Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16204. 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 15-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_opt min_xyleneSO2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.79222 -0.92908 -0.16514 C 1.57773 -1.42187 0.31547 C 0.49274 -0.55228 0.50511 C 0.63086 0.81712 0.20468 C 1.8506 1.29832 -0.29075 C 2.92919 0.43004 -0.46956 H 3.63338 -1.60552 -0.31028 H 1.47185 -2.4819 0.53725 H 1.9585 2.35314 -0.54061 H 3.87468 0.80877 -0.8535 S -1.7881 0.42281 0.04636 O -2.25305 -0.86877 0.55258 O -2.31949 0.64541 -1.53599 C -0.50991 1.76433 0.43005 H -0.57106 2.06023 1.49887 H -0.43815 2.67622 -0.1981 C -0.7606 -1.06331 0.99942 H -0.96083 -0.73116 2.03833 H -0.80805 -2.16775 1.01889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,7) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4033 estimate D2E/DX2 ! ! R5 R(2,8) 1.0881 estimate D2E/DX2 ! ! R6 R(3,4) 1.4088 estimate D2E/DX2 ! ! R7 R(3,17) 1.441 estimate D2E/DX2 ! ! R8 R(4,5) 1.4017 estimate D2E/DX2 ! ! R9 R(4,14) 1.4998 estimate D2E/DX2 ! ! R10 R(5,6) 1.3962 estimate D2E/DX2 ! ! R11 R(5,9) 1.0894 estimate D2E/DX2 ! ! R12 R(6,10) 1.0885 estimate D2E/DX2 ! ! R13 R(11,12) 1.4631 estimate D2E/DX2 ! ! R14 R(11,13) 1.684 estimate D2E/DX2 ! ! R15 R(11,14) 1.8923 estimate D2E/DX2 ! ! R16 R(12,17) 1.57 estimate D2E/DX2 ! ! R17 R(14,15) 1.1107 estimate D2E/DX2 ! ! R18 R(14,16) 1.1096 estimate D2E/DX2 ! ! R19 R(17,18) 1.1089 estimate D2E/DX2 ! ! R20 R(17,19) 1.1056 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1884 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9033 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9069 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0269 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9146 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0575 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8497 estimate D2E/DX2 ! ! A8 A(2,3,17) 119.9395 estimate D2E/DX2 ! ! A9 A(4,3,17) 120.21 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.6302 estimate D2E/DX2 ! ! A11 A(3,4,14) 120.4843 estimate D2E/DX2 ! ! A12 A(5,4,14) 119.8794 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2664 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9783 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.7551 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0327 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.9758 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.9897 estimate D2E/DX2 ! ! A19 A(12,11,13) 109.97 estimate D2E/DX2 ! ! A20 A(12,11,14) 140.3853 estimate D2E/DX2 ! ! A21 A(13,11,14) 108.0574 estimate D2E/DX2 ! ! A22 A(11,12,17) 84.5929 estimate D2E/DX2 ! ! A23 A(4,14,11) 92.0382 estimate D2E/DX2 ! ! A24 A(4,14,15) 110.7765 estimate D2E/DX2 ! ! A25 A(4,14,16) 112.6288 estimate D2E/DX2 ! ! A26 A(11,14,15) 110.2916 estimate D2E/DX2 ! ! A27 A(11,14,16) 120.7651 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.2311 estimate D2E/DX2 ! ! A29 A(3,17,12) 133.256 estimate D2E/DX2 ! ! A30 A(3,17,18) 111.8512 estimate D2E/DX2 ! ! A31 A(3,17,19) 113.4301 estimate D2E/DX2 ! ! A32 A(12,17,18) 93.3187 estimate D2E/DX2 ! ! A33 A(12,17,19) 95.0483 estimate D2E/DX2 ! ! A34 A(18,17,19) 105.9587 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.5169 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.1258 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9166 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.4407 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1175 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.389 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.684 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.1775 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.2377 estimate D2E/DX2 ! ! D10 D(1,2,3,17) 179.9078 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.4045 estimate D2E/DX2 ! ! D12 D(8,2,3,17) 0.2656 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.4368 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -178.6663 estimate D2E/DX2 ! ! D15 D(17,3,4,5) -179.2324 estimate D2E/DX2 ! ! D16 D(17,3,4,14) 1.6645 estimate D2E/DX2 ! ! D17 D(2,3,17,12) -133.1066 estimate D2E/DX2 ! ! D18 D(2,3,17,18) 109.3157 estimate D2E/DX2 ! ! D19 D(2,3,17,19) -10.4616 estimate D2E/DX2 ! ! D20 D(4,3,17,12) 46.5623 estimate D2E/DX2 ! ! D21 D(4,3,17,18) -71.0154 estimate D2E/DX2 ! ! D22 D(4,3,17,19) 169.2073 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.838 estimate D2E/DX2 ! ! D24 D(3,4,5,9) 178.9822 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 178.2706 estimate D2E/DX2 ! ! D26 D(14,4,5,9) -1.9092 estimate D2E/DX2 ! ! D27 D(3,4,14,11) -32.0235 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 80.5989 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -156.7296 estimate D2E/DX2 ! ! D30 D(5,4,14,11) 148.8757 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -98.502 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 24.1695 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.5636 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.93 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.257 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.2494 estimate D2E/DX2 ! ! D37 D(13,11,12,17) 131.1705 estimate D2E/DX2 ! ! D38 D(14,11,12,17) -31.8193 estimate D2E/DX2 ! ! D39 D(12,11,14,4) 62.8048 estimate D2E/DX2 ! ! D40 D(12,11,14,15) -50.2488 estimate D2E/DX2 ! ! D41 D(12,11,14,16) -179.21 estimate D2E/DX2 ! ! D42 D(13,11,14,4) -100.3854 estimate D2E/DX2 ! ! D43 D(13,11,14,15) 146.561 estimate D2E/DX2 ! ! D44 D(13,11,14,16) 17.5997 estimate D2E/DX2 ! ! D45 D(11,12,17,3) -27.4205 estimate D2E/DX2 ! ! D46 D(11,12,17,18) 97.0839 estimate D2E/DX2 ! ! D47 D(11,12,17,19) -156.5602 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 2.792220 -0.929078 -0.165143 2 6 0 1.577734 -1.421869 0.315472 3 6 0 0.492744 -0.552280 0.505114 4 6 0 0.630861 0.817117 0.204681 5 6 0 1.850602 1.298322 -0.290747 6 6 0 2.929190 0.430042 -0.469558 7 1 0 3.633379 -1.605525 -0.310284 8 1 0 1.471846 -2.481897 0.537248 9 1 0 1.958502 2.353136 -0.540605 10 1 0 3.874675 0.808766 -0.853502 11 16 0 -1.788101 0.422806 0.046359 12 8 0 -2.253048 -0.868774 0.552578 13 8 0 -2.319490 0.645406 -1.535995 14 6 0 -0.509915 1.764333 0.430050 15 1 0 -0.571064 2.060225 1.498873 16 1 0 -0.438147 2.676219 -0.198099 17 6 0 -0.760603 -1.063308 0.999416 18 1 0 -0.960828 -0.731157 2.038334 19 1 0 -0.808048 -2.167754 1.018893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395998 0.000000 3 C 2.424626 1.403336 0.000000 4 C 2.803112 2.433496 1.408753 0.000000 5 C 2.421514 2.800250 2.429383 1.401704 0.000000 6 C 1.399513 2.423279 2.802001 2.426261 1.396150 7 H 1.089126 2.156612 3.411420 3.892236 3.407492 8 H 2.155919 1.088143 2.164046 3.420724 3.888327 9 H 3.407196 3.889539 3.418101 2.162738 1.089359 10 H 2.160011 3.408544 3.890468 3.412060 2.157135 11 S 4.780341 3.847609 2.522598 2.455998 3.757703 12 O 5.096420 3.877761 2.764380 3.358600 4.716721 13 O 5.521577 4.784340 3.675491 3.429870 4.400751 14 C 4.302652 3.810943 2.525402 1.499793 2.511724 15 H 4.797558 4.259431 2.990723 2.159832 3.106075 16 H 4.840922 4.595852 3.432823 2.182033 2.673117 17 C 3.741226 2.462554 1.440960 2.470582 3.749695 18 H 4.356588 3.144780 2.120292 2.879742 4.177026 19 H 3.987254 2.596749 2.136770 3.412163 4.560402 6 7 8 9 10 6 C 0.000000 7 H 2.159811 0.000000 8 H 3.408357 2.481645 0.000000 9 H 2.155359 4.304562 4.977564 0.000000 10 H 1.088479 2.486385 4.305373 2.480867 0.000000 11 S 4.745425 5.799462 4.393805 4.255318 5.746803 12 O 5.439419 5.994778 4.059217 5.414140 6.506935 13 O 5.360253 6.481181 5.334097 4.712575 6.233792 14 C 3.796982 5.391746 4.687146 2.716973 4.667466 15 H 4.334051 5.864138 5.072384 3.262510 5.183089 16 H 4.056841 5.909589 5.549322 2.442462 4.745247 17 C 4.242942 4.616969 2.685112 4.630042 5.331396 18 H 4.771808 5.233285 3.352053 4.968530 5.840906 19 H 4.788631 4.670021 2.351295 5.524879 5.856060 11 12 13 14 15 11 S 0.000000 12 O 1.463083 0.000000 13 O 1.683974 2.580560 0.000000 14 C 1.892267 3.160187 2.896876 0.000000 15 H 2.504420 3.507646 3.777450 1.110709 0.000000 16 H 2.638182 4.052698 3.074674 1.109621 1.810202 17 C 2.042695 1.570000 3.431929 2.895268 3.168886 18 H 2.446217 1.973891 4.064076 3.002894 2.869625 19 H 2.935528 1.998205 4.089716 3.987095 4.261731 16 17 18 19 16 H 0.000000 17 C 3.939808 0.000000 18 H 4.109141 1.108948 0.000000 19 H 5.008191 1.105636 1.768166 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 2.896509 0.704345 0.438947 2 6 0 1.714516 1.405024 0.192471 3 6 0 0.566093 0.718138 -0.230218 4 6 0 0.607884 -0.679707 -0.400122 5 6 0 1.796182 -1.374687 -0.136066 6 6 0 2.937967 -0.685056 0.276210 7 1 0 3.786985 1.239635 0.765614 8 1 0 1.683346 2.483456 0.334134 9 1 0 1.830149 -2.457583 -0.249585 10 1 0 3.858659 -1.229128 0.478939 11 16 0 -1.773131 -0.204606 -0.030025 12 8 0 -2.149537 1.208732 -0.067520 13 8 0 -2.296300 -0.901072 1.411154 14 6 0 -0.602376 -1.424365 -0.879845 15 1 0 -0.700594 -1.347265 -1.983513 16 1 0 -0.588461 -2.494841 -0.588047 17 6 0 -0.653517 1.443006 -0.482176 18 1 0 -0.892643 1.485059 -1.564219 19 1 0 -0.620207 2.492913 -0.137186 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0478476 0.7772119 0.6471226 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8414092905 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) = 0.108421744573 A.U. after 26 cycles NFock= 25 Conv=0.50D-08 -V/T= 1.0032 ********************************************************************** 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 -- -1.20242 -1.12136 -1.03073 -1.00994 -0.96468 Alpha occ. eigenvalues -- -0.89782 -0.87842 -0.80770 -0.77450 -0.72570 Alpha occ. eigenvalues -- -0.65161 -0.62667 -0.62449 -0.58977 -0.56823 Alpha occ. eigenvalues -- -0.55532 -0.53377 -0.52644 -0.51586 -0.50088 Alpha occ. eigenvalues -- -0.47311 -0.46010 -0.45550 -0.43081 -0.38630 Alpha occ. eigenvalues -- -0.37326 -0.36834 -0.35506 -0.28522 Alpha virt. eigenvalues -- -0.04688 -0.01812 -0.00274 0.01816 0.04935 Alpha virt. eigenvalues -- 0.07443 0.08826 0.11562 0.12954 0.14446 Alpha virt. eigenvalues -- 0.15783 0.16175 0.16525 0.16622 0.17356 Alpha virt. eigenvalues -- 0.18067 0.19010 0.19874 0.20304 0.20889 Alpha virt. eigenvalues -- 0.21369 0.21671 0.23312 0.23839 0.26293 Alpha virt. eigenvalues -- 0.27700 0.28289 0.28488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.196473 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.075430 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.182715 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.878041 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.217483 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.076383 