302059 5.383138 14 H 4.066350 4.309585 5.866661 5.450594 3.879571 15 S 5.236791 2.408987 6.022300 4.312298 1.827477 16 O 5.165931 3.579806 5.918381 4.465752 2.666978 17 O 4.923976 2.820944 6.222475 4.988250 2.621911 18 H 4.185468 3.575093 5.871424 5.302572 3.622601 19 H 4.804906 1.772456 4.689277 2.385383 1.105543 11 12 13 14 15 11 C 0.000000 12 H 2.659890 0.000000 13 H 4.637235 2.474591 0.000000 14 H 1.110767 2.559286 4.773865 0.000000 15 S 2.718577 4.982896 6.275637 3.248877 0.000000 16 O 3.230548 4.988464 6.122483 3.355531 1.461439 17 O 1.430133 4.066592 5.875923 2.034355 1.683505 18 H 1.112139 2.879311 4.952910 1.814079 3.508551 19 H 4.061749 5.529630 5.871210 4.852095 2.430555 16 17 18 19 16 O 0.000000 17 O 2.602310 0.000000 18 H 4.255748 1.994337 0.000000 19 H 2.963281 3.615320 4.723055 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888711 -0.880479 -0.147247 2 6 0 1.663157 -1.431840 0.226684 3 6 0 0.530545 -0.615687 0.388547 4 6 0 0.638470 0.770010 0.167481 5 6 0 1.874605 1.312227 -0.219868 6 6 0 2.995490 0.495448 -0.372293 7 1 0 -0.922004 -1.140371 1.874851 8 1 0 3.759493 -1.522932 -0.267501 9 1 0 1.584151 -2.505057 0.391350 10 6 0 -0.761865 -1.235210 0.782535 11 6 0 -0.510604 1.728502 0.321880 12 1 0 1.962928 2.382385 -0.405510 13 1 0 3.947954 0.928837 -0.670970 14 1 0 -0.591731 2.401360 -0.558168 15 16 0 -2.154132 -0.403174 -0.059476 16 8 0 -1.941909 -0.522443 -1.500497 17 8 0 -1.808239 1.150756 0.488110 18 1 0 -0.396457 2.339211 1.244300 19 1 0 -0.788096 -2.316986 0.556046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406519 0.7649461 0.6413266 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 343.8697811204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004922 0.000466 0.000681 Ang= 0.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.016178 -0.001557 -0.002336 Ang= -1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776227028447E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-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 -0.000194953 -0.000707655 0.000361405 2 6 0.000726091 -0.000426844 -0.000026595 3 6 0.000151293 0.001040020 -0.000784989 4 6 -0.000964617 -0.000374706 0.000545528 5 6 0.000726276 0.000136493 -0.000015832 6 6 -0.000211565 0.000827671 -0.000263282 7 1 0.000105300 -0.000154566 0.000167986 8 1 0.000087533 0.000012493 -0.000090972 9 1 -0.000065852 -0.000051827 0.000008550 10 6 -0.000589136 0.000131188 0.000218764 11 6 -0.000388504 -0.000507902 0.000082789 12 1 -0.000062465 0.000072076 0.000003623 13 1 0.000109336 -0.000052396 0.000007927 14 1 0.000078652 -0.000118482 -0.000264689 15 16 0.000492140 0.001885543 -0.000917560 16 8 -0.000038027 0.000030596 0.000676192 17 8 0.000134626 -0.001791443 0.000336549 18 1 0.000012391 0.000041154 -0.000169389 19 1 -0.000108519 0.000008587 0.000123997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885543 RMS 0.000518772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001880844 RMS 0.000279664 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 22 23 24 26 27 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 ITU= 1 1 1 1 1 1 0 Eigenvalues --- -0.00017 0.00895 0.00929 0.01538 0.01721 Eigenvalues --- 0.01813 0.01877 0.02014 0.02062 0.02163 Eigenvalues --- 0.02357 0.04578 0.04848 0.05956 0.06936 Eigenvalues --- 0.07313 0.08371 0.10997 0.11587 0.12295 Eigenvalues --- 0.14211 0.15565 0.15998 0.15999 0.16009 Eigenvalues --- 0.17678 0.20012 0.21140 0.22001 0.22640 Eigenvalues --- 0.23823 0.24584 0.28625 0.34295 0.34817 Eigenvalues --- 0.34827 0.34986 0.35096 0.35510 0.35740 Eigenvalues --- 0.35828 0.36712 0.37085 0.39085 0.39934 Eigenvalues --- 0.46308 0.49480 0.51521 0.54223 0.58418 Eigenvalues --- 1.03779 Use linear search instead of GDIIS. RFO step: Lambda=-5.10192982D-04 EMin=-1.67037121D-04 Quartic linear search produced a step of 0.00094. Iteration 1 RMS(Cart)= 0.08882551 RMS(Int)= 0.03204623 Iteration 2 RMS(Cart)= 0.03845319 RMS(Int)= 0.00341920 Iteration 3 RMS(Cart)= 0.00142744 RMS(Int)= 0.00318725 Iteration 4 RMS(Cart)= 0.00000357 RMS(Int)= 0.00318725 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00318725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63602 -0.00006 0.00001 -0.00552 -0.00469 2.63133 R2 2.64239 0.00074 -0.00001 0.00625 0.00753 2.64992 R3 2.05752 0.00006 0.00000 -0.00001 -0.00001 2.05751 R4 2.65580 0.00077 -0.00001 0.00822 0.00777 2.66357 R5 2.05724 0.00006 0.00000 0.00072 0.00072 2.05797 R6 2.65953 -0.00068 0.00000 -0.00720 -0.00872 2.65081 R7 2.80887 0.00066 0.00000 0.00563 0.00825 2.81712 R8 2.65375 0.00053 0.00000 0.00748 0.00666 2.66040 R9 2.84271 -0.00054 0.00000 0.00303 0.00021 2.84293 R10 2.63666 -0.00017 0.00001 -0.00588 -0.00542 2.63123 R11 2.05928 0.00006 0.00000 0.00015 0.00015 2.05944 R12 2.05644 0.00008 0.00000 0.00022 0.00022 2.05666 R13 2.09393 0.00011 0.00000 0.00542 0.00542 2.09935 R14 3.45343 0.00001 -0.00001 -0.00920 -0.00672 3.44672 R15 2.08917 0.00000 0.00001 -0.00057 -0.00056 2.08861 R16 2.09905 0.00017 0.00000 0.00223 0.00223 2.10128 R17 2.70256 -0.00048 0.00001 -0.00749 -0.01013 2.69243 R18 2.10164 -0.00009 0.00000 -0.00001 -0.00001 2.10163 R19 2.76172 -0.00066 0.00001 -0.00035 -0.00034 2.76138 R20 3.18136 -0.00188 0.00003 0.01174 0.01171 3.19307 A1 2.09344 -0.00006 0.00000 -0.00111 -0.00056 2.09288 A2 2.09329 0.00013 -0.00001 0.00466 0.00438 2.09767 A3 2.09644 -0.00007 0.00001 -0.00354 -0.00381 2.09264 A4 2.10527 -0.00013 0.00000 0.00230 0.00109 2.10636 A5 2.08744 0.00012 -0.00001 0.00218 0.00278 2.09022 A6 2.09047 0.00001 0.00000 -0.00448 -0.00387 2.08660 A7 2.08506 0.00012 0.00000 -0.00197 -0.00195 2.08311 A8 2.08198 0.00025 -0.00001 -0.01578 -0.01072 2.07126 A9 2.11612 -0.00037 0.00001 0.01785 0.01262 2.12874 A10 2.08403 0.00011 0.00000 0.00019 0.00261 2.08664 A11 2.15635 0.00002 0.00001 0.01676 0.00583 2.16218 A12 2.04281 -0.00013 -0.00001 -0.01697 -0.00893 2.03388 A13 2.10744 -0.00004 0.00000 0.00141 -0.00057 2.10688 A14 2.09152 -0.00006 0.00000 -0.00448 -0.00348 2.08804 A15 2.08422 0.00010 -0.00001 0.00306 0.00405 2.08827 A16 2.09105 0.00001 0.00000 -0.00074 -0.00059 2.09047 A17 2.09774 -0.00010 0.00001 -0.00371 -0.00379 2.09395 A18 2.09437 0.00009 -0.00001 0.00446 0.00438 2.09875 A19 1.92974 -0.00004 0.00000 -0.01730 -0.01687 1.91287 A20 1.92894 -0.00007 0.00002 0.03226 0.02969 1.95863 A21 1.95429 0.00012 -0.00001 -0.00756 -0.00671 1.94758 A22 1.88087 0.00011 0.00001 -0.01225 -0.01221 1.86867 A23 1.85696 -0.00012 -0.00001 0.00440 0.00403 1.86099 A24 1.91032 0.00000 -0.00001 -0.00098 0.00056 1.91088 A25 1.93954 -0.00019 0.00001 -0.01377 -0.01083 1.92871 A26 2.03489 0.00019 0.00000 -0.01030 -0.02702 2.00788 A27 1.93544 -0.00006 0.00000 0.00568 0.01035 1.94579 A28 1.84475 0.00004 0.00001 0.03150 0.03686 1.88161 A29 1.90921 0.00005 0.00000 0.00371 0.00274 1.91195 A30 1.79114 -0.00001 -0.00002 -0.01516 -0.01003 1.78110 A31 1.88234 -0.00002 0.00000 0.00749 0.00658 1.88891 A32 1.68490 -0.00004 0.00000 -0.01270 -0.02037 1.66453 A33 1.94573 0.00019 -0.00003 -0.01018 -0.00859 1.93714 A34 2.11941 0.00020 -0.00003 -0.04103 -0.05592 2.06349 D1 -0.00672 0.00003 0.00000 0.00333 0.00323 -0.00349 D2 3.13158 0.00004 0.00000 0.00449 0.00452 3.13610 D3 3.13943 0.00002 0.00000 0.00164 0.00154 3.14098 D4 -0.00545 0.00003 0.00000 0.00280 0.00283 -0.00262 D5 0.00152 -0.00003 0.00001 -0.00480 -0.00488 -0.00337 D6 -3.13406 -0.00003 0.00001 -0.00561 -0.00555 -3.13961 D7 3.13854 -0.00002 0.00001 -0.00309 -0.00318 3.13536 D8 0.00297 -0.00002 0.00001 -0.00390 -0.00385 -0.00088 D9 0.00223 0.00004 -0.00002 0.00378 0.00404 0.00627 D10 3.13742 0.00011 -0.00002 0.02344 0.02346 -3.12231 D11 -3.13606 0.00002 -0.00001 0.00261 0.00274 -3.13332 D12 -0.00088 0.00010 -0.00002 0.02227 0.02217 0.02129 D13 0.00735 -0.00009 0.00002 -0.00934 -0.00957 -0.00222 D14 -3.13505 -0.00010 0.00003 -0.04240 -0.04339 3.10475 D15 -3.12771 -0.00016 0.00003 -0.02927 -0.02957 3.12591 D16 0.01308 -0.00017 0.00004 -0.06233 -0.06339 -0.05031 D17 1.70327 -0.00016 -0.00010 -0.12254 -0.12262 1.58065 D18 -2.49885 -0.00010 -0.00007 -0.12822 -0.12996 -2.62881 D19 -0.36418 -0.00007 -0.00008 -0.11173 -0.11248 -0.47666 D20 -1.44485 -0.00009 -0.00010 -0.10259 -0.10273 -1.54757 D21 0.63622 -0.00002 -0.00007 -0.10827 -0.11007 0.52615 D22 2.77089 0.00001 -0.00009 -0.09178 -0.09258 2.67831 D23 -0.01262 0.00008 -0.00001 0.00795 0.00801 -0.00461 D24 3.12771 0.00003 -0.00001 0.00703 0.00697 3.13467 D25 3.12973 0.00009 -0.00002 0.03887 0.03938 -3.11408 D26 -0.01313 0.00004 -0.00002 0.03795 0.03834 0.02521 D27 -2.29678 0.00000 0.00005 0.28468 0.28731 -2.00946 D28 -0.18174 0.00005 0.00007 0.30812 0.30777 0.12602 D29 1.85883 0.00011 0.00004 0.28553 0.28419 2.14302 D30 0.84403 0.00000 0.00006 0.25235 0.25444 1.09847 D31 2.95906 0.00004 0.00007 0.27579 0.27489 -3.04923 D32 -1.28355 0.00011 0.00005 0.25320 0.25131 -1.03224 D33 0.00820 -0.00002 0.00000 -0.00087 -0.00077 0.00743 D34 -3.13940 -0.00002 0.00000 -0.00010 -0.00012 -3.13952 D35 -3.13213 0.00003 -0.00001 0.00004 0.00028 -3.13185 D36 0.00346 0.00003 0.00000 0.00082 0.00092 0.00438 D37 1.02723 0.00011 0.00000 0.04932 0.04943 1.07666 D38 -0.98159 -0.00007 0.00003 0.06351 0.06528 -0.91631 D39 3.13763 0.00009 0.00002 0.03973 0.03859 -3.10697 D40 1.12880 -0.00009 0.00005 0.05391 0.05444 1.18324 D41 -1.13300 0.00001 0.00001 0.03777 0.03704 -1.09596 D42 3.14136 -0.00017 0.00004 0.05195 0.05289 -3.08893 D43 -0.41574 -0.00020 -0.00011 -0.35493 -0.35155 -0.76728 D44 1.74867 -0.00029 -0.00009 -0.35491 -0.35534 1.39333 D45 -2.53431 -0.00022 -0.00010 -0.34525 -0.34258 -2.87689 D46 0.92058 0.00014 0.00006 0.17498 0.16992 1.09051 D47 -1.03640 0.00013 0.00006 0.17553 0.17436 -0.86205 Item Value Threshold Converged? Maximum Force 0.001881 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.523510 0.001800 NO RMS Displacement 0.121828 0.001200 NO Predicted change in Energy=-4.488516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742985 -1.018557 -0.060126 2 6 0 1.526030 -1.416842 0.486943 3 6 0 0.449549 -0.511934 0.581955 4 6 0 0.610382 0.799821 0.111701 5 6 0 1.842893 1.192017 -0.444239 6 6 0 2.903760 0.293970 -0.526820 7 1 0 -0.806164 -0.778359 2.290688 8 1 0 3.569346 -1.724130 -0.129045 9 1 0 1.402258 -2.438232 0.843915 10 6 0 -0.825096 -0.978770 1.198150 11 6 0 -0.482214 1.833944 0.120774 12 1 0 1.967208 2.208918 -0.815909 13 1 0 3.853912 0.605813 -0.956287 14 1 0 -0.756407 2.120049 -0.918162 15 16 0 -2.278097 -0.109815 0.519624 16 8 0 -2.354599 -0.395769 -0.911341 17 8 0 -1.675529 1.444613 0.794858 18 1 0 -0.179939 2.740913 0.689001 19 1 0 -0.958886 -2.069395 1.078953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392442 0.000000 3 C 2.434909 1.409503 0.000000 4 C 2.807849 2.427512 1.402750 0.000000 5 C 2.417508 2.788127 2.428566 1.407825 0.000000 6 C 1.402276 2.419243 2.811052 2.433757 1.392389 7 H 4.263857 3.016668 2.137186 3.040599 4.287157 8 H 1.088786 2.156155 3.421706 3.896634 3.403513 9 H 2.151818 1.089030 2.164925 3.412945 3.877140 10 C 3.783654 2.495098 1.490755 2.530683 3.811552 11 C 4.309453 3.838585 2.565933 1.504412 2.477384 12 H 3.404354 3.877911 3.414725 2.164945 1.089807 13 H 2.162369 3.404861 3.899389 3.420340 2.156392 14 H 4.778369 4.437729 3.260677 2.161419 2.800394 15 S 5.135483 4.022534 2.757832 3.055675 4.427907 16 O 5.205553 4.249361 3.179099 3.356659 4.512005 17 O 5.130445 4.304965 2.896439 2.471407 3.738778 18 H 4.820611 4.498677 3.314925 2.173873 2.788398 19 H 4.013180 2.636496 2.157865 3.410364 4.561457 6 7 8 9 10 6 C 0.000000 7 H 4.780353 0.000000 8 H 2.161934 5.088681 0.000000 9 H 3.405636 3.118567 2.480497 0.000000 10 C 4.301134 1.110928 4.650605 2.686376 0.000000 11 C 3.775674 3.411392 5.397910 4.725003 3.031446 12 H 2.151215 5.125071 4.302033 4.966909 4.691988 13 H 1.088337 5.845946 2.488762 4.303202 5.389398 14 H 4.109079 4.324345 5.840595 5.342535 3.753156 15 S 5.301861 2.397959 6.100769 4.367117 1.823923 16 O 5.317324 3.577291 6.121246 4.622396 2.670060 17 O 4.903132 2.816896 6.197035 4.954964 2.599744 18 H 4.120066 3.916993 5.887524 5.417646 3.809397 19 H 4.804585 1.777189 4.699293 2.401309 1.105246 11 12 13 14 15 11 C 0.000000 12 H 2.649084 0.000000 13 H 4.633611 2.479779 0.000000 14 H 1.111947 2.726982 4.852773 0.000000 15 S 2.676280 5.018245 6.347596 3.058605 0.000000 16 O 3.089127 5.046931 6.288942 2.980538 1.461261 17 O 1.424770 4.055646 5.860445 2.058018 1.689700 18 H 1.112136 2.675446 4.851554 1.816800 3.543672 19 H 4.047391 5.518739 5.870431 4.645525 2.427575 16 17 18 19 16 O 0.000000 17 O 2.599857 0.000000 18 H 4.138722 1.982017 0.000000 19 H 2.951322 3.597574 4.888546 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.928062 -0.866172 -0.144092 2 6 0 1.696457 -1.441723 0.157211 3 6 0 0.545348 -0.641719 0.304321 4 6 0 0.647260 0.747246 0.136692 5 6 0 1.895728 1.319650 -0.172582 6 6 0 3.029474 0.522782 -0.308110 7 1 0 -0.859599 -1.338965 1.756056 8 1 0 3.812179 -1.491802 -0.255362 9 1 0 1.619531 -2.521185 0.278989 10 6 0 -0.745179 -1.302216 0.651647 11 6 0 -0.521243 1.690681 0.224929 12 1 0 1.975130 2.397904 -0.309488 13 1 0 3.991242 0.973502 -0.545445 14 1 0 -0.705427 2.175701 -0.758564 15 16 0 -2.183780 -0.393855 -0.005625 16 8 0 -2.083224 -0.371591 -1.463251 17 8 0 -1.743731 1.098108 0.654291 18 1 0 -0.356896 2.471313 0.999816 19 1 0 -0.775475 -2.348099 0.295586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1057002 0.7499139 0.6291697 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 343.7073955833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.018958 -0.006173 0.000994 Ang= -2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778525777399E-01 A.U. after 17 cycles NFock= 16 Conv=0.99D-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 0.000188706 0.001120057 -0.000414102 2 6 -0.000675776 0.000197743 0.000494915 3 6 -0.000546548 -0.001547760 0.000304861 4 6 0.001590195 0.001095782 -0.001590646 5 6 -0.000386012 -0.000195575 0.000432167 6 6 0.000190574 -0.001262117 0.000302940 7 1 0.000076035 -0.000746073 -0.000359865 8 1 -0.000114176 -0.000030680 0.000011254 9 1 0.000122411 0.000154797 -0.000081233 10 6 0.001101380 0.000054658 0.000246168 11 6 0.001143208 0.001094342 0.000601735 12 1 0.000071242 -0.000090349 0.000001034 13 1 -0.000072712 0.000043859 0.000039503 14 1 -0.000265903 -0.000043336 0.000314866 15 16 -0.000010184 -0.000149764 0.002161768 16 8 0.000153824 0.000310106 -0.001037957 17 8 -0.002527456 0.000043279 -0.001016009 18 1 0.000107926 0.000181249 -0.000461701 19 1 -0.000146732 -0.000230215 0.000050304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002527456 RMS 0.000750235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001806798 RMS 0.000426066 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 Update second derivatives using D2CorX and points 27 28 DE= -2.30D-04 DEPred=-4.49D-04 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 9.99D-01 DXNew= 8.6337D-01 2.9984D+00 Trust test= 5.12D-01 RLast= 9.99D-01 DXMaxT set to 8.63D-01 ITU= 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00934 0.01249 0.01569 0.01718 Eigenvalues --- 0.01822 0.01882 0.02019 0.02068 0.02167 Eigenvalues --- 0.02359 0.04595 0.04996 0.05959 0.07221 Eigenvalues --- 0.07775 0.08825 0.11166 0.11637 0.12238 Eigenvalues --- 0.15579 0.15953 0.15999 0.16004 0.16393 Eigenvalues --- 0.17562 0.19641 0.21407 0.22003 0.22922 Eigenvalues --- 0.23972 0.24921 0.28774 0.34659 0.34822 Eigenvalues --- 0.34833 0.35008 0.35105 0.35621 0.35814 Eigenvalues --- 0.35921 0.36718 0.37337 0.39930 0.41066 Eigenvalues --- 0.48035 0.51530 0.53308 0.57129 0.78062 Eigenvalues --- 1.07984 RFO step: Lambda=-9.07257986D-05 EMin= 5.83865552D-04 Quartic linear search produced a step of -0.17520. Iteration 1 RMS(Cart)= 0.00711556 RMS(Int)= 0.00055991 Iteration 2 RMS(Cart)= 0.00004932 RMS(Int)= 0.00055792 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00055792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63133 0.00003 0.00082 -0.00068 -0.00001 2.63132 R2 2.64992 -0.00109 -0.00132 -0.00005 -0.00159 2.64833 R3 2.05751 -0.00007 0.00000 0.00003 0.00003 2.05754 R4 2.66357 -0.00073 -0.00136 0.00093 -0.00036 2.66322 R5 2.05797 -0.00019 -0.00013 -0.00022 -0.00035 2.05762 R6 2.65081 0.00163 0.00153 0.00012 0.00193 2.65274 R7 2.81712 -0.00046 -0.00144 0.00089 -0.00101 2.81610 R8 2.66040 -0.00040 -0.00117 0.00088 -0.00014 2.66026 R9 2.84293 0.00132 -0.00004 0.00135 0.00182 2.84475 R10 2.63123 0.00028 0.00095 -0.00058 0.00030 2.63153 R11 2.05944 -0.00008 -0.00003 0.00002 -0.00001 2.05942 R12 2.05666 -0.00007 -0.00004 0.00008 0.00005 2.05670 R13 2.09935 -0.00049 -0.00095 -0.00021 -0.00116 2.09819 R14 3.44672 0.00054 0.00118 -0.00146 -0.00072 3.44600 R15 2.08861 0.00024 0.00010 0.00100 0.00110 2.08971 R16 2.10128 -0.00024 -0.00039 -0.00027 -0.00066 2.10061 R17 2.69243 0.00181 0.00178 0.00139 0.00364 2.69606 R18 2.10163 -0.00006 0.00000 -0.00045 -0.00045 2.10119 R19 2.76138 0.00095 0.00006 0.00040 0.00046 2.76184 R20 3.19307 0.00008 -0.00205 0.00516 0.00309 3.19616 A1 2.09288 0.00022 0.00010 0.00013 0.00014 2.09302 A2 2.09767 -0.00020 -0.00077 0.00041 -0.00031 2.09736 A3 2.09264 -0.00002 0.00067 -0.00054 0.00017 2.09281 A4 2.10636 0.00008 -0.00019 0.00024 0.00026 2.10662 A5 2.09022 -0.00015 -0.00049 -0.00002 -0.00061 2.08961 A6 2.08660 0.00007 0.00068 -0.00022 0.00035 2.08695 A7 2.08311 -0.00012 0.00034 -0.00033 0.00002 2.08313 A8 2.07126 -0.00061 0.00188 -0.00438 -0.00338 2.06788 A9 2.12874 0.00072 -0.00221 0.00462 0.00331 2.13205 A10 2.08664 -0.00041 -0.00046 -0.00031 -0.00120 2.08545 A11 2.16218 -0.00041 -0.00102 -0.00066 0.00025 2.16243 A12 2.03388 0.00081 0.00156 0.00088 0.00103 2.03491 A13 2.10688 0.00008 0.00010 0.00031 0.00075 2.10763 A14 2.08804 0.00005 0.00061 -0.00068 -0.00024 2.08780 A15 2.08827 -0.00013 -0.00071 0.00037 -0.00051 2.08776 A16 2.09047 0.00013 0.00010 -0.00004 0.00004 2.09050 A17 2.09395 0.00000 0.00066 -0.00055 0.00013 2.09409 A18 2.09875 -0.00013 -0.00077 0.00059 -0.00016 2.09859 A19 1.91287 0.00018 0.00296 -0.00142 0.00143 1.91430 A20 1.95863 -0.00033 -0.00520 0.00656 0.00179 1.96042 A21 1.94758 0.00011 0.00118 -0.00185 -0.00080 1.94678 A22 1.86867 0.00018 0.00214 0.00267 0.00480 1.87347 A23 1.86099 -0.00030 -0.00071 -0.00369 -0.00433 1.85666 A24 1.91088 0.00016 -0.00010 -0.00261 -0.00298 1.90790 A25 1.92871 -0.00005 0.00190 -0.00339 -0.00205 1.92666 A26 2.00788 -0.00012 0.00473 -0.00279 0.00488 2.01276 A27 1.94579 0.00036 -0.00181 0.00392 0.00131 1.94710 A28 1.88161 -0.00028 -0.00646 0.00180 -0.00557 1.87604 A29 1.91195 -0.00020 -0.00048 -0.00043 -0.00073 1.91122 A30 1.78110 0.00030 0.00176 0.00128 0.00210 1.78320 A31 1.88891 -0.00027 -0.00115 -0.00137 -0.00231 1.88660 A32 1.66453 0.00090 0.00357 0.00579 0.01064 1.67517 A33 1.93714 -0.00075 0.00151 -0.00981 -0.00859 1.92855 A34 2.06349 -0.00013 0.00980 -0.00829 0.00412 2.06760 D1 -0.00349 0.00001 -0.00057 0.00231 0.00176 -0.00173 D2 3.13610 0.00002 -0.00079 0.00185 0.00105 3.13714 D3 3.14098 0.00001 -0.00027 0.00171 0.00146 -3.14075 D4 -0.00262 0.00002 -0.00050 0.00126 0.00075 -0.00188 D5 -0.00337 -0.00003 0.00086 -0.00195 -0.00108 -0.00444 D6 -3.13961 -0.00001 0.00097 -0.00298 -0.00201 3.14156 D7 3.13536 -0.00003 0.00056 -0.00136 -0.00078 3.13458 D8 -0.00088 -0.00001 0.00067 -0.00238 -0.00172 -0.00260 D9 0.00627 0.00003 -0.00071 0.00049 -0.00027 0.00600 D10 -3.12231 0.00002 -0.00411 0.00754 0.00339 -3.11892 D11 -3.13332 0.00002 -0.00048 0.00094 0.00044 -3.13288 D12 0.02129 0.00001 -0.00388 0.00799 0.00410 0.02539 D13 -0.00222 -0.00005 0.00168 -0.00360 -0.00187 -0.00409 D14 3.10475 -0.00010 0.00760 -0.00667 0.00110 3.10584 D15 3.12591 -0.00005 0.00518 -0.01097 -0.00572 3.12019 D16 -0.05031 -0.00010 0.01111 -0.01403 -0.00276 -0.05307 D17 1.58065 -0.00040 0.02148 -0.03792 -0.01642 1.56422 D18 -2.62881 -0.00026 0.02277 -0.03139 -0.00831 -2.63712 D19 -0.47666 -0.00021 0.01971 -0.03133 -0.01149 -0.48815 D20 -1.54757 -0.00040 0.01800 -0.03064 -0.01263 -1.56020 D21 0.52615 -0.00026 0.01928 -0.02411 -0.00451 0.52164 D22 2.67831 -0.00021 0.01622 -0.02404 -0.00769 2.67061 D23 -0.00461 0.00003 -0.00140 0.00399 0.00256 -0.00205 D24 3.13467 0.00000 -0.00122 0.00331 0.00210 3.13677 D25 -3.11408 0.00010 -0.00690 0.00686 -0.00018 -3.11425 D26 0.02521 0.00007 -0.00672 0.00618 -0.00064 0.02457 D27 -2.00946 0.00033 -0.05034 0.05195 0.00119 -2.00827 D28 0.12602 -0.00018 -0.05392 0.04960 -0.00423 0.12179 D29 2.14302 0.00038 -0.04979 0.05217 0.00265 2.14567 D30 1.09847 0.00026 -0.04458 0.04895 0.00404 1.10250 D31 -3.04923 -0.00025 -0.04816 0.04660 -0.00139 -3.05062 D32 -1.03224 0.00031 -0.04403 0.04917 0.00550 -1.02674 D33 0.00743 0.00001 0.00013 -0.00119 -0.00108 0.00635 D34 -3.13952 -0.00001 0.00002 -0.00017 -0.00014 -3.13967 D35 -3.13185 0.00004 -0.00005 -0.00051 -0.00062 -3.13247 D36 0.00438 0.00003 -0.00016 0.00051 0.00032 0.00470 D37 1.07666 -0.00031 -0.00866 0.01702 0.00835 1.08501 D38 -0.91631 0.00021 -0.01144 0.02565 0.01394 -0.90237 D39 -3.10697 -0.00016 -0.00676 0.02090 0.01435 -3.09262 D40 1.18324 0.00035 -0.00954 0.02953 0.01994 1.20318 D41 -1.09596 -0.00033 -0.00649 0.01668 0.01031 -1.08565 D42 -3.08893 0.00018 -0.00927 0.02531 0.01591 -3.07303 D43 -0.76728 0.00076 0.06159 -0.04006 0.02097 -0.74631 D44 1.39333 0.00039 0.06226 -0.04504 0.01736 1.41069 D45 -2.87689 0.00019 0.06002 -0.04424 0.01534 -2.86155 D46 1.09051 -0.00049 -0.02977 0.00501 -0.02386 1.06665 D47 -0.86205 -0.00041 -0.03055 0.00641 -0.02386 -0.88591 Item Value Threshold Converged? Maximum Force 0.001807 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.030249 0.001800 NO RMS Displacement 0.007114 0.001200 NO Predicted change in Energy=-5.402736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.743106 -1.018223 -0.059079 2 6 0 1.525102 -1.415902 0.486081 3 6 0 0.448679 -0.511003 0.579029 4 6 0 0.610577 0.801637 0.108566 5 6 0 1.845384 1.192755 -0.442830 6 6 0 2.905836 0.293836 -0.523875 7 1 0 -0.797561 -0.794366 2.292110 8 1 0 3.568751 -1.724714 -0.127407 9 1 0 1.400842 -2.437259 0.842418 10 6 0 -0.823060 -0.980606 1.197822 11 6 0 -0.482031 1.837154 0.116658 12 1 0 1.972057 2.209953 -0.812868 13 1 0 3.857434 0.605744 -0.950142 14 1 0 -0.754368 2.120930 -0.923029 15 16 0 -2.280274 -0.109649 0.532033 16 8 0 -2.368037 -0.399134 -0.897823 17 8 0 -1.682584 1.452285 0.784494 18 1 0 -0.179961 2.745468 0.682378 19 1 0 -0.958502 -2.070649 1.070098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392437 0.000000 3 C 2.434923 1.409315 0.000000 4 C 2.808500 2.428240 1.403770 0.000000 5 C 2.416939 2.787570 2.428533 1.407750 0.000000 6 C 1.401433 2.418603 2.811011 2.434350 1.392546 7 H 4.256116 3.007127 2.137301 3.049253 4.291120 8 H 1.088801 2.155976 3.421549 3.897297 3.403103 9 H 2.151286 1.088846 2.164821 3.413723 3.876401 10 C 3.781369 2.491972 1.490218 2.533413 3.812588 11 C 4.311098 3.840238 2.567849 1.505375 2.478938 12 H 3.403504 3.877352 3.414917 2.164722 1.089801 13 H 2.161710 3.404344 3.899372 3.420719 2.156454 14 H 4.778390 4.437426 3.260455 2.160509 2.801929 15 S 5.138994 4.023593 2.758710 3.060520 4.434824 16 O 5.216372 4.255061 3.182373 3.365533 4.527035 17 O 5.138264 4.313328 2.904995 2.477662 3.744361 18 H 4.822805 4.501418 3.318203 2.175474 2.789091 19 H 4.010554 2.634020 2.157268 3.411243 4.560761 6 7 8 9 10 6 C 0.000000 7 H 4.777982 0.000000 8 H 2.161293 5.077824 0.000000 9 H 3.404503 3.103818 2.479538 0.000000 10 C 4.300361 1.110316 4.647357 2.682143 0.000000 11 C 3.777533 3.428855 5.399565 4.726790 3.037266 12 H 2.151039 5.132018 4.301267 4.966169 4.694168 13 H 1.088360 5.843072 2.488225 4.302090 5.388625 14 H 4.110315 4.340269 5.840492 5.342173 3.757958 15 S 5.307870 2.401072 6.103637 4.366317 1.823544 16 O 5.332334 3.577468 6.131570 4.624591 2.667731 17 O 4.909932 2.846684 6.204950 4.963812 2.613155 18 H 4.121612 3.937396 5.889916 5.420812 3.816134 19 H 4.802567 1.774293 4.695712 2.398489 1.105827 11 12 13 14 15 11 C 0.000000 12 H 2.650574 0.000000 13 H 4.635233 2.479310 0.000000 14 H 1.111595 2.730101 4.854404 0.000000 15 S 2.682584 5.027089 6.354533 3.069377 0.000000 16 O 3.096316 5.064678 6.306267 2.992539 1.461503 17 O 1.426695 4.059806 5.866634 2.055312 1.691333 18 H 1.111899 2.674643 4.852226 1.815853 3.547620 19 H 4.050555 5.518813 5.868364 4.645811 2.425308 16 17 18 19 16 O 0.000000 17 O 2.593798 0.000000 18 H 4.144060 1.985101 0.000000 19 H 2.941677 3.607898 4.894020 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.929558 -0.867904 -0.143847 2 6 0 1.696532 -1.442012 0.154358 3 6 0 0.546105 -0.640990 0.299446 4 6 0 0.649978 0.749022 0.133172 5 6 0 1.900860 1.319028 -0.170384 6 6 0 3.033694 0.520375 -0.304638 7 1 0 -0.849857 -1.355514 1.751618 8 1 0 3.812660 -1.495044 -0.254813 9 1 0 1.618451 -2.521389 0.274500 10 6 0 -0.742214 -1.304076 0.647730 11 6 0 -0.518020 1.694670 0.220830 12 1 0 1.983144 2.397424 -0.304390 13 1 0 3.996967 0.970168 -0.537704 14 1 0 -0.699195 2.178633 -0.763344 15 16 0 -2.185562 -0.395293 0.002615 16 8 0 -2.095092 -0.376174 -1.455960 17 8 0 -1.747997 1.107760 0.642910 18 1 0 -0.353710 2.476378 0.994299 19 1 0 -0.773701 -2.347339 0.282401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1060767 0.7486469 0.6270782 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 343.5498498078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000628 -0.000366 0.000238 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779302426831E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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 0.000333537 0.000634309 -0.000315322 2 6 -0.000675415 0.000224583 0.000311438 3 6 -0.000142484 -0.000767413 0.000242568 4 6 0.000809328 0.000641563 -0.000708622 5 6 -0.000781237 -0.000024751 0.000346129 6 6 0.000259472 -0.000757363 0.000172901 7 1 0.000000703 -0.000367824 -0.000220298 8 1 -0.000076883 -0.000057870 0.000034795 9 1 0.000093566 0.000054942 -0.000020403 10 6 0.000613719 0.000245124 0.000127121 11 6 0.000382744 0.000079638 0.000401877 12 1 0.000056869 -0.000059332 -0.000012079 13 1 -0.000073256 0.000075395 -0.000002279 14 1 -0.000189226 0.000090708 0.000024146 15 16 0.000535784 0.001316429 0.001469789 16 8 -0.000019208 -0.000066363 -0.000933509 17 8 -0.000974848 -0.000992023 -0.000591921 18 1 -0.000018015 -0.000082159 -0.000258463 19 1 -0.000135151 -0.000187591 -0.000067865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469789 RMS 0.000484218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001143110 RMS 0.000222092 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 28 29 DE= -7.77D-05 DEPred=-5.40D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 1.4520D+00 2.0402D-01 Trust test= 1.44D+00 RLast= 6.80D-02 DXMaxT set to 8.63D-01 ITU= 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00826 0.01080 0.01563 0.01721 Eigenvalues --- 0.01825 0.01889 0.02019 0.02068 0.02168 Eigenvalues --- 0.02359 0.04586 0.05060 0.06036 0.07197 Eigenvalues --- 0.07420 0.08791 0.10996 0.11369 0.12237 Eigenvalues --- 0.15518 0.15937 0.16000 0.16004 0.16336 Eigenvalues --- 0.17650 0.19609 0.21529 0.22002 0.22988 Eigenvalues --- 0.24074 0.25251 0.28349 0.34563 0.34811 Eigenvalues --- 0.34831 0.35017 0.35088 0.35325 0.35808 Eigenvalues --- 0.35933 0.36765 0.37250 0.38521 0.40244 Eigenvalues --- 0.48272 0.51470 0.52353 0.57121 0.75852 Eigenvalues --- 1.04860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-1.03943734D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46232 -0.46232 Iteration 1 RMS(Cart)= 0.02817592 RMS(Int)= 0.00048890 Iteration 2 RMS(Cart)= 0.00059788 RMS(Int)= 0.00010136 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00010136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63132 0.00024 0.00000 0.00041 0.00043 2.63176 R2 2.64833 -0.00054 -0.00074 -0.00099 -0.00168 2.64665 R3 2.05754 -0.00002 0.00001 -0.00006 -0.00005 2.05749 R4 2.66322 -0.00053 -0.00016 -0.00082 -0.00101 2.66221 R5 2.05762 -0.00007 -0.00016 -0.00010 -0.00026 2.05736 R6 2.65274 0.00052 0.00089 0.00040 0.00121 2.65395 R7 2.81610 -0.00039 -0.00047 0.00028 -0.00017 2.81594 R8 2.66026 -0.00062 -0.00007 -0.00139 -0.00148 2.65878 R9 2.84475 0.00019 0.00084 -0.00047 0.00032 2.84506 R10 2.63153 0.00030 0.00014 0.00038 0.00054 2.63207 R11 2.05942 -0.00004 -0.00001 -0.00005 -0.00005 2.05937 R12 2.05670 -0.00004 0.00002 -0.00012 -0.00010 2.05660 R13 2.09819 -0.00028 -0.00053 -0.00024 -0.00078 2.09742 R14 3.44600 0.00016 -0.00033 -0.00170 -0.00198 3.44401 R15 2.08971 0.00021 0.00051 0.00173 0.00223 2.09194 R16 2.10061 0.00005 -0.00031 -0.00002 -0.00033 2.10028 R17 2.69606 0.00029 0.00168 0.00056 0.00222 2.69828 R18 2.10119 -0.00020 -0.00021 -0.00100 -0.00120 2.09998 R19 2.76184 0.00093 0.00021 0.00195 0.00216 2.76400 R20 3.19616 -0.00114 0.00143 0.00300 0.00445 3.20060 A1 2.09302 0.00002 0.00006 -0.00015 -0.00007 2.09295 A2 2.09736 -0.00011 -0.00014 -0.00067 -0.00082 2.09654 A3 2.09281 0.00009 0.00008 0.00082 0.00089 2.09370 A4 2.10662 0.00002 0.00012 0.00052 0.00058 2.10721 A5 2.08961 -0.00009 -0.00028 -0.00095 -0.00121 2.08840 A6 2.08695 0.00008 0.00016 0.00044 0.00063 2.08758 A7 2.08313 -0.00003 0.00001 -0.00061 -0.00057 2.08255 A8 2.06788 -0.00010 -0.00156 -0.00316 -0.00449 2.06339 A9 2.13205 0.00013 0.00153 0.00374 0.00500 2.13705 A10 2.08545 -0.00006 -0.00055 0.00017 -0.00032 2.08513 A11 2.16243 -0.00019 0.00011 -0.00033 -0.00057 2.16186 A12 2.03491 0.00025 0.00048 0.00006 0.00082 2.03573 A13 2.10763 0.00005 0.00035 0.00042 0.00070 2.10833 A14 2.08780 0.00005 -0.00011 0.00010 0.00002 2.08782 A15 2.08776 -0.00010 -0.00024 -0.00052 -0.00072 2.08704 A16 2.09050 0.00000 0.00002 -0.00034 -0.00032 2.09019 A17 2.09409 0.00010 0.00006 0.00088 0.00094 2.09503 A18 2.09859 -0.00010 -0.00008 -0.00054 -0.00062 2.09796 A19 1.91430 0.00012 0.00066 -0.00149 -0.00081 1.91349 A20 1.96042 -0.00018 0.00083 0.00703 0.00758 1.96800 A21 1.94678 0.00008 -0.00037 -0.00220 -0.00248 1.94430 A22 1.87347 0.00003 0.00222 0.00204 0.00429 1.87776 A23 1.85666 -0.00012 -0.00200 -0.00280 -0.00483 1.85183 A24 1.90790 0.00007 -0.00138 -0.00295 -0.00421 1.90369 A25 1.92666 0.00011 -0.00095 0.00044 -0.00043 1.92622 A26 2.01276 0.00002 0.00226 -0.00515 -0.00334 2.00941 A27 1.94710 0.00006 0.00060 0.00340 0.00413 1.95123 A28 1.87604 -0.00019 -0.00258 0.00400 0.00158 1.87762 A29 1.91122 -0.00011 -0.00034 0.00023 -0.00013 1.91109 A30 1.78320 0.00009 0.00097 -0.00294 -0.00185 1.78136 A31 1.88660 -0.00008 -0.00107 0.00000 -0.00106 1.88554 A32 1.67517 0.00041 0.00492 0.00287 0.00749 1.68266 A33 1.92855 -0.00023 -0.00397 -0.00757 -0.01147 1.91708 A34 2.06760 0.00000 0.00190 -0.01251 -0.01094 2.05666 D1 -0.00173 0.00000 0.00081 0.00048 0.00129 -0.00044 D2 3.13714 0.00002 0.00048 0.00106 0.00154 3.13868 D3 -3.14075 -0.00001 0.00067 0.00042 0.00109 -3.13966 D4 -0.00188 0.00002 0.00035 0.00099 0.00133 -0.00054 D5 -0.00444 -0.00002 -0.00050 0.00014 -0.00036 -0.00481 D6 3.14156 0.00000 -0.00093 -0.00006 -0.00098 3.14058 D7 3.13458 -0.00001 -0.00036 0.00020 -0.00016 3.13442 D8 -0.00260 0.00001 -0.00079 0.00001 -0.00079 -0.00339 D9 0.00600 0.00003 -0.00013 -0.00073 -0.00084 0.00516 D10 -3.11892 0.00002 0.00157 0.00128 0.00283 -3.11608 D11 -3.13288 0.00000 0.00020 -0.00130 -0.00109 -3.13396 D12 0.02539 -0.00001 0.00190 0.00071 0.00259 0.02798 D13 -0.00409 -0.00003 -0.00086 0.00035 -0.00051 -0.00460 D14 3.10584 -0.00007 0.00051 -0.00326 -0.00277 3.10307 D15 3.12019 -0.00002 -0.00264 -0.00181 -0.00445 3.11574 D16 -0.05307 -0.00006 -0.00127 -0.00542 -0.00671 -0.05977 D17 1.56422 -0.00020 -0.00759 -0.04150 -0.04907 1.51516 D18 -2.63712 -0.00020 -0.00384 -0.03543 -0.03932 -2.67644 D19 -0.48815 -0.00018 -0.00531 -0.03575 -0.04110 -0.52925 D20 -1.56020 -0.00021 -0.00584 -0.03938 -0.04521 -1.60541 D21 0.52164 -0.00021 -0.00209 -0.03331 -0.03546 0.48618 D22 2.67061 -0.00019 -0.00356 -0.03363 -0.03724 2.63337 D23 -0.00205 0.00001 0.00118 0.00027 0.00144 -0.00060 D24 3.13677 -0.00001 0.00097 0.00030 0.00126 3.13803 D25 -3.11425 0.00005 -0.00008 0.00363 0.00356 -3.11069 D26 0.02457 0.00003 -0.00030 0.00366 0.00338 0.02795 D27 -2.00827 0.00010 0.00055 0.05181 0.05244 -1.95583 D28 0.12179 -0.00006 -0.00196 0.05369 0.05175 0.17354 D29 2.14567 0.00012 0.00123 0.04888 0.05008 2.19575 D30 1.10250 0.00006 0.00187 0.04830 0.05023 1.15273 D31 -3.05062 -0.00009 -0.00064 0.05018 0.04953 -3.00109 D32 -1.02674 0.00008 0.00254 0.04536 0.04786 -0.97888 D33 0.00635 0.00001 -0.00050 -0.00051 -0.00101 0.00535 D34 -3.13967 -0.00001 -0.00007 -0.00031 -0.00038 -3.14004 D35 -3.13247 0.00003 -0.00029 -0.00054 -0.00082 -3.13329 D36 0.00470 0.00001 0.00015 -0.00035 -0.00020 0.00450 D37 1.08501 -0.00005 0.00386 0.01784 0.02168 1.10668 D38 -0.90237 0.00005 0.00644 0.02488 0.03137 -0.87101 D39 -3.09262 0.00000 0.00663 0.02161 0.02820 -3.06442 D40 1.20318 0.00011 0.00922 0.02865 0.03789 1.24107 D41 -1.08565 -0.00008 0.00477 0.01790 0.02266 -1.06299 D42 -3.07303 0.00002 0.00735 0.02495 0.03235 -3.04068 D43 -0.74631 0.00014 0.00970 -0.05514 -0.04534 -0.79165 D44 1.41069 0.00015 0.00803 -0.05502 -0.04699 1.36370 D45 -2.86155 0.00000 0.00709 -0.05454 -0.04736 -2.90891 D46 1.06665 -0.00009 -0.01103 0.01760 0.00636 1.07301 D47 -0.88591 -0.00013 -0.01103 0.01831 0.00727 -0.87864 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.112531 0.001800 NO RMS Displacement 0.028131 0.001200 NO Predicted change in Energy=-2.743969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748873 -1.014552 -0.049037 2 6 0 1.527450 -1.414147 0.487591 3 6 0 0.448657 -0.512098 0.572306 4 6 0 0.611955 0.801393 0.102788 5 6 0 1.850011 1.194242 -0.437989 6 6 0 2.912866 0.297098 -0.511861 7 1 0 -0.781067 -0.847732 2.286661 8 1 0 3.575450 -1.720469 -0.111368 9 1 0 1.403801 -2.435545 0.843594 10 6 0 -0.822352 -0.989255 1.186591 11 6 0 -0.484153 1.833473 0.099374 12 1 0 1.978468 2.211877 -0.806119 13 1 0 3.866807 0.611705 -0.930702 14 1 0 -0.783794 2.075987 -0.943054 15 16 0 -2.283777 -0.091511 0.570330 16 8 0 -2.408282 -0.358444 -0.862351 17 8 0 -1.665022 1.466286 0.813188 18 1 0 -0.176273 2.764123 0.622829 19 1 0 -0.968230 -2.074176 1.021862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392666 0.000000 3 C 2.435061 1.408781 0.000000 4 C 2.808402 2.427925 1.404412 0.000000 5 C 2.416196 2.786473 2.428186 1.406966 0.000000 6 C 1.400545 2.417982 2.811146 2.434398 1.392832 7 H 4.236011 2.981062 2.136325 3.070737 4.303016 8 H 1.088776 2.155664 3.421170 3.897172 3.402845 9 H 2.150635 1.088706 2.164611 3.413734 3.875166 10 C 3.779029 2.488112 1.490130 2.537378 3.814242 11 C 4.311117 3.839830 2.568172 1.505541 2.479052 12 H 3.402431 3.876229 3.414736 2.164009 1.089772 13 H 2.161439 3.404147 3.899451 3.420255 2.156288 14 H 4.778120 4.423757 3.242443 2.160206 2.823029 15 S 5.153949 4.035054 2.764614 3.066128 4.445006 16 O 5.261958 4.292649 3.200617 3.376173 4.552359 17 O 5.136191 4.312167 2.905110 2.476161 3.740977 18 H 4.825584 4.514299 3.335673 2.178085 2.774111 19 H 4.010796 2.636191 2.156329 3.407430 4.555898 6 7 8 9 10 6 C 0.000000 7 H 4.773626 0.000000 8 H 2.161016 5.048906 0.000000 9 H 3.403215 3.062227 2.477770 0.000000 10 C 4.300150 1.109905 4.643278 2.676781 0.000000 11 C 3.778067 3.472930 5.399564 4.726811 3.043717 12 H 2.150829 5.151847 4.300741 4.964909 4.697098 13 H 1.088306 5.838160 2.489022 4.301192 5.388340 14 H 4.125005 4.356513 5.840187 5.322744 3.732638 15 S 5.322335 2.403290 6.119539 4.378058 1.822494 16 O 5.372819 3.578200 6.182567 4.664394 2.666695 17 O 4.907118 2.882218 6.202641 4.964159 2.622824 18 H 4.112968 4.022389 5.892880 5.438926 3.850077 19 H 4.799807 1.771698 4.696205 2.406012 1.107009 11 12 13 14 15 11 C 0.000000 12 H 2.650964 0.000000 13 H 4.635152 2.478285 0.000000 14 H 1.111420 2.768990 4.875691 0.000000 15 S 2.676941 5.036561 6.370031 3.039462 0.000000 16 O 3.071105 5.084613 6.350008 2.927786 1.462645 17 O 1.427868 4.056239 5.862814 2.057348 1.693685 18 H 1.111262 2.643819 4.836616 1.815104 3.549504 19 H 4.044136 5.513147 5.865496 4.595516 2.421881 16 17 18 19 16 O 0.000000 17 O 2.586408 0.000000 18 H 4.115586 1.984185 0.000000 19 H 2.927072 3.614407 4.918898 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.939362 -0.863170 -0.140797 2 6 0 1.704381 -1.442268 0.140253 3 6 0 0.550465 -0.645947 0.278140 4 6 0 0.652937 0.746108 0.123042 5 6 0 1.905417 1.320529 -0.161366 6 6 0 3.041938 0.525653 -0.289713 7 1 0 -0.828026 -1.423787 1.712926 8 1 0 3.824461 -1.488257 -0.247088 9 1 0 1.629003 -2.522550 0.252459 10 6 0 -0.735629 -1.320626 0.611695 11 6 0 -0.519398 1.687494 0.200998 12 1 0 1.987211 2.400111 -0.285516 13 1 0 4.006226 0.980326 -0.508418 14 1 0 -0.721668 2.136652 -0.795294 15 16 0 -2.190795 -0.395801 0.021209 16 8 0 -2.133528 -0.346012 -1.439466 17 8 0 -1.736498 1.103120 0.665738 18 1 0 -0.350896 2.495662 0.944891 19 1 0 -0.770222 -2.348856 0.203019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1207290 0.7451725 0.6235089 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 343.4401539144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003940 -0.001579 0.000032 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779632335389E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 0.000402623 0.000211263 -0.000226751 2 6 -0.000373633 0.000043367 0.000235022 3 6 -0.000124849 -0.000263197 0.000224521 4 6 0.000257093 0.000303566 -0.000289158 5 6 -0.000585259 0.000214554 0.000127698 6 6 0.000349772 -0.000371228 0.000033923 7 1 -0.000145805 0.000033283 -0.000075115 8 1 -0.000011414 -0.000047861 0.000029264 9 1 0.000042590 -0.000040699 0.000012818 10 6 0.000244998 -0.000146993 -0.000011999 11 6 -0.000396348 -0.000127759 0.000700914 12 1 0.000057576 0.000003421 -0.000033623 13 1 -0.000019969 0.000057059 -0.000022330 14 1 -0.000091997 0.000152085 -0.000174806 15 16 0.000559147 0.001976372 0.000941820 16 8 -0.000064024 -0.000251649 -0.000447093 17 8 -0.000242926 -0.001742984 -0.000672100 18 1 0.000193867 -0.000020729 -0.000161620 19 1 -0.000051440 0.000018128 -0.000191385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976372 RMS 0.000446739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001675829 RMS 0.000208038 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 28 29 30 DE= -3.30D-05 DEPred=-2.74D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.4520D+00 5.8538D-01 Trust test= 1.20D+00 RLast= 1.95D-01 DXMaxT set to 8.63D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00617 0.01064 0.01565 0.01720 Eigenvalues --- 0.01827 0.01889 0.02019 0.02068 0.02168 Eigenvalues --- 0.02360 0.04614 0.05375 0.06050 0.07294 Eigenvalues --- 0.07566 0.08791 0.11110 0.11352 0.12269 Eigenvalues --- 0.15360 0.15963 0.16000 0.16004 0.16629 Eigenvalues --- 0.17582 0.19788 0.21394 0.22002 0.23021 Eigenvalues --- 0.24046 0.25141 0.28217 0.34108 0.34706 Eigenvalues --- 0.34835 0.34863 0.35099 0.35146 0.35820 Eigenvalues --- 0.35920 0.36672 0.36769 0.38115 0.40297 Eigenvalues --- 0.47897 0.51403 0.52134 0.57165 0.81872 Eigenvalues --- 1.04549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 RFO step: Lambda=-6.49497322D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11235 0.04068 -0.15303 Iteration 1 RMS(Cart)= 0.00692274 RMS(Int)= 0.00003446 Iteration 2 RMS(Cart)= 0.00003537 RMS(Int)= 0.00001760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63176 0.00043 0.00005 0.00073 0.00078 2.63254 R2 2.64665 -0.00007 -0.00043 -0.00058 -0.00100 2.64564 R3 2.05749 0.00002 0.00000 0.00005 0.00005 2.05754 R4 2.66221 -0.00003 -0.00017 -0.00044 -0.00062 2.66159 R5 2.05736 0.00004 -0.00008 0.00007 -0.00001 2.05734 R6 2.65395 0.00017 0.00043 0.00047 0.00089 2.65484 R7 2.81594 -0.00011 -0.00017 -0.00034 -0.00053 2.81541 R8 2.65878 -0.00021 -0.00019 -0.00083 -0.00102 2.65776 R9 2.84506 -0.00008 0.00031 -0.00054 -0.00022 2.84484 R10 2.63207 0.00042 0.00011 0.00070 0.00081 2.63288 R11 2.05937 0.00002 -0.00001 0.00003 0.00002 2.05939 R12 2.05660 0.00001 0.00000 -0.00001 -0.00002 2.05658 R13 2.09742 -0.00008 -0.00026 -0.00023 -0.00049 2.09692 R14 3.44401 0.00001 -0.00033 0.00024 -0.00010 3.44392 R15 2.09194 0.00002 0.00042 0.00025 0.00067 2.09262 R16 2.10028 0.00022 -0.00014 0.00052 0.00038 2.10066 R17 2.69828 -0.00034 0.00081 -0.00020 0.00061 2.69889 R18 2.09998 -0.00004 -0.00020 -0.00039 -0.00060 2.09938 R19 2.76400 0.00049 0.00031 0.00068 0.00099 2.76499 R20 3.20060 -0.00168 0.00097 -0.00275 -0.00177 3.19883 A1 2.09295 -0.00004 0.00001 -0.00016 -0.00014 2.09280 A2 2.09654 -0.00003 -0.00014 -0.00034 -0.00048 2.09606 A3 2.09370 0.00007 0.00013 0.00050 0.00063 2.09432 A4 2.10721 0.00000 0.00011 0.00040 0.00050 2.10771 A5 2.08840 -0.00005 -0.00023 -0.00051 -0.00074 2.08766 A6 2.08758 0.00004 0.00012 0.00011 0.00024 2.08782 A7 2.08255 -0.00003 -0.00006 -0.00044 -0.00049 2.08206 A8 2.06339 0.00019 -0.00102 -0.00043 -0.00140 2.06199 A9 2.13705 -0.00017 0.00107 0.00089 0.00190 2.13895 A10 2.08513 0.00009 -0.00022 0.00016 -0.00005 2.08508 A11 2.16186 -0.00017 -0.00003 -0.00008 -0.00015 2.16171 A12 2.03573 0.00008 0.00025 -0.00007 0.00022 2.03595 A13 2.10833 0.00000 0.00019 0.00028 0.00047 2.10879 A14 2.08782 0.00006 -0.00003 0.00025 0.00022 2.08804 A15 2.08704 -0.00007 -0.00016 -0.00054 -0.00069 2.08635 A16 2.09019 -0.00003 -0.00003 -0.00025 -0.00028 2.08991 A17 2.09503 0.00008 0.00013 0.00060 0.00072 2.09575 A18 2.09796 -0.00005 -0.00009 -0.00035 -0.00045 2.09752 A19 1.91349 0.00004 0.00013 0.00059 0.00072 1.91421 A20 1.96800 0.00004 0.00112 0.00143 0.00247 1.97047 A21 1.94430 0.00003 -0.00040 -0.00075 -0.00113 1.94317 A22 1.87776 -0.00020 0.00122 -0.00106 0.00016 1.87792 A23 1.85183 0.00008 -0.00120 0.00034 -0.00087 1.85096 A24 1.90369 0.00000 -0.00093 -0.00062 -0.00152 1.90217 A25 1.92622 0.00011 -0.00036 0.00140 0.00104 1.92727 A26 2.00941 0.00000 0.00037 -0.00034 -0.00001 2.00940 A27 1.95123 -0.00020 0.00066 -0.00071 -0.00003 1.95120 A28 1.87762 -0.00011 -0.00068 -0.00049 -0.00114 1.87647 A29 1.91109 -0.00006 -0.00013 -0.00035 -0.00048 1.91061 A30 1.78136 0.00026 0.00011 0.00037 0.00049 1.78184 A31 1.88554 -0.00011 -0.00047 -0.00093 -0.00139 1.88416 A32 1.68266 0.00006 0.00247 0.00164 0.00405 1.68671 A33 1.91708 0.00006 -0.00260 0.00106 -0.00153 1.91556 A34 2.05666 0.00037 -0.00060 0.00175 0.00112 2.05779 D1 -0.00044 0.00001 0.00041 -0.00016 0.00025 -0.00019 D2 3.13868 0.00002 0.00033 0.00014 0.00047 3.13914 D3 -3.13966 -0.00001 0.00035 -0.00024 0.00011 -3.13955 D4 -0.00054 0.00001 0.00026 0.00006 0.00032 -0.00022 D5 -0.00481 -0.00001 -0.00021 0.00013 -0.00007 -0.00488 D6 3.14058 0.00000 -0.00042 0.00028 -0.00014 3.14044 D7 3.13442 0.00001 -0.00014 0.00021 0.00007 3.13449 D8 -0.00339 0.00001 -0.00035 0.00035 0.00000 -0.00338 D9 0.00516 0.00000 -0.00014 -0.00023 -0.00036 0.00480 D10 -3.11608 0.00003 0.00084 -0.00148 -0.00065 -3.11673 D11 -3.13396 -0.00001 -0.00005 -0.00052 -0.00057 -3.13454 D12 0.02798 0.00001 0.00092 -0.00177 -0.00086 0.02713 D13 -0.00460 -0.00001 -0.00034 0.00063 0.00029 -0.00431 D14 3.10307 0.00001 -0.00014 0.00094 0.00079 3.10386 D15 3.11574 -0.00003 -0.00138 0.00192 0.00055 3.11628 D16 -0.05977 -0.00001 -0.00118 0.00223 0.00105 -0.05872 D17 1.51516 0.00001 -0.00803 -0.00554 -0.01356 1.50160 D18 -2.67644 -0.00018 -0.00569 -0.00554 -0.01124 -2.68768 D19 -0.52925 -0.00013 -0.00638 -0.00587 -0.01225 -0.54150 D20 -1.60541 0.00004 -0.00701 -0.00681 -0.01382 -1.61923 D21 0.48618 -0.00016 -0.00467 -0.00682 -0.01150 0.47468 D22 2.63337 -0.00011 -0.00536 -0.00714 -0.01252 2.62086 D23 -0.00060 0.00001 0.00055 -0.00067 -0.00012 -0.00072 D24 3.13803 0.00000 0.00046 -0.00031 0.00015 3.13818 D25 -3.11069 -0.00001 0.00037 -0.00095 -0.00058 -3.11127 D26 0.02795 -0.00001 0.00028 -0.00060 -0.00031 0.02764 D27 -1.95583 -0.00008 0.00607 0.00124 0.00732 -1.94850 D28 0.17354 -0.00013 0.00517 0.00145 0.00662 0.18016 D29 2.19575 0.00006 0.00603 0.00118 0.00722 2.20297 D30 1.15273 -0.00006 0.00626 0.00154 0.00781 1.16054 D31 -3.00109 -0.00012 0.00535 0.00175 0.00710 -2.99398 D32 -0.97888 0.00008 0.00622 0.00148 0.00770 -0.97118 D33 0.00535 0.00000 -0.00028 0.00028 0.00001 0.00535 D34 -3.14004 -0.00001 -0.00006 0.00014 0.00008 -3.13997 D35 -3.13329 0.00001 -0.00019 -0.00007 -0.00026 -3.13355 D36 0.00450 0.00000 0.00003 -0.00021 -0.00019 0.00431 D37 1.10668 0.00016 0.00371 0.00836 0.01207 1.11875 D38 -0.87101 0.00010 0.00566 0.00679 0.01246 -0.85855 D39 -3.06442 0.00010 0.00536 0.00927 0.01462 -3.04980 D40 1.24107 0.00004 0.00731 0.00770 0.01502 1.25609 D41 -1.06299 0.00009 0.00412 0.00879 0.01291 -1.05007 D42 -3.04068 0.00003 0.00607 0.00722 0.01331 -3.02737 D43 -0.79165 -0.00007 -0.00188 -0.00089 -0.00276 -0.79441 D44 1.36370 0.00000 -0.00262 0.00032 -0.00229 1.36141 D45 -2.90891 0.00000 -0.00297 -0.00009 -0.00305 -2.91196 D46 1.07301 0.00001 -0.00294 -0.00292 -0.00590 1.06712 D47 -0.87864 0.00009 -0.00283 -0.00290 -0.00572 -0.88436 Item Value Threshold Converged? Maximum Force 0.001676 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.029360 0.001800 NO RMS Displacement 0.006922 0.001200 NO Predicted change in Energy=-9.157721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.750739 -1.013289 -0.046059 2 6 0 1.528154 -1.412877 0.488993 3 6 0 0.448748 -0.511833 0.571144 4 6 0 0.612594 0.801796 0.100794 5 6 0 1.851032 1.194333 -0.437922 6 6 0 2.914925 0.297569 -0.509451 7 1 0 -0.778007 -0.863269 2.284567 8 1 0 3.577360 -1.719395 -0.106080 9 1 0 1.405060 -2.434050 0.845815 10 6 0 -0.822042 -0.991509 1.183239 11 6 0 -0.483642 1.833561 0.095414 12 1 0 1.980204 2.211721 -0.806522 13 1 0 3.869173 0.612976 -0.926967 14 1 0 -0.788143 2.070604 -0.947081 15 16 0 -2.284944 -0.086621 0.581245 16 8 0 -2.422897 -0.353881 -0.850678 17 8 0 -1.662315 1.469957 0.815315 18 1 0 -0.174049 2.767050 0.612089 19 1 0 -0.970559 -2.074588 1.006780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393078 0.000000 3 C 2.435479 1.408455 0.000000 4 C 2.808516 2.427700 1.404883 0.000000 5 C 2.415911 2.785852 2.428089 1.406424 0.000000 6 C 1.400014 2.417779 2.811556 2.434619 1.393259 7 H 4.231592 2.973976 2.136411 3.078162 4.307844 8 H 1.088803 2.155763 3.421264 3.897312 3.402961 9 H 2.150546 1.088699 2.164461 3.413760 3.874536 10 C 3.778414 2.486554 1.489851 2.538860 3.814629 11 C 4.311124 3.839478 2.568374 1.505424 2.478661 12 H 3.401871 3.875619 3.414831 2.163670 1.089784 13 H 2.161396 3.404320 3.899851 3.420124 2.156394 14 H 4.779741 4.422915 3.240971 2.161014 2.827072 15 S 5.158520 4.038215 2.766584 3.068526 4.448128 16 O 5.277191 4.304299 3.208251 3.384538 4.564407 17 O 5.136489 4.312344 2.905805 2.476326 3.740344 18 H 4.824781 4.514913 3.337758 2.177718 2.770724 19 H 4.010347 2.636196 2.155554 3.405990 4.553503 6 7 8 9 10 6 C 0.000000 7 H 4.774079 0.000000 8 H 2.160943 5.041564 0.000000 9 H 3.402672 3.050105 2.477039 0.000000 10 C 4.300214 1.109644 4.641864 2.674839 0.000000 11 C 3.778279 3.485962 5.399615 4.726817 3.046128 12 H 2.150798 5.159275 4.300605 4.964292 4.698129 13 H 1.088297 5.838624 2.489772 4.301043 5.388398 14 H 4.128908 4.364775 5.842003 5.321327 3.730408 15 S 5.326900 2.403196 6.124131 4.381387 1.822444 16 O 5.388244 3.576996 6.198560 4.675301 2.665731 17 O 4.907201 2.895625 6.202832 4.964976 2.626831 18 H 4.110712 4.042420 5.892116 5.440556 3.856536 19 H 4.798236 1.771189 4.695550 2.408047 1.107364 11 12 13 14 15 11 C 0.000000 12 H 2.650854 0.000000 13 H 4.634877 2.477639 0.000000 14 H 1.111623 2.775503 4.880131 0.000000 15 S 2.677279 5.039818 6.374739 3.038061 0.000000 16 O 3.072573 5.096231 6.366379 2.925721 1.463169 17 O 1.428193 4.055676 5.862364 2.056938 1.692747 18 H 1.110947 2.638494 4.832843 1.814707 3.549685 19 H 4.042438 5.510673 5.863905 4.586225 2.420888 16 17 18 19 16 O 0.000000 17 O 2.584648 0.000000 18 H 4.115485 1.984612 0.000000 19 H 2.918949 3.616488 4.922567 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.942066 -0.863055 -0.139660 2 6 0 1.705941 -1.442338 0.137991 3 6 0 0.551667 -0.646714 0.273548 4 6 0 0.654816 0.745934 0.119956 5 6 0 1.907642 1.320096 -0.160743 6 6 0 3.045015 0.525366 -0.287064 7 1 0 -0.823384 -1.441806 1.702296 8 1 0 3.827065 -1.488642 -0.244113 9 1 0 1.630967 -2.522725 0.249395 10 6 0 -0.733955 -1.323901 0.602564 11 6 0 -0.517488 1.687281 0.196581 12 1 0 1.990262 2.399777 -0.283594 13 1 0 4.009522 0.980911 -0.502923 14 1 0 -0.723443 2.132372 -0.801007 15 16 0 -2.192406 -0.394531 0.027679 16 8 0 -2.147528 -0.343764 -1.433920 17 8 0 -1.733684 1.104409 0.666541 18 1 0 -0.347310 2.498682 0.936089 19 1 0 -0.769703 -2.347251 0.180981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1242553 0.7439185 0.6221486 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 343.3732526318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000403 -0.000522 0.000186 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779759255156E-01 A.U. after 13 cycles NFock= 12 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 0.000252338 -0.000019633 -0.000088286 2 6 -0.000090995 -0.000018590 0.000170640 3 6 0.000011794 -0.000008698 0.000063856 4 6 -0.000066098 -0.000002556 -0.000097073 5 6 -0.000250283 0.000252564 0.000021622 6 6 0.000225717 -0.000095599 -0.000030921 7 1 -0.000103602 0.000109556 0.000026243 8 1 -0.000008947 -0.000026759 0.000022706 9 1 0.000025343 -0.000060129 0.000011588 10 6 -0.000004978 -0.000154033 -0.000006320 11 6 -0.000704808 -0.000239043 0.000541498 12 1 0.000047122 0.000020891 -0.000042469 13 1 -0.000012143 0.000036720 -0.000021683 14 1 0.000033896 0.000091133 -0.000143360 15 16 0.000474650 0.001850403 0.000384211 16 8 -0.000046451 -0.000244899 -0.000105651 17 8 0.000090541 -0.001628798 -0.000458059 18 1 0.000173421 0.000076293 -0.000053118 19 1 -0.000046515 0.000061177 -0.000195422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850403 RMS 0.000376412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001577152 RMS 0.000193064 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 28 29 30 31 DE= -1.27D-05 DEPred=-9.16D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 1.4520D+00 1.4982D-01 Trust test= 1.39D+00 RLast= 4.99D-02 DXMaxT set to 8.63D-01 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00498 0.01054 0.01563 0.01720 Eigenvalues --- 0.01828 0.01888 0.02019 0.02068 0.02170 Eigenvalues --- 0.02360 0.04593 0.05474 0.06049 0.07236 Eigenvalues --- 0.08074 0.08797 0.11233 0.11647 0.12176 Eigenvalues --- 0.15033 0.15964 0.16000 0.16005 0.16529 Eigenvalues --- 0.17523 0.19839 0.21888 0.22002 0.22959 Eigenvalues --- 0.24210 0.26310 0.27624 0.32438 0.34656 Eigenvalues --- 0.34835 0.34841 0.35092 0.35126 0.35832 Eigenvalues --- 0.36133 0.36312 0.36876 0.37960 0.40287 Eigenvalues --- 0.47544 0.50839 0.51672 0.57154 0.75366 Eigenvalues --- 1.06624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 RFO step: Lambda=-6.15175525D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.84703 -1.65125 -0.55574 0.35997 Iteration 1 RMS(Cart)= 0.02411510 RMS(Int)= 0.00034564 Iteration 2 RMS(Cart)= 0.00041692 RMS(Int)= 0.00009767 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 0.00029 0.00152 -0.00015 0.00140 2.63393 R2 2.64564 0.00013 -0.00161 0.00022 -0.00134 2.64431 R3 2.05754 0.00001 0.00007 -0.00009 -0.00002 2.05752 R4 2.66159 0.00014 -0.00121 0.00059 -0.00064 2.66095 R5 2.05734 0.00006 0.00005 0.00016 0.00021 2.05755 R6 2.65484 -0.00005 0.00119 -0.00010 0.00100 2.65584 R7 2.81541 0.00007 -0.00064 0.00065 0.00001 2.81542 R8 2.65776 0.00004 -0.00213 0.00123 -0.00093 2.65683 R9 2.84484 -0.00011 -0.00100 0.00072 -0.00032 2.84452 R10 2.63288 0.00027 0.00149 0.00002 0.00153 2.63441 R11 2.05939 0.00004 0.00004 0.00015 0.00019 2.05958 R12 2.05658 0.00001 -0.00007 -0.00006 -0.00012 2.05646 R13 2.09692 0.00003 -0.00065 0.00069 0.00004 2.09697 R14 3.44392 -0.00003 -0.00031 -0.00019 -0.00048 3.44344 R15 2.09262 -0.00002 0.00128 -0.00003 0.00125 2.09387 R16 2.10066 0.00014 0.00089 -0.00007 0.00082 2.10148 R17 2.69889 -0.00054 0.00026 -0.00046 -0.00020 2.69869 R18 2.09938 0.00009 -0.00118 0.00067 -0.00051 2.09888 R19 2.76499 0.00015 0.00209 0.00002 0.00211 2.76710 R20 3.19883 -0.00158 -0.00352 -0.00099 -0.00445 3.19438 A1 2.09280 -0.00003 -0.00033 0.00019 -0.00013 2.09267 A2 2.09606 -0.00002 -0.00094 -0.00010 -0.00104 2.09502 A3 2.09432 0.00005 0.00127 -0.00009 0.00117 2.09549 A4 2.10771 -0.00002 0.00094 0.00013 0.00101 2.10872 A5 2.08766 -0.00002 -0.00138 -0.00017 -0.00152 2.08614 A6 2.08782 0.00005 0.00044 0.00003 0.00050 2.08832 A7 2.08206 0.00001 -0.00103 -0.00026 -0.00124 2.08082 A8 2.06199 0.00027 -0.00225 -0.00039 -0.00238 2.05962 A9 2.13895 -0.00028 0.00329 0.00060 0.00359 2.14254 A10 2.08508 0.00011 0.00028 0.00021 0.00054 2.08562 A11 2.16171 -0.00010 -0.00048 -0.00041 -0.00123 2.16048 A12 2.03595 -0.00001 0.00019 0.00024 0.00070 2.03664 A13 2.10879 -0.00004 0.00073 -0.00030 0.00036 2.10915 A14 2.08804 0.00007 0.00051 0.00040 0.00094 2.08899 A15 2.08635 -0.00003 -0.00123 -0.00011 -0.00131 2.08504 A16 2.08991 -0.00002 -0.00059 0.00004 -0.00054 2.08937 A17 2.09575 0.00005 0.00147 -0.00007 0.00139 2.09714 A18 2.09752 -0.00003 -0.00089 0.00004 -0.00086 2.09666 A19 1.91421 0.00000 0.00066 -0.00124 -0.00050 1.91372 A20 1.97047 0.00008 0.00540 0.00329 0.00839 1.97886 A21 1.94317 0.00002 -0.00228 -0.00146 -0.00364 1.93954 A22 1.87792 -0.00018 -0.00059 -0.00136 -0.00191 1.87601 A23 1.85096 0.00011 -0.00100 0.00170 0.00065 1.85161 A24 1.90217 -0.00004 -0.00256 -0.00101 -0.00343 1.89874 A25 1.92727 0.00002 0.00258 -0.00152 0.00113 1.92840 A26 2.00940 0.00004 -0.00243 -0.00147 -0.00427 2.00513 A27 1.95120 -0.00019 0.00028 0.00066 0.00105 1.95225 A28 1.87647 -0.00002 0.00020 0.00169 0.00200 1.87847 A29 1.91061 -0.00003 -0.00064 -0.00024 -0.00091 1.90970 A30 1.78184 0.00018 -0.00022 0.00114 0.00105 1.78290 A31 1.88416 -0.00010 -0.00194 -0.00086 -0.00285 1.88131 A32 1.68671 -0.00003 0.00511 0.00086 0.00566 1.69237 A33 1.91556 0.00016 -0.00198 0.00016 -0.00174 1.91382 A34 2.05779 0.00035 -0.00155 -0.00053 -0.00235 2.05544 D1 -0.00019 0.00001 0.00009 0.00045 0.00053 0.00035 D2 3.13914 0.00001 0.00078 -0.00032 0.00047 3.13961 D3 -3.13955 0.00000 -0.00011 0.00056 0.00044 -3.13911 D4 -0.00022 0.00000 0.00058 -0.00021 0.00038 0.00016 D5 -0.00488 0.00000 0.00018 0.00073 0.00090 -0.00398 D6 3.14044 0.00000 0.00027 0.00004 0.00031 3.14075 D7 3.13449 0.00001 0.00038 0.00062 0.00100 3.13548 D8 -0.00338 0.00001 0.00047 -0.00007 0.00040 -0.00298 D9 0.00480 -0.00001 -0.00073 -0.00126 -0.00198 0.00282 D10 -3.11673 0.00003 -0.00186 0.00130 -0.00054 -3.11727 D11 -3.13454 -0.00001 -0.00143 -0.00049 -0.00191 -3.13645 D12 0.02713 0.00003 -0.00255 0.00207 -0.00047 0.02665 D13 -0.00431 0.00000 0.00111 0.00089 0.00198 -0.00234 D14 3.10386 0.00003 0.00053 0.00202 0.00251 3.10638 D15 3.11628 -0.00003 0.00220 -0.00180 0.00039 3.11668 D16 -0.05872 0.00000 0.00162 -0.00067 0.00093 -0.05780 D17 1.50160 0.00003 -0.02873 -0.01270 -0.04143 1.46017 D18 -2.68768 -0.00014 -0.02546 -0.01314 -0.03867 -2.72635 D19 -0.54150 -0.00012 -0.02654 -0.01314 -0.03974 -0.58124 D20 -1.61923 0.00006 -0.02983 -0.01004 -0.03987 -1.65910 D21 0.47468 -0.00011 -0.02655 -0.01048 -0.03711 0.43757 D22 2.62086 -0.00008 -0.02764 -0.01048 -0.03818 2.58267 D23 -0.00072 0.00001 -0.00085 0.00028 -0.00057 -0.00129 D24 3.13818 0.00000 -0.00024 -0.00020 -0.00044 3.13774 D25 -3.11127 -0.00002 -0.00030 -0.00076 -0.00103 -3.11229 D26 0.02764 -0.00003 0.00031 -0.00124 -0.00090 0.02674 D27 -1.94850 -0.00013 0.02336 0.01235 0.03577 -1.91273 D28 0.18016 -0.00011 0.02388 0.01232 0.03617 0.21633 D29 2.20297 0.00002 0.02218 0.01327 0.03541 2.23838 D30 1.16054 -0.00010 0.02280 0.01345 0.03629 1.19683 D31 -2.99398 -0.00007 0.02332 0.01342 0.03669 -2.95729 D32 -0.97118 0.00005 0.02162 0.01437 0.03593 -0.93524 D33 0.00535 -0.00001 0.00020 -0.00110 -0.00089 0.00447 D34 -3.13997 -0.00001 0.00012 -0.00041 -0.00029 -3.14026 D35 -3.13355 0.00000 -0.00042 -0.00062 -0.00102 -3.13457 D36 0.00431 0.00000 -0.00050 0.00007 -0.00042 0.00389 D37 1.11875 0.00018 0.02353 0.01015 0.03367 1.15243 D38 -0.85855 0.00005 0.02414 0.00986 0.03405 -0.82450 D39 -3.04980 0.00011 0.02737 0.00972 0.03701 -3.01279 D40 1.25609 -0.00002 0.02798 0.00943 0.03738 1.29347 D41 -1.05007 0.00013 0.02458 0.01048 0.03505 -1.01503 D42 -3.02737 -0.00001 0.02519 0.01019 0.03542 -2.99195 D43 -0.79441 -0.00014 -0.02152 -0.01163 -0.03309 -0.82749 D44 1.36141 -0.00009 -0.01968 -0.01332 -0.03302 1.32839 D45 -2.91196 -0.00005 -0.02042 -0.01242 -0.03280 -2.94475 D46 1.06712 0.00006 -0.00106 0.00075 -0.00049 1.06663 D47 -0.88436 0.00014 -0.00056 0.00128 0.00065 -0.88371 Item Value Threshold Converged? Maximum Force 0.001577 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.093048 0.001800 NO RMS Displacement 0.024108 0.001200 NO Predicted change in Energy=-1.153824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.757656 -1.009164 -0.035500 2 6 0 1.531712 -1.410296 0.492591 3 6 0 0.449172 -0.512751 0.565439 4 6 0 0.614324 0.801071 0.094509 5 6 0 1.854908 1.195212 -0.436763 6 6 0 2.921948 0.300343 -0.500538 7 1 0 -0.768979 -0.908080 2.275006 8 1 0 3.585491 -1.714443 -0.087829 9 1 0 1.410052 -2.431208 0.850976 10 6 0 -0.822801 -0.998402 1.170331 11 6 0 -0.484069 1.830237 0.082431 12 1 0 1.985373 2.212248 -0.806175 13 1 0 3.877537 0.618199 -0.912925 14 1 0 -0.809847 2.039628 -0.960015 15 16 0 -2.288517 -0.068656 0.615689 16 8 0 -2.468328 -0.328231 -0.814142 17 8 0 -1.645112 1.478887 0.836065 18 1 0 -0.168108 2.777892 0.567945 19 1 0 -0.981021 -2.074232 0.957541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393817 0.000000 3 C 2.436524 1.408114 0.000000 4 C 2.808509 2.426976 1.405411 0.000000 5 C 2.415624 2.785108 2.428506 1.405932 0.000000 6 C 1.399307 2.417715 2.812836 2.435146 1.394071 7 H 4.217323 2.953372 2.136071 3.096658 4.319990 8 H 1.088792 2.155783 3.421596 3.897293 3.403347 9 H 2.150369 1.088808 2.164555 3.413657 3.873899 10 C 3.778070 2.484496 1.489855 2.541815 3.816388 11 C 4.311020 3.838315 2.567846 1.505257 2.478635 12 H 3.401155 3.874974 3.415678 2.163892 1.089884 13 H 2.161555 3.404873 3.901063 3.420077 2.156549 14 H 4.782984 4.415307 3.229052 2.162015 2.843897 15 S 5.174211 4.050839 2.773930 3.074824 4.457913 16 O 5.327369 4.344967 3.232507 3.406423 4.599311 17 O 5.131704 4.307849 2.902738 2.472729 3.735064 18 H 4.823487 4.520617 3.348040 2.178109 2.758062 19 H 4.012256 2.640230 2.153466 3.399605 4.547069 6 7 8 9 10 6 C 0.000000 7 H 4.773560 0.000000 8 H 2.161014 5.019425 0.000000 9 H 3.402028 3.015951 2.475408 0.000000 10 C 4.301359 1.109667 4.639906 2.672182 0.000000 11 C 3.779072 3.519508 5.399544 4.726339 3.049503 12 H 2.150806 5.178472 4.300616 4.963752 4.701137 13 H 1.088231 5.838026 2.491444 4.301013 5.389484 14 H 4.142768 4.376758 5.845747 5.309992 3.710548 15 S 5.341448 2.401449 6.140645 4.395045 1.822190 16 O 5.435856 3.573072 6.252827 4.715609 2.663648 17 O 