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.843757 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853909 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836386 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853248 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.712632 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.519347 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.678275 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.675590 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821169 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808870 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.127038 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832608 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810646 Mulliken charges: 1 1 C -0.196473 2 C -0.075430 3 C -0.182715 4 C 0.121959 5 C -0.217483 6 C -0.076383 7 H 0.156243 8 H 0.146091 9 H 0.163614 10 H 0.146752 11 S 1.287368 12 O -0.519347 13 O -0.678275 14 C -0.675590 15 H 0.178831 16 H 0.191130 17 C -0.127038 18 H 0.167392 19 H 0.189354 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040230 2 C 0.070662 3 C -0.182715 4 C 0.121959 5 C -0.053869 6 C 0.070369 11 S 1.287368 12 O -0.519347 13 O -0.678275 14 C -0.305629 17 C 0.229709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8491 Y= 1.8522 Z= -4.2268 Tot= 6.0094 N-N= 3.428414092905D+02 E-N=-6.138057423646D+02 KE=-3.427218576852D+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 -0.001552009 -0.004318197 0.002274344 2 6 0.006783100 -0.000535654 -0.004276082 3 6 0.021354519 0.012495504 -0.023690835 4 6 0.005303686 0.025283374 0.004712687 5 6 0.007753374 -0.001396857 -0.003345595 6 6 -0.003135636 0.003306177 -0.000716888 7 1 -0.000030873 0.000018992 0.000267506 8 1 0.000185381 -0.000906305 0.000142012 9 1 -0.000395095 0.000197433 0.000331480 10 1 0.000756848 0.000256477 -0.000058935 11 16 -0.075677671 0.138298695 -0.158025027 12 8 -0.002071456 -0.065900436 0.008475936 13 8 0.043494685 -0.008147753 0.105965943 14 6 0.019288229 -0.016907751 -0.008244407 15 1 -0.005389294 -0.000596968 -0.010362502 16 1 -0.007523573 -0.009286594 0.005178801 17 6 -0.019777849 -0.061504953 0.067223420 18 1 0.009929747 -0.003634995 0.016912123 19 1 0.000703886 -0.006720188 -0.002763980 ------------------------------------------------------------------- Cartesian Forces: Max 0.158025027 RMS 0.037383317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114373437 RMS 0.019658751 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00958 0.01381 0.01439 0.01769 0.01837 Eigenvalues --- 0.01979 0.02084 0.02091 0.02100 0.02115 Eigenvalues --- 0.02117 0.02127 0.04049 0.05764 0.06664 Eigenvalues --- 0.06896 0.07937 0.08768 0.13760 0.14011 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.19112 Eigenvalues --- 0.19895 0.22000 0.22480 0.23010 0.23413 Eigenvalues --- 0.24601 0.24814 0.25692 0.31558 0.32525 Eigenvalues --- 0.32640 0.32712 0.33066 0.34887 0.34914 Eigenvalues --- 0.34989 0.35028 0.37493 0.37890 0.40000 Eigenvalues --- 0.41573 0.44238 0.45379 0.45810 0.46143 Eigenvalues --- 0.85759 RFO step: Lambda=-9.24897059D-02 EMin= 9.57611211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.04471253 RMS(Int)= 0.00197419 Iteration 2 RMS(Cart)= 0.00191015 RMS(Int)= 0.00100409 Iteration 3 RMS(Cart)= 0.00000776 RMS(Int)= 0.00100408 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63805 -0.00270 0.00000 -0.00390 -0.00394 2.63411 R2 2.64470 0.00308 0.00000 0.00257 0.00239 2.64709 R3 2.05815 -0.00007 0.00000 -0.00011 -0.00011 2.05804 R4 2.65192 0.00589 0.00000 0.00786 0.00800 2.65992 R5 2.05629 0.00089 0.00000 0.00136 0.00136 2.05765 R6 2.66216 0.03406 0.00000 0.03748 0.03676 2.69892 R7 2.72302 0.05370 0.00000 0.07053 0.07077 2.79379 R8 2.64884 0.00548 0.00000 0.00735 0.00739 2.65622 R9 2.83420 0.00810 0.00000 0.00886 0.00768 2.84187 R10 2.63834 -0.00192 0.00000 -0.00288 -0.00302 2.63532 R11 2.05859 0.00008 0.00000 0.00012 0.00012 2.05871 R12 2.05693 0.00077 0.00000 0.00116 0.00116 2.05809 R13 2.76483 0.09616 0.00000 0.06845 0.06907 2.83389 R14 3.18225 -0.11437 0.00000 -0.16287 -0.16287 3.01938 R15 3.57587 -0.01124 0.00000 -0.02351 -0.02288 3.55299 R16 2.96687 0.03172 0.00000 0.06662 0.06699 3.03386 R17 2.09894 -0.00983 0.00000 -0.01580 -0.01580 2.08313 R18 2.09688 -0.01105 0.00000 -0.01771 -0.01771 2.07917 R19 2.09561 0.01296 0.00000 0.02074 0.02074 2.11634 R20 2.08935 0.00663 0.00000 0.01052 0.01052 2.09987 A1 2.09768 0.00243 0.00000 0.00133 0.00124 2.09893 A2 2.09271 -0.00130 0.00000 -0.00090 -0.00086 2.09185 A3 2.09277 -0.00111 0.00000 -0.00041 -0.00037 2.09240 A4 2.09487 0.00309 0.00000 0.00601 0.00624 2.10110 A5 2.09290 -0.00180 0.00000 -0.00371 -0.00385 2.08906 A6 2.09540 -0.00127 0.00000 -0.00224 -0.00238 2.09302 A7 2.09177 -0.00575 0.00000 -0.00794 -0.00831 2.08346 A8 2.09334 -0.00591 0.00000 -0.01206 -0.01313 2.08021 A9 2.09806 0.01169 0.00000 0.02002 0.02145 2.11951 A10 2.08794 -0.00545 0.00000 -0.00728 -0.00701 2.08093 A11 2.10285 0.00754 0.00000 0.01259 0.01254 2.11539 A12 2.09229 -0.00207 0.00000 -0.00513 -0.00542 2.08687 A13 2.09905 0.00241 0.00000 0.00457 0.00460 2.10365 A14 2.09402 -0.00171 0.00000 -0.00365 -0.00367 2.09034 A15 2.09012 -0.00070 0.00000 -0.00095 -0.00098 2.08914 A16 2.09497 0.00332 0.00000 0.00337 0.00318 2.09814 A17 2.09397 -0.00172 0.00000 -0.00185 -0.00176 2.09221 A18 2.09422 -0.00160 0.00000 -0.00154 -0.00145 2.09277 A19 1.91934 0.03094 0.00000 0.06015 0.05858 1.97792 A20 2.45019 -0.03370 0.00000 -0.07687 -0.07915 2.37104 A21 1.88596 -0.00206 0.00000 -0.00323 -0.00375 1.88221 A22 1.47642 0.03990 0.00000 0.11454 0.11688 1.59330 A23 1.60637 0.00950 0.00000 0.03704 0.03839 1.64476 A24 1.93341 -0.00330 0.00000 -0.00200 -0.00245 1.93097 A25 1.96574 0.00564 0.00000 0.01599 0.01620 1.98195 A26 1.92495 0.00820 0.00000 -0.00131 -0.00271 1.92224 A27 2.10775 -0.01916 0.00000 -0.04039 -0.04056 2.06719 A28 1.90644 0.00067 0.00000 -0.00245 -0.00279 1.90366 A29 2.32576 -0.04656 0.00000 -0.11104 -0.11116 2.21460 A30 1.95217 -0.00056 0.00000 0.00478 0.00714 1.95931 A31 1.97973 0.01261 0.00000 0.02229 0.02070 2.00043 A32 1.62872 0.02535 0.00000 0.06661 0.06639 1.69511 A33 1.65891 0.01849 0.00000 0.03868 0.03878 1.69768 A34 1.84933 -0.00340 0.00000 -0.00540 -0.00633 1.84300 D1 -0.00902 0.00018 0.00000 -0.00361 -0.00382 -0.01284 D2 3.12634 0.00372 0.00000 0.00753 0.00729 3.13363 D3 3.14014 -0.00161 0.00000 -0.00658 -0.00668 3.13346 D4 -0.00769 0.00192 0.00000 0.00455 0.00443 -0.00326 D5 0.00205 -0.00189 0.00000 -0.00446 -0.00450 -0.00245 D6 -3.13093 -0.00095 0.00000 -0.00094 -0.00088 -3.13181 D7 3.13608 -0.00010 0.00000 -0.00149 -0.00164 3.13444 D8 0.00310 0.00085 0.00000 0.00204 0.00198 0.00507 D9 0.00415 0.00381 0.00000 0.01479 0.01498 0.01913 D10 3.13998 0.00881 0.00000 0.01924 0.01866 -3.12454 D11 -3.13120 0.00028 0.00000 0.00364 0.00384 -3.12735 D12 0.00464 0.00527 0.00000 0.00809 0.00753 0.01216 D13 0.00762 -0.00615 0.00000 -0.01797 -0.01796 -0.01034 D14 -3.11832 -0.00775 0.00000 -0.03125 -0.03156 3.13331 D15 -3.12820 -0.01110 0.00000 -0.02232 -0.02161 3.13338 D16 0.02905 -0.01270 0.00000 -0.03560 -0.03521 -0.00616 D17 -2.32315 -0.00715 0.00000 -0.01399 -0.01370 -2.33685 D18 1.90792 -0.00474 0.00000 -0.02623 -0.02700 1.88092 D19 -0.18259 -0.00887 0.00000 -0.03851 -0.03908 -0.22167 D20 0.81266 -0.00219 0.00000 -0.00961 -0.01004 0.80263 D21 -1.23945 0.00022 0.00000 -0.02186 -0.02334 -1.26279 D22 2.95322 -0.00391 0.00000 -0.03414 -0.03542 2.91780 D23 -0.01463 0.00446 0.00000 0.00998 0.00990 -0.00473 D24 3.12383 0.00148 0.00000 0.00202 0.00197 3.12580 D25 3.11141 0.00614 0.00000 0.02333 0.02344 3.13484 D26 -0.03332 0.00315 0.00000 0.01538 0.01551 -0.01781 D27 -0.55891 -0.01841 0.00000 -0.02789 -0.02640 -0.58532 D28 1.40672 -0.00610 0.00000 -0.01393 -0.01324 1.39348 D29 -2.73545 -0.00362 0.00000 -0.00712 -0.00697 -2.74242 D30 2.59837 -0.01999 0.00000 -0.04118 -0.04003 2.55834 D31 -1.71918 -0.00767 0.00000 -0.02722 -0.02687 -1.74606 D32 0.42184 -0.00519 0.00000 -0.02041 -0.02060 0.40124 D33 0.00984 -0.00039 0.00000 0.00129 0.00139 0.01123 D34 -3.14037 -0.00134 0.00000 -0.00223 -0.00223 3.14058 D35 -3.12862 0.00259 0.00000 0.00923 0.00932 -3.11931 D36 0.00435 0.00164 0.00000 0.00571 0.00570 0.01005 D37 2.28936 0.00068 0.00000 -0.01220 -0.01542 2.27394 D38 -0.55535 0.02224 0.00000 0.08452 0.08199 -0.47336 D39 1.09615 -0.01537 0.00000 -0.07461 -0.07337 1.02278 D40 -0.87701 -0.01736 0.00000 -0.08763 -0.08643 -0.96343 D41 -3.12781 -0.00875 0.00000 -0.04389 -0.04293 3.11245 D42 -1.75206 0.00233 0.00000 0.01398 0.01288 -1.73917 D43 2.55797 0.00034 0.00000 0.00096 -0.00018 2.55780 D44 0.30717 0.00894 0.00000 0.04471 0.04332 0.35050 D45 -0.47858 0.00987 0.00000 0.01311 0.00969 -0.46889 D46 1.69443 0.00557 0.00000 0.01958 0.01531 1.70974 D47 -2.73249 0.00651 0.00000 0.02475 0.02311 -2.70938 Item Value Threshold Converged? Maximum Force 0.114373 0.000450 NO RMS Force 0.019659 0.000300 NO Maximum Displacement 0.168042 0.001800 NO RMS Displacement 0.044855 0.001200 NO Predicted change in Energy=-4.696870D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.798464 -0.928394 -0.171686 2 6 0 1.591804 -1.427565 0.315951 3 6 0 0.497441 -0.567101 0.523858 4 6 0 0.626881 0.819753 0.208184 5 6 0 1.850047 1.298500 -0.292228 6 6 0 2.928395 0.433147 -0.474176 7 1 0 3.642008 -1.600606 -0.322135 8 1 0 1.498694 -2.488833 0.541025 9 1 0 1.953902 2.351914 -0.549854 10 1 0 3.871222 0.814804 -0.863464 11 16 0 -1.834951 0.498188 -0.016367 12 8 0 -2.248198 -0.839116 0.521911 13 8 0 -2.278724 0.734330 -1.533014 14 6 0 -0.519112 1.773636 0.404113 15 1 0 -0.601807 2.069326 1.462837 16 1 0 -0.449060 2.678743 -0.217518 17 6 0 -0.763020 -1.120966 1.062535 18 1 0 -0.941394 -0.814330 2.124788 19 1 0 -0.820078 -2.230697 1.058323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393912 0.000000 3 C 2.430847 1.407570 0.000000 4 C 2.813555 2.448087 1.428205 0.000000 5 C 2.423444 2.804996 2.444587 1.405613 0.000000 6 C 1.400777 2.423433 2.811780 2.431470 1.394552 7 H 1.089068 2.154166 3.416451 3.902610 3.408348 8 H 2.152285 1.088861 2.166993 3.437671 3.893797 9 H 3.408330 3.894252 3.434353 2.164053 1.089421 10 H 2.160580 3.408076 3.900861 3.416753 2.155323 11 S 4.850546 3.944821 2.620446 2.492878 3.780980 12 O 5.094884 3.890284 2.759082 3.334118 4.693382 13 O 5.513230 4.803483 3.692092 3.388452 4.347941 14 C 4.317270 3.835549 2.554754 1.503855 2.514669 15 H 4.818696 4.284335 3.006788 2.155286 3.112236 16 H 4.853859 4.616436 3.461359 2.189683 2.682637 17 C 3.774196 2.489295 1.478412 2.535375 3.810160 18 H 4.390141 3.172544 2.166643 2.966999 4.254193 19 H 4.037668 2.648266 2.188393 3.481619 4.626964 6 7 8 9 10 6 C 0.000000 7 H 2.160674 0.000000 8 H 3.407734 2.475437 0.000000 9 H 2.153376 4.303948 4.982978 0.000000 10 H 1.089095 2.485916 4.302964 2.477332 0.000000 11 S 4.785738 5.873288 4.510673 4.251625 5.777389 12 O 5.422910 5.998900 4.094036 5.384143 6.488606 13 O 5.322212 6.478674 5.381385 4.636626 6.186809 14 C 3.801790 5.406280 4.717937 2.712979 4.669169 15 H 4.346427 5.887655 5.102808 3.265337 5.195525 16 H 4.063960 5.921199 5.574314 2.447752 4.749352 17 C 4.289906 4.642374 2.694139 4.694929 5.378928 18 H 4.825565 5.254829 3.356529 5.055843 5.894488 19 H 4.847234 4.713056 2.389757 5.592989 5.914105 11 12 13 14 15 11 S 0.000000 12 O 1.499632 0.000000 13 O 1.597785 2.588316 0.000000 14 C 1.880160 3.135297 2.815822 0.000000 15 H 2.485390 3.472028 3.683665 1.102346 0.000000 16 H 2.591520 4.019824 2.976398 1.100250 1.793965 17 C 2.221424 1.605449 3.532188 2.978545 3.219346 18 H 2.665650 2.068228 4.191219 3.136338 2.978082 19 H 3.103505 2.064888 4.199293 4.068570 4.324520 16 17 18 19 16 H 0.000000 17 C 4.021802 0.000000 18 H 4.234424 1.119921 0.000000 19 H 5.086062 1.111205 1.777121 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 2.924019 0.643958 0.454888 2 6 0 1.767082 1.385002 0.219643 3 6 0 0.594286 0.750206 -0.230731 4 6 0 0.593144 -0.665087 -0.422333 5 6 0 1.768547 -1.392985 -0.168677 6 6 0 2.925689 -0.743155 0.259716 7 1 0 3.828806 1.145051 0.795968 8 1 0 1.773984 2.461747 0.381475 9 1 0 1.773315 -2.474726 -0.297712 10 1 0 3.830519 -1.317257 0.454185 11 16 0 -1.825225 -0.229840 -0.002226 12 8 0 -2.112853 1.241773 -0.025086 13 8 0 -2.278990 -0.942182 1.354086 14 6 0 -0.639866 -1.386726 -0.891911 15 1 0 -0.757679 -1.284933 -1.983206 16 1 0 -0.652096 -2.454551 -0.627050 17 6 0 -0.611347 1.564798 -0.492632 18 1 0 -0.825469 1.665927 -1.587232 19 1 0 -0.562355 2.603396 -0.100597 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0030781 0.7735344 0.6376558 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 341.4199855616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.013314 -0.001478 0.007156 Ang= -1.74 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) = 0.553690643155E-01 A.U. after 20 cycles NFock= 19 Conv=0.83D-08 -V/T= 1.0016 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 0.000123010 -0.001027141 0.001071787 2 6 -0.002277844 0.002963463 -0.000491369 3 6 -0.003091555 0.015328454 -0.015326370 4 6 0.003150972 0.007834125 0.007361179 5 6 0.001122481 -0.002998597 -0.001411371 6 6 -0.001901483 0.000362931 -0.000700363 7 1 0.000041726 0.000077959 0.000052914 8 1 -0.000297342 -0.000565474 -0.000019862 9 1 -0.000432003 0.000212963 0.000625201 10 1 0.000625081 0.000129362 0.000119009 11 16 -0.093197761 0.114288699 -0.114688802 12 8 0.059134341 -0.054248002 0.021445577 13 8 0.036806027 -0.010008058 0.076617912 14 6 0.032635377 -0.029543305 -0.005012200 15 1 -0.005656465 0.000343160 -0.005596451 16 1 -0.006057947 -0.005830006 0.001680671 17 6 -0.027400222 -0.038080166 0.039410878 18 1 0.004667312 -0.001323857 -0.001013520 19 1 0.002006292 0.002083492 -0.004124819 ------------------------------------------------------------------- Cartesian Forces: Max 0.114688802 RMS 0.031251466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084428880 RMS 0.014638053 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.31D-02 DEPred=-4.70D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D-01 1.0734D+00 Trust test= 1.13D+00 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.603 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08707307 RMS(Int)= 0.01639201 Iteration 2 RMS(Cart)= 0.01551725 RMS(Int)= 0.00586714 Iteration 3 RMS(Cart)= 0.00018850 RMS(Int)= 0.00586557 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00586557 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00586557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63411 -0.00114 -0.00789 0.00000 -0.00814 2.62597 R2 2.64709 -0.00092 0.00478 0.00000 0.00379 2.65088 R3 2.05804 -0.00002 -0.00022 0.00000 -0.00022 2.05782 R4 2.65992 -0.00251 0.01600 0.00000 0.01674 2.67666 R5 2.05765 0.00057 0.00271 0.00000 0.00271 2.06036 R6 2.69892 0.00607 0.07352 0.00000 0.06938 2.76830 R7 2.79379 0.01327 0.14155 0.00000 0.14184 2.93564 R8 2.65622 -0.00025 0.01477 0.00000 0.01499 2.67122 R9 2.84187 -0.00329 0.01535 0.00000 0.00953 2.85141 R10 2.63532 -0.00160 -0.00604 0.00000 -0.00677 2.62855 R11 2.05871 0.00002 0.00023 0.00000 0.00023 2.05894 R12 2.05809 0.00054 0.00233 0.00000 0.00233 2.06042 R13 2.83389 0.06576 0.13813 0.00000 0.14232 2.97621 R14 3.01938 -0.08443 -0.32575 0.00000 -0.32575 2.69363 R15 3.55299 -0.00560 -0.04576 0.00000 -0.04326 3.50973 R16 3.03386 -0.01581 0.13398 0.00000 0.13670 3.17056 R17 2.08313 -0.00486 -0.03161 0.00000 -0.03161 2.05153 R18 2.07917 -0.00613 -0.03542 0.00000 -0.03542 2.04375 R19 2.11634 -0.00207 0.04147 0.00000 0.04147 2.15782 R20 2.09987 -0.00217 0.02105 0.00000 0.02105 2.12092 A1 2.09893 -0.00033 0.00248 0.00000 0.00196 2.10088 A2 2.09185 0.00023 -0.00171 0.00000 -0.00146 2.09039 A3 2.09240 0.00010 -0.00074 0.00000 -0.00049 2.09191 A4 2.10110 0.00269 0.01247 0.00000 0.01365 2.11475 A5 2.08906 -0.00116 -0.00769 0.00000 -0.00840 2.08066 A6 2.09302 -0.00154 -0.00477 0.00000 -0.00555 2.08747 A7 2.08346 -0.00243 -0.01662 0.00000 -0.01851 2.06495 A8 2.08021 -0.01008 -0.02626 0.00000 -0.03200 2.04821 A9 2.11951 0.01252 0.04291 0.00000 0.05051 2.17002 A10 2.08093 -0.00115 -0.01403 0.00000 -0.01271 2.06822 A11 2.11539 0.00216 0.02508 0.00000 0.02450 2.13989 A12 2.08687 -0.00102 -0.01084 0.00000 -0.01211 2.07476 A13 2.10365 0.00141 0.00920 0.00000 0.00937 2.11301 A14 2.09034 -0.00133 -0.00735 0.00000 -0.00750 2.08284 A15 2.08914 -0.00009 -0.00195 0.00000 -0.00211 2.08703 A16 2.09814 -0.00021 0.00636 0.00000 0.00532 2.10346 A17 2.09221 -0.00003 -0.00353 0.00000 -0.00303 2.08918 A18 2.09277 0.00024 -0.00290 0.00000 -0.00240 2.09037 A19 1.97792 0.03313 0.11717 0.00000 0.10316 2.08108 A20 2.37104 -0.04652 -0.15830 0.00000 -0.16892 2.20211 A21 1.88221 0.00290 -0.00749 0.00000 -0.01069 1.87152 A22 1.59330 0.04042 0.23376 0.00000 0.24415 1.83745 A23 1.64476 0.01107 0.07677 0.00000 0.08295 1.72771 A24 1.93097 -0.00388 -0.00489 0.00000 -0.00574 1.92523 A25 1.98195 0.00467 0.03241 0.00000 0.03297 2.01491 A26 1.92224 0.00514 -0.00542 0.00000 -0.01451 1.90773 A27 2.06719 -0.01718 -0.08111 0.00000 -0.08069 1.98650 A28 1.90366 0.00129 -0.00557 0.00000 -0.00791 1.89575 A29 2.21460 -0.02646 -0.22231 0.00000 -0.22177 1.99282 A30 1.95931 0.00053 0.01428 0.00000 0.02941 1.98873 A31 2.00043 0.00580 0.04140 0.00000 0.03087 2.03130 A32 1.69511 0.01254 0.13278 0.00000 0.13060 1.82571 A33 1.69768 0.01089 0.07756 0.00000 0.07723 1.77492 A34 1.84300 0.00057 -0.01266 0.00000 -0.01851 1.82449 D1 -0.01284 0.00050 -0.00764 0.00000 -0.00890 -0.02175 D2 3.13363 0.00267 0.01459 0.00000 0.01291 -3.13665 D3 3.13346 -0.00088 -0.01336 0.00000 -0.01379 3.11967 D4 -0.00326 0.00130 0.00887 0.00000 0.00802 0.00476 D5 -0.00245 -0.00120 -0.00900 0.00000 -0.00903 -0.01148 D6 -3.13181 -0.00100 -0.00177 0.00000 -0.00134 -3.13315 D7 3.13444 0.00018 -0.00328 0.00000 -0.00415 3.13029 D8 0.00507 0.00038 0.00395 0.00000 0.00354 0.00862 D9 0.01913 0.00200 0.02996 0.00000 0.03061 0.04973 D10 -3.12454 0.00670 0.03732 0.00000 0.03344 -3.09110 D11 -3.12735 -0.00018 0.00769 0.00000 0.00870 -3.11865 D12 0.01216 0.00452 0.01506 0.00000 0.01154 0.02370 D13 -0.01034 -0.00382 -0.03592 0.00000 -0.03513 -0.04547 D14 3.13331 -0.00382 -0.06312 0.00000 -0.06443 3.06888 D15 3.13338 -0.00861 -0.04322 0.00000 -0.03807 3.09531 D16 -0.00616 -0.00861 -0.07042 0.00000 -0.06737 -0.07353 D17 -2.33685 -0.00408 -0.02739 0.00000 -0.02589 -2.36273 D18 1.88092 -0.00074 -0.05399 0.00000 -0.05700 1.82393 D19 -0.22167 -0.00622 -0.07817 0.00000 -0.08008 -0.30176 D20 0.80263 0.00071 -0.02007 0.00000 -0.02296 0.77967 D21 -1.26279 0.00405 -0.04667 0.00000 -0.05407 -1.31686 D22 2.91780 -0.00143 -0.07085 0.00000 -0.07716 2.84064 D23 -0.00473 0.00321 0.01979 0.00000 0.01889 0.01416 D24 3.12580 0.00142 0.00394 0.00000 0.00343 3.12923 D25 3.13484 0.00322 0.04687 0.00000 0.04711 -3.10123 D26 -0.01781 0.00143 0.03102 0.00000 0.03166 0.01385 D27 -0.58532 -0.01557 -0.05280 0.00000 -0.04215 -0.62746 D28 1.39348 -0.00599 -0.02648 0.00000 -0.02172 1.37176 D29 -2.74242 -0.00383 -0.01394 0.00000 -0.01216 -2.75458 D30 2.55834 -0.01558 -0.08007 0.00000 -0.07155 2.48679 D31 -1.74606 -0.00599 -0.05375 0.00000 -0.05112 -1.79718 D32 0.40124 -0.00384 -0.04120 0.00000 -0.04156 0.35967 D33 0.01123 -0.00071 0.00278 0.00000 0.00341 0.01463 D34 3.14058 -0.00091 -0.00446 0.00000 -0.00429 3.13629 D35 -3.11931 0.00109 0.01863 0.00000 0.01893 -3.10038 D36 0.01005 0.00088 0.01139 0.00000 0.01123 0.02128 D37 2.27394 -0.01165 -0.03084 0.00000 -0.04778 2.22616 D38 -0.47336 0.02131 0.16399 0.00000 0.15006 -0.32330 D39 1.02278 -0.02002 -0.14673 0.00000 -0.13611 0.88668 D40 -0.96343 -0.02183 -0.17286 0.00000 -0.16267 -1.12610 D41 3.11245 -0.01381 -0.08586 0.00000 -0.07818 3.03427 D42 -1.73917 0.00626 0.02577 0.00000 0.01934 -1.71983 D43 2.55780 0.00445 -0.00035 0.00000 -0.00721 2.55058 D44 0.35050 0.01247 0.08665 0.00000 0.07727 0.42776 D45 -0.46889 0.00678 0.01938 0.00000 -0.00007 -0.46896 D46 1.70974 0.00225 0.03061 0.00000 0.00686 1.71660 D47 -2.70938 0.00681 0.04622 0.00000 0.03806 -2.67132 Item Value Threshold Converged? Maximum Force 0.084429 0.000450 NO RMS Force 0.014638 0.000300 NO Maximum Displacement 0.355374 0.001800 NO RMS Displacement 0.090343 0.001200 NO Predicted change in Energy=-5.335163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.806149 -0.926388 -0.180162 2 6 0 1.613191 -1.434482 0.319526 3 6 0 0.501666 -0.590774 0.562302 4 6 0 0.616655 0.827434 0.213798 5 6 0 1.847970 1.299133 -0.295591 6 6 0 2.925102 0.438685 -0.480539 7 1 0 3.653031 -1.592251 -0.339026 8 1 0 1.543074 -2.497633 0.550904 9 1 0 1.945018 2.349040 -0.570147 10 1 0 3.863687 0.824255 -0.879547 11 16 0 -1.922997 0.656425 -0.136903 12 8 0 -2.203872 -0.773243 0.461100 13 8 0 -2.217030 0.907253 -1.508914 14 6 0 -0.535414 1.792981 0.345067 15 1 0 -0.660028 2.092236 1.381162 16 1 0 -0.467693 2.682987 -0.265640 17 6 0 -0.764458 -1.239906 1.185867 18 1 0 -0.909451 -1.002386 2.293309 19 1 0 -0.832085 -2.358637 1.126514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389602 0.000000 3 C 2.444285 1.416429 0.000000 4 C 2.832840 2.473970 1.464921 0.000000 5 C 2.425773 2.811786 2.473917 1.413547 0.000000 6 C 1.402783 2.422801 2.832021 2.441753 1.390967 7 H 1.088954 2.149308 3.427309 3.921743 3.408846 8 H 2.144441 1.090295 2.172733 3.468136 3.901916 9 H 3.409115 3.900854 3.465287 2.166658 1.089543 10 H 2.161545 3.406523 3.922298 3.426169 2.151658 11 S 4.987183 4.133382 2.814851 2.569449 3.828635 12 O 5.053215 3.876500 2.713572 3.252491 4.613540 13 O 