4.902398 2.921604 6.197592 4.962166 2.631518 18 H 4.102237 4.106274 5.890723 5.450268 3.879676 19 H 4.795598 1.772169 4.698434 2.419921 1.108026 11 12 13 14 15 11 C 0.000000 12 H 2.652112 0.000000 13 H 4.635017 2.476423 0.000000 14 H 1.112056 2.804768 4.898392 0.000000 15 S 2.673236 5.048798 6.389730 3.018968 0.000000 16 O 3.065961 5.127335 6.416814 2.894581 1.464284 17 O 1.428087 4.051567 5.856569 2.058641 1.690392 18 H 1.110677 2.616418 4.819180 1.814256 3.549824 19 H 4.032079 5.503099 5.861178 4.542044 2.418417 16 17 18 19 16 O 0.000000 17 O 2.581965 0.000000 18 H 4.104775 1.985155 0.000000 19 H 2.898183 3.616687 4.935151 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.951572 -0.861258 -0.134670 2 6 0 1.712809 -1.442997 0.129472 3 6 0 0.555791 -0.650442 0.255766 4 6 0 0.659535 0.743416 0.108877 5 6 0 1.913751 1.319940 -0.157971 6 6 0 3.054169 0.527015 -0.276915 7 1 0 -0.809541 -1.494882 1.664875 8 1 0 3.837607 -1.486489 -0.232115 9 1 0 1.639654 -2.523994 0.237172 10 6 0 -0.729957 -1.334500 0.569747 11 6 0 -0.514885 1.682304 0.179748 12 1 0 1.997205 2.400191 -0.276042 13 1 0 4.019390 0.985677 -0.482403 14 1 0 -0.737329 2.103953 -0.824941 15 16 0 -2.197974 -0.390291 0.046514 16 8 0 -2.191716 -0.327817 -1.416423 17 8 0 -1.719229 1.101435 0.681323 18 1 0 -0.338657 2.511458 0.897419 19 1 0 -0.769898 -2.341067 0.108281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1386159 0.7398479 0.6183207 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 343.2255258047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002233 -0.001700 0.000474 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779975964074E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 -0.000140821 -0.000313949 0.000125150 2 6 0.000321062 -0.000136387 0.000022106 3 6 0.000153585 0.000381895 -0.000060308 4 6 -0.000118867 -0.000183177 -0.000029548 5 6 0.000171679 0.000030622 -0.000075899 6 6 -0.000150398 0.000369792 -0.000056704 7 1 -0.000020459 0.000066654 0.000042021 8 1 0.000023446 0.000014251 0.000002967 9 1 -0.000021171 -0.000018356 0.000004166 10 6 -0.000158771 -0.000300070 0.000068319 11 6 -0.000722091 -0.000214000 0.000222011 12 1 -0.000033127 -0.000013802 0.000003821 13 1 0.000019430 -0.000014864 -0.000015295 14 1 0.000153288 0.000022941 -0.000016971 15 16 0.000146640 0.001052484 -0.000446753 16 8 0.000047194 -0.000094166 0.000491118 17 8 0.000248445 -0.000872366 -0.000226309 18 1 0.000104843 0.000114466 0.000049208 19 1 -0.000023905 0.000108032 -0.000103100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052484 RMS 0.000263316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000876010 RMS 0.000136022 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 28 29 30 31 32 DE= -2.17D-05 DEPred=-1.15D-05 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.4520D+00 5.0279D-01 Trust test= 1.88D+00 RLast= 1.68D-01 DXMaxT set to 8.63D-01 ITU= 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00417 0.01046 0.01565 0.01719 Eigenvalues --- 0.01826 0.01886 0.02019 0.02067 0.02170 Eigenvalues --- 0.02359 0.04534 0.05148 0.06017 0.07143 Eigenvalues --- 0.07678 0.08821 0.11264 0.11563 0.12349 Eigenvalues --- 0.14673 0.15937 0.16000 0.16008 0.16108 Eigenvalues --- 0.17531 0.19693 0.21788 0.22005 0.22984 Eigenvalues --- 0.24200 0.25574 0.27464 0.32298 0.34662 Eigenvalues --- 0.34832 0.34841 0.35065 0.35119 0.35800 Eigenvalues --- 0.36065 0.36372 0.36897 0.37603 0.40365 Eigenvalues --- 0.47056 0.50963 0.51794 0.57334 0.65319 Eigenvalues --- 1.09706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.02242482D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63863 -0.57809 -0.25362 0.14670 0.04638 Iteration 1 RMS(Cart)= 0.01192967 RMS(Int)= 0.00008364 Iteration 2 RMS(Cart)= 0.00010204 RMS(Int)= 0.00001354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63393 -0.00010 0.00086 -0.00064 0.00021 2.63414 R2 2.64431 0.00032 -0.00052 0.00052 0.00001 2.64432 R3 2.05752 0.00001 0.00000 -0.00002 -0.00002 2.05750 R4 2.66095 0.00024 -0.00024 0.00030 0.00006 2.66101 R5 2.05755 0.00002 0.00020 -0.00007 0.00013 2.05768 R6 2.65584 -0.00019 0.00037 -0.00016 0.00020 2.65604 R7 2.81542 0.00022 0.00005 0.00022 0.00025 2.81567 R8 2.65683 0.00003 -0.00036 -0.00025 -0.00061 2.65621 R9 2.84452 -0.00006 -0.00036 0.00014 -0.00020 2.84432 R10 2.63441 -0.00014 0.00091 -0.00068 0.00024 2.63465 R11 2.05958 -0.00002 0.00013 -0.00018 -0.00005 2.05953 R12 2.05646 0.00002 -0.00006 0.00000 -0.00006 2.05640 R13 2.09697 0.00005 0.00020 -0.00002 0.00018 2.09715 R14 3.44344 0.00005 0.00010 0.00100 0.00108 3.44452 R15 2.09387 -0.00008 0.00036 -0.00015 0.00021 2.09407 R16 2.10148 -0.00002 0.00064 -0.00045 0.00019 2.10167 R17 2.69869 -0.00049 -0.00069 -0.00060 -0.00127 2.69742 R18 2.09888 0.00015 -0.00011 0.00034 0.00024 2.09911 R19 2.76710 -0.00047 0.00097 -0.00047 0.00050 2.76759 R20 3.19438 -0.00088 -0.00395 -0.00083 -0.00476 3.18962 A1 2.09267 -0.00002 -0.00008 0.00003 -0.00006 2.09262 A2 2.09502 0.00003 -0.00052 0.00016 -0.00036 2.09466 A3 2.09549 -0.00001 0.00061 -0.00019 0.00042 2.09591 A4 2.10872 -0.00010 0.00055 -0.00038 0.00016 2.10888 A5 2.08614 0.00007 -0.00075 0.00037 -0.00038 2.08577 A6 2.08832 0.00003 0.00020 0.00001 0.00022 2.08854 A7 2.08082 0.00006 -0.00071 0.00027 -0.00043 2.08039 A8 2.05962 0.00014 -0.00058 -0.00059 -0.00114 2.05847 A9 2.14254 -0.00020 0.00129 0.00033 0.00159 2.14413 A10 2.08562 0.00007 0.00046 0.00000 0.00046 2.08608 A11 2.16048 -0.00001 -0.00069 0.00019 -0.00050 2.15998 A12 2.03664 -0.00006 0.00025 -0.00019 0.00007 2.03671 A13 2.10915 -0.00005 0.00009 -0.00016 -0.00008 2.10908 A14 2.08899 0.00000 0.00062 -0.00030 0.00033 2.08932 A15 2.08504 0.00006 -0.00071 0.00046 -0.00025 2.08478 A16 2.08937 0.00004 -0.00030 0.00025 -0.00005 2.08932 A17 2.09714 -0.00004 0.00075 -0.00032 0.00043 2.09757 A18 2.09666 0.00000 -0.00045 0.00007 -0.00038 2.09629 A19 1.91372 -0.00002 -0.00018 -0.00024 -0.00039 1.91332 A20 1.97886 -0.00001 0.00396 0.00023 0.00415 1.98301 A21 1.93954 0.00004 -0.00187 -0.00018 -0.00204 1.93750 A22 1.87601 -0.00005 -0.00226 0.00036 -0.00189 1.87412 A23 1.85161 0.00006 0.00149 0.00030 0.00179 1.85340 A24 1.89874 -0.00002 -0.00133 -0.00045 -0.00175 1.89699 A25 1.92840 -0.00007 0.00096 -0.00063 0.00034 1.92873 A26 2.00513 0.00006 -0.00231 0.00012 -0.00217 2.00296 A27 1.95225 -0.00011 -0.00019 0.00012 -0.00008 1.95217 A28 1.87847 0.00007 0.00116 0.00093 0.00207 1.88055 A29 1.90970 0.00001 -0.00055 0.00003 -0.00052 1.90918 A30 1.78290 0.00006 0.00096 -0.00052 0.00045 1.78334 A31 1.88131 -0.00009 -0.00159 -0.00067 -0.00228 1.87903 A32 1.69237 -0.00002 0.00192 0.00110 0.00298 1.69535 A33 1.91382 0.00014 0.00141 0.00046 0.00188 1.91569 A34 2.05544 0.00018 0.00049 0.00011 0.00059 2.05602 D1 0.00035 0.00001 0.00003 0.00002 0.00005 0.00039 D2 3.13961 0.00000 -0.00002 -0.00033 -0.00034 3.13927 D3 -3.13911 0.00000 0.00001 -0.00009 -0.00008 -3.13919 D4 0.00016 0.00000 -0.00003 -0.00044 -0.00047 -0.00031 D5 -0.00398 0.00000 0.00069 0.00021 0.00090 -0.00307 D6 3.14075 0.00000 0.00047 0.00030 0.00077 3.14152 D7 3.13548 0.00001 0.00071 0.00032 0.00103 3.13651 D8 -0.00298 0.00001 0.00049 0.00041 0.00090 -0.00208 D9 0.00282 -0.00001 -0.00111 -0.00035 -0.00146 0.00136 D10 -3.11727 0.00002 -0.00109 -0.00116 -0.00223 -3.11950 D11 -3.13645 0.00000 -0.00107 0.00000 -0.00107 -3.13752 D12 0.02665 0.00002 -0.00104 -0.00081 -0.00184 0.02481 D13 -0.00234 0.00000 0.00147 0.00045 0.00191 -0.00042 D14 3.10638 0.00002 0.00214 0.00071 0.00283 3.10921 D15 3.11668 -0.00002 0.00141 0.00129 0.00269 3.11936 D16 -0.05780 0.00000 0.00208 0.00154 0.00361 -0.05419 D17 1.46017 0.00002 -0.01704 -0.00348 -0.02052 1.43965 D18 -2.72635 -0.00007 -0.01740 -0.00303 -0.02045 -2.74680 D19 -0.58124 -0.00007 -0.01765 -0.00359 -0.02126 -0.60250 D20 -1.65910 0.00003 -0.01699 -0.00431 -0.02130 -1.68040 D21 0.43757 -0.00005 -0.01734 -0.00387 -0.02123 0.41634 D22 2.58267 -0.00005 -0.01760 -0.00443 -0.02203 2.56064 D23 -0.00129 0.00001 -0.00077 -0.00023 -0.00099 -0.00227 D24 3.13774 0.00000 -0.00061 -0.00022 -0.00083 3.13692 D25 -3.11229 -0.00001 -0.00137 -0.00047 -0.00183 -3.11413 D26 0.02674 -0.00002 -0.00122 -0.00046 -0.00167 0.02507 D27 -1.91273 -0.00014 0.01311 -0.00002 0.01307 -1.89966 D28 0.21633 -0.00006 0.01371 0.00081 0.01449 0.23083 D29 2.23838 -0.00001 0.01326 0.00031 0.01356 2.25194 D30 1.19683 -0.00011 0.01376 0.00023 0.01398 1.21080 D31 -2.95729 -0.00003 0.01436 0.00106 0.01540 -2.94189 D32 -0.93524 0.00001 0.01392 0.00056 0.01447 -0.92078 D33 0.00447 -0.00001 -0.00032 -0.00011 -0.00043 0.00403 D34 -3.14026 -0.00001 -0.00010 -0.00020 -0.00030 -3.14056 D35 -3.13457 0.00000 -0.00048 -0.00012 -0.00059 -3.13516 D36 0.00389 0.00000 -0.00026 -0.00020 -0.00046 0.00343 D37 1.15243 0.00014 0.01766 0.00404 0.02171 1.17414 D38 -0.82450 0.00002 0.01580 0.00328 0.01910 -0.80540 D39 -3.01279 0.00007 0.01841 0.00413 0.02252 -2.99027 D40 1.29347 -0.00005 0.01654 0.00338 0.01991 1.31338 D41 -1.01503 0.00010 0.01831 0.00445 0.02276 -0.99227 D42 -2.99195 -0.00001 0.01644 0.00369 0.02015 -2.97180 D43 -0.82749 -0.00009 -0.01352 -0.00064 -0.01418 -0.84167 D44 1.32839 -0.00009 -0.01296 -0.00067 -0.01365 1.31474 D45 -2.94475 -0.00003 -0.01270 -0.00051 -0.01322 -2.95798 D46 1.06663 0.00006 -0.00079 -0.00121 -0.00200 1.06463 D47 -0.88371 0.00014 -0.00023 -0.00107 -0.00131 -0.88502 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.051588 0.001800 NO RMS Displacement 0.011932 0.001200 NO Predicted change in Energy=-5.084019D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.761273 -1.006959 -0.029420 2 6 0 1.534220 -1.408844 0.495808 3 6 0 0.449875 -0.513008 0.563240 4 6 0 0.615310 0.800507 0.091241 5 6 0 1.856371 1.195364 -0.437519 6 6 0 2.924878 0.301752 -0.496953 7 1 0 -0.765924 -0.930892 2.268991 8 1 0 3.590180 -1.711280 -0.077261 9 1 0 1.413335 -2.429358 0.855798 10 6 0 -0.823423 -1.001952 1.162999 11 6 0 -0.483803 1.828717 0.076814 12 1 0 1.986694 2.211856 -0.808394 13 1 0 3.880810 0.620431 -0.907828 14 1 0 -0.817903 2.027324 -0.965214 15 16 0 -2.290117 -0.058729 0.632345 16 8 0 -2.492883 -0.318257 -0.794689 17 8 0 -1.636230 1.482772 0.844761 18 1 0 -0.164571 2.781806 0.549672 19 1 0 -0.986702 -2.072994 0.930242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393929 0.000000 3 C 2.436760 1.408146 0.000000 4 C 2.808318 2.426788 1.405515 0.000000 5 C 2.415702 2.785099 2.428638 1.405607 0.000000 6 C 1.399313 2.417777 2.813092 2.434920 1.394196 7 H 4.210654 2.943345 2.135973 3.106146 4.326961 8 H 1.088781 2.155655 3.421640 3.897091 3.403595 9 H 2.150295 1.088878 2.164774 3.413710 3.873959 10 C 3.777822 2.483785 1.489989 2.543124 3.817218 11 C 4.310785 3.837939 2.567497 1.505150 2.478324 12 H 3.401110 3.874938 3.415857 2.163780 1.089858 13 H 2.161795 3.405089 3.901287 3.419657 2.156407 14 H 4.784672 4.412971 3.224394 2.162239 2.849976 15 S 5.182048 4.057956 2.778255 3.077757 4.462143 16 O 5.354073 4.367186 3.246802 3.420141 4.618942 17 O 5.128449 4.305225 2.900728 2.470366 3.731636 18 H 4.821894 4.522205 3.351645 2.178055 2.752372 19 H 4.013066 2.642891 2.152208 3.395198 4.542686 6 7 8 9 10 6 C 0.000000 7 H 4.774084 0.000000 8 H 2.161265 5.008947 0.000000 9 H 3.402008 2.998614 2.474851 0.000000 10 C 4.301727 1.109763 4.639104 2.671133 0.000000 11 C 3.778881 3.535630 5.399320 4.726220 3.050874 12 H 2.150740 5.188841 4.300782 4.963784 4.702310 13 H 1.088200 5.838743 2.492224 4.301165 5.389829 14 H 4.147925 4.383358 5.847805 5.306272 3.702140 15 S 5.348032 2.400509 6.149176 4.402883 1.822761 16 O 5.461245 3.569853 6.281629 4.737024 2.662157 17 O 4.898848 2.934559 6.194147 4.960315 2.633587 18 H 4.097657 4.135434 5.888890 5.453415 3.889355 19 H 4.793408 1.773525 4.700398 2.427491 1.108137 11 12 13 14 15 11 C 0.000000 12 H 2.652121 0.000000 13 H 4.634579 2.475924 0.000000 14 H 1.112156 2.815033 4.905155 0.000000 15 S 2.670925 5.051970 6.396384 3.011848 0.000000 16 O 3.066825 5.144732 6.443438 2.887280 1.464546 17 O 1.427413 4.048465 5.852600 2.059662 1.687872 18 H 1.110802 2.607131 4.812583 1.814102 3.548721 19 H 4.025494 5.497625 5.858814 4.520382 2.417623 16 17 18 19 16 O 0.000000 17 O 2.581735 0.000000 18 H 4.103502 1.985031 0.000000 19 H 2.884974 3.615614 4.938605 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956287 -0.860673 -0.131496 2 6 0 1.716688 -1.443517 0.126816 3 6 0 0.558274 -0.652112 0.247759 4 6 0 0.662206 0.742073 0.103122 5 6 0 1.916679 1.319720 -0.158321 6 6 0 3.058313 0.527711 -0.273115 7 1 0 -0.803701 -1.521079 1.645006 8 1 0 3.843081 -1.485460 -0.224673 9 1 0 1.644277 -2.524715 0.233693 10 6 0 -0.728070 -1.339361 0.552838 11 6 0 -0.512932 1.680023 0.172228 12 1 0 2.000023 2.400063 -0.275371 13 1 0 4.023727 0.987596 -0.474759 14 1 0 -0.741703 2.092852 -0.834810 15 16 0 -2.200642 -0.386857 0.056126 16 8 0 -2.215772 -0.322963 -1.406947 17 8 0 -1.711254 1.100119 0.687247 18 1 0 -0.333556 2.515959 0.881396 19 1 0 -0.770328 -2.335935 0.070114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1458803 0.7377376 0.6163577 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 343.1495415504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000833 -0.000910 0.000273 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780054316057E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 -0.000200736 -0.000242761 0.000145967 2 6 0.000356748 -0.000138397 -0.000027249 3 6 0.000078985 0.000450573 -0.000139258 4 6 -0.000261652 -0.000321182 0.000069983 5 6 0.000437928 -0.000027731 -0.000129043 6 6 -0.000186616 0.000329337 -0.000050968 7 1 0.000021333 -0.000046288 -0.000017366 8 1 0.000042475 0.000039302 -0.000021634 9 1 -0.000041998 0.000019653 0.000003954 10 6 -0.000194312 -0.000117392 0.000140908 11 6 -0.000324445 -0.000027997 -0.000022048 12 1 -0.000040179 0.000009168 0.000006185 13 1 0.000045460 -0.000048398 -0.000003711 14 1 0.000115908 -0.000000911 0.000038342 15 16 -0.000075567 0.000128185 -0.000579889 16 8 0.000103647 0.000042660 0.000560785 17 8 0.000097771 -0.000208784 -0.000001632 18 1 0.000056631 0.000095052 0.000042226 19 1 -0.000031383 0.000065910 -0.000015553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579889 RMS 0.000187037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568331 RMS 0.000087698 Search for a local minimum. Step number 33 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 28 29 30 31 32 33 DE= -7.84D-06 DEPred=-5.08D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 1.4520D+00 2.5572D-01 Trust test= 1.54D+00 RLast= 8.52D-02 DXMaxT set to 8.63D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00379 0.01035 0.01560 0.01718 Eigenvalues --- 0.01820 0.01883 0.02019 0.02067 0.02169 Eigenvalues --- 0.02356 0.04348 0.04764 0.06002 0.06937 Eigenvalues --- 0.07353 0.08824 0.11184 0.11340 0.12382 Eigenvalues --- 0.14695 0.15765 0.16000 0.16006 0.16014 Eigenvalues --- 0.17505 0.19682 0.21573 0.22003 0.23048 Eigenvalues --- 0.24106 0.25246 0.27420 0.33840 0.34661 Eigenvalues --- 0.34830 0.34847 0.35031 0.35121 0.35593 Eigenvalues --- 0.36040 0.36452 0.37386 0.37801 0.40377 Eigenvalues --- 0.45442 0.51450 0.53017 0.57365 0.59191 Eigenvalues --- 1.08015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.08587897D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36319 -0.38243 -0.15902 0.19549 -0.01723 Iteration 1 RMS(Cart)= 0.00419302 RMS(Int)= 0.00001041 Iteration 2 RMS(Cart)= 0.00001245 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 2.63414 -0.00015 -0.00008 -0.00019 -0.00027 2.63387 R2 2.64432 0.00019 0.00018 0.00019 0.00037 2.64469 R3 2.05750 0.00001 -0.00002 0.00003 0.00001 2.05751 R4 2.66101 0.00022 0.00013 0.00042 0.00055 2.66156 R5 2.05768 -0.00001 0.00004 -0.00005 -0.00001 2.05767 R6 2.65604 -0.00021 -0.00009 -0.00041 -0.00049 2.65554 R7 2.81567 0.00023 0.00018 0.00028 0.00047 2.81614 R8 2.65621 0.00028 -0.00005 0.00071 0.00067 2.65688 R9 2.84432 0.00005 -0.00002 0.00014 0.00012 2.84444 R10 2.63465 -0.00019 -0.00008 -0.00024 -0.00032 2.63433 R11 2.05953 0.00000 -0.00003 0.00002 0.00000 2.05953 R12 2.05640 0.00003 -0.00002 0.00007 0.00005 2.05645 R13 2.09715 -0.00002 0.00014 -0.00015 -0.00001 2.09713 R14 3.44452 -0.00001 0.00038 -0.00025 0.00014 3.44466 R15 2.09407 -0.00006 -0.00003 -0.00005 -0.00008 2.09400 R16 2.10167 -0.00007 -0.00002 -0.00015 -0.00017 2.10150 R17 2.69742 -0.00009 -0.00053 0.00015 -0.00039 2.69703 R18 2.09911 0.00012 0.00018 0.00018 0.00036 2.09948 R19 2.76759 -0.00057 0.00000 -0.00038 -0.00037 2.76722 R20 3.18962 -0.00016 -0.00125 -0.00011 -0.00136 3.18825 A1 2.09262 0.00001 0.00001 0.00005 0.00006 2.09268 A2 2.09466 0.00006 -0.00004 0.00035 0.00031 2.09496 A3 2.09591 -0.00007 0.00003 -0.00040 -0.00037 2.09554 A4 2.10888 -0.00004 -0.00004 0.00001 -0.00003 2.10885 A5 2.08577 0.00006 0.00000 0.00027 0.00028 2.08604 A6 2.08854 -0.00003 0.00004 -0.00028 -0.00024 2.08829 A7 2.08039 0.00003 -0.00005 -0.00001 -0.00007 2.08032 A8 2.05847 -0.00001 -0.00020 -0.00037 -0.00057 2.05790 A9 2.14413 -0.00002 0.00026 0.00039 0.00064 2.14477 A10 2.08608 0.00000 0.00016 0.00000 0.00016 2.08624 A11 2.15998 0.00000 -0.00014 -0.00003 -0.00018 2.15980 A12 2.03671 -0.00001 -0.00001 0.00005 0.00004 2.03676 A13 2.10908 -0.00003 -0.00011 -0.00005 -0.00016 2.10892 A14 2.08932 -0.00003 0.00006 -0.00019 -0.00012 2.08920 A15 2.08478 0.00006 0.00004 0.00024 0.00028 2.08506 A16 2.08932 0.00002 0.00004 0.00000 0.00004 2.08936 A17 2.09757 -0.00007 0.00002 -0.00037 -0.00035 2.09722 A18 2.09629 0.00005 -0.00005 0.00037 0.00031 2.09660 A19 1.91332 -0.00001 -0.00028 0.00012 -0.00016 1.91316 A20 1.98301 -0.00003 0.00104 0.00029 0.00133 1.98434 A21 1.93750 0.00004 -0.00051 -0.00013 -0.00065 1.93685 A22 1.87412 0.00004 -0.00060 0.00035 -0.00025 1.87387 A23 1.85340 -0.00001 0.00071 -0.00012 0.00059 1.85398 A24 1.89699 -0.00003 -0.00037 -0.00051 -0.00089 1.89610 A25 1.92873 -0.00006 -0.00009 -0.00012 -0.00021 1.92852 A26 2.00296 0.00000 -0.00076 -0.00018 -0.00096 2.00201 A27 1.95217 -0.00003 0.00003 -0.00019 -0.00016 1.95201 A28 1.88055 0.00006 0.00095 0.00039 0.00134 1.88189 A29 1.90918 0.00000 -0.00009 -0.00012 -0.00022 1.90896 A30 1.78334 0.00003 0.00002 0.00027 0.00030 1.78365 A31 1.87903 -0.00005 -0.00054 -0.00040 -0.00095 1.87808 A32 1.69535 -0.00002 0.00038 0.00036 0.00075 1.69610 A33 1.91569 0.00004 0.00079 -0.00016 0.00063 1.91632 A34 2.05602 0.00005 -0.00013 0.00028 0.00014 2.05616 D1 0.00039 0.00000 -0.00002 -0.00015 -0.00016 0.00023 D2 3.13927 0.00000 -0.00019 -0.00005 -0.00023 3.13904 D3 -3.13919 0.00000 -0.00004 -0.00010 -0.00013 -3.13933 D4 -0.00031 0.00000 -0.00021 0.00001 -0.00020 -0.00052 D5 -0.00307 0.00000 0.00032 0.00030 0.00062 -0.00246 D6 3.14152 0.00000 0.00028 0.00017 0.00045 -3.14121 D7 3.13651 0.00000 0.00034 0.00025 0.00059 3.13710 D8 -0.00208 0.00000 0.00031 0.00012 0.00042 -0.00166 D9 0.00136 0.00000 -0.00044 -0.00016 -0.00060 0.00075 D10 -3.11950 0.00001 -0.00064 -0.00025 -0.00089 -3.12038 D11 -3.13752 0.00000 -0.00027 -0.00026 -0.00053 -3.13805 D12 0.02481 0.00001 -0.00046 -0.00036 -0.00082 0.02400 D13 -0.00042 0.00000 0.00060 0.00031 0.00091 0.00048 D14 3.10921 0.00001 0.00079 0.00098 0.00177 3.11098 D15 3.11936 -0.00001 0.00079 0.00040 0.00119 3.12055 D16 -0.05419 0.00000 0.00099 0.00106 0.00205 -0.05214 D17 1.43965 -0.00003 -0.00508 -0.00273 -0.00781 1.43183 D18 -2.74680 -0.00001 -0.00536 -0.00200 -0.00737 -2.75416 D19 -0.60250 -0.00004 -0.00548 -0.00257 -0.00805 -0.61055 D20 -1.68040 -0.00002 -0.00528 -0.00282 -0.00810 -1.68850 D21 0.41634 0.00000 -0.00556 -0.00209 -0.00765 0.40869 D22 2.56064 -0.00003 -0.00568 -0.00266 -0.00833 2.55231 