5.510004 4.847423 3.731666 3.317209 4.260275 14 C 4.340147 3.877329 2.608643 1.508899 2.516913 15 H 4.854297 4.328087 3.036216 2.142984 3.119385 16 H 4.873698 4.650382 3.513212 2.201987 2.697822 17 C 3.835826 2.538036 1.553473 2.669511 3.932712 18 H 4.464248 3.232066 2.270916 3.162531 4.427501 19 H 4.122559 2.735813 2.285294 3.617036 4.752301 6 7 8 9 10 6 C 0.000000 7 H 2.162084 0.000000 8 H 3.405266 2.462440 0.000000 9 H 2.148965 4.301685 4.990847 0.000000 10 H 1.090328 2.485164 4.297252 2.470221 0.000000 11 S 4.865137 6.015770 4.736540 4.244313 5.836558 12 O 5.353674 5.967770 4.125674 5.293903 6.415965 13 O 5.264848 6.486429 5.474895 4.503629 6.113764 14 C 3.806693 5.428706 4.771986 2.701733 4.667998 15 H 4.365010 5.927644 5.158477 3.264938 5.213691 16 H 4.073589 5.938300 5.616828 2.454673 4.753170 17 C 4.382628 4.686540 2.703657 4.827565 5.472333 18 H 4.947192 5.300317 3.359556 5.251612 6.015520 19 H 4.952180 4.780316 2.447862 5.723040 6.017089 11 12 13 14 15 11 S 0.000000 12 O 1.574944 0.000000 13 O 1.425407 2.589440 0.000000 14 C 1.857268 3.063123 2.655107 0.000000 15 H 2.441550 3.382446 3.490126 1.085621 0.000000 16 H 2.498287 3.935480 2.785524 1.081509 1.760096 17 C 2.586118 1.677788 3.739265 3.155600 3.339494 18 H 3.112050 2.254999 4.451222 3.427773 3.235878 19 H 3.446290 2.199557 4.419230 4.234927 4.461471 16 17 18 19 16 H 0.000000 17 C 4.193333 0.000000 18 H 4.508364 1.141869 0.000000 19 H 5.242982 1.122344 1.790757 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 2.972975 0.509270 0.479200 2 6 0 1.871259 1.328769 0.265566 3 6 0 0.653044 0.804394 -0.231681 4 6 0 0.559144 -0.639942 -0.457663 5 6 0 1.703929 -1.435210 -0.222862 6 6 0 2.891190 -0.868586 0.228953 7 1 0 3.904757 0.939870 0.842773 8 1 0 1.957216 2.397804 0.461826 9 1 0 1.646017 -2.512466 -0.375408 10 1 0 3.759957 -1.502656 0.407876 11 16 0 -1.933583 -0.270979 0.044579 12 8 0 -1.999270 1.302576 0.052079 13 8 0 -2.276640 -0.987758 1.227932 14 6 0 -0.717990 -1.312891 -0.896801 15 1 0 -0.872123 -1.170146 -1.961902 16 1 0 -0.785907 -2.369576 -0.676650 17 6 0 -0.499376 1.810327 -0.502431 18 1 0 -0.663976 2.039673 -1.608854 19 1 0 -0.406383 2.817842 -0.016713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9193139 0.7675638 0.6193275 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2230752800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999572 -0.023442 -0.001715 0.017397 Ang= -3.35 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) = 0.633373996851E-02 A.U. after 20 cycles NFock= 19 Conv=0.50D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003211474 0.004899221 -0.001546600 2 6 -0.017855618 0.008660785 0.007021486 3 6 -0.024551366 0.014628770 0.000354398 4 6 0.000723177 -0.021634127 0.009862411 5 6 -0.011805769 -0.005203509 0.002214649 6 6 0.001065918 -0.004853037 -0.000739974 7 1 0.000238689 0.000174165 -0.000344154 8 1 -0.001215838 0.000147890 -0.000290531 9 1 -0.000470045 0.000248050 0.001086516 10 1 0.000267763 -0.000133367 0.000542792 11 16 -0.080473391 0.046491897 0.006476086 12 8 0.110632657 -0.032845134 0.046951576 13 8 0.011163081 0.000047257 -0.030808644 14 6 0.038713533 -0.049175242 0.006882053 15 1 -0.004822878 0.003583313 0.005252184 16 1 -0.001581697 0.002558209 -0.005299274 17 6 -0.024347829 0.012056898 -0.014122318 18 1 -0.000827541 0.003898131 -0.025738752 19 1 0.001935682 0.016449828 -0.007753903 ------------------------------------------------------------------- Cartesian Forces: Max 0.110632657 RMS 0.024190182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074766133 RMS 0.014473887 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01016 0.01460 0.01533 0.01799 0.01854 Eigenvalues --- 0.02085 0.02092 0.02101 0.02116 0.02117 Eigenvalues --- 0.02127 0.02745 0.05045 0.06201 0.07132 Eigenvalues --- 0.07691 0.07781 0.09023 0.11729 0.12269 Eigenvalues --- 0.12752 0.15995 0.15996 0.15999 0.16000 Eigenvalues --- 0.19862 0.21999 0.22257 0.22517 0.23229 Eigenvalues --- 0.24205 0.24652 0.26956 0.31720 0.32540 Eigenvalues --- 0.32635 0.32833 0.33095 0.34887 0.34914 Eigenvalues --- 0.34989 0.35028 0.37434 0.39761 0.41595 Eigenvalues --- 0.44034 0.44805 0.45817 0.46139 0.52312 Eigenvalues --- 0.78636 RFO step: Lambda=-6.52458760D-02 EMin= 1.01575790D-02 Quartic linear search produced a step of 0.03823. Iteration 1 RMS(Cart)= 0.04918220 RMS(Int)= 0.00819888 Iteration 2 RMS(Cart)= 0.00746028 RMS(Int)= 0.00576753 Iteration 3 RMS(Cart)= 0.00011291 RMS(Int)= 0.00576683 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00576683 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00576683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62597 0.00215 -0.00031 0.00245 0.00199 2.62796 R2 2.65088 -0.00712 0.00014 -0.00799 -0.00803 2.64285 R3 2.05782 0.00013 -0.00001 0.00022 0.00021 2.05803 R4 2.67666 -0.01771 0.00064 -0.02854 -0.02786 2.64880 R5 2.06036 -0.00013 0.00010 0.00047 0.00057 2.06093 R6 2.76830 -0.04130 0.00265 -0.06462 -0.06878 2.69952 R7 2.93564 -0.04792 0.00542 -0.06692 -0.06665 2.86899 R8 2.67122 -0.01084 0.00057 -0.01566 -0.01494 2.65627 R9 2.85141 -0.01698 0.00036 -0.03622 -0.03823 2.81317 R10 2.62855 0.00028 -0.00026 0.00077 0.00047 2.62901 R11 2.05894 -0.00008 0.00001 -0.00011 -0.00010 2.05884 R12 2.06042 -0.00002 0.00009 0.00061 0.00070 2.06112 R13 2.97621 0.01471 0.00544 0.05783 0.06978 3.04600 R14 2.69363 0.02736 -0.01245 -0.03814 -0.05060 2.64303 R15 3.50973 0.00483 -0.00165 0.01603 0.02013 3.52986 R16 3.17056 -0.07477 0.00523 -0.17253 -0.16724 3.00332 R17 2.05153 0.00655 -0.00121 0.00642 0.00522 2.05674 R18 2.04375 0.00500 -0.00135 0.00178 0.00042 2.04418 R19 2.15782 -0.02405 0.00159 -0.04461 -0.04303 2.11479 R20 2.12092 -0.01610 0.00080 -0.03122 -0.03041 2.09051 A1 2.10088 -0.00520 0.00007 -0.01036 -0.01091 2.08997 A2 2.09039 0.00299 -0.00006 0.00661 0.00687 2.09726 A3 2.09191 0.00221 -0.00002 0.00374 0.00404 2.09595 A4 2.11475 0.00044 0.00052 0.00183 0.00197 2.11672 A5 2.08066 0.00086 -0.00032 0.00318 0.00306 2.08372 A6 2.08747 -0.00130 -0.00021 -0.00498 -0.00502 2.08244 A7 2.06495 0.00616 -0.00071 0.01241 0.01292 2.07787 A8 2.04821 -0.00912 -0.00122 -0.02023 -0.02029 2.02791 A9 2.17002 0.00296 0.00193 0.00781 0.00735 2.17737 A10 2.06822 0.00425 -0.00049 0.00259 0.00259 2.07081 A11 2.13989 -0.00403 0.00094 -0.00616 -0.00638 2.13351 A12 2.07476 -0.00018 -0.00046 0.00351 0.00363 2.07839 A13 2.11301 -0.00003 0.00036 0.00256 0.00272 2.11573 A14 2.08284 -0.00080 -0.00029 -0.00519 -0.00536 2.07748 A15 2.08703 0.00083 -0.00008 0.00268 0.00268 2.08972 A16 2.10346 -0.00561 0.00020 -0.00903 -0.00938 2.09408 A17 2.08918 0.00256 -0.00012 0.00344 0.00359 2.09277 A18 2.09037 0.00307 -0.00009 0.00567 0.00585 2.09622 A19 2.08108 0.02622 0.00394 0.07247 0.04456 2.12564 A20 2.20211 -0.05947 -0.00646 -0.22241 -0.23356 1.96855 A21 1.87152 0.01239 -0.00041 -0.00530 -0.02425 1.84727 A22 1.83745 0.03392 0.00933 0.19051 0.20791 2.04536 A23 1.72771 0.01786 0.00317 0.09047 0.10035 1.82806 A24 1.92523 -0.00416 -0.00022 0.00800 0.00904 1.93427 A25 2.01491 -0.00166 0.00126 -0.01466 -0.01706 1.99785 A26 1.90773 0.00011 -0.00055 -0.01211 -0.01978 1.88795 A27 1.98650 -0.01388 -0.00308 -0.06498 -0.06749 1.91902 A28 1.89575 0.00240 -0.00030 -0.00145 -0.00229 1.89346 A29 1.99282 0.00743 -0.00848 -0.05101 -0.06539 1.92744 A30 1.98873 -0.00143 0.00112 0.01181 0.01962 2.00835 A31 2.03130 -0.00438 0.00118 -0.01242 -0.01641 2.01489 A32 1.82571 -0.00546 0.00499 0.00866 0.01169 1.83740 A33 1.77492 -0.00428 0.00295 0.00857 0.01602 1.79094 A34 1.82449 0.00777 -0.00071 0.04149 0.03997 1.86446 D1 -0.02175 0.00097 -0.00034 0.00183 0.00070 -0.02105 D2 -3.13665 0.00103 0.00049 0.00066 0.00040 -3.13625 D3 3.11967 0.00031 -0.00053 0.00085 0.00003 3.11970 D4 0.00476 0.00037 0.00031 -0.00033 -0.00027 0.00450 D5 -0.01148 -0.00015 -0.00035 -0.00009 -0.00047 -0.01195 D6 -3.13315 -0.00088 -0.00005 -0.00468 -0.00422 -3.13737 D7 3.13029 0.00052 -0.00016 0.00090 0.00020 3.13049 D8 0.00862 -0.00022 0.00014 -0.00370 -0.00355 0.00507 D9 0.04973 -0.00030 0.00117 -0.00034 0.00181 0.05154 D10 -3.09110 0.00287 0.00128 0.00994 0.00932 -3.08178 D11 -3.11865 -0.00032 0.00033 0.00096 0.00223 -3.11642 D12 0.02370 0.00285 0.00044 0.01124 0.00974 0.03344 D13 -0.04547 -0.00073 -0.00134 -0.00187 -0.00348 -0.04895 D14 3.06888 0.00103 -0.00246 -0.00453 -0.00975 3.05914 D15 3.09531 -0.00414 -0.00146 -0.01294 -0.01169 3.08361 D16 -0.07353 -0.00238 -0.00258 -0.01561 -0.01796 -0.09149 D17 -2.36273 0.00034 -0.00099 0.00030 -0.00417 -2.36691 D18 1.82393 0.00304 -0.00218 0.01898 0.01556 1.83949 D19 -0.30176 -0.00290 -0.00306 -0.03857 -0.04395 -0.34570 D20 0.77967 0.00372 -0.00088 0.01126 0.00381 0.78348 D21 -1.31686 0.00641 -0.00207 0.02994 0.02355 -1.29331 D22 2.84064 0.00047 -0.00295 -0.02761 -0.03596 2.80468 D23 0.01416 0.00117 0.00072 0.00296 0.00309 0.01724 D24 3.12923 0.00120 0.00013 0.00537 0.00485 3.13408 D25 -3.10123 -0.00045 0.00180 0.00568 0.00931 -3.09192 D26 0.01385 -0.00043 0.00121 0.00809 0.01107 0.02492 D27 -0.62746 -0.01054 -0.00161 -0.04020 -0.03633 -0.66380 D28 1.37176 -0.00329 -0.00083 -0.00767 -0.00348 1.36828 D29 -2.75458 -0.00474 -0.00046 -0.01423 -0.01215 -2.76673 D30 2.48679 -0.00871 -0.00274 -0.04289 -0.04264 2.44415 D31 -1.79718 -0.00146 -0.00195 -0.01036 -0.00979 -1.80696 D32 0.35967 -0.00291 -0.00159 -0.01692 -0.01846 0.34121 D33 0.01463 -0.00080 0.00013 -0.00214 -0.00122 0.01341 D34 3.13629 -0.00007 -0.00016 0.00243 0.00251 3.13880 D35 -3.10038 -0.00080 0.00072 -0.00443 -0.00288 -3.10326 D36 0.02128 -0.00007 0.00043 0.00014 0.00085 0.02213 D37 2.22616 -0.02438 -0.00183 -0.17963 -0.18386 2.04230 D38 -0.32330 0.01363 0.00574 0.14279 0.14033 -0.18297 D39 0.88668 -0.01719 -0.00520 -0.12761 -0.11538 0.77129 D40 -1.12610 -0.02085 -0.00622 -0.17422 -0.16641 -1.29250 D41 3.03427 -0.01453 -0.00299 -0.11907 -0.10845 2.92582 D42 -1.71983 0.00989 0.00074 0.13150 0.12629 -1.59354 D43 2.55058 0.00623 -0.00028 0.08489 0.07527 2.62585 D44 0.42776 0.01255 0.00295 0.14004 0.13322 0.56099 D45 -0.46896 0.00047 0.00000 -0.04856 -0.06109 -0.53005 D46 1.71660 -0.00063 0.00026 -0.05967 -0.06876 1.64785 D47 -2.67132 0.00459 0.00146 -0.00936 -0.01572 -2.68704 Item Value Threshold Converged? Maximum Force 0.074766 0.000450 NO RMS Force 0.014474 0.000300 NO Maximum Displacement 0.302833 0.001800 NO RMS Displacement 0.052007 0.001200 NO Predicted change in Energy=-4.132943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.791365 -0.931650 -0.177075 2 6 0 1.594556 -1.425337 0.330714 3 6 0 0.501813 -0.580604 0.569602 4 6 0 0.605036 0.801701 0.224255 5 6 0 1.823410 1.278886 -0.289244 6 6 0 2.907493 0.428414 -0.481441 7 1 0 3.635607 -1.600877 -0.336611 8 1 0 1.512051 -2.485984 0.570762 9 1 0 1.906813 2.330556 -0.561321 10 1 0 