D23 -0.00227 0.00001 -0.00030 -0.00016 -0.00046 -0.00274 D24 3.13692 0.00000 -0.00030 -0.00005 -0.00035 3.13657 D25 -3.11413 -0.00001 -0.00048 -0.00078 -0.00126 -3.11539 D26 0.02507 -0.00001 -0.00048 -0.00067 -0.00114 0.02392 D27 -1.89966 -0.00007 0.00366 -0.00010 0.00356 -1.89610 D28 0.23083 -0.00003 0.00428 0.00019 0.00446 0.23529 D29 2.25194 -0.00001 0.00382 0.00028 0.00410 2.25604 D30 1.21080 -0.00005 0.00385 0.00055 0.00440 1.21520 D31 -2.94189 -0.00001 0.00447 0.00083 0.00531 -2.93659 D32 -0.92078 0.00001 0.00401 0.00093 0.00494 -0.91584 D33 0.00403 -0.00001 -0.00016 -0.00015 -0.00031 0.00373 D34 -3.14056 0.00000 -0.00012 -0.00002 -0.00014 -3.14070 D35 -3.13516 0.00000 -0.00016 -0.00026 -0.00042 -3.13559 D36 0.00343 0.00000 -0.00013 -0.00013 -0.00026 0.00317 D37 1.17414 0.00003 0.00546 0.00170 0.00716 1.18130 D38 -0.80540 0.00001 0.00460 0.00183 0.00643 -0.79896 D39 -2.99027 0.00002 0.00535 0.00227 0.00762 -2.98265 D40 1.31338 0.00000 0.00449 0.00241 0.00690 1.32028 D41 -0.99227 0.00002 0.00568 0.00205 0.00773 -0.98453 D42 -2.97180 0.00000 0.00482 0.00219 0.00701 -2.96479 D43 -0.84167 -0.00001 -0.00480 -0.00026 -0.00506 -0.84674 D44 1.31474 -0.00004 -0.00472 -0.00025 -0.00498 1.30976 D45 -2.95798 0.00000 -0.00444 -0.00011 -0.00456 -2.96254 D46 1.06463 0.00003 0.00044 -0.00061 -0.00017 1.06446 D47 -0.88502 0.00008 0.00066 -0.00028 0.00037 -0.88465 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.018825 0.001800 NO RMS Displacement 0.004193 0.001200 NO Predicted change in Energy=-1.167954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762523 -1.006150 -0.026989 2 6 0 1.535257 -1.408275 0.497179 3 6 0 0.450012 -0.512904 0.562352 4 6 0 0.615408 0.800151 0.089841 5 6 0 1.856984 1.195356 -0.438385 6 6 0 2.925813 0.302274 -0.496025 7 1 0 -0.764992 -0.939340 2.266669 8 1 0 3.592208 -1.709676 -0.073108 9 1 0 1.414355 -2.428433 0.858150 10 6 0 -0.823886 -1.003231 1.160320 11 6 0 -0.483901 1.828239 0.075129 12 1 0 1.986920 2.211646 -0.809946 13 1 0 3.882075 0.620645 -0.906443 14 1 0 -0.820489 2.023510 -0.966632 15 16 0 -2.290766 -0.055530 0.637972 16 8 0 -2.500813 -0.314615 -0.787886 17 8 0 -1.633098 1.483867 0.848225 18 1 0 -0.163179 2.783054 0.543931 19 1 0 -0.989042 -2.072333 0.920280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393785 0.000000 3 C 2.436868 1.408437 0.000000 4 C 2.808287 2.426766 1.405253 0.000000 5 C 2.415756 2.785262 2.428827 1.405959 0.000000 6 C 1.399511 2.417866 2.813231 2.434972 1.394027 7 H 4.208169 2.939752 2.136066 3.109648 4.330012 8 H 1.088785 2.155717 3.421910 3.897066 3.403474 9 H 2.150330 1.088871 2.164880 3.413557 3.874116 10 C 3.777836 2.483823 1.490236 2.543557 3.817946 11 C 4.310854 3.837988 2.567203 1.505212 2.478705 12 H 3.401293 3.875101 3.415913 2.164019 1.089856 13 H 2.161782 3.405030 3.901455 3.419929 2.156470 14 H 4.785368 4.412418 3.222632 2.162069 2.851972 15 S 5.184745 4.060566 2.779707 3.078715 4.463977 16 O 5.362825 4.374625 3.251127 3.424024 4.625209 17 O 5.127150 4.304207 2.899683 2.469493 3.730855 18 H 4.821177 4.522623 3.352564 2.178142 2.750779 19 H 4.013515 2.644253 2.151931 3.393383 4.541324 6 7 8 9 10 6 C 0.000000 7 H 4.774528 0.000000 8 H 2.161222 5.005313 0.000000 9 H 3.402214 2.991801 2.475258 0.000000 10 C 4.302100 1.109756 4.639213 2.670624 0.000000 11 C 3.779012 3.541378 5.399396 4.726072 3.051304 12 H 2.150760 5.193004 4.300773 4.963941 4.702979 13 H 1.088228 5.839300 2.491760 4.301199 5.390228 14 H 4.149566 4.385864 5.848671 5.305106 3.699338 15 S 5.350389 2.400367 6.152334 4.405345 1.822833 16 O 5.469370 3.568426 6.291424 4.744070 2.661162 17 O 4.897636 2.938966 6.192850 4.959149 2.633986 18 H 4.096053 4.145627 5.887978 5.454076 3.892612 19 H 4.792782 1.773875 4.701722 2.430428 1.108095 11 12 13 14 15 11 C 0.000000 12 H 2.652416 0.000000 13 H 4.635030 2.476329 0.000000 14 H 1.112065 2.818065 4.907724 0.000000 15 S 2.670233 5.053232 6.398937 3.009797 0.000000 16 O 3.066684 5.149974 6.452133 2.884834 1.464348 17 O 1.427209 4.047681 5.851593 2.060402 1.687150 18 H 1.110995 2.604307 4.810787 1.814046 3.548666 19 H 4.022923 5.495681 5.858056 4.512735 2.416956 16 17 18 19 16 O 0.000000 17 O 2.581535 0.000000 18 H 4.102904 1.985232 0.000000 19 H 2.879732 3.614769 4.939481 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957832 -0.860606 -0.129989 2 6 0 1.718081 -1.443745 0.126147 3 6 0 0.558981 -0.652490 0.244878 4 6 0 0.662965 0.741498 0.100932 5 6 0 1.917942 1.319687 -0.158778 6 6 0 3.059734 0.527960 -0.271881 7 1 0 -0.801875 -1.530704 1.637570 8 1 0 3.845203 -1.484842 -0.221389 9 1 0 1.645517 -2.524923 0.233051 10 6 0 -0.727731 -1.341042 0.546658 11 6 0 -0.512402 1.679262 0.170027 12 1 0 2.000996 2.400078 -0.275585 13 1 0 4.025515 0.987689 -0.472270 14 1 0 -0.742951 2.089531 -0.837551 15 16 0 -2.201657 -0.385747 0.059139 16 8 0 -2.223522 -0.320813 -1.403605 17 8 0 -1.708453 1.099366 0.689746 18 1 0 -0.331592 2.517272 0.876680 19 1 0 -0.770914 -2.333732 0.056172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1484380 0.7370147 0.6156994 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 343.1245981388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000344 -0.000289 0.000106 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780072280712E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 -0.000203552 -0.000196580 0.000126170 2 6 0.000266104 -0.000061920 -0.000033323 3 6 0.000034244 0.000290865 -0.000096857 4 6 -0.000092197 -0.000178921 0.000021886 5 6 0.000257042 -0.000093780 -0.000050285 6 6 -0.000173935 0.000275739 -0.000035793 7 1 0.000030620 -0.000070145 -0.000032385 8 1 0.000025694 0.000023403 -0.000015709 9 1 -0.000030088 0.000020705 0.000000293 10 6 -0.000074677 -0.000038979 0.000128990 11 6 -0.000070292 0.000014941 -0.000043608 12 1 -0.000042665 -0.000004652 0.000012226 13 1 0.000025602 -0.000032742 0.000001172 14 1 0.000032425 0.000000764 0.000037832 15 16 -0.000091763 -0.000074813 -0.000387509 16 8 0.000056517 0.000048444 0.000325891 17 8 0.000056534 0.000053955 0.000013242 18 1 0.000002992 0.000019164 0.000020061 19 1 -0.000008605 0.000004550 0.000007706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387509 RMS 0.000120139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334003 RMS 0.000053679 Search for a local minimum. Step number 34 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 28 29 30 31 32 33 34 DE= -1.80D-06 DEPred=-1.17D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 1.4520D+00 9.0179D-02 Trust test= 1.54D+00 RLast= 3.01D-02 DXMaxT set to 8.63D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00323 0.00994 0.01566 0.01714 Eigenvalues --- 0.01825 0.01883 0.02021 0.02067 0.02165 Eigenvalues --- 0.02358 0.04500 0.04663 0.06021 0.06947 Eigenvalues --- 0.07303 0.08805 0.11027 0.11309 0.12232 Eigenvalues --- 0.14406 0.15314 0.16000 0.16011 0.16057 Eigenvalues --- 0.17563 0.19740 0.21675 0.22003 0.22898 Eigenvalues --- 0.24115 0.25411 0.27926 0.31255 0.34511 Eigenvalues --- 0.34835 0.34846 0.35066 0.35121 0.35846 Eigenvalues --- 0.36061 0.36240 0.37223 0.37619 0.40690 Eigenvalues --- 0.43094 0.50645 0.51667 0.57272 0.61763 Eigenvalues --- 0.98493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-5.00997089D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.84153 -0.80970 -0.25752 0.41481 -0.18911 Iteration 1 RMS(Cart)= 0.00165955 RMS(Int)= 0.00002048 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00002042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63387 -0.00019 -0.00039 -0.00025 -0.00065 2.63323 R2 2.64469 0.00014 0.00043 0.00027 0.00069 2.64538 R3 2.05751 0.00001 0.00002 0.00000 0.00002 2.05753 R4 2.66156 0.00010 0.00049 0.00011 0.00061 2.66217 R5 2.05767 -0.00002 -0.00006 -0.00001 -0.00007 2.05760 R6 2.65554 -0.00013 -0.00047 -0.00021 -0.00066 2.65489 R7 2.81614 0.00010 0.00030 0.00004 0.00034 2.81648 R8 2.65688 0.00007 0.00056 -0.00007 0.00049 2.65736 R9 2.84444 0.00002 0.00012 -0.00002 0.00010 2.84454 R10 2.63433 -0.00019 -0.00045 -0.00022 -0.00068 2.63365 R11 2.05953 -0.00001 -0.00004 -0.00002 -0.00006 2.05947 R12 2.05645 0.00001 0.00007 0.00000 0.00007 2.05652 R13 2.09713 -0.00003 -0.00011 -0.00009 -0.00019 2.09694 R14 3.44466 0.00004 0.00024 0.00017 0.00041 3.44507 R15 2.09400 0.00000 -0.00022 0.00018 -0.00004 2.09396 R16 2.10150 -0.00005 -0.00025 -0.00004 -0.00029 2.10121 R17 2.69703 -0.00003 -0.00020 -0.00009 -0.00030 2.69674 R18 2.09948 0.00003 0.00032 -0.00006 0.00026 2.09974 R19 2.76722 -0.00033 -0.00059 -0.00001 -0.00060 2.76662 R20 3.18825 0.00006 -0.00063 0.00030 -0.00034 3.18791 A1 2.09268 0.00000 0.00005 -0.00003 0.00002 2.09270 A2 2.09496 0.00004 0.00039 0.00007 0.00047 2.09543 A3 2.09554 -0.00004 -0.00044 -0.00005 -0.00049 2.09506 A4 2.10885 -0.00003 -0.00016 -0.00004 -0.00019 2.10866 A5 2.08604 0.00005 0.00042 0.00010 0.00051 2.08655 A6 2.08829 -0.00002 -0.00027 -0.00005 -0.00033 2.08797 A7 2.08032 0.00002 0.00012 0.00004 0.00015 2.08047 A8 2.05790 -0.00006 -0.00024 -0.00029 -0.00058 2.05732 A9 2.14477 0.00003 0.00014 0.00024 0.00044 2.14521 A10 2.08624 0.00000 0.00001 0.00003 0.00004 2.08627 A11 2.15980 0.00002 0.00008 0.00006 0.00021 2.16001 A12 2.03676 -0.00002 -0.00008 -0.00008 -0.00022 2.03654 A13 2.10892 -0.00001 -0.00013 -0.00001 -0.00012 2.10880 A14 2.08920 -0.00004 -0.00026 -0.00016 -0.00043 2.08876 A15 2.08506 0.00005 0.00039 0.00017 0.00055 2.08562 A16 2.08936 0.00002 0.00010 0.00000 0.00010 2.08947 A17 2.09722 -0.00005 -0.00046 -0.00008 -0.00054 2.09667 A18 2.09660 0.00003 0.00036 0.00008 0.00044 2.09704 A19 1.91316 0.00000 0.00010 0.00004 0.00012 1.91329 A20 1.98434 -0.00006 -0.00018 0.00014 0.00003 1.98437 A21 1.93685 0.00002 0.00000 -0.00028 -0.00030 1.93655 A22 1.87387 0.00006 0.00019 0.00051 0.00069 1.87456 A23 1.85398 -0.00003 0.00024 -0.00025 0.00000 1.85398 A24 1.89610 0.00001 -0.00032 -0.00017 -0.00052 1.89558 A25 1.92852 -0.00001 -0.00023 0.00024 0.00000 1.92851 A26 2.00201 0.00000 0.00009 -0.00040 -0.00024 2.00176 A27 1.95201 0.00001 -0.00038 0.00021 -0.00019 1.95181 A28 1.88189 0.00001 0.00053 0.00003 0.00054 1.88243 A29 1.90896 0.00000 -0.00008 0.00006 -0.00002 1.90894 A30 1.78365 0.00000 0.00012 -0.00015 -0.00006 1.78358 A31 1.87808 -0.00001 -0.00049 0.00007 -0.00041 1.87767 A32 1.69610 0.00001 0.00021 0.00018 0.00045 1.69655 A33 1.91632 0.00000 0.00069 -0.00030 0.00038 1.91670 A34 2.05616 -0.00002 0.00088 -0.00072 0.00023 2.05639 D1 0.00023 0.00000 -0.00021 0.00021 0.00000 0.00023 D2 3.13904 0.00000 -0.00023 -0.00012 -0.00035 3.13868 D3 -3.13933 0.00000 -0.00019 0.00025 0.00006 -3.13927 D4 -0.00052 0.00000 -0.00021 -0.00008 -0.00030 -0.00082 D5 -0.00246 0.00000 0.00033 0.00020 0.00053 -0.00192 D6 -3.14121 0.00000 0.00031 0.00008 0.00039 -3.14083 D7 3.13710 0.00000 0.00032 0.00016 0.00048 3.13758 D8 -0.00166 0.00000 0.00029 0.00004 0.00033 -0.00133 D9 0.00075 0.00000 -0.00017 -0.00057 -0.00075 0.00001 D10 -3.12038 0.00000 -0.00082 -0.00045 -0.00127 -3.12165 D11 -3.13805 0.00000 -0.00016 -0.00023 -0.00039 -3.13844 D12 0.02400 0.00000 -0.00080 -0.00011 -0.00091 0.02308 D13 0.00048 0.00000 0.00043 0.00051 0.00095 0.00143 D14 3.11098 0.00001 0.00116 0.00078 0.00195 3.11293 D15 3.12055 0.00000 0.00110 0.00038 0.00149 3.12204 D16 -0.05214 0.00001 0.00183 0.00065 0.00249 -0.04965 D17 1.43183 -0.00003 -0.00044 -0.00330 -0.00374 1.42809 D18 -2.75416 0.00001 -0.00025 -0.00252 -0.00275 -2.75691 D19 -0.61055 -0.00001 -0.00080 -0.00285 -0.00364 -0.61418 D20 -1.68850 -0.00003 -0.00111 -0.00317 -0.00428 -1.69278 D21 0.40869 0.00001 -0.00091 -0.00239 -0.00329 0.40540 D22 2.55231 -0.00001 -0.00146 -0.00272 -0.00418 2.54813 D23 -0.00274 0.00000 -0.00031 -0.00011 -0.00043 -0.00317 D24 3.13657 0.00000 -0.00019 -0.00025 -0.00044 3.13613 D25 -3.11539 0.00000 -0.00100 -0.00036 -0.00137 -3.11675 D26 0.02392 -0.00001 -0.00087 -0.00050 -0.00137 0.02255 D27 -1.89610 -0.00002 -0.00328 0.00210 -0.00118 -1.89729 D28 0.23529 -0.00001 -0.00270 0.00204 -0.00065 0.23464 D29 2.25604 -0.00001 -0.00275 0.00171 -0.00103 2.25502 D30 1.21520 -0.00001 -0.00257 0.00236 -0.00021 1.21500 D31 -2.93659 0.00000 -0.00198 0.00229 0.00033 -2.93626 D32 -0.91584 -0.00001 -0.00204 0.00197 -0.00005 -0.91589 D33 0.00373 0.00000 -0.00007 -0.00025 -0.00032 0.00341 D34 -3.14070 0.00000 -0.00005 -0.00013 -0.00018 -3.14088 D35 -3.13559 0.00000 -0.00019 -0.00011 -0.00031 -3.13589 D36 0.00317 0.00000 -0.00017 0.00001 -0.00017 0.00301 D37 1.18130 0.00000 0.00140 0.00129 0.00268 1.18398 D38 -0.79896 -0.00001 0.00069 0.00153 0.00221 -0.79676 D39 -2.98265 0.00001 0.00154 0.00179 0.00335 -2.97930 D40 1.32028 0.00000 0.00084 0.00203 0.00287 1.32315 D41 -0.98453 0.00001 0.00176 0.00168 0.00344 -0.98109 D42 -2.96479 0.00000 0.00106 0.00192 0.00297 -2.96183 D43 -0.84674 0.00001 0.00223 -0.00250 -0.00028 -0.84701 D44 1.30976 0.00000 0.00240 -0.00244 -0.00003 1.30973 D45 -2.96254 0.00000 0.00257 -0.00243 0.00013 -2.96241 D46 1.06446 0.00002 -0.00121 0.00083 -0.00034 1.06412 D47 -0.88465 0.00003 -0.00096 0.00076 -0.00019 -0.88484 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.008054 0.001800 NO RMS Displacement 0.001660 0.001200 NO Predicted change in Energy=-5.687034D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762796 -1.005880 -0.025647 2 6 0 1.535924 -1.407870 0.498635 3 6 0 0.450111 -0.512576 0.562362 4 6 0 0.615221 0.799901 0.089179 5 6 0 1.856860 1.195065 -0.439617 6 6 0 2.925592 0.302374 -0.496415 7 1 0 -0.764905 -0.943476 2.265761 8 1 0 3.593132 -1.708707 -0.070968 9 1 0 1.414835 -2.427589 0.860675 10 6 0 -0.824081 -1.003897 1.159336 11 6 0 -0.483725 1.828466 0.075104 12 1 0 1.985995 2.211111 -0.812036 13 1 0 3.881934 0.620061 -0.907270 14 1 0 -0.820451 2.024205 -0.966362 15 16 0 -2.290890 -0.054531 0.639052 16 8 0 -2.502710 -0.313643 -0.786213 17 8 0 -1.632307 1.484327 0.848931 18 1 0 -0.162221 2.783078 0.544111 19 1 0 -0.989720 -2.072162 0.916018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393443 0.000000 3 C 2.436722 1.408759 0.000000 4 C 2.808221 2.426850 1.404905 0.000000 5 C 2.415833 2.785425 2.428774 1.406217 0.000000 6 C 1.399876 2.417900 2.813034 2.434803 1.393669 7 H 4.207032 2.938062 2.136237 3.111530 4.331984 8 H 1.088797 2.155703 3.422048 3.897013 3.403298 9 H 2.150308 1.088835 2.164938 3.413397 3.874244 10 C 3.777549 2.483817 1.490416 2.543721 3.818315 11 C 4.310866 3.838259 2.567090 1.505267 2.478805 12 H 3.401596 3.875235 3.415608 2.163960 1.089826 13 H 2.161808 3.404826 3.901294 3.420039 2.156445 14 H 4.786023 4.413373 3.222822 2.162000 2.851828 15 S 5.185231 4.061495 2.780067 3.078619 4.464173 16 O 5.364998 4.377069 3.252289 3.424586 4.626249 17 O 5.126690 4.304091 2.899347 2.469220 3.730726 18 H 4.820430 4.522147 3.352106 2.178158 2.750671 19 H 4.013112 2.644687 2.151859 3.392381 4.540434 6 7 8 9 10 6 C 0.000000 7 H 4.775095 0.000000 8 H 2.161264 5.003835 0.000000 9 H 3.402467 2.987996 2.475829 0.000000 10 C 4.302082 1.109653 4.639200 2.669989 0.000000 11 C 3.778761 3.544249 5.399416 4.726061 3.051833 12 H 2.150752 5.195354 4.300818 4.964043 4.703096 13 H 1.088263 5.840025 2.491178 4.301207 5.390240 14 H 4.149505 4.388261 5.849451 5.305943 3.699731 15 S 5.350547 2.401048 6.153221 4.406009 1.823052 16 O 5.470825 3.568080 6.294209 4.746385 2.660715 17 O 4.897082 2.941772 6.192487 4.958659 2.634548 18 H 4.095262 4.149038 5.887030 5.453289 3.893295 19 H 4.791979 1.773775 4.701997 2.431311 1.108075 11 12 13 14 15 11 C 0.000000 12 H 2.651972 0.000000 13 H 4.635114 2.476911 0.000000 14 H 1.111913 2.816894 4.907905 0.000000 15 S 2.670124 5.052775 6.399214 3.010097 0.000000 16 O 3.067051 5.150100 6.453692 2.885824 1.464031 17 O 1.427053 4.047115 5.851329 2.060550 1.686970 18 H 1.111133 2.604057 4.810440 1.814025 3.548559 19 H 4.022197 5.494313 5.857086 4.511345 2.416731 16 17 18 19 16 O 0.000000 17 O 2.581472 0.000000 18 H 4.103332 1.985151 0.000000 19 H 2.877346 3.614698 4.939274 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958157 -0.860498 -0.129213 2 6 0 1.718806 -1.443756 0.126719 3 6 0 0.559236 -0.652442 0.244288 4 6 0 0.662948 0.741207 0.100261 5 6 0 1.918023 1.319742 -0.159607 6 6 0 3.059669 0.528357 -0.272149 7 1 0 -0.801163 -1.535630 1.634540 8 1 0 3.846084 -1.484074 -0.219860 9 1 0 1.645988 -2.524828 0.234160 10 6 0 -0.727526 -1.342022 0.544392 11 6 0 -0.512265 1.679165 0.170526 12 1 0 2.000314 2.400115 -0.276833 13 1 0 4.025612 0.987720 -0.472790 14 1 0 -0.742988 2.090316 -0.836485 15 16 0 -2.201814 -0.385463 0.059635 16 8 0 -2.225396 -0.320037 -1.402743 17 8 0 -1.707797 1.098983 0.690692 18 1 0 -0.330816 2.516624 0.877884 19 1 0 -0.770757 -2.332918 0.050341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488613 0.7368852 0.6155641 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 343.1198300102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000177 -0.000077 -0.000002 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081238659E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 -0.000066190 -0.000045393 0.000037277 2 6 0.000091207 -0.000007034 -0.000032647 3 6 -0.000037812 0.000086524 -0.000019300 4 6 -0.000055942 -0.000054326 0.000030991 5 6 0.000105855 -0.000045314 -0.000023666 6 6 -0.000043411 0.000073921 -0.000006273 7 1 0.000005016 -0.000038094 -0.000026456 8 1 0.000008472 0.000011513 -0.000007919 9 1 -0.000009951 0.000005387 0.000006791 10 6 -0.000017104 0.000045388 0.000039583 11 6 0.000072372 0.000032806 -0.000018026 12 1 -0.000009902 0.000005883 0.000001812 13 1 0.000004711 -0.000015208 0.000003951 14 1 -0.000018673 0.000007914 -0.000004587 15 16 -0.000029008 -0.000112725 -0.000062341 16 8 0.000012379 0.000014036 0.000043796 17 8 -0.000005264 0.000077747 0.000033394 18 1 -0.000007069 -0.000021522 -0.000008441 19 1 0.000000312 -0.000021504 0.000012059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112725 RMS 0.000041231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093782 RMS 0.000019243 Search for a local minimum. Step number 35 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 28 29 30 31 32 33 34 35 DE= -8.96D-07 DEPred=-5.69D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.29D-02 DXMaxT set to 8.63D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00332 0.00938 0.01568 0.01711 Eigenvalues --- 0.01827 0.01883 0.02024 0.02067 0.02166 Eigenvalues --- 0.02359 0.04517 0.04894 0.06032 0.07176 Eigenvalues --- 0.07411 0.08668 0.10708 0.11336 0.11810 Eigenvalues --- 0.12881 0.15431 0.16000 0.16014 0.16061 Eigenvalues --- 0.17613 0.19773 0.21855 0.22003 0.22168 Eigenvalues --- 0.24221 0.25633 0.26441 0.27955 0.34468 Eigenvalues --- 0.34834 0.34850 0.35059 0.35120 0.35813 Eigenvalues --- 0.36130 0.36695 0.37308 0.37576 0.40806 Eigenvalues --- 0.44673 0.49260 0.51596 0.57576 0.61944 Eigenvalues --- 0.97832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-7.54933862D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40346 -0.39803 -0.20191 0.26723 -0.07075 Iteration 1 RMS(Cart)= 0.00031984 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00006 -0.00021 -0.00008 -0.00029 2.63294 R2 2.64538 0.00002 0.00018 0.00004 0.00022 2.64561 R3 2.05753 0.00000 0.00001 -0.00001 0.00000 2.05753 R4 2.66217 0.00004 0.00019 0.00009 0.00028 2.66245 R5 2.05760 0.00000 -0.00004 0.00002 -0.00002 2.05758 R6 2.65489 -0.00004 -0.00024 -0.00004 -0.00028 2.65461 R7 2.81648 0.00001 0.00009 -0.00003 0.00006 2.81654 R8 2.65736 0.00005 0.00026 0.00004 0.00029 2.65766 R9 2.84454 0.00000 0.00006 -0.00007 -0.00001 2.84453 R10 2.63365 -0.00006 -0.00021 -0.00009 -0.00030 2.63335 R11 2.05947 0.00000 0.00000 0.00001 0.00001 2.05948 R12 2.05652 0.00000 0.00003 -0.00002 0.00001 2.05653 R13 2.09694 -0.00003 -0.00011 -0.00003 -0.00014 2.09680 R14 3.44507 -0.00001 -0.00008 -0.00009 -0.00016 3.44490 R15 2.09396 0.00002 0.00003 0.00005 0.00008 2.09404 R16 2.10121 0.00001 -0.00010 0.00007 -0.00002 2.10119 R17 2.69674 0.00005 0.00011 0.00005 0.00017 2.69691 R18 2.09974 -0.00002 0.00002 -0.00008 -0.00006 2.09968 R19 2.76662 -0.00005 -0.00019 0.00002 -0.00017 2.76644 R20 3.18791 0.00009 0.00048 0.00003 0.00051 3.18842 A1 2.09270 0.00001 0.00001 0.00000 0.00002 2.09271 A2 2.09543 0.00001 0.00019 0.00004 0.00023 2.09566 A3 2.09506 -0.00002 -0.00020 -0.00005 -0.00024 2.09481 A4 2.10866 0.00001 -0.00004 0.00002 -0.00002 2.10864 A5 2.08655 0.00001 0.00018 0.00002 0.00020 2.08675 A6 2.08797 -0.00002 -0.00014 -0.00004 -0.00018 2.08779 A7 2.08047 -0.00001 0.00006 -0.00005 0.00001 2.08048 A8 2.05732 -0.00003 -0.00018 -0.00001 -0.00018 2.05714 A9 2.14521 0.00004 0.00012 0.00006 0.00017 2.14538 A10 2.08627 -0.00001 -0.00004 0.00001 -0.00002 2.08625 A11 2.16001 0.00001 0.00009 -0.00001 0.00007 2.16007 A12 2.03654 0.00000 -0.00005 0.00000 -0.00004 2.03650 A13 2.10880 0.00001 -0.00001 0.00002 0.00000 2.10881 A14 2.08876 -0.00001 -0.00017 -0.00004 -0.00021 2.08855 A15 2.08562 0.00001 0.00018 0.00002 0.00021 2.08582 A16 2.08947 0.00000 0.00001 -0.00001 0.00001 2.08947 A17 2.09667 -0.00002 -0.00021 -0.00004 -0.00024 2.09643 A18 2.09704 0.00002 0.00019 0.00004 0.00024 2.09728 A19 1.91329 0.00001 0.00009 0.00005 0.00014 1.91343 A20 1.98437 -0.00002 -0.00020 0.00001 -0.00021 1.98416 A21 1.93655 0.00000 0.00002 -0.00004 -0.00001 1.93654 A22 1.87456 0.00002 0.00051 -0.00006 0.00045 1.87501 A23 1.85398 -0.00002 -0.00030 -0.00005 -0.00036 1.85362 A24 1.89558 0.00001 -0.00011 0.00009 -0.00001 1.89557 A25 1.92851 0.00002 0.00001 0.00016 0.00017 1.92868 A26 2.00176 -0.00002 0.00002 -0.00015 -0.00015 2.00161 A27 1.95181 0.00000 0.00001 0.00000 0.00002 1.95183 A28 1.88243 -0.00001 -0.00004 -0.00001 -0.00005 1.88238 A29 1.90894 0.00000 0.00003 0.00002 0.00005 1.90900 A30 1.78358 0.00000 -0.00004 -0.00003 -0.00006 1.78352 A31 1.87767 0.00000 0.00008 -0.00001 0.00007 1.87774 A32 1.69655 0.00000 0.00000 -0.00005 -0.00006 1.69649 A33 1.91670 -0.00001 -0.00034 0.00008 -0.00026 1.91644 A34 2.05639 -0.00002 -0.00019 -0.00012 -0.00033 2.05606 D1 0.00023 0.00000 0.00003 -0.00005 -0.00002 0.00021 D2 3.13868 0.00000 -0.00004 0.00014 0.00010 3.13878 D3 -3.13927 0.00000 0.00007 -0.00010 -0.00003 -3.13930 D4 -0.00082 0.00000 0.00000 0.00010 0.00009 -0.00072 D5 -0.00192 0.00000 0.00010 -0.00007 0.00004 -0.00189 D6 -3.14083 0.00000 0.00003 0.00002 0.00004 -3.14078 D7 3.13758 0.00000 0.00006 -0.00002 0.00004 3.13762 D8 -0.00133 0.00000 -0.00001 0.00006 0.00005 -0.00128 D9 0.00001 0.00000 -0.00016 0.00010 -0.00006 -0.00005 D10 -3.12165 0.00000 -0.00012 -0.00004 -0.00016 -3.12181 D11 -3.13844 0.00000 -0.00009 -0.00010 -0.00018 -3.13862 D12 0.02308 0.00000 -0.00005 -0.00023 -0.00028 0.02280 D13 0.00143 0.00000 0.00015 -0.00002 0.00013 0.00156 D14 3.11293 0.00000 0.00042 -0.00011 0.00031 3.11324 D15 3.12204 0.00000 0.00011 0.00012 0.00022 3.12227 D16 -0.04965 0.00000 0.00037 0.00004 0.00041 -0.04925 D17 1.42809 -0.00001 -0.00045 -0.00013 -0.00058 1.42752 D18 -2.75691 0.00001 0.00013 -0.00016 -0.00003 -2.75695 D19 -0.61418 0.00000 -0.00015 -0.00007 -0.00022 -0.61440 D20 -1.69278 -0.00002 -0.00041 -0.00027 -0.00067 -1.69345 D21 0.40540 0.00001 0.00018 -0.00030 -0.00013 0.40527 D22 2.54813 0.00000 -0.00010 -0.00021 -0.00032 2.54782 D23 -0.00317 0.00000 -0.00002 -0.00009 -0.00012 -0.00328 D24 3.13613 0.00000 -0.00005 0.00002 -0.00003 3.13610 D25 -3.11675 0.00000 -0.00027 -0.00002 -0.00029 -3.11704 D26 0.02255 0.00000 -0.00030 0.00009 -0.00020 0.02235 D27 -1.89729 0.00001 -0.00050 0.00043 -0.00007 -1.89735 D28 0.23464 0.00000 -0.00053 0.00042 -0.00010 0.23454 D29 2.25502 0.00000 -0.00055 0.00028 -0.00027 2.25475 D30 1.21500 0.00001 -0.00024 0.00035 0.00011 1.21511 D31 -2.93626 0.00000 -0.00027 0.00034 0.00007 -2.93619 D32 -0.91589 0.00000 -0.00029 0.00020 -0.00009 -0.91598 D33 0.00341 0.00000 -0.00011 0.00014 0.00003 0.00344 D34 -3.14088 0.00000 -0.00003 0.00006 0.00003 -3.14085 D35 -3.13589 0.00000 -0.00008 0.00003 -0.00005 -3.13595 D36 0.00301 0.00000 -0.00001 -0.00005 -0.00006 0.00295 D37 1.18398 -0.00001 -0.00076 0.00022 -0.00055 1.18343 D38 -0.79676 0.00000 -0.00042 0.00015 -0.00026 -0.79702 D39 -2.97930 0.00000 -0.00041 0.00024 -0.00018 -2.97948 D40 1.32315 0.00001 -0.00007 0.00018 0.00010 1.32325 D41 -0.98109 -0.00001 -0.00056 0.00019 -0.00037 -0.98146 D42 -2.96183 0.00000 -0.00022 0.00013 -0.00009 -2.96191 D43 -0.84701 0.00001 0.00031 -0.00058 -0.00027 -0.84728 D44 1.30973 0.00001 0.00030 -0.00048 -0.00018 1.30955 D45 -2.96241 0.00001 0.00031 -0.00047 -0.00017 -2.96257 D46 1.06412 0.00001 0.00022 0.00031 0.00052 1.06464 D47 -0.88484 0.00001 0.00023 0.00032 0.00055 -0.88429 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001321 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-8.704124D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4049 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4062 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3937 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1097 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8231 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.687 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 119.9026 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0593 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.038 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8174 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5508 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6316 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.202 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8758 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9117 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5345 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7593 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6852 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8256 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6773 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.497 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7176 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1306 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1516 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6233 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6959 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.9562 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4044 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.2252 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.6089 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.4956 -DE/DX = 0.0 ! ! A26 A(4,11,17) 114.6927 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8307 -DE/DX = 0.0 ! ! A28 A(14,11,17) 107.8551 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3744 -DE/DX = 0.0 ! ! A30 A(17,11,18) 102.1918 -DE/DX = 0.0 ! ! A31 A(10,15,16) 107.5825 -DE/DX = 0.0 ! ! A32 A(10,15,17) 97.2052 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.8189 -DE/DX = 0.0 ! ! A34 A(11,17,15) 117.8223 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0132 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8332 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8669 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0468 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1103 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.956 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7698 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.076 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0005 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8576 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8194 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.3224 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0821 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3576 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.8797 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8448 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.8236 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -157.9594 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -35.1901 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -96.989 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.2279 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 145.9972 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1814 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6872 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.5767 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2918 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.7065 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) 13.444 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.2029 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6142 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) -168.2353 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4764 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1953 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9589 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6734 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1723 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 67.8371 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -45.6508 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) -170.7013 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 75.8108 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -56.2123 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -169.7001 -DE/DX = 0.0 ! ! D43 D(4,11,17,15) -48.5302 -DE/DX = 0.0 ! ! D44 D(14,11,17,15) 75.042 -DE/DX = 0.0 ! ! D45 D(18,11,17,15) -169.7334 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) 60.9697 -DE/DX = 0.0 ! ! D47 D(16,15,17,11) -50.6976 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762796 -1.005880 -0.025647 2 6 0 1.535924 -1.407870 0.498635 3 6 0 0.450111 -0.512576 0.562362 4 6 0 0.615221 0.799901 0.089179 5 6 0 1.856860 1.195065 -0.439617 6 6 0 2.925592 0.302374 -0.496415 7 1 0 -0.764905 -0.943476 2.265761 8 1 0 3.593132 -1.708707 -0.070968 9 1 0 1.414835 -2.427589 0.860675 10 6 0 -0.824081 -1.003897 1.159336 11 6 0 -0.483725 1.828466 0.075104 12 1 0 1.985995 2.211111 -0.812036 13 1 0 3.881934 0.620061 -0.907270 14 1 0 -0.820451 2.024205 -0.966362 15 16 0 -2.290890 -0.054531 0.639052 16 8 0 -2.502710 -0.313643 -0.786213 17 8 0 -1.632307 1.484327 0.848931 18 1 0 -0.162221 2.783078 0.544111 19 1 0 -0.989720 -2.072162 0.916018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393443 0.000000 3 C 2.436722 1.408759 0.000000 4 C 2.808221 2.426850 1.404905 0.000000 5 C 2.415833 2.785425 2.428774 1.406217 0.000000 6 C 1.399876 2.417900 2.813034 2.434803 1.393669 7 H 4.207032 2.938062 2.136237 3.111530 4.331984 8 H 1.088797 2.155703 3.422048 3.897013 3.403298 9 H 2.150308 1.088835 2.164938 3.413397 3.874244 10 C 3.777549 2.483817 1.490416 2.543721 3.818315 11 C 4.310866 3.838259 2.567090 1.505267 2.478805 12 H 3.401596 3.875235 3.415608 2.163960 1.089826 13 H 2.161808 3.404826 3.901294 3.420039 2.156445 14 H 4.786023 4.413373 3.222822 2.162000 2.851828 15 S 5.185231 4.061495 2.780067 3.078619 4.464173 16 O 5.364998 4.377069 3.252289 3.424586 4.626249 17 O 5.126690 4.304091 2.899347 2.469220 3.730726 18 H 4.820430 4.522147 3.352106 2.178158 2.750671 19 H 4.013112 2.644687 2.151859 3.392381 4.540434 6 7 8 9 10 6 C 0.000000 7 H 4.775095 0.000000 8 H 2.161264 5.003835 0.000000 9 H 3.402467 2.987996 2.475829 0.000000 10 C 4.302082 1.109653 4.639200 2.669989 0.000000 11 C 3.778761 3.544249 5.399416 4.726061 3.051833 12 H 2.150752 5.195354 4.300818 4.964043 4.703096 13 H 1.088263 5.840025 2.491178 4.301207 5.390240 14 H 4.149505 4.388261 5.849451 5.305943 3.699731 15 S 5.350547 2.401048 6.153221 4.406009 1.823052 16 O 5.470825 3.568080 6.294209 4.746385 2.660715 17 O 4.897082 2.941772 6.192487 4.958659 2.634548 18 H 4.095262 4.149038 5.887030 5.453289 3.893295 19 H 4.791979 1.773775 4.701997 2.431311 1.108075 11 12 13 14 15 11 C 0.000000 12 H 2.651972 0.000000 13 H 4.635114 2.476911 0.000000 14 H 1.111913 2.816894 4.907905 0.000000 15 S 2.670124 5.052775 6.399214 3.010097 0.000000 16 O 3.067051 5.150100 6.453692 2.885824 1.464031 17 O 1.427053 4.047115 5.851329 2.060550 1.686970 18 H 1.111133 2.604057 4.810440 1.814025 3.548559 19 H 4.022197 5.494313 5.857086 4.511345 2.416731 16 17 18 19 16 O 0.000000 17 O 2.581472 0.000000 18 H 4.103332 1.985151 0.000000 19 H 2.877346 3.614698 4.939274 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958157 -0.860498 -0.129213 2 6 0 1.718806 -1.443756 0.126719 3 6 0 0.559236 -0.652442 0.244288 4 6 0 0.662948 0.741207 0.100261 5 6 0 1.918023 1.319742 -0.159607 6 6 0 3.059669 0.528357 -0.272149 7 1 0 -0.801163 -1.535630 1.634540 8 1 0 3.846084 -1.484074 -0.219860 9 1 0 1.645988 -2.524828 0.234160 10 6 0 -0.727526 -1.342022 0.544392 11 6 0 -0.512265 1.679165 0.170526 12 1 0 2.000314 2.400115 -0.276833 13 1 0 4.025612 0.987720 -0.472790 14 1 0 -0.742988 2.090316 -0.836485 15 16 0 -2.201814 -0.385463 0.059635 16 8 0 -2.225396 -0.320037 -1.402743 17 8 0 -1.707797 1.098983 0.690692 18 1 0 -0.330816 2.516624 0.877884 19 1 0 -0.770757 -2.332918 0.050341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488613 0.7368852 0.6155641 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06590 -1.00318 -0.98084 Alpha occ. eigenvalues -- -0.92042 -0.86111 -0.81018 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64946 -0.61642 -0.59021 -0.58773 -0.57240 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51514 -0.48782 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45089 -0.44568 -0.40966 Alpha occ. eigenvalues -- -0.39671 -0.35902 -0.34802 -0.32887 Alpha virt. eigenvalues -- 0.00404 0.00549 0.01028 0.02677 0.04947 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12329 0.13721 0.16164 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18010 0.18553 Alpha virt. eigenvalues -- 0.19293 0.20041 0.20221 0.20678 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21698 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22879 0.23402 0.26679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119018 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201262 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896900 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092861 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142179 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158017 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805163 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847914 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606955 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019443 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850821 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852913 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784100 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691602 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572188 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844767 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807137 Mulliken charges: 1 1 C -0.119018 2 C -0.201262 3 C 0.103100 4 C -0.092861 5 C -0.142179 6 C -0.158017 7 H 0.194837 8 H 0.145599 9 H 0.152086 10 C -0.606955 11 C -0.019443 12 H 0.147640 13 H 0.149179 14 H 0.147087 15 S 1.215900 16 O -0.691602 17 O -0.572188 18 H 0.155233 19 H 0.192863 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026581 2 C -0.049176 3 C 0.103100 4 C -0.092861 5 C 0.005461 6 C -0.008837 10 C -0.219254 11 C 0.282877 15 S 1.215900 16 O -0.691602 17 O -0.572188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4436 Y= -0.9185 Z= 2.6693 Tot= 3.1706 N-N= 3.431198300102D+02 E-N=-6.145697107103D+02 KE=-3.440791846946D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8O2S1|KK3015|20-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,2.7627956964,-1.0058796562,-0.025647102|C ,1.5359239096,-1.4078704716,0.498634995|C,0.4501112238,-0.5125759702,0 .5623621145|C,0.6152214529,0.7999006256,0.0891792464|C,1.8568595748,1. 195065092,-0.4396174297|C,2.9255922936,0.3023740949,-0.4964150007|H,-0 .7649053875,-0.9434763296,2.2657606381|H,3.5931318397,-1.7087067438,-0 .0709675755|H,1.4148349511,-2.4275888401,0.8606753386|C,-0.8240814478, -1.0038974227,1.1593355105|C,-0.4837251086,1.8284662775,0.0751044002|H ,1.9859953292,2.2111105181,-0.8120361107|H,3.8819338836,0.6200612751,- 0.9072704959|H,-0.8204510143,2.0242046489,-0.966362179|S,-2.2908895284 ,-0.0545313954,0.6390517169|O,-2.5027100901,-0.3136433501,-0.786213032 8|O,-1.6323070805,1.4843273133,0.8489310285|H,-0.1622205272,2.78307780 82,0.54411096|H,-0.9897199702,-2.0721624737,0.9160179775||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0780081|RMSD=8.860e-009|RMSF=4.123e-005|D ipole=0.6790431,-0.1671002,1.0329809|PG=C01 [X(C8H8O2S1)]||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:05:04 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7627956964,-1.0058796562,-0.025647102 C,0,1.5359239096,-1.4078704716,0.498634995 C,0,0.4501112238,-0.5125759702,0.5623621145 C,0,0.6152214529,0.7999006256,0.0891792464 C,0,1.8568595748,1.195065092,-0.4396174297 C,0,2.9255922936,0.3023740949,-0.4964150007 H,0,-0.7649053875,-0.9434763296,2.2657606381 H,0,3.5931318397,-1.7087067438,-0.0709675755 H,0,1.4148349511,-2.4275888401,0.8606753386 C,0,-0.8240814478,-1.0038974227,1.1593355105 C,0,-0.4837251086,1.8284662775,0.0751044002 H,0,1.9859953292,2.2111105181,-0.8120361107 H,0,3.8819338836,0.6200612751,-0.9072704959 H,0,-0.8204510143,2.0242046489,-0.966362179 S,0,-2.2908895284,-0.0545313954,0.6390517169 O,0,-2.5027100901,-0.3136433501,-0.7862130328 O,0,-1.6323070805,1.4843273133,0.8489310285 H,0,-0.1622205272,2.7830778082,0.54411096 H,0,-0.9897199702,-2.0721624737,0.9160179775 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4049 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4062 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3937 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1097 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8231 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1081 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.687 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9026 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0593 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.038 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8174 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5508 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6316 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.202 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8758 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9117 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5345 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7593 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6852 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8256 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6773 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.497 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7176 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1306 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1516 