3.843659 0.817692 -0.883536 11 16 0 -2.033555 0.739645 -0.168493 12 8 0 -2.043620 -0.741491 0.467324 13 8 0 -2.175647 0.952174 -1.543561 14 6 0 -0.543887 1.739835 0.350776 15 1 0 -0.683227 2.043502 1.386606 16 1 0 -0.465395 2.629293 -0.259838 17 6 0 -0.719158 -1.226381 1.199798 18 1 0 -0.876449 -0.987884 2.281817 19 1 0 -0.778350 -2.326756 1.102545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390658 0.000000 3 C 2.433682 1.401687 0.000000 4 C 2.818795 2.439299 1.428526 0.000000 5 C 2.415779 2.783800 2.437608 1.405638 0.000000 6 C 1.398534 2.412424 2.812490 2.436935 1.391214 7 H 1.089064 2.154537 3.418017 3.907852 3.402843 8 H 2.147524 1.090598 2.156631 3.428063 3.874377 9 H 3.401774 3.872978 3.424597 2.156188 1.089492 10 H 2.160233 3.400595 3.903175 3.422884 2.155757 11 S 5.106188 4.254355 2.952276 2.668383 3.896349 12 O 4.881443 3.704406 2.552562 3.075045 4.428119 13 O 5.485188 4.835276 3.739473 3.298487 4.203868 14 C 4.305736 3.819902 2.554566 1.488666 2.495234 15 H 4.834192 4.282061 2.992950 2.133718 3.110681 16 H 4.826350 4.586084 3.453534 2.172617 2.657648 17 C 3.782383 2.479549 1.518205 2.611186 3.867590 18 H 4.416126 3.178684 2.235434 3.103381 4.363236 19 H 4.040621 2.653104 2.229774 3.531628 4.659064 6 7 8 9 10 6 C 0.000000 7 H 2.160822 0.000000 8 H 3.398251 2.473102 0.000000 9 H 2.150787 4.300627 4.963518 0.000000 10 H 1.090699 2.488351 4.297168 2.478700 0.000000 11 S 4.960721 6.135610 4.850000 4.267529 5.921066 12 O 5.175166 5.799868 3.961912 5.108963 6.238263 13 O 5.219266 6.461074 5.467213 4.419413 6.056877 14 C 3.784763 5.394537 4.704553 2.680821 4.650208 15 H 4.357909 5.907902 5.099127 3.253479 5.210456 16 H 4.033528 5.892237 5.546733 2.409877 4.715808 17 C 4.326373 4.633010 2.638291 4.759103 5.416439 18 H 4.894865 5.252673 3.298022 5.180928 5.963135 19 H 4.866766 4.699052 2.356710 5.627531 5.932540 11 12 13 14 15 11 S 0.000000 12 O 1.611872 0.000000 13 O 1.398632 2.632412 0.000000 14 C 1.867921 2.901683 2.621367 0.000000 15 H 2.437573 3.232945 3.464707 1.088381 0.000000 16 H 2.457282 3.792327 2.717652 1.081733 1.761073 17 C 2.732236 1.589287 3.793874 3.090306 3.275412 18 H 3.213606 2.171492 4.481658 3.358566 3.166707 19 H 3.548787 2.125435 4.439110 4.142136 4.380513 16 17 18 19 16 H 0.000000 17 C 4.130515 0.000000 18 H 4.439925 1.119101 0.000000 19 H 5.149412 1.106249 1.786865 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 2.984458 0.412537 0.490618 2 6 0 1.907298 1.267445 0.283769 3 6 0 0.688988 0.793803 -0.222306 4 6 0 0.537275 -0.604998 -0.469340 5 6 0 1.638422 -1.451113 -0.251662 6 6 0 2.850432 -0.951899 0.214484 7 1 0 3.929293 0.803514 0.865433 8 1 0 2.019815 2.331206 0.496266 9 1 0 1.527547 -2.519956 -0.431315 10 1 0 3.692331 -1.625397 0.379503 11 16 0 -2.058053 -0.254820 0.042436 12 8 0 -1.789700 1.334466 0.059405 13 8 0 -2.270977 -0.978724 1.220059 14 6 0 -0.755727 -1.198394 -0.907693 15 1 0 -0.919726 -1.027082 -1.969922 16 1 0 -0.851513 -2.258020 -0.712338 17 6 0 -0.381896 1.839042 -0.478483 18 1 0 -0.550843 2.090678 -1.555759 19 1 0 -0.248138 2.797701 0.057119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9453509 0.7686243 0.6228343 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 341.1603179187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.011721 -0.000284 0.015993 Ang= -2.27 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) = -0.461808998635E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003797219 0.000698325 -0.001291975 2 6 -0.001433248 -0.002212288 0.003633146 3 6 -0.016097629 0.003966529 0.005545928 4 6 -0.001144012 -0.010697290 0.004246456 5 6 -0.003168702 0.001635259 -0.001779327 6 6 0.002583780 -0.001201980 -0.001357229 7 1 -0.000178734 0.000053922 -0.000265502 8 1 0.000211827 -0.000679711 -0.000618981 9 1 0.000579302 0.000542483 0.000444113 10 1 -0.000305624 0.000047779 0.000520463 11 16 -0.036974265 0.021548402 0.043448680 12 8 0.074374971 -0.021991273 0.038446518 13 8 0.003924760 0.002003956 -0.055135530 14 6 0.010592917 -0.035677475 0.007382832 15 1 -0.002804937 0.003722598 0.005722704 16 1 0.000061669 0.006388773 -0.005185188 17 6 -0.033561336 0.021977052 -0.025703659 18 1 -0.000449411 0.004072373 -0.013399074 19 1 -0.000008549 0.005802565 -0.004654373 ------------------------------------------------------------------- Cartesian Forces: Max 0.074374971 RMS 0.018189823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061595396 RMS 0.010483380 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= -5.25D-02 DEPred=-4.13D-02 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-01 DXNew= 8.4853D-01 1.7422D+00 Trust test= 1.27D+00 RLast= 5.81D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01023 0.01475 0.01577 0.01825 0.01855 Eigenvalues --- 0.02084 0.02092 0.02102 0.02116 0.02117 Eigenvalues --- 0.02127 0.04129 0.05122 0.06401 0.07210 Eigenvalues --- 0.07408 0.08422 0.09273 0.11276 0.11838 Eigenvalues --- 0.12348 0.15995 0.15998 0.16000 0.16018 Eigenvalues --- 0.18783 0.19714 0.20702 0.21999 0.22535 Eigenvalues --- 0.23170 0.24120 0.24770 0.31823 0.32382 Eigenvalues --- 0.32563 0.32773 0.33215 0.34886 0.34914 Eigenvalues --- 0.34986 0.35028 0.35151 0.40108 0.41409 Eigenvalues --- 0.42208 0.44206 0.45811 0.46104 0.48657 Eigenvalues --- 0.78322 RFO step: Lambda=-2.85496414D-02 EMin= 1.02309641D-02 Quartic linear search produced a step of 0.58865. Iteration 1 RMS(Cart)= 0.05259769 RMS(Int)= 0.01306535 Iteration 2 RMS(Cart)= 0.01405017 RMS(Int)= 0.00536535 Iteration 3 RMS(Cart)= 0.00014247 RMS(Int)= 0.00536408 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00536408 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00536408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62796 0.00388 0.00117 0.01134 0.01252 2.64048 R2 2.64285 0.00013 -0.00473 0.00706 0.00254 2.64539 R3 2.05803 -0.00013 0.00012 -0.00075 -0.00063 2.05741 R4 2.64880 0.00272 -0.01640 0.02513 0.00853 2.65734 R5 2.06093 0.00051 0.00034 0.00221 0.00255 2.06348 R6 2.69952 -0.01988 -0.04048 -0.02897 -0.07661 2.62292 R7 2.86899 -0.02504 -0.03923 -0.05151 -0.09627 2.77273 R8 2.65627 0.00094 -0.00880 0.01224 0.00343 2.65970 R9 2.81317 -0.00498 -0.02251 0.00154 -0.02263 2.79055 R10 2.62901 0.00280 0.00027 0.00873 0.00920 2.63821 R11 2.05884 0.00046 -0.00006 0.00201 0.00195 2.06079 R12 2.06112 -0.00044 0.00041 -0.00187 -0.00146 2.05967 R13 3.04600 0.00896 0.04108 0.00208 0.04931 3.09531 R14 2.64303 0.05411 -0.02978 0.17122 0.14144 2.78447 R15 3.52986 0.00041 0.01185 -0.01542 0.00158 3.53144 R16 3.00332 -0.06160 -0.09845 -0.21971 -0.31779 2.68553 R17 2.05674 0.00684 0.00307 0.02176 0.02483 2.08158 R18 2.04418 0.00818 0.00025 0.03025 0.03050 2.07468 R19 2.11479 -0.01202 -0.02533 -0.02384 -0.04917 2.06563 R20 2.09051 -0.00536 -0.01790 -0.00293 -0.02083 2.06967 A1 2.08997 -0.00199 -0.00642 0.00009 -0.00687 2.08310 A2 2.09726 0.00103 0.00405 -0.00116 0.00315 2.10042 A3 2.09595 0.00096 0.00238 0.00107 0.00371 2.09966 A4 2.11672 -0.00147 0.00116 -0.00832 -0.00811 2.10861 A5 2.08372 0.00024 0.00180 -0.00386 -0.00159 2.08213 A6 2.08244 0.00125 -0.00296 0.01234 0.00984 2.09229 A7 2.07787 0.00295 0.00760 0.00437 0.01382 2.09169 A8 2.02791 0.00335 -0.01195 0.03385 0.02536 2.05327 A9 2.17737 -0.00631 0.00432 -0.03820 -0.03918 2.13819 A10 2.07081 0.00282 0.00153 0.00913 0.01120 2.08202 A11 2.13351 -0.00416 -0.00376 -0.01935 -0.02583 2.10768 A12 2.07839 0.00135 0.00213 0.01035 0.01458 2.09297 A13 2.11573 -0.00069 0.00160 -0.00633 -0.00531 2.11042 A14 2.07748 0.00069 -0.00316 0.00912 0.00627 2.08374 A15 2.08972 0.00000 0.00158 -0.00276 -0.00091 2.08881 A16 2.09408 -0.00159 -0.00552 0.00130 -0.00459 2.08949 A17 2.09277 0.00095 0.00211 0.00152 0.00381 2.09658 A18 2.09622 0.00065 0.00344 -0.00283 0.00079 2.09701 A19 2.12564 0.00583 0.02623 0.00871 0.00456 2.13020 A20 1.96855 -0.03438 -0.13749 -0.06029 -0.19771 1.77084 A21 1.84727 0.00792 -0.01428 0.04245 0.00983 1.85710 A22 2.04536 0.02138 0.12238 0.02316 0.15345 2.19881 A23 1.82806 0.01307 0.05907 0.01997 0.08284 1.91090 A24 1.93427 -0.00067 0.00532 0.00537 0.01237 1.94664 A25 1.99785 -0.00413 -0.01004 -0.01918 -0.03192 1.96594 A26 1.88795 -0.00274 -0.01164 -0.00411 -0.02197 1.86599 A27 1.91902 -0.00641 -0.03973 -0.00190 -0.04042 1.87860 A28 1.89346 0.00097 -0.00135 0.00075 -0.00157 1.89189 A29 1.92744 0.01072 -0.03849 0.07554 0.03298 1.96041 A30 2.00835 -0.00145 0.01155 -0.01585 -0.00024 2.00811 A31 2.01489 -0.00454 -0.00966 -0.01494 -0.02729 1.98759 A32 1.83740 -0.00635 0.00688 -0.03608 -0.03099 1.80641 A33 1.79094 -0.00452 0.00943 -0.01859 -0.00516 1.78578 A34 1.86446 0.00548 0.02353 0.00676 0.02984 1.89430 D1 -0.02105 0.00044 0.00041 0.00389 0.00367 -0.01737 D2 -3.13625 -0.00016 0.00024 -0.00358 -0.00381 -3.14005 D3 3.11970 0.00045 0.00002 0.00529 0.00503 3.12473 D4 0.00450 -0.00016 -0.00016 -0.00219 -0.00245 0.00205 D5 -0.01195 0.00009 -0.00028 -0.00075 -0.00111 -0.01307 D6 -3.13737 -0.00031 -0.00248 0.00051 -0.00156 -3.13893 D7 3.13049 0.00008 0.00012 -0.00215 -0.00247 3.12801 D8 0.00507 -0.00032 -0.00209 -0.00088 -0.00291 0.00215 D9 0.05154 -0.00052 0.00107 -0.00591 -0.00399 0.04755 D10 -3.08178 0.00013 0.00548 -0.00850 -0.00419 -3.08597 D11 -3.11642 0.00007 0.00131 0.00132 0.00336 -3.11306 D12 0.03344 0.00072 0.00573 -0.00127 0.00316 0.03660 D13 -0.04895 0.00031 -0.00205 0.00498 0.00262 -0.04633 D14 3.05914 0.00075 -0.00574 0.00974 0.00142 3.06055 D15 3.08361 -0.00034 -0.00688 0.00820 0.00317 3.08678 D16 -0.09149 0.00010 -0.01057 0.01295 0.00197 -0.08952 D17 -2.36691 -0.00011 -0.00246 -0.00972 -0.01590 -2.38281 D18 1.83949 0.00118 0.00916 -0.00797 0.00021 1.83969 D19 -0.34570 -0.00123 -0.02587 0.01037 -0.01738 -0.36308 D20 0.78348 0.00052 0.00224 -0.01273 -0.01640 0.76709 D21 -1.29331 0.00182 0.01386 -0.01098 -0.00029 -1.29360 D22 2.80468 -0.00059 -0.02117 0.00737 -0.01787 2.78681 D23 0.01724 -0.00001 0.00182 -0.00242 -0.00106 0.01619 D24 3.13408 0.00041 0.00285 -0.00073 0.00152 3.13561 D25 -3.09192 -0.00033 0.00548 -0.00643 0.00093 -3.09099 D26 0.02492 0.00009 0.00652 -0.00474 0.00351 0.02843 D27 -0.66380 -0.00332 -0.02139 -0.00389 -0.02196 -0.68576 D28 1.36828 0.00040 -0.00205 0.00497 0.00763 1.37590 D29 -2.76673 -0.00193 -0.00715 -0.00418 -0.00856 -2.77529 D30 2.44415 -0.00284 -0.02510 0.00086 -0.02324 2.42091 D31 -1.80696 0.00087 -0.00576 0.00972 0.00635 -1.80062 D32 0.34121 -0.00146 -0.01087 0.00057 -0.00984 0.33137 D33 0.01341 -0.00016 -0.00072 0.00043 0.00037 0.01378 D34 3.13880 0.00025 0.00148 -0.00079 0.00084 3.13964 D35 -3.10326 -0.00059 -0.00169 -0.00144 -0.00231 -3.10557 D36 0.02213 -0.00018 0.00050 -0.00266 -0.00184 0.02028 D37 2.04230 -0.01582 -0.10823 -0.04384 -0.14708 1.89522 D38 -0.18297 0.00400 0.08261 -0.05175 0.02158 -0.16138 D39 0.77129 -0.00517 -0.06792 0.02867 -0.02197 0.74932 D40 -1.29250 -0.00981 -0.09795 0.01415 -0.06946 -1.36197 D41 2.92582 -0.00572 -0.06384 0.01675 -0.03413 2.89169 D42 -1.59354 0.00844 0.07434 0.02924 0.09803 -1.49551 D43 2.62585 0.00380 0.04431 0.01472 0.05054 2.67639 D44 0.56099 0.00788 0.07842 0.01732 0.08587 0.64686 D45 -0.53005 -0.00355 -0.03596 0.02871 -0.01448 -0.54453 D46 1.64785 -0.00306 -0.04047 0.03083 -0.01581 1.63204 D47 -2.68704 -0.00102 -0.00925 0.01852 0.00412 -2.68292 Item Value Threshold Converged? Maximum Force 0.061595 0.000450 NO RMS Force 0.010483 0.000300 NO Maximum Displacement 0.286300 0.001800 NO RMS Displacement 0.056737 0.001200 NO Predicted change in Energy=-3.477028D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.796932 -0.942474 -0.175333 2 6 0 1.592584 -1.434696 0.334236 3 6 0 0.503921 -0.575457 0.566456 4 6 0 0.602002 0.768816 0.235069 5 6 0 1.814874 1.264625 -0.278783 6 6 0 2.908913 0.420120 -0.476103 7 1 0 3.640084 -1.611913 -0.337468 8 1 0 1.506707 -2.497449 0.569892 9 1 0 1.891970 2.319352 -0.544963 10 1 0 3.841683 0.817075 -0.876491 11 16 0 -2.111038 0.769517 -0.156573 12 8 0 -1.892116 -0.696932 0.539511 13 8 0 -2.207724 0.935002 -1.617531 14 6 0 -0.561009 1.667970 0.374889 15 1 0 -0.711442 1.974569 1.422133 16 1 0 -0.472701 2.572117 -0.241586 17 6 0 -0.702640 -1.152998 1.169381 18 1 0 -0.859287 -0.903031 2.221906 19 1 0 -0.779199 -2.239480 1.054440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397282 0.000000 3 C 2.437796 1.406202 0.000000 4 C 2.813301 2.417964 1.387987 0.000000 5 C 2.417938 2.776966 2.412245 1.407455 0.000000 6 C 1.399880 2.414480 2.803941 2.439097 1.396082 7 H 1.088734 2.162139 3.424446 3.902000 3.407243 8 H 2.153599 1.091948 2.167866 3.405743 3.868903 9 H 3.405156 3.867234 3.397330 2.162552 1.090525 10 H 2.163132 3.405111 3.893828 3.425409 2.159980 11 S 5.198022 4.337772 3.028157 2.741162 3.958895 12 O 4.749575 3.567852 2.399266 2.908905 4.273065 13 O 5.536374 4.885407 3.795301 3.369615 4.252316 14 C 4.288698 3.777056 2.490731 1.476693 2.496957 15 H 4.834225 4.256189 2.951597 2.141984 3.127205 16 H 4.800754 4.544395 3.393221 2.152692 2.635132 17 C 3.754941 2.458633 1.467263 2.503677 3.778883 18 H 4.372213 3.139687 2.169367 2.979590 4.254799 19 H 3.997909 2.606093 2.157196 3.410121 4.559106 6 7 8 9 10 6 C 0.000000 7 H 2.164021 0.000000 8 H 3.401837 2.481687 0.000000 9 H 2.155457 4.307412 4.959123 0.000000 10 H 1.089929 2.496232 4.304673 2.483571 0.000000 11 S 5.042230 6.227305 4.928377 4.310094 5.996285 12 O 5.032808 5.675519 3.846399 4.959169 6.097027 13 O 5.267631 6.505551 5.510312 4.458062 6.095767 14 C 3.784399 5.377199 4.654481 2.699544 4.655500 15 H 4.373395 5.907184 5.064133 3.281174 5.230145 16 H 4.015147 5.867734 5.502459 2.397415 4.700765 17 C 4.269149 4.619572 2.654835 4.661351 5.358886 18 H 4.819679 5.224676 3.296853 5.060507 5.887100 19 H 4.797728 4.675607 2.350894 5.520523 5.867161 11 12 13 14 15 11 S 0.000000 12 O 1.637966 0.000000 13 O 1.473476 2.723169 0.000000 14 C 1.868759 2.718769 2.686755 0.000000 15 H 2.429677 3.051217 3.543884 1.101522 0.000000 16 H 2.437364 3.648497 2.753848 1.097872 1.783822 17 C 2.727233 1.421121 3.793666 2.934133 3.137775 18 H 3.165669 1.984859 4.465191 3.179699 2.990330 19 H 3.506338 1.970581 4.388331 3.972098 4.230602 16 17 18 19 16 H 0.000000 17 C 3.990010 0.000000 18 H 4.277253 1.093083 0.000000 19 H 4.992503 1.095224 1.776369 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.003673 0.358687 0.503451 2 6 0 1.934174 1.237825 0.314542 3 6 0 0.708323 0.780674 -0.200925 4 6 0 0.534334 -0.568891 -0.474621 5 6 0 1.611361 -1.454629 -0.283807 6 6 0 2.840777 -0.996711 0.193572 7 1 0 3.954418 0.723787 0.888322 8 1 0 2.062694 2.295145 0.555183 9 1 0 1.474786 -2.516157 -0.492975 10 1 0 3.665886 -1.693964 0.338413 11 16 0 -2.139140 -0.224953 0.023587 12 8 0 -1.618831 1.328028 0.002148 13 8 0 -2.313449 -0.973932 1.280480 14 6 0 -0.775138 -1.086638 -0.919417 15 1 0 -0.947731 -0.884892 -1.988465 16 1 0 -0.883067 -2.165758 -0.748617 17 6 0 -0.343845 1.775435 -0.438107 18 1 0 -0.511432 2.030740 -1.487661 19 1 0 -0.213022 2.703069 0.129254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9960111 0.7587323 0.6253237 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7653035885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.007445 0.000626 0.009594 Ang= -1.39 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) = -0.692780293313E-01 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 0.9980 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 -0.003947694 -0.002352321 0.001913465 2 6 0.009441417 -0.001400862 -0.000490656 3 6 0.020390953 -0.012670027 -0.000772287 4 6 0.004699981 0.014440550 -0.006065232 5 6 0.004477889 0.001437631 -0.003955220 6 6 -0.002929029 0.003116375 -0.000157593 7 1 -0.000594166 0.000225468 -0.000108870 8 1 -0.000173367 0.000969747 -0.000545178 9 1 0.000400132 -0.000519446 0.000589812 10 1 -0.000471914 -0.000014207 0.000507557 11 16 -0.009160991 0.019198951 -0.015394270 12 8 -0.014089048 -0.000568551 -0.007285011 13 8 0.008196986 -0.007475881 0.018314311 14 6 -0.008778988 -0.007909622 0.000289363 15 1 -0.000180621 0.001699304 0.000608580 16 1 0.000456459 0.003612802 -0.000249396 17 6 -0.013594171 -0.004020357 0.002246004 18 1 0.004561809 0.002292683 0.010539528 19 1 0.001294363 -0.010062237 0.000015092 ------------------------------------------------------------------- Cartesian Forces: Max 0.020390953 RMS 0.007281042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022884859 RMS 0.004866045 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= -2.31D-02 DEPred=-3.48D-02 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 1.4270D+00 1.5742D+00 Trust test= 6.64D-01 RLast= 5.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01010 0.01458 0.01530 0.01847 0.01857 Eigenvalues --- 0.02084 0.02091 0.02101 0.02115 0.02117 Eigenvalues --- 0.02127 0.04796 0.05612 0.06285 0.07159 Eigenvalues --- 0.07308 0.09303 0.09866 0.11641 0.11988 Eigenvalues --- 0.13638 0.15996 0.15998 0.16000 0.16016 Eigenvalues --- 0.16888 0.20168 0.21235 0.21999 0.22706 Eigenvalues --- 0.23688 0.24483 0.25510 0.31788 0.32376 Eigenvalues --- 0.32576 0.32846 0.33380 0.34887 0.34913 Eigenvalues --- 0.34987 0.35028 0.39632 0.40942 0.41630 Eigenvalues --- 0.42653 0.44297 0.45806 0.46430 0.48394 Eigenvalues --- 0.78093 RFO step: Lambda=-8.40659119D-03 EMin= 1.01001456D-02 Quartic linear search produced a step of -0.13546. Iteration 1 RMS(Cart)= 0.04071470 RMS(Int)= 0.00256360 Iteration 2 RMS(Cart)= 0.00225450 RMS(Int)= 0.00077510 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00077510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64048 -0.00370 -0.00170 -0.00476 -0.00645 2.63403 R2 2.64539 0.00324 -0.00034 0.00606 0.00574 2.65113 R3 2.05741 -0.00058 0.00008 -0.00147 -0.00138 2.05603 R4 2.65734 0.00353 -0.00116 0.00694 0.00576 2.66309 R5 2.06348 -0.00105 -0.00035 -0.00191 -0.00225 2.06123 R6 2.62292 0.01654 0.01038 0.01829 0.02893 2.65185 R7 2.77273 0.02288 0.01304 0.03918 0.05226 2.82499 R8 2.65970 0.00217 -0.00046 0.00403 0.00356 2.66327 R9 2.79055 0.00722 0.00306 0.01039 0.01374 2.80429 R10 2.63821 -0.00302 -0.00125 -0.00435 -0.00557 2.63264 R11 2.06079 -0.00062 -0.00026 -0.00114 -0.00141 2.05939 R12 2.05967 -0.00060 0.00020 -0.00151 -0.00131 2.05836 R13 3.09531 0.00759 -0.00668 0.02681 0.01968 3.11499 R14 2.78447 -0.01954 -0.01916 -0.03136 -0.05051 2.73395 R15 3.53144 -0.00254 -0.00021 -0.01194 -0.01176 3.51968 R16 2.68553 0.01844 0.04305 0.00315 0.04560 2.73113 R17 2.08158 0.00108 -0.00336 0.00620 0.00284 2.08442 R18 2.07468 0.00315 -0.00413 0.01178 0.00765 2.08233 R19 2.06563 0.01002 0.00666 0.01658 0.02324 2.08887 R20 2.06967 0.00989 0.00282 0.02019 0.02301 2.09268 A1 2.08310 0.00286 0.00093 0.00664 0.00761 2.09071 A2 2.10042 -0.00155 -0.00043 -0.00380 -0.00425 2.09617 A3 2.09966 -0.00131 -0.00050 -0.00284 -0.00337 2.09630 A4 2.10861 -0.00145 0.00110 -0.00820 -0.00719 2.10142 A5 2.08213 0.00087 0.00022 0.00435 0.00451 2.08664 A6 2.09229 0.00058 -0.00133 0.00422 0.00283 2.09511 A7 2.09169 -0.00165 -0.00187 0.00113 -0.00075 2.09094 A8 2.05327 0.00855 -0.00344 0.03742 0.03400 2.08727 A9 2.13819 -0.00690 0.00531 -0.03855 -0.03326 2.10493 A10 2.08202 -0.00111 -0.00152 0.00298 0.00132 2.08334 A11 2.10768 0.00105 0.00350 -0.01368 -0.00990 2.09778 A12 2.09297 0.00004 -0.00198 0.01110 0.00890 2.10187 A13 2.11042 -0.00145 0.00072 -0.00856 -0.00784 2.10259 A14 2.08374 0.00102 -0.00085 0.00603 0.00512 2.08887 A15 2.08881 0.00043 0.00012 0.00285 0.00291 2.09172 A16 2.08949 0.00281 0.00062 0.00679 0.00746 2.09695 A17 2.09658 -0.00124 -0.00052 -0.00233 -0.00290 2.09368 A18 2.09701 -0.00157 -0.00011 -0.00430 -0.00446 2.09255 A19 2.13020 -0.00446 -0.00062 -0.06314 -0.06740 2.06279 A20 1.77084 0.00328 0.02678 -0.07590 -0.05056 1.72029 A21 1.85710 -0.00472 -0.00133 -0.04363 -0.04913 1.80796 A22 2.19881 -0.00204 -0.02079 0.05682 0.03573 2.23454 A23 1.91090 0.00523 -0.01122 0.04707 0.03531 1.94621 A24 1.94664 0.00150 -0.00168 0.01477 0.01246 1.95910 A25 1.96594 -0.00367 0.00432 -0.02065 -0.01597 1.94996 A26 1.86599 -0.00161 0.00298 0.00349 0.00687 1.87286 A27 1.87860 -0.00089 0.00548 -0.02617 -0.02132 1.85728 A28 1.89189 -0.00059 0.00021 -0.01914 -0.01885 1.87304 A29 1.96041 0.00039 -0.00447 -0.00639 -0.01003 1.95038 A30 2.00811 -0.00465 0.00003 -0.03678 -0.03754 1.97057 A31 1.98759 -0.00134 0.00370 -0.00620 -0.00229 1.98530 A32 1.80641 0.00296 0.00420 0.02759 0.03110 1.83751 A33 1.78578 0.00300 0.00070 0.02073 0.02127 1.80705 A34 1.89430 0.00090 -0.00404 0.01068 0.00612 1.90042 D1 -0.01737 -0.00007 -0.00050 0.00941 0.00905 -0.00833 D2 -3.14005 -0.00044 0.00052 -0.01340 -0.01253 3.13060 D3 3.12473 0.00011 -0.00068 0.01311 0.01238 3.13711 D4 0.00205 -0.00025 0.00033 -0.00969 -0.00919 -0.00714 D5 -0.01307 -0.00008 0.00015 0.00201 0.00202 -0.01105 D6 -3.13893 -0.00013 0.00021 -0.00991 -0.00980 3.13446 D7 3.12801 -0.00027 0.00033 -0.00170 -0.00132 3.12669 D8 0.00215 -0.00032 0.00039 -0.01361 -0.01314 -0.01099 D9 0.04755 -0.00010 0.00054 -0.01957 -0.01880 0.02875 D10 -3.08597 -0.00064 0.00057 -0.01860 -0.01728 -3.10324 D11 -3.11306 0.00027 -0.00046 0.00336 0.00290 -3.11016 D12 0.03660 -0.00027 -0.00043 0.00433 0.00442 0.04103 D13 -0.04633 0.00019 -0.00036 0.01749 0.01676 -0.02957 D14 3.06055 -0.00056 -0.00019 0.03075 0.03007 3.09063 D15 3.08678 0.00083 -0.00043 0.01685 0.01554 3.10233 D16 -0.08952 0.00008 -0.00027 0.03010 0.02886 -0.06066 D17 -2.38281 -0.00225 0.00215 -0.02028 -0.01890 -2.40171 D18 1.83969 -0.00311 -0.00003 -0.02549 -0.02582 1.81388 D19 -0.36308 0.00097 0.00235 -0.00226 -0.00012 -0.36321 D20 0.76709 -0.00283 0.00222 -0.01949 -0.01753 0.74956 D21 -1.29360 -0.00369 0.00004 -0.02470 -0.02445 -1.31804 