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6233 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6959 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 110.9562 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.4044 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.2252 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 108.6089 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.4956 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 114.6927 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.8307 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 107.8551 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3744 calculate D2E/DX2 analytically ! ! A30 A(17,11,18) 102.1918 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 107.5825 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 97.2052 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.8189 calculate D2E/DX2 analytically ! ! A34 A(11,17,15) 117.8223 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0132 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8332 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8669 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0468 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1103 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.956 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7698 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.076 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0005 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.8576 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8194 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.3224 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0821 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.3576 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.8797 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.8448 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.8236 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -157.9594 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -35.1901 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -96.989 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 23.2279 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 145.9972 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1814 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6872 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.5767 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2918 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.7065 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) 13.444 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 129.2029 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6142 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) -168.2353 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -52.4764 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1953 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9589 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6734 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1723 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 67.8371 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -45.6508 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) -170.7013 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) 75.8108 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -56.2123 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) -169.7001 calculate D2E/DX2 analytically ! ! D43 D(4,11,17,15) -48.5302 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,15) 75.042 calculate D2E/DX2 analytically ! ! D45 D(18,11,17,15) -169.7334 calculate D2E/DX2 analytically ! ! D46 D(10,15,17,11) 60.9697 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,11) -50.6976 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 2.762796 -1.005880 -0.025647 2 6 0 1.535924 -1.407870 0.498635 3 6 0 0.450111 -0.512576 0.562362 4 6 0 0.615221 0.799901 0.089179 5 6 0 1.856860 1.195065 -0.439617 6 6 0 2.925592 0.302374 -0.496415 7 1 0 -0.764905 -0.943476 2.265761 8 1 0 3.593132 -1.708707 -0.070968 9 1 0 1.414835 -2.427589 0.860675 10 6 0 -0.824081 -1.003897 1.159336 11 6 0 -0.483725 1.828466 0.075104 12 1 0 1.985995 2.211111 -0.812036 13 1 0 3.881934 0.620061 -0.907270 14 1 0 -0.820451 2.024205 -0.966362 15 16 0 -2.290890 -0.054531 0.639052 16 8 0 -2.502710 -0.313643 -0.786213 17 8 0 -1.632307 1.484327 0.848931 18 1 0 -0.162221 2.783078 0.544111 19 1 0 -0.989720 -2.072162 0.916018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393443 0.000000 3 C 2.436722 1.408759 0.000000 4 C 2.808221 2.426850 1.404905 0.000000 5 C 2.415833 2.785425 2.428774 1.406217 0.000000 6 C 1.399876 2.417900 2.813034 2.434803 1.393669 7 H 4.207032 2.938062 2.136237 3.111530 4.331984 8 H 1.088797 2.155703 3.422048 3.897013 3.403298 9 H 2.150308 1.088835 2.164938 3.413397 3.874244 10 C 3.777549 2.483817 1.490416 2.543721 3.818315 11 C 4.310866 3.838259 2.567090 1.505267 2.478805 12 H 3.401596 3.875235 3.415608 2.163960 1.089826 13 H 2.161808 3.404826 3.901294 3.420039 2.156445 14 H 4.786023 4.413373 3.222822 2.162000 2.851828 15 S 5.185231 4.061495 2.780067 3.078619 4.464173 16 O 5.364998 4.377069 3.252289 3.424586 4.626249 17 O 5.126690 4.304091 2.899347 2.469220 3.730726 18 H 4.820430 4.522147 3.352106 2.178158 2.750671 19 H 4.013112 2.644687 2.151859 3.392381 4.540434 6 7 8 9 10 6 C 0.000000 7 H 4.775095 0.000000 8 H 2.161264 5.003835 0.000000 9 H 3.402467 2.987996 2.475829 0.000000 10 C 4.302082 1.109653 4.639200 2.669989 0.000000 11 C 3.778761 3.544249 5.399416 4.726061 3.051833 12 H 2.150752 5.195354 4.300818 4.964043 4.703096 13 H 1.088263 5.840025 2.491178 4.301207 5.390240 14 H 4.149505 4.388261 5.849451 5.305943 3.699731 15 S 5.350547 2.401048 6.153221 4.406009 1.823052 16 O 5.470825 3.568080 6.294209 4.746385 2.660715 17 O 4.897082 2.941772 6.192487 4.958659 2.634548 18 H 4.095262 4.149038 5.887030 5.453289 3.893295 19 H 4.791979 1.773775 4.701997 2.431311 1.108075 11 12 13 14 15 11 C 0.000000 12 H 2.651972 0.000000 13 H 4.635114 2.476911 0.000000 14 H 1.111913 2.816894 4.907905 0.000000 15 S 2.670124 5.052775 6.399214 3.010097 0.000000 16 O 3.067051 5.150100 6.453692 2.885824 1.464031 17 O 1.427053 4.047115 5.851329 2.060550 1.686970 18 H 1.111133 2.604057 4.810440 1.814025 3.548559 19 H 4.022197 5.494313 5.857086 4.511345 2.416731 16 17 18 19 16 O 0.000000 17 O 2.581472 0.000000 18 H 4.103332 1.985151 0.000000 19 H 2.877346 3.614698 4.939274 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958157 -0.860498 -0.129213 2 6 0 1.718806 -1.443756 0.126719 3 6 0 0.559236 -0.652442 0.244288 4 6 0 0.662948 0.741207 0.100261 5 6 0 1.918023 1.319742 -0.159607 6 6 0 3.059669 0.528357 -0.272149 7 1 0 -0.801163 -1.535630 1.634540 8 1 0 3.846084 -1.484074 -0.219860 9 1 0 1.645988 -2.524828 0.234160 10 6 0 -0.727526 -1.342022 0.544392 11 6 0 -0.512265 1.679165 0.170526 12 1 0 2.000314 2.400115 -0.276833 13 1 0 4.025612 0.987720 -0.472790 14 1 0 -0.742988 2.090316 -0.836485 15 16 0 -2.201814 -0.385463 0.059635 16 8 0 -2.225396 -0.320037 -1.402743 17 8 0 -1.707797 1.098983 0.690692 18 1 0 -0.330816 2.516624 0.877884 19 1 0 -0.770757 -2.332918 0.050341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488613 0.7368852 0.6155641 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 343.1198300102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder\Endo\Xylylene-SO2_Opt_Freq_Minimise_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081238667E-01 A.U. after 2 cycles NFock= 1 Conv=0.19D-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=8.51D-05 Max=7.69D-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=3.56D-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 90.83 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 -- -1.16459 -1.10358 -1.06590 -1.00318 -0.98084 Alpha occ. eigenvalues -- -0.92042 -0.86111 -0.81018 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64946 -0.61642 -0.59021 -0.58773 -0.57240 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51514 -0.48782 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45089 -0.44568 -0.40966 Alpha occ. eigenvalues -- -0.39671 -0.35902 -0.34802 -0.32887 Alpha virt. eigenvalues -- 0.00404 0.00549 0.01028 0.02677 0.04947 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12329 0.13721 0.16164 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18010 0.18553 Alpha virt. eigenvalues -- 0.19293 0.20041 0.20221 0.20678 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21698 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22879 0.23402 0.26679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119018 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201262 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896900 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092861 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142179 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158017 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805163 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847914 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606955 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019443 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850821 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852913 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784100 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691602 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572188 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844767 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807137 Mulliken charges: 1 1 C -0.119018 2 C -0.201262 3 C 0.103100 4 C -0.092861 5 C -0.142179 6 C -0.158017 7 H 0.194837 8 H 0.145599 9 H 0.152086 10 C -0.606955 11 C -0.019443 12 H 0.147640 13 H 0.149179 14 H 0.147087 15 S 1.215900 16 O -0.691602 17 O -0.572188 18 H 0.155233 19 H 0.192863 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026581 2 C -0.049176 3 C 0.103100 4 C -0.092861 5 C 0.005461 6 C -0.008837 10 C -0.219254 11 C 0.282877 15 S 1.215900 16 O -0.691602 17 O -0.572188 APT charges: 1 1 C -0.133390 2 C -0.242812 3 C 0.192452 4 C -0.109784 5 C -0.124466 6 C -0.241874 7 H 0.200724 8 H 0.180706 9 H 0.178532 10 C -0.813714 11 C 0.083916 12 H 0.170485 13 H 0.188374 14 H 0.113337 15 S 1.564473 16 O -0.775303 17 O -0.781167 18 H 0.131697 19 H 0.217823 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047317 2 C -0.064280 3 C 0.192452 4 C -0.109784 5 C 0.046019 6 C -0.053499 10 C -0.395168 11 C 0.328951 15 S 1.564473 16 O -0.775303 17 O -0.781167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4436 Y= -0.9185 Z= 2.6693 Tot= 3.1706 N-N= 3.431198300102D+02 E-N=-6.145697107302D+02 KE=-3.440791846783D+01 Exact polarizability: 119.864 -0.596 102.530 -1.171 -0.666 50.092 Approx polarizability: 87.936 0.842 93.856 -2.991 -0.594 44.292 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 --- -2.1164 -0.6522 -0.2363 0.1203 0.2575 1.7996 Low frequencies --- 27.9352 97.1954 141.2671 Diagonal vibrational polarizability: 183.8688784 48.9407767 59.0260900 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 -- 27.9348 97.1954 141.2671 Red. masses -- 4.1142 5.3667 2.9708 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.6905 9.0824 11.3905 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.13 0.01 0.02 0.14 0.04 0.00 0.07 2 6 0.05 0.01 0.02 0.04 0.01 0.22 0.04 0.02 0.12 3 6 0.03 -0.01 -0.09 -0.01 -0.03 0.05 0.03 0.01 0.03 4 6 0.02 -0.01 -0.09 -0.05 -0.04 -0.08 0.03 0.01 0.02 5 6 0.04 0.01 0.03 -0.09 -0.03 -0.24 0.02 -0.01 -0.09 6 6 0.06 0.03 0.14 -0.06 0.00 -0.14 0.02 -0.01 -0.09 7 1 0.07 -0.31 -0.25 -0.07 -0.17 -0.08 -0.04 -0.16 -0.14 8 1 0.09 0.04 0.22 0.05 0.05 0.28 0.05 0.01 0.15 9 1 0.06 0.01 0.02 0.09 0.02 0.41 0.05 0.03 0.21 10 6 0.02 -0.06 -0.21 -0.01 -0.07 -0.06 0.01 -0.01 -0.11 11 6 0.00 -0.04 -0.19 -0.06 -0.05 0.01 0.08 0.05 0.22 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 -0.24 -0.26 -0.20 -0.10 0.02 0.17 0.39 0.34 15 16 -0.03 0.00 0.08 0.01 -0.02 -0.03 -0.01 0.02 -0.03 16 8 -0.25 0.06 0.08 0.14 0.29 -0.03 -0.18 -0.11 -0.03 17 8 0.08 -0.01 0.02 0.03 -0.10 0.19 -0.02 0.01 -0.06 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 -- 225.5914 254.8948 294.3306 Red. masses -- 3.1033 3.3808 7.3383 Frc consts -- 0.0931 0.1294 0.3746 IR Inten -- 5.3579 3.3048 19.6395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.16 0.04 0.00 0.00 -0.11 -0.06 0.00 2 6 0.04 0.02 0.16 0.03 0.01 0.00 -0.16 0.08 0.05 3 6 0.03 0.01 0.18 0.05 0.02 0.02 -0.08 0.19 -0.01 4 6 0.04 0.01 0.18 0.06 0.02 0.00 0.06 0.19 -0.02 5 6 0.03 0.01 0.16 0.06 0.01 -0.01 0.12 0.07 0.01 6 6 -0.02 -0.01 -0.16 0.06 -0.01 0.01 0.02 -0.07 -0.02 7 1 -0.11 -0.22 -0.09 -0.03 0.61 0.26 -0.05 -0.01 -0.10 8 1 -0.05 -0.03 -0.38 0.04 -0.02 0.00 -0.19 -0.16 -0.01 9 1 0.07 0.03 0.28 0.02 0.01 0.00 -0.27 0.09 0.12 10 6 0.00 -0.03 -0.04 0.02 0.13 0.16 -0.04 0.08 -0.09 11 6 -0.01 -0.03 -0.08 0.00 -0.06 0.01 -0.03 0.07 -0.02 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 -0.27 -0.20 -0.03 -0.06 0.02 -0.29 -0.16 -0.05 15 16 0.00 -0.01 -0.02 -0.04 -0.07 -0.08 -0.03 0.03 -0.07 16 8 -0.06 0.05 -0.02 -0.22 0.13 -0.06 0.03 -0.28 -0.09 17 8 -0.01 0.01 -0.05 0.03 -0.11 0.03 0.23 -0.18 0.32 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 -- 338.9581 393.0231 410.0460 Red. masses -- 5.8818 8.9999 2.4860 Frc consts -- 0.3982 0.8191 0.2463 IR Inten -- 20.3442 26.2902 12.0780 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 -0.19 0.04 -0.02 0.02 0.00 0.06 2 6 0.15 -0.05 -0.01 -0.13 -0.05 0.00 -0.02 0.00 -0.16 3 6 0.03 -0.22 0.02 -0.09 -0.05 0.13 0.03 0.03 0.18 4 6 -0.01 -0.21 0.03 -0.12 -0.04 0.00 0.05 0.03 0.20 5 6 -0.11 -0.02 0.02 -0.20 0.03 -0.02 0.00 -0.01 -0.15 6 6 -0.02 0.14 -0.01 -0.20 0.05 0.11 0.03 0.00 0.03 7 1 -0.18 0.19 0.08 -0.12 -0.14 0.10 -0.11 -0.19 -0.05 8 1 0.16 0.24 -0.04 -0.17 0.08 -0.13 0.02 0.00 0.12 9 1 0.32 -0.06 -0.03 -0.10 -0.06 -0.09 -0.09 -0.04 -0.55 10 6 -0.10 0.00 0.05 0.02 -0.20 0.10 0.00 0.00 0.00 11 6 0.07 -0.13 -0.01 0.09 0.17 -0.05 -0.01 -0.03 0.00 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 0.04 -0.01 0.05 14 1 0.04 -0.26 -0.07 0.09 0.24 -0.01 0.05 -0.26 -0.12 15 16 -0.07 0.19 -0.06 0.31 -0.01 -0.07 -0.01 0.00 -0.01 16 8 -0.02 -0.16 -0.08 -0.22 0.02 -0.04 -0.01 0.00 -0.01 17 8 0.09 0.02 0.16 0.25 0.01 -0.01 -0.02 0.00 0.00 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 -- 437.0331 454.8691 568.7168 Red. masses -- 6.2687 2.6976 6.2519 Frc consts -- 0.7054 0.3288 1.1914 IR Inten -- 21.7894 1.4198 1.5721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 -0.08 -0.02 0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 0.03 -0.06 -0.01 -0.08 0.03 0.31 -0.07 3 6 -0.14 -0.02 0.12 -0.06 -0.02 -0.13 -0.18 0.00 0.05 4 6 0.11 -0.05 -0.06 0.04 0.00 0.12 -0.14 0.01 -0.03 5 6 0.07 0.07 -0.06 0.01 0.04 0.09 0.04 -0.29 0.06 6 6 0.10 0.14 0.07 -0.05 0.02 -0.19 0.25 -0.03 -0.08 7 1 -0.19 -0.27 0.01 0.06 0.13 0.04 -0.16 -0.22 0.09 8 1 -0.17 0.06 -0.25 0.04 0.08 0.57 0.09 -0.17 0.13 9 1 0.02 0.09 0.02 -0.04 -0.02 -0.19 0.05 0.28 -0.11 10 6 -0.16 -0.11 0.05 -0.03 -0.03 0.00 -0.10 -0.21 0.10 11 6 0.21 -0.03 -0.02 0.06 0.01 0.00 -0.08 0.16 -0.02 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 0.23 -0.10 -0.04 -0.56 0.14 0.14 -0.14 14 1 0.28 0.24 0.09 0.14 -0.09 -0.07 -0.14 0.18 0.01 15 16 -0.16 -0.06 0.04 0.00 -0.02 0.01 0.01 -0.01 -0.03 16 8 0.09 0.07 0.04 0.01 0.01 0.02 -0.03 0.00 -0.03 17 8 0.22 -0.13 -0.17 0.07 -0.01 -0.05 -0.01 0.06 0.06 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 -- 613.9129 639.2780 663.3351 Red. masses -- 6.2184 3.4102 5.8517 Frc consts -- 1.3808 0.8211 1.5171 IR Inten -- 36.0833 25.9210 68.4460 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 0.01 -0.02 0.01 0.08 0.02 0.00 -0.06 2 6 0.15 -0.04 -0.05 -0.03 -0.01 -0.08 -0.02 0.10 0.06 3 6 0.14 0.03 0.09 0.03 0.03 0.19 -0.08 0.00 -0.19 4 6 -0.17 0.06 0.02 0.00 -0.02 -0.22 -0.01 0.04 0.19 5 6 -0.18 -0.07 0.07 0.05 0.05 0.07 -0.02 -0.07 -0.05 6 6 -0.19 -0.10 0.02 0.01 0.00 -0.08 0.05 -0.02 0.05 7 1 0.05 0.07 -0.02 -0.11 -0.34 0.00 0.12 0.21 0.04 8 1 0.28 0.02 -0.01 0.00 0.01 0.22 -0.05 -0.09 -0.12 9 1 0.02 -0.05 -0.24 -0.09 -0.04 -0.36 0.01 0.12 0.34 10 6 0.08 0.08 -0.01 0.03 0.00 0.10 -0.01 -0.03 -0.02 11 6 -0.03 0.24 -0.07 -0.06 -0.12 -0.04 -0.09 -0.08 0.03 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 0.01 -0.06 -0.20 0.04 0.04 0.13 14 1 -0.03 0.48 0.05 -0.19 0.14 0.10 -0.03 -0.23 -0.05 15 16 -0.13 0.02 0.02 0.05 0.10 0.01 0.09 0.18 0.05 16 8 0.05 0.02 0.02 -0.02 0.01 0.00 0.00 0.01 0.05 17 8 0.21 -0.17 -0.10 -0.07 -0.14 -0.04 -0.03 -0.32 -0.17 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 0.19 16 17 18 A A A Frequencies -- 746.8613 792.7701 828.0646 Red. masses -- 4.9290 1.2672 4.5992 Frc consts -- 1.6199 0.4692 1.8581 IR Inten -- 22.7324 47.8917 13.0838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.02 -0.01 0.02 0.06 0.19 -0.15 0.01 2 6 -0.03 0.05 0.01 0.00 -0.02 0.05 0.02 0.28 -0.01 3 6 -0.03 -0.01 0.08 0.01 -0.01 -0.01 -0.10 0.10 -0.04 4 6 -0.06 -0.08 -0.02 0.00 0.01 -0.02 0.03 -0.02 -0.03 5 6 -0.06 -0.16 0.05 0.03 0.02 0.04 -0.06 0.11 0.02 6 6 0.06 0.03 -0.01 0.03 0.01 0.05 -0.23 -0.10 0.08 7 1 -0.31 0.39 -0.14 0.04 0.16 0.01 0.03 -0.14 0.02 8 1 -0.07 -0.02 -0.15 -0.11 -0.04 -0.52 0.11 -0.16 -0.28 9 1 -0.03 0.03 -0.27 -0.05 -0.06 -0.39 -0.22 0.27 -0.09 10 6 -0.21 0.38 -0.19 0.02 -0.06 -0.04 -0.03 0.00 0.05 11 6 0.01 -0.06 -0.02 -0.02 0.02 -0.03 0.12 -0.24 0.03 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 0.02 0.06 0.03 -0.07 0.13 0.04 0.18 -0.24 -0.01 15 16 0.12 -0.08 0.04 -0.01 0.01 0.00 0.02 -0.01 -0.01 16 8 0.02 -0.01 0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 17 8 0.03 -0.03 -0.02 -0.01 0.00 0.01 0.02 0.06 0.00 18 1 0.11 -0.15 0.08 0.03 -0.06 0.06 0.26 -0.22 -0.01 19 1 -0.22 0.32 -0.16 0.01 -0.15 0.17 0.02 0.04 -0.07 19 20 21 A A A Frequencies -- 854.8693 873.4551 897.5058 Red. masses -- 1.9710 2.7123 1.4065 Frc consts -- 0.8487 1.2192 0.6675 IR Inten -- 41.1527 16.6475 10.1604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.02 -0.10 0.03 0.01 -0.02 -0.01 -0.06 2 6 -0.03 -0.01 -0.02 -0.06 0.09 0.04 -0.02 0.01 -0.09 3 6 0.00 0.02 -0.09 0.02 0.09 0.05 0.01 0.01 0.05 4 6 -0.04 -0.03 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 5 6 -0.02 -0.10 0.05 -0.06 -0.15 -0.02 0.02 0.01 0.09 6 6 0.05 0.04 0.04 0.01 0.02 -0.04 0.00 0.00 0.03 7 1 0.38 -0.47 0.03 0.22 0.38 -0.02 -0.12 0.18 -0.02 8 1 -0.10 -0.01 -0.11 -0.16 -0.07 0.06 0.05 0.02 0.43 9 1 0.00 0.02 0.20 -0.19 0.07 -0.25 0.06 0.06 0.51 10 6 0.10 0.10 0.15 0.22 -0.03 -0.11 0.02 -0.02 -0.05 11 6 0.02 -0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 -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 0.04 0.00 0.00 0.12 -0.08 -0.01 -0.04 0.19 0.05 15 16 -0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 16 8 -0.02 0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 17 8 0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 0.02 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 -- 943.8491 971.1570 984.4248 Red. masses -- 1.6091 1.7348 1.7162 Frc consts -- 0.8446 0.9640 0.9799 IR Inten -- 2.2895 8.7420 0.4705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 -0.02 0.00 -0.10 -0.02 -0.01 -0.13 2 6 -0.02 -0.01 -0.10 0.01 0.01 0.09 0.01 0.01 0.07 3 6 0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 -0.08 -0.02 -0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 -0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 0.01 0.09 0.00 0.00 0.00 0.02 0.01 0.15 7 1 -0.17 0.10 -0.02 0.04 -0.01 0.00 0.06 -0.02 0.01 8 1 -0.04 -0.01 -0.19 0.08 0.05 0.47 0.09 0.04 0.52 9 1 0.08 0.04 0.47 -0.06 -0.04 -0.41 -0.04 -0.02 -0.25 10 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 0.03 0.11 0.05 0.04 0.13 -0.02 -0.01 -0.05 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 0.05 -0.35 -0.08 0.01 -0.38 -0.08 0.01 0.14 0.03 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 -0.01 -0.03 -0.01 -0.02 -0.03 0.00 0.01 0.01 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 -- 1057.9904 1070.2307 1092.9330 Red. masses -- 2.3500 5.3194 1.7008 Frc consts -- 1.5498 3.5898 1.1970 IR Inten -- 95.5289 124.8431 39.4721 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 -0.05 -0.18 0.02 -0.01 -0.05 0.01 2 6 -0.08 0.04 -0.02 0.17 -0.05 -0.03 0.04 0.00 -0.03 3 6 0.06 -0.07 0.09 -0.11 0.17 0.03 -0.02 0.04 0.07 4 6 0.05 0.05 -0.03 -0.12 -0.16 0.02 -0.03 -0.05 0.00 5 6 -0.07 0.01 0.01 0.17 0.00 -0.03 0.05 0.02 -0.01 6 6 0.01 -0.08 0.01 -0.04 0.19 -0.01 0.00 0.05 0.00 7 1 0.66 0.13 0.05 0.14 0.10 0.02 0.71 0.06 0.04 8 1 -0.12 -0.14 0.03 0.27 0.29 -0.07 0.05 0.03 0.00 9 1 0.13 0.04 0.10 -0.38 0.00 0.10 -0.16 0.03 0.10 10 6 0.00 -0.01 -0.06 -0.06 0.00 -0.03 -0.01 -0.01 -0.03 11 6 0.02 0.00 0.00 0.06 0.08 -0.02 -0.01 0.01 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 -0.03 -0.01 0.01 0.06 -0.06 -0.06 -0.02 -0.01 0.00 15 16 0.00 -0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 16 8 -0.01 0.01 -0.19 -0.01 0.01 -0.27 0.00 0.00 0.13 17 8 -0.01 0.00 0.00 -0.06 -0.05 0.02 0.00 -0.01 0.00 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 0.17 -0.09 0.13 -0.59 0.01 0.02 28 29 30 A A A Frequencies -- 1114.7211 1151.5364 1155.3315 Red. masses -- 5.7630 1.2217 1.3544 Frc consts -- 4.2192 0.9545 1.0651 IR Inten -- 37.0926 4.8706 4.0168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 -0.03 0.00 -0.07 0.06 0.01 2 6 -0.02 0.11 -0.01 0.00 0.04 0.00 0.05 0.06 -0.01 3 6 -0.05 -0.09 0.00 -0.01 -0.04 0.01 -0.02 0.00 0.01 4 6 0.10 -0.10 0.04 0.01 -0.06 -0.03 -0.03 0.00 -0.01 5 6 -0.01 0.00 -0.01 -0.01 0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.06 0.02 0.01 0.00 0.00 -0.08 -0.05 0.02 7 1 -0.05 0.05 -0.01 -0.04 0.06 0.00 0.09 0.00 0.00 8 1 -0.08 -0.05 0.02 -0.18 -0.30 0.06 0.17 0.40 -0.06 9 1 0.24 0.07 -0.05 0.03 0.03 -0.02 0.48 0.02 -0.08 10 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 0.01 -0.01 11 6 0.33 0.26 -0.15 0.00 0.04 -0.03 -0.02 -0.02 0.00 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 -0.26 0.10 0.00 0.59 0.07 -0.14 0.19 0.01 -0.04 15 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 8 -0.28 -0.18 0.09 -0.01 0.00 0.05 0.01 0.01 0.01 18 1 0.61 0.10 -0.18 -0.58 0.00 0.17 -0.16 -0.01 0.04 19 1 0.04 0.10 -0.12 -0.01 0.05 -0.07 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.5347 1204.4582 1235.0654 Red. masses -- 1.3666 1.1582 1.1523 Frc consts -- 1.0882 0.9899 1.0356 IR Inten -- 22.2855 39.3688 43.7551 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 -0.02 -0.06 0.01 0.01 4 6 0.02 0.05 -0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.05 0.01 -0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 0.02 -0.05 0.00 -0.40 0.48 0.08 0.24 0.42 0.12 8 1 0.26 0.38 -0.08 0.06 0.12 -0.02 -0.14 -0.21 0.04 9 1 -0.27 -0.03 0.05 -0.27 0.04 0.02 0.35 -0.05 -0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 0.04 -0.04 -0.04 0.02 11 6 0.07 -0.01 -0.04 0.01 -0.01 0.00 -0.02 -0.01 0.01 12 1 0.26 -0.09 -0.05 0.05 -0.01 -0.01 0.28 -0.01 -0.04 13 1 -0.24 0.47 -0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 0.42 0.00 -0.11 -0.02 0.01 0.01 0.04 0.08 0.03 15 16 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 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 8 -0.04 -0.01 0.04 0.01 0.00 0.00 0.00 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 -- 1242.6866 1245.3114 1275.7643 Red. masses -- 1.1662 1.2190 1.4349 Frc consts -- 1.0611 1.1138 1.3760 IR Inten -- 19.2580 4.1634 45.6247 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.03 -0.01 0.01 -0.05 -0.04 0.01 2 6 -0.05 0.01 0.01 0.05 0.00 -0.01 0.01 0.03 0.00 3 6 -0.03 -0.04 0.01 0.03 0.03 -0.01 -0.05 0.01 0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 0.01 0.07 -0.04 0.00 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.03 -0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 0.01 7 1 0.17 0.11 0.03 -0.20 -0.21 -0.06 -0.24 -0.11 -0.05 8 1 0.24 0.32 -0.07 -0.21 -0.28 0.06 0.02 0.06 -0.01 9 1 -0.14 0.01 0.02 0.02 0.00 0.00 0.32 0.00 -0.05 10 6 -0.01 0.00 0.00 0.02 0.01 -0.01 0.10 0.02 -0.02 11 6 0.01 -0.05 0.00 0.03 -0.07 0.01 0.00 0.01 0.00 12 1 -0.27 0.02 0.04 0.28 -0.03 -0.05 -0.21 -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 -0.14 0.48 0.25 0.18 0.47 0.18 -0.48 -0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 -0.02 0.01 0.03 0.04 -0.01 18 1 -0.27 0.31 -0.33 0.00 0.30 -0.42 -0.41 -0.01 0.14 19 1 0.26 0.04 -0.11 -0.27 -0.08 0.21 -0.35 -0.03 0.12 37 38 39 A A A Frequencies -- 1282.1386 1304.3282 1347.7084 Red. masses -- 2.0776 1.3130 4.2086 Frc consts -- 2.0123 1.3161 4.5038 IR Inten -- 33.0801 16.5460 1.8443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 0.01 0.14 0.11 -0.03 3 6 0.06 0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 -0.05 4 6 -0.05 0.16 -0.01 0.04 0.01 -0.01 0.21 -0.05 -0.03 5 6 -0.03 -0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 0.03 7 1 0.01 0.10 0.04 -0.12 -0.02 -0.02 0.07 0.00 0.04 8 1 -0.06 -0.10 0.02 0.17 0.21 -0.05 -0.32 -0.16 0.07 9 1 0.60 -0.10 -0.09 0.34 -0.03 -0.05 -0.42 0.15 0.05 10 6 -0.09 -0.07 0.02 0.06 0.01 -0.01 -0.17 -0.07 0.03 11 6 0.14 -0.07 -0.03 -0.11 0.02 0.03 -0.13 0.06 0.02 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 -0.05 0.01 0.03 0.50 0.07 -0.09 0.14 0.09 -0.01 15 16 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 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 -- 1477.9303 1535.4785 1644.9109 Red. masses -- 4.6870 4.9085 10.4034 Frc consts -- 6.0318 6.8185 16.5847 IR Inten -- 18.4142 35.6435 0.9606 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 -0.04 0.00 0.23 -0.02 -0.07 0.20 -0.01 2 6 0.00 -0.18 0.02 0.20 -0.08 -0.03 0.26 -0.13 -0.03 3 6 -0.24 0.11 0.03 -0.23 -0.16 0.05 -0.17 0.44 -0.01 4 6 0.26 0.05 -0.05 -0.17 0.19 0.01 0.11 -0.32 0.01 5 6 -0.06 -0.18 0.03 0.20 0.04 -0.04 -0.34 0.19 0.04 6 6 -0.17 0.17 0.01 -0.04 -0.22 0.03 0.26 -0.41 -0.01 7 1 -0.03 0.04 0.00 0.07 0.03 0.01 -0.07 0.01 0.00 8 1 -0.22 -0.47 0.08 -0.21 -0.14 0.05 -0.07 0.06 0.01 9 1 -0.05 -0.14 0.02 -0.49 -0.01 0.08 -0.02 -0.04 0.01 10 6 0.08 0.00 -0.01 0.07 0.05 -0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 0.07 0.17 0.07 -0.03 13 1 0.17 -0.52 0.02 -0.18 0.15 0.02 -0.03 0.14 -0.01 14 1 0.06 0.04 0.01 0.08 -0.06 -0.04 -0.08 0.05 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 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 -- 1647.5015 2647.9621 2663.5719 Red. masses -- 10.6834 1.0840 1.0861 Frc consts -- 17.0849 4.4783 4.5399 IR Inten -- 16.6815 51.2556 102.3403 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.35 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.36 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.16 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.02 -0.03 0.00 0.00 -0.01 -0.06 -0.16 0.71 8 1 -0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 12 1 -0.06 0.03 0.01 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 -0.10 0.01 0.02 0.16 -0.34 0.73 0.00 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 0.02 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 -- 2711.5291 2732.0314 2747.7668 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5284 4.6091 4.7578 IR Inten -- 65.5876 102.7448 25.8959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 7 1 0.00 0.00 0.03 -0.05 -0.11 0.66 0.00 0.00 -0.03 8 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.38 -0.27 -0.04 9 1 0.00 0.00 0.00 0.01 0.11 -0.01 0.02 0.36 -0.04 10 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.00 0.00 11 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 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 0.12 -0.20 0.52 -0.01 0.01 -0.02 0.00 0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.01 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 -- 2752.4979 2757.7606 2767.2903 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7762 4.8018 4.8692 IR Inten -- 46.2326 206.2928 130.5462 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 7 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 8 1 -0.50 0.36 0.05 -0.23 0.16 0.02 0.45 -0.32 -0.05 9 1 -0.03 -0.44 0.04 0.05 0.68 -0.07 -0.03 -0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.63 -0.07 0.02 0.30 -0.03 0.03 0.34 -0.04 13 1 -0.10 -0.05 0.02 0.53 0.25 -0.11 0.54 0.26 -0.11 14 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.859332449.148492931.84940 X 0.99998 -0.00115 -0.00655 Y 0.00098 0.99966 -0.02610 Z 0.00657 0.02609 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 0.03536 0.02954 Rotational constants (GHZ): 2.14886 0.73689 0.61556 Zero-point vibrational energy 355783.2 (Joules/Mol) 85.03424 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.19 139.84 203.25 324.58 366.74 (Kelvin) 423.48 487.68 565.47 589.96 628.79 654.45 818.26 883.28 919.78 954.39 1074.57 1140.62 1191.40 1229.96 1256.71 1291.31 1357.99 1397.28 1416.37 1522.21 1539.82 1572.48 1603.83 1656.80 1662.26 1672.63 1732.94 1776.98 1787.95 1791.72 1835.54 1844.71 1876.64 1939.05 2126.41 2209.21 2366.66 2370.38 3809.82 3832.28 3901.28 3930.78 3953.42 3960.23 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= 0.099707 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021699 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.337 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 25.893 Vibration 1 0.593 1.984 5.971 Vibration 2 0.603 1.951 3.510 Vibration 3 0.615 1.912 2.787 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.696 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 0.137412D-45 -45.861974 -105.601099 Total V=0 0.294089D+17 16.468479 37.920074 Vib (Bot) 0.182593D-59 -59.738517 -137.553018 Vib (Bot) 1 0.741254D+01 0.869967 2.003172 Vib (Bot) 2 0.211263D+01 0.324823 0.747932 Vib (Bot) 3 0.143888D+01 0.158024 0.363863 Vib (Bot) 4 0.874746D+00 -0.058118 -0.133822 Vib (Bot) 5 0.763905D+00 -0.116961 -0.269312 Vib (Bot) 6 0.648180D+00 -0.188304 -0.433587 Vib (Bot) 7 0.548172D+00 -0.261083 -0.601167 Vib (Bot) 8 0.455805D+00 -0.341221 -0.785691 Vib (Bot) 9 0.431454D+00 -0.365065 -0.840593 Vib (Bot) 10 0.396489D+00 -0.401769 -0.925108 Vib (Bot) 11 0.375510D+00 -0.425379 -0.979470 Vib (Bot) 12 0.270962D+00 -0.567092 -1.305778 Vib (Bot) 13 0.239740D+00 -0.620260 -1.428201 Vib (V=0) 0.390784D+03 2.591937 5.968154 Vib (V=0) 1 0.792938D+01 0.899239 2.070575 Vib (V=0) 2 0.267099D+01 0.426672 0.982448 Vib (V=0) 3 0.202328D+01 0.306055 0.704718 Vib (V=0) 4 0.150756D+01 0.178275 0.410493 Vib (V=0) 5 0.141299D+01 0.150139 0.345708 Vib (V=0) 6 0.131862D+01 0.120119 0.276585 Vib (V=0) 7 0.124195D+01 0.094105 0.216684 Vib (V=0) 8 0.117658D+01 0.070621 0.162610 Vib (V=0) 9 0.116042D+01 0.064615 0.148781 Vib (V=0) 10 0.113812D+01 0.056190 0.129382 Vib (V=0) 11 0.112531D+01 0.051271 0.118055 Vib (V=0) 12 0.106870D+01 0.028856 0.066443 Vib (V=0) 13 0.105450D+01 0.023048 0.053071 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879079D+06 5.944028 13.686630 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066190 -0.000045392 0.000037277 2 6 0.000091207 -0.000007034 -0.000032645 3 6 -0.000037811 0.000086523 -0.000019301 4 6 -0.000055943 -0.000054326 0.000030991 5 6 0.000105854 -0.000045315 -0.000023666 6 6 -0.000043410 0.000073921 -0.000006274 7 1 0.000005017 -0.000038093 -0.000026456 8 1 0.000008472 0.000011513 -0.000007918 9 1 -0.000009950 0.000005388 0.000006792 10 6 -0.000017105 0.000045389 0.000039584 11 6 0.000072373 0.000032806 -0.000018027 12 1 -0.000009902 0.000005883 0.000001812 13 1 0.000004711 -0.000015208 0.000003951 14 1 -0.000018673 0.000007914 -0.000004586 15 16 -0.000029008 -0.000112728 -0.000062344 16 8 0.000012379 0.000014037 0.000043798 17 8 -0.000005263 0.000077748 0.000033394 18 1 -0.000007068 -0.000021522 -0.000008441 19 1 0.000000312 -0.000021504 0.000012060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112728 RMS 0.000041231 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093783 RMS 0.000019243 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 --- 0.01763 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03739 0.04383 0.04578 Eigenvalues --- 0.05347 0.07472 0.08149 0.08911 0.09104 Eigenvalues --- 0.09386 0.10662 0.10920 0.11173 0.11241 Eigenvalues --- 0.14502 0.15119 0.15695 0.15869 0.16010 Eigenvalues --- 0.16693 0.19261 0.20709 0.24243 0.24999 Eigenvalues --- 0.25242 0.25457 0.26354 0.26495 0.27451 Eigenvalues --- 0.28063 0.28148 0.35818 0.37870 0.40883 Eigenvalues --- 0.48192 0.49682 0.52495 0.53154 0.53963 Eigenvalues --- 0.68851 Angle between quadratic step and forces= 65.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051717 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00006 0.00000 -0.00033 -0.00033 2.63290 R2 2.64538 0.00002 0.00000 0.00027 0.00027 2.64565 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66217 0.00004 0.00000 0.00031 0.00031 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65489 -0.00004 0.00000 -0.00030 -0.00030 2.65458 R7 2.81648 0.00001 0.00000 0.00004 0.00004 2.81652 R8 2.65736 0.00005 0.00000 0.00032 0.00032 2.65769 R9 2.84454 0.00000 0.00000 -0.00004 -0.00004 2.84451 R10 2.63365 -0.00006 0.00000 -0.00033 -0.00033 2.63332 R11 2.05947 0.00000 0.00000 0.00002 0.00002 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09694 -0.00003 0.00000 -0.00015 -0.00015 2.09679 R14 3.44507 -0.00001 0.00000 -0.00017 -0.00017 3.44490 R15 2.09396 0.00002 0.00000 0.00014 0.00014 2.09409 R16 2.10121 0.00001 0.00000 0.00002 0.00002 2.10124 R17 2.69674 0.00005 0.00000 0.00016 0.00016 2.69690 R18 2.09974 -0.00002 0.00000 -0.00011 -0.00011 2.09963 R19 2.76662 -0.00005 0.00000 -0.00008 -0.00008 2.76654 R20 3.18791 0.00009 0.00000 0.00057 0.00057 3.18848 A1 2.09270 0.00001 0.00000 0.00001 0.00001 2.09271 A2 2.09543 0.00001 0.00000 0.00026 0.00026 2.09569 A3 2.09506 -0.00002 0.00000 -0.00027 -0.00027 2.09479 A4 2.10866 0.00001 0.00000 0.00002 0.00002 2.10868 A5 2.08655 0.00001 0.00000 0.00021 0.00021 2.08676 A6 2.08797 -0.00002 0.00000 -0.00022 -0.00022 2.08774 A7 2.08047 -0.00001 0.00000 -0.00002 -0.00002 2.08045 A8 2.05732 -0.00003 0.00000 -0.00025 -0.00025 2.05707 A9 2.14521 0.00004 0.00000 0.00027 0.00027 2.14548 A10 2.08627 -0.00001 0.00000 -0.00001 -0.00001 2.08626 A11 2.16001 0.00001 0.00000 0.00006 0.00006 2.16006 A12 2.03654 0.00000 0.00000 -0.00003 -0.00003 2.03651 A13 2.10880 0.00001 0.00000 0.00002 0.00002 2.10883 A14 2.08876 -0.00001 0.00000 -0.00024 -0.00024 2.08852 A15 2.08562 0.00001 0.00000 0.00022 0.00022 2.08584 A16 2.08947 0.00000 0.00000 -0.00002 -0.00002 2.08945 A17 2.09667 -0.00002 0.00000 -0.00026 -0.00026 2.09642 A18 2.09704 0.00002 0.00000 0.00027 0.00027 2.09731 A19 1.91329 0.00001 0.00000 0.00020 0.00020 1.91348 A20 1.98437 -0.00002 0.00000 -0.00012 -0.00012 1.98425 A21 1.93655 0.00000 0.00000 -0.00010 -0.00010 1.93645 A22 1.87456 0.00002 0.00000 0.00047 0.00047 1.87503 A23 1.85398 -0.00002 0.00000 -0.00046 -0.00046 1.85352 A24 1.89558 0.00001 0.00000 0.00001 0.00001 1.89559 A25 1.92851 0.00002 0.00000 0.00024 0.00024 1.92875 A26 2.00176 -0.00002 0.00000 -0.00019 -0.00019 2.00157 A27 1.95181 0.00000 0.00000 0.00002 0.00002 1.95183 A28 1.88243 -0.00001 0.00000 -0.00009 -0.00009 1.88234 A29 1.90894 0.00000 0.00000 0.00002 0.00002 1.90897 A30 1.78358 0.00000 0.00000 -0.00002 -0.00002 1.78357 A31 1.87767 0.00000 0.00000 0.00000 0.00000 1.87767 A32 1.69655 0.00000 0.00000 0.00004 0.00004 1.69659 A33 1.91670 -0.00001 0.00000 -0.00031 -0.00031 1.91639 A34 2.05639 -0.00002 0.00000 -0.00036 -0.00036 2.05603 D1 0.00023 0.00000 0.00000 0.00001 0.00001 0.00024 D2 3.13868 0.00000 0.00000 0.00009 0.00009 3.13877 D3 -3.13927 0.00000 0.00000 0.00003 0.00003 -3.13924 D4 -0.00082 0.00000 0.00000 0.00012 0.00012 -0.00070 D5 -0.00192 0.00000 0.00000 0.00007 0.00007 -0.00185 D6 -3.14083 0.00000 0.00000 0.00004 0.00004 -3.14078 D7 3.13758 0.00000 0.00000 0.00004 0.00004 3.13762 D8 -0.00133 0.00000 0.00000 0.00002 0.00002 -0.00131 D9 0.00001 0.00000 0.00000 -0.00015 -0.00015 -0.00014 D10 -3.12165 0.00000 0.00000 -0.00030 -0.00030 -3.12195 D11 -3.13844 0.00000 0.00000 -0.00023 -0.00023 -3.13867 D12 0.02308 0.00000 0.00000 -0.00038 -0.00038 0.02270 D13 0.00143 0.00000 0.00000 0.00021 0.00021 0.00164 D14 3.11293 0.00000 0.00000 0.00048 0.00048 3.11340 D15 3.12204 0.00000 0.00000 0.00036 0.00036 3.12240 D16 -0.04965 0.00000 0.00000 0.00063 0.00063 -0.04902 D17 1.42809 -0.00001 0.00000 -0.00129 -0.00129 1.42680 D18 -2.75691 0.00001 0.00000 -0.00063 -0.00063 -2.75754 D19 -0.61418 0.00000 0.00000 -0.00079 -0.00079 -0.61497 D20 -1.69278 -0.00002 0.00000 -0.00145 -0.00145 -1.69423 D21 0.40540 0.00001 0.00000 -0.00078 -0.00078 0.40462 D22 2.54813 0.00000 0.00000 -0.00094 -0.00094 2.54719 D23 -0.00317 0.00000 0.00000 -0.00013 -0.00013 -0.00330 D24 3.13613 0.00000 0.00000 -0.00007 -0.00007 3.13606 D25 -3.11675 0.00000 0.00000 -0.00039 -0.00039 -3.11714 D26 0.02255 0.00000 0.00000 -0.00033 -0.00033 0.02222 D27 -1.89729 0.00001 0.00000 0.00027 0.00027 -1.89702 D28 0.23464 0.00000 0.00000 0.00019 0.00019 0.23484 D29 2.25502 0.00000 0.00000 0.00006 0.00006 2.25507 D30 1.21500 0.00001 0.00000 0.00053 0.00053 1.21553 D31 -2.93626 0.00000 0.00000 0.00046 0.00046 -2.93580 D32 -0.91589 0.00000 0.00000 0.00032 0.00032 -0.91557 D33 0.00341 0.00000 0.00000 -0.00001 -0.00001 0.00340 D34 -3.14088 0.00000 0.00000 0.00002 0.00002 -3.14086 D35 -3.13589 0.00000 0.00000 -0.00007 -0.00007 -3.13596 D36 0.00301 0.00000 0.00000 -0.00004 -0.00004 0.00297 D37 1.18398 -0.00001 0.00000 -0.00003 -0.00003 1.18395 D38 -0.79676 0.00000 0.00000 0.00029 0.00029 -0.79646 D39 -2.97930 0.00000 0.00000 0.00047 0.00047 -2.97883 D40 1.32315 0.00001 0.00000 0.00080 0.00080 1.32395 D41 -0.98109 -0.00001 0.00000 0.00018 0.00018 -0.98091 D42 -2.96183 0.00000 0.00000 0.00050 0.00050 -2.96132 D43 -0.84701 0.00001 0.00000 -0.00056 -0.00056 -0.84757 D44 1.30973 0.00001 0.00000 -0.00045 -0.00045 1.30928 D45 -2.96241 0.00001 0.00000 -0.00047 -0.00047 -2.96287 D46 1.06412 0.00001 0.00000 0.00042 0.00042 1.06454 D47 -0.88484 0.00001 0.00000 0.00048 0.00048 -0.88435 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002856 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-1.470502D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|KK3015|20-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.7627956964,-1.0058796562,-0.025647102|C,1. 5359239096,-1.4078704716,0.498634995|C,0.4501112238,-0.5125759702,0.56 23621145|C,0.6152214529,0.7999006256,0.0891792464|C,1.8568595748,1.195 065092,-0.4396174297|C,2.9255922936,0.3023740949,-0.4964150007|H,-0.76 49053875,-0.9434763296,2.2657606381|H,3.5931318397,-1.7087067438,-0.07 09675755|H,1.4148349511,-2.4275888401,0.8606753386|C,-0.8240814478,-1. 0038974227,1.1593355105|C,-0.4837251086,1.8284662775,0.0751044002|H,1. 9859953292,2.2111105181,-0.8120361107|H,3.8819338836,0.6200612751,-0.9 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BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:05:08 2018.