D22 2.78681 0.00039 0.00242 -0.00147 0.00125 2.78806 D23 0.01619 -0.00024 0.00014 -0.00628 -0.00577 0.01042 D24 3.13561 0.00003 -0.00021 0.01102 0.01097 -3.13660 D25 -3.09099 0.00048 -0.00013 -0.01892 -0.01873 -3.10973 D26 0.02843 0.00076 -0.00048 -0.00162 -0.00199 0.02643 D27 -0.68576 -0.00014 0.00297 -0.06470 -0.06328 -0.74904 D28 1.37590 0.00212 -0.00103 -0.02139 -0.02280 1.35311 D29 -2.77529 -0.00022 0.00116 -0.05047 -0.04975 -2.82504 D30 2.42091 -0.00092 0.00315 -0.05153 -0.04998 2.37093 D31 -1.80062 0.00134 -0.00086 -0.00821 -0.00949 -1.81011 D32 0.33137 -0.00099 0.00133 -0.03730 -0.03644 0.29493 D33 0.01378 0.00015 -0.00005 -0.00366 -0.00379 0.00999 D34 3.13964 0.00021 -0.00011 0.00827 0.00803 -3.13551 D35 -3.10557 -0.00013 0.00031 -0.02105 -0.02059 -3.12616 D36 0.02028 -0.00008 0.00025 -0.00912 -0.00876 0.01152 D37 1.89522 -0.00525 0.01992 -0.14802 -0.12527 1.76996 D38 -0.16138 0.00073 -0.00292 0.00617 0.00266 -0.15873 D39 0.74932 0.00137 0.00298 0.03460 0.03830 0.78762 D40 -1.36197 -0.00244 0.00941 -0.01192 -0.00245 -1.36442 D41 2.89169 -0.00050 0.00462 0.02152 0.02634 2.91803 D42 -1.49551 0.00708 -0.01328 0.16993 0.15624 -1.33927 D43 2.67639 0.00327 -0.00685 0.12341 0.11548 2.79187 D44 0.64686 0.00521 -0.01163 0.15684 0.14428 0.79114 D45 -0.54453 -0.00066 0.00196 -0.01873 -0.01555 -0.56008 D46 1.63204 -0.00416 0.00214 -0.04911 -0.04685 1.58519 D47 -2.68292 -0.00113 -0.00056 -0.02094 -0.02081 -2.70373 Item Value Threshold Converged? Maximum Force 0.022885 0.000450 NO RMS Force 0.004866 0.000300 NO Maximum Displacement 0.269816 0.001800 NO RMS Displacement 0.040655 0.001200 NO Predicted change in Energy=-4.959883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.803283 -0.938841 -0.181261 2 6 0 1.616717 -1.447698 0.344088 3 6 0 0.513769 -0.599280 0.566969 4 6 0 0.598761 0.759290 0.225925 5 6 0 1.803048 1.264943 -0.303459 6 6 0 2.896601 0.424352 -0.499331 7 1 0 3.653166 -1.597494 -0.347465 8 1 0 1.544919 -2.510129 0.580381 9 1 0 1.876256 2.320161 -0.565711 10 1 0 3.824687 0.826247 -0.903772 11 16 0 -2.145052 0.821461 -0.181067 12 8 0 -1.919269 -0.652739 0.521010 13 8 0 -2.064944 0.911287 -1.622797 14 6 0 -0.578371 1.646650 0.396523 15 1 0 -0.730915 1.940426 1.448707 16 1 0 -0.479355 2.573181 -0.191664 17 6 0 -0.733109 -1.154264 1.176942 18 1 0 -0.850528 -0.879613 2.241203 19 1 0 -0.827150 -2.253207 1.077861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393867 0.000000 3 C 2.432493 1.409249 0.000000 4 C 2.812360 2.433309 1.403298 0.000000 5 C 2.423235 2.795078 2.428006 1.409341 0.000000 6 C 1.402916 2.419510 2.804051 2.432745 1.393132 7 H 1.088002 2.155878 3.418835 3.900333 3.408581 8 H 2.152330 1.090757 2.171358 3.421981 3.885741 9 H 3.410026 3.884824 3.415036 2.166795 1.089780 10 H 2.163521 3.406334 3.893248 3.418669 2.154032 11 S 5.252113 4.424452 3.106025 2.774530 3.974815 12 O 4.783047 3.628562 2.434060 2.901961 4.267658 13 O 5.403761 4.794588 3.704949 3.245951 4.102084 14 C 4.295833 3.794226 2.503202 1.483965 2.511340 15 H 4.841232 4.267428 2.962567 2.158313 3.153938 16 H 4.807299 4.565963 3.409740 2.151027 2.633125 17 C 3.794363 2.510265 1.494918 2.517935 3.804766 18 H 4.384310 3.163710 2.177832 2.974523 4.256277 19 H 4.061156 2.675771 2.189646 3.440080 4.604711 6 7 8 9 10 6 C 0.000000 7 H 2.164097 0.000000 8 H 3.406465 2.477601 0.000000 9 H 2.153973 4.307327 4.975442 0.000000 10 H 1.089237 2.492673 4.304819 2.478396 0.000000 11 S 5.067272 6.284772 5.029432 4.308709 6.013328 12 O 5.039228 5.718290 3.931161 4.942177 6.100036 13 O 5.110402 6.373165 5.439779 4.316876 5.933969 14 C 3.791041 5.383669 4.671293 2.721159 4.663770 15 H 4.387733 5.912975 5.073544 3.316537 5.246814 16 H 4.013627 5.873375 5.525739 2.398507 4.699325 17 C 4.298454 4.664727 2.717291 4.681587 5.387513 18 H 4.822014 5.244026 3.339922 5.054965 5.887144 19 H 4.850069 4.747077 2.437253 5.561063 5.920261 11 12 13 14 15 11 S 0.000000 12 O 1.648380 0.000000 13 O 1.446745 2.657688 0.000000 14 C 1.862535 2.664712 2.613104 0.000000 15 H 2.430644 2.999552 3.503270 1.103026 0.000000 16 H 2.417268 3.603862 2.706313 1.101920 1.776085 17 C 2.782312 1.445251 3.725429 2.911720 3.106600 18 H 3.230610 2.037828 4.428614 3.139892 2.931720 19 H 3.574262 2.016012 4.340473 3.966736 4.211098 16 17 18 19 16 H 0.000000 17 C 3.978859 0.000000 18 H 4.240094 1.105382 0.000000 19 H 5.002667 1.107401 1.800186 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.014740 0.343234 0.482506 2 6 0 1.968620 1.246954 0.304209 3 6 0 0.724587 0.808937 -0.192283 4 6 0 0.526720 -0.550979 -0.476401 5 6 0 1.590728 -1.457034 -0.294214 6 6 0 2.824721 -1.012355 0.175189 7 1 0 3.974468 0.687470 0.862208 8 1 0 2.117315 2.298234 0.554106 9 1 0 1.444159 -2.513528 -0.517725 10 1 0 3.642352 -1.719817 0.307149 11 16 0 -2.183958 -0.256526 0.036962 12 8 0 -1.648855 1.302547 0.026284 13 8 0 -2.162301 -0.977942 1.290820 14 6 0 -0.799172 -1.031770 -0.937922 15 1 0 -0.979041 -0.803381 -2.001948 16 1 0 -0.903484 -2.121746 -0.814227 17 6 0 -0.369091 1.801609 -0.423040 18 1 0 -0.510406 2.045343 -1.491916 19 1 0 -0.243904 2.743421 0.145868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9908801 0.7598052 0.6263100 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7095643939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.005533 -0.005548 -0.001224 Ang= -0.91 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) = -0.735204772997E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-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 -0.001140859 0.000882541 0.000283745 2 6 -0.001695041 0.001821921 0.000429483 3 6 0.006166259 -0.005703832 0.001441405 4 6 -0.000892831 0.002051212 -0.001417706 5 6 -0.001106012 0.000200223 -0.000309830 6 6 -0.000563124 -0.000468410 0.000553508 7 1 0.000108053 0.000184915 -0.000094408 8 1 -0.000501325 0.001004998 0.000186178 9 1 -0.000181327 -0.000588970 0.000019551 10 1 -0.000007842 -0.000274653 -0.000100646 11 16 0.011726753 0.004972008 0.007913041 12 8 -0.004250188 -0.010899098 0.005584946 13 8 -0.000941176 -0.003637840 -0.008665508 14 6 -0.005387078 -0.000579712 0.002106174 15 1 0.001637212 -0.000129738 0.000218540 16 1 0.001329584 0.002836059 0.000368623 17 6 -0.005126182 0.007060937 -0.008063244 18 1 0.001364128 0.001023270 0.001027573 19 1 -0.000539005 0.000244172 -0.001481425 ------------------------------------------------------------------- Cartesian Forces: Max 0.011726753 RMS 0.003671750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008638165 RMS 0.002162644 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= -4.24D-03 DEPred=-4.96D-03 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 2.4000D+00 1.0657D+00 Trust test= 8.55D-01 RLast= 3.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00974 0.01424 0.01550 0.01830 0.01848 Eigenvalues --- 0.02084 0.02096 0.02101 0.02115 0.02117 Eigenvalues --- 0.02127 0.04524 0.05939 0.06294 0.07224 Eigenvalues --- 0.07574 0.09786 0.10633 0.11655 0.11884 Eigenvalues --- 0.14175 0.15997 0.16000 0.16001 0.16017 Eigenvalues --- 0.16158 0.19956 0.21303 0.22000 0.22714 Eigenvalues --- 0.23705 0.24572 0.26942 0.31782 0.32355 Eigenvalues --- 0.32559 0.32788 0.33347 0.34881 0.34913 Eigenvalues --- 0.34987 0.35016 0.38953 0.40306 0.41686 Eigenvalues --- 0.44127 0.45307 0.45809 0.46771 0.51124 Eigenvalues --- 0.77348 RFO step: Lambda=-2.86115512D-03 EMin= 9.73670493D-03 Quartic linear search produced a step of -0.09137. Iteration 1 RMS(Cart)= 0.03284096 RMS(Int)= 0.00096110 Iteration 2 RMS(Cart)= 0.00100488 RMS(Int)= 0.00039446 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00039446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63403 -0.00087 0.00059 -0.00394 -0.00336 2.63067 R2 2.65113 -0.00096 -0.00052 -0.00037 -0.00090 2.65022 R3 2.05603 -0.00001 0.00013 -0.00047 -0.00034 2.05569 R4 2.66309 -0.00436 -0.00053 -0.00896 -0.00948 2.65362 R5 2.06123 -0.00091 0.00021 -0.00342 -0.00322 2.05801 R6 2.65185 0.00150 -0.00264 0.01147 0.00853 2.66038 R7 2.82499 0.00030 -0.00477 0.01457 0.00965 2.83463 R8 2.66327 -0.00175 -0.00033 -0.00393 -0.00426 2.65901 R9 2.80429 -0.00156 -0.00126 -0.00264 -0.00407 2.80022 R10 2.63264 -0.00070 0.00051 -0.00337 -0.00287 2.62977 R11 2.05939 -0.00059 0.00013 -0.00213 -0.00200 2.05739 R12 2.05836 -0.00007 0.00012 -0.00069 -0.00057 2.05779 R13 3.11499 0.00268 -0.00180 -0.00499 -0.00643 3.10855 R14 2.73395 0.00836 0.00462 0.01090 0.01552 2.74947 R15 3.51968 -0.00341 0.00107 -0.01785 -0.01680 3.50288 R16 2.73113 -0.00593 -0.00417 0.00069 -0.00322 2.72791 R17 2.08442 -0.00005 -0.00026 0.00141 0.00115 2.08557 R18 2.08233 0.00231 -0.00070 0.00935 0.00866 2.09098 R19 2.08887 0.00110 -0.00212 0.00976 0.00764 2.09651 R20 2.09268 -0.00006 -0.00210 0.00689 0.00479 2.09748 A1 2.09071 0.00038 -0.00070 0.00445 0.00372 2.09443 A2 2.09617 0.00005 0.00039 -0.00102 -0.00062 2.09555 A3 2.09630 -0.00043 0.00031 -0.00344 -0.00312 2.09317 A4 2.10142 -0.00013 0.00066 -0.00340 -0.00275 2.09867 A5 2.08664 0.00075 -0.00041 0.00625 0.00585 2.09249 A6 2.09511 -0.00061 -0.00026 -0.00286 -0.00311 2.09200 A7 2.09094 0.00046 0.00007 -0.00021 -0.00017 2.09078 A8 2.08727 0.00084 -0.00311 0.01299 0.00985 2.09712 A9 2.10493 -0.00130 0.00304 -0.01279 -0.00969 2.09524 A10 2.08334 -0.00013 -0.00012 0.00322 0.00311 2.08645 A11 2.09778 0.00108 0.00090 -0.00693 -0.00608 2.09169 A12 2.10187 -0.00095 -0.00081 0.00371 0.00295 2.10482 A13 2.10259 -0.00059 0.00072 -0.00597 -0.00528 2.09731 A14 2.08887 0.00020 -0.00047 0.00269 0.00223 2.09110 A15 2.09172 0.00040 -0.00027 0.00331 0.00306 2.09478 A16 2.09695 0.00005 -0.00068 0.00237 0.00165 2.09860 A17 2.09368 -0.00027 0.00026 -0.00238 -0.00209 2.09159 A18 2.09255 0.00023 0.00041 0.00001 0.00044 2.09299 A19 2.06279 -0.00390 0.00616 -0.05132 -0.04440 2.01840 A20 1.72029 0.00680 0.00462 0.03034 0.03431 1.75459 A21 1.80796 0.00371 0.00449 0.01533 0.02098 1.82895 A22 2.23454 -0.00864 -0.00326 -0.05402 -0.05767 2.17687 A23 1.94621 -0.00380 -0.00323 -0.02422 -0.02800 1.91821 A24 1.95910 0.00100 -0.00114 -0.00077 -0.00112 1.95798 A25 1.94996 -0.00073 0.00146 -0.00168 -0.00039 1.94958 A26 1.87286 0.00141 -0.00063 0.01874 0.01767 1.89052 A27 1.85728 0.00330 0.00195 0.01905 0.02166 1.87894 A28 1.87304 -0.00089 0.00172 -0.00888 -0.00744 1.86560 A29 1.95038 0.00539 0.00092 0.03456 0.03534 1.98572 A30 1.97057 -0.00328 0.00343 -0.02710 -0.02335 1.94722 A31 1.98530 -0.00031 0.00021 -0.00914 -0.00935 1.97594 A32 1.83751 0.00033 -0.00284 0.00932 0.00635 1.84387 A33 1.80705 -0.00351 -0.00194 -0.01274 -0.01414 1.79291 A34 1.90042 0.00146 -0.00056 0.00794 0.00723 1.90765 D1 -0.00833 -0.00005 -0.00083 0.00047 -0.00046 -0.00878 D2 3.13060 -0.00040 0.00114 -0.00594 -0.00493 3.12567 D3 3.13711 0.00021 -0.00113 0.00547 0.00433 3.14145 D4 -0.00714 -0.00013 0.00084 -0.00094 -0.00014 -0.00728 D5 -0.01105 0.00035 -0.00018 0.00654 0.00638 -0.00467 D6 3.13446 0.00023 0.00090 0.00319 0.00418 3.13864 D7 3.12669 0.00009 0.00012 0.00154 0.00160 3.12829 D8 -0.01099 -0.00003 0.00120 -0.00181 -0.00060 -0.01159 D9 0.02875 -0.00064 0.00172 -0.01370 -0.01190 0.01686 D10 -3.10324 -0.00090 0.00158 -0.01185 -0.01057 -3.11381 D11 -3.11016 -0.00030 -0.00026 -0.00727 -0.00743 -3.11760 D12 0.04103 -0.00056 -0.00040 -0.00542 -0.00611 0.03492 D13 -0.02957 0.00101 -0.00153 0.01949 0.01805 -0.01152 D14 3.09063 0.00107 -0.00275 0.01999 0.01697 3.10760 D15 3.10233 0.00129 -0.00142 0.01777 0.01684 3.11916 D16 -0.06066 0.00135 -0.00264 0.01826 0.01575 -0.04491 D17 -2.40171 0.00181 0.00173 0.00114 0.00246 -2.39926 D18 1.81388 -0.00012 0.00236 -0.01639 -0.01398 1.79990 D19 -0.36321 0.00085 0.00001 0.00271 0.00246 -0.36075 D20 0.74956 0.00153 0.00160 0.00294 0.00373 0.75329 D21 -1.31804 -0.00040 0.00223 -0.01460 -0.01270 -1.33074 D22 2.78806 0.00058 -0.00011 0.00450 0.00373 2.79180 D23 0.01042 -0.00073 0.00053 -0.01262 -0.01224 -0.00181 D24 -3.13660 -0.00038 -0.00100 -0.00548 -0.00661 3.13997 D25 -3.10973 -0.00082 0.00171 -0.01298 -0.01103 -3.12076 D26 0.02643 -0.00046 0.00018 -0.00585 -0.00541 0.02103 D27 -0.74904 0.00115 0.00578 -0.03107 -0.02423 -0.77327 D28 1.35311 0.00098 0.00208 -0.02462 -0.02195 1.33115 D29 -2.82504 0.00001 0.00455 -0.03780 -0.03259 -2.85763 D30 2.37093 0.00122 0.00457 -0.03058 -0.02532 2.34561 D31 -1.81011 0.00105 0.00087 -0.02412 -0.02305 -1.83316 D32 0.29493 0.00008 0.00333 -0.03731 -0.03369 0.26125 D33 0.00999 0.00002 0.00035 -0.00051 -0.00004 0.00995 D34 -3.13551 0.00014 -0.00073 0.00283 0.00216 -3.13336 D35 -3.12616 -0.00033 0.00188 -0.00765 -0.00567 -3.13184 D36 0.01152 -0.00021 0.00080 -0.00432 -0.00348 0.00804 D37 1.76996 0.00361 0.01145 -0.05291 -0.04232 1.72763 D38 -0.15873 -0.00368 -0.00024 -0.07170 -0.07131 -0.23003 D39 0.78762 0.00170 -0.00350 0.06393 0.06138 0.84901 D40 -1.36442 0.00190 0.00022 0.06752 0.06874 -1.29567 D41 2.91803 0.00069 -0.00241 0.05984 0.05799 2.97602 D42 -1.33927 0.00213 -0.01428 0.10284 0.08881 -1.25046 D43 2.79187 0.00233 -0.01055 0.10643 0.09617 2.88804 D44 0.79114 0.00112 -0.01318 0.09875 0.08541 0.87655 D45 -0.56008 0.00167 0.00142 0.04228 0.04250 -0.51758 D46 1.58519 0.00100 0.00428 0.03534 0.03906 1.62426 D47 -2.70373 0.00131 0.00190 0.04253 0.04369 -2.66004 Item Value Threshold Converged? Maximum Force 0.008638 0.000450 NO RMS Force 0.002163 0.000300 NO Maximum Displacement 0.188458 0.001800 NO RMS Displacement 0.033076 0.001200 NO Predicted change in Energy=-1.563484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790965 -0.933050 -0.185621 2 6 0 1.608474 -1.442368 0.343745 3 6 0 0.509752 -0.596034 0.563753 4 6 0 0.599465 0.768255 0.228195 5 6 0 1.796740 1.272569 -0.312266 6 6 0 2.884629 0.427864 -0.511160 7 1 0 3.640366 -1.591283 -0.354745 8 1 0 1.532750 -2.502340 0.582003 9 1 0 1.870382 2.326613 -0.574727 10 1 0 3.811795 0.824005 -0.922512 11 16 0 -2.106485 0.811083 -0.193833 12 8 0 -1.955044 -0.656250 0.534139 13 8 0 -1.976092 0.811559 -1.642935 14 6 0 -0.573423 1.653403 0.419525 15 1 0 -0.725072 1.920961 1.479442 16 1 0 -0.465422 2.602289 -0.139308 17 6 0 -0.751252 -1.139713 1.167370 18 1 0 -0.843854 -0.862036 2.237483 19 1 0 -0.846161 -2.240794 1.064534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392092 0.000000 3 C 2.424680 1.404235 0.000000 4 C 2.805058 2.432756 1.407811 0.000000 5 C 2.422659 2.799407 2.432165 1.407088 0.000000 6 C 1.402439 2.420166 2.800687 2.425796 1.391614 7 H 1.087822 2.153753 3.410998 3.892854 3.406231 8 H 2.152910 1.089055 2.163529 3.419501 3.888360 9 H 3.409439 3.888111 3.418964 2.165269 1.088723 10 H 2.161561 3.405067 3.889600 3.412667 2.152686 11 S 5.198757 4.378121 3.065715 2.738998 3.932195 12 O 4.808251 3.654161 2.465709 2.940805 4.302630 13 O 5.281312 4.677199 3.609738 3.183787 4.027092 14 C 4.286612 3.788168 2.500807 1.481810 2.509627 15 H 4.824969 4.248203 2.949329 2.156096 3.160722 16 H 4.806748 4.570956 3.416801 2.152377 2.629724 17 C 3.797446 2.517591 1.500024 2.519292 3.807978 18 H 4.369026 3.152291 2.168957 2.962812 4.246233 19 H 4.062237 2.679972 2.189638 3.441464 4.606975 6 7 8 9 10 6 C 0.000000 7 H 2.161610 0.000000 8 H 3.407150 2.479832 0.000000 9 H 2.153598 4.304782 4.977027 0.000000 10 H 1.088933 2.487040 4.303741 2.479489 0.000000 11 S 5.015852 6.230855 4.982441 4.272866 5.962984 12 O 5.068569 5.742214 3.946523 4.976036 6.129390 13 O 5.005472 6.243211 5.314531 4.269873 5.832564 14 C 3.785003 5.374337 4.661819 2.722854 4.660376 15 H 4.384265 5.895520 5.046657 3.334748 5.249367 16 H 4.011140 5.872815 5.529034 2.391980 4.697903 17 C 4.300511 4.669803 2.723246 4.682231 5.389360 18 H 4.808375 5.230648 3.328582 5.044113 5.873957 19 H 4.850087 4.750278 2.441405 5.561293 5.919282 11 12 13 14 15 11 S 0.000000 12 O 1.644975 0.000000 13 O 1.454956 2.625748 0.000000 14 C 1.853642 2.693790 2.632474 0.000000 15 H 2.437208 3.008063 3.541901 1.103634 0.000000 16 H 2.429913 3.645624 2.783834 1.106501 1.775381 17 C 2.737724 1.443549 3.633938 2.896963 3.076655 18 H 3.210118 2.044131 4.374988 3.115370 2.886833 19 H 3.533533 2.005423 4.233673 3.956664 4.184138 16 17 18 19 16 H 0.000000 17 C 3.973876 0.000000 18 H 4.218280 1.109424 0.000000 19 H 5.004962 1.109937 1.810190 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 2.987494 0.383843 0.474981 2 6 0 1.931459 1.271945 0.290633 3 6 0 0.698415 0.812644 -0.199795 4 6 0 0.525125 -0.554765 -0.486321 5 6 0 1.596400 -1.445845 -0.290768 6 6 0 2.818908 -0.976950 0.180613 7 1 0 3.941493 0.742828 0.854945 8 1 0 2.059747 2.325708 0.533874 9 1 0 1.466707 -2.504451 -0.509517 10 1 0 3.647593 -1.668855 0.323179 11 16 0 -2.148820 -0.296617 0.047987 12 8 0 -1.711824 1.288781 0.009395 13 8 0 -2.048869 -0.945940 1.346173 14 6 0 -0.788572 -1.047671 -0.962771 15 1 0 -0.967011 -0.799736 -2.023288 16 1 0 -0.870603 -2.147345 -0.871494 17 6 0 -0.426878 1.777081 -0.431411 18 1 0 -0.549016 2.010034 -1.509204 19 1 0 -0.316350 2.723278 0.138199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9792115 0.7718086 0.6383054 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 343.3199648753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.005337 -0.003115 -0.007884 Ang= 1.15 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) = -0.754076600677E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 0.001596014 0.001328692 -0.000999390 2 6 -0.002750292 -0.000099840 0.000635626 3 6 -0.001156319 0.000159068 0.000633036 4 6 0.000217335 -0.001283154 -0.000229060 5 6 -0.001807306 0.000667797 0.000734989 6 6 0.001567747 -0.001684342 0.000169035 7 1 0.000404100 -0.000075676 0.000002892 8 1 0.000006278 -0.000182031 0.000273363 9 1 -0.000115136 -0.000101433 -0.000247768 10 1 0.000241059 -0.000121567 -0.000303854 11 16 0.001545349 0.010612909 -0.002465552 12 8 0.004064920 -0.008412597 0.007205153 13 8 0.000331110 -0.002555403 -0.002228167 14 6 -0.003435578 -0.000383437 0.000615283 15 1 0.000651178 -0.000327901 -0.000119877 16 1 -0.000219281 0.000497580 0.001055234 17 6 -0.001763234 0.001199424 -0.003895823 18 1 0.000266521 0.000057612 -0.000574180 19 1 0.000355536 0.000704300 -0.000260942 ------------------------------------------------------------------- Cartesian Forces: Max 0.010612909 RMS 0.002420382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007876372 RMS 0.001196336 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.89D-03 DEPred=-1.56D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 2.4000D+00 7.7865D-01 Trust test= 1.21D+00 RLast= 2.60D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00706 0.01356 0.01548 0.01770 0.01852 Eigenvalues --- 0.02084 0.02097 0.02104 0.02116 0.02117 Eigenvalues --- 0.02127 0.04357 0.05806 0.06246 0.07308 Eigenvalues --- 0.07612 0.09553 0.10584 0.11675 0.12093 Eigenvalues --- 0.15378 0.15996 0.16000 0.16006 0.16015 Eigenvalues --- 0.17194 0.19697 0.21430 0.22000 0.22718 Eigenvalues --- 0.23397 0.24601 0.26581 0.32124 0.32454 Eigenvalues --- 0.32672 0.32826 0.33338 0.34886 0.34919 Eigenvalues --- 0.34989 0.35070 0.39650 0.41422 0.42133 Eigenvalues --- 0.44122 0.45302 0.45819 0.47810 0.53022 Eigenvalues --- 0.77407 RFO step: Lambda=-1.14014857D-03 EMin= 7.06205614D-03 Quartic linear search produced a step of 0.36582. Iteration 1 RMS(Cart)= 0.04081472 RMS(Int)= 0.00172416 Iteration 2 RMS(Cart)= 0.00162234 RMS(Int)= 0.00035412 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00035412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63067 0.00197 -0.00123 0.00503 0.00383 2.63450 R2 2.65022 -0.00097 -0.00033 -0.00092 -0.00120 2.64902 R3 2.05569 0.00036 -0.00012 0.00107 0.00094 2.05663 R4 2.65362 -0.00075 -0.00347 -0.00151 -0.00500 2.64862 R5 2.05801 0.00024 -0.00118 0.00041 -0.00077 2.05724 R6 2.66038 -0.00073 0.00312 -0.00027 0.00272 2.66310 R7 2.83463 -0.00273 0.00353 0.00104 0.00456 2.83919 R8 2.65901 -0.00012 -0.00156 -0.00018 -0.00176 2.65725 R9 2.80022 0.00118 -0.00149 0.00371 0.00216 2.80237 R10 2.62977 0.00212 -0.00105 0.00536 0.00433 2.63410 R11 2.05739 -0.00005 -0.00073 -0.00051 -0.00124 2.05615 R12 2.05779 0.00028 -0.00021 0.00074 0.00053 2.05831 R13 3.10855 0.00788 -0.00235 0.01952 0.01726 3.12582 R14 2.74947 0.00225 0.00568 -0.00235 0.00332 2.75279 R15 3.50288 -0.00230 -0.00615 -0.01977 -0.02595 3.47693 R16 2.72791 -0.00491 -0.00118 -0.02050 -0.02159 2.70632 R17 2.08557 -0.00028 0.00042 0.00005 0.00047 2.08604 R18 2.09098 -0.00013 0.00317 0.00203 0.00520 2.09618 R19 2.09651 -0.00056 0.00279 0.00167 0.00446 2.10097 R20 2.09748 -0.00070 0.00175 0.00186 0.00362 2.10109 A1 2.09443 -0.00047 0.00136 -0.00011 0.00125 2.09568 A2 2.09555 0.00039 -0.00023 0.00130 0.00107 2.09662 A3 2.09317 0.00008 -0.00114 -0.00117 -0.00231 2.09086 A4 2.09867 0.00022 -0.00101 -0.00129 -0.00237 2.09631 A5 2.09249 -0.00006 0.00214 0.00127 0.00344 2.09593 A6 2.09200 -0.00017 -0.00114 0.00005 -0.00106 2.09095 A7 2.09078 0.00060 -0.00006 0.00204 0.00199 2.09277 A8 2.09712 -0.00111 0.00360 0.00532 0.00913 2.10625 A9 2.09524 0.00052 -0.00355 -0.00740 -0.01117 2.08407 A10 2.08645 -0.00043 0.00114 0.00038 0.00157 2.08802 A11 2.09169 0.00073 -0.00222 -0.00836 -0.01092 2.08077 A12 2.10482 -0.00030 0.00108 0.00802 0.00937 2.11419 A13 2.09731 0.00042 -0.00193 -0.00115 -0.00316 2.09415 A14 2.09110 -0.00023 0.00082 0.00074 0.00159 2.09269 A15 2.09478 -0.00019 0.00112 0.00042 0.00156 2.09634 A16 2.09860 -0.00034 0.00061 0.00018 0.00078 2.09938 A17 2.09159 -0.00003 -0.00076 -0.00160 -0.00236 2.08923 A18 2.09299 0.00037 0.00016 0.00141 0.00157 2.09456 A19 2.01840 -0.00190 -0.01624 -0.03858 -0.05419 1.96421 A20 1.75459 -0.00076 0.01255 -0.02475 -0.01399 1.74060 A21 1.82895 0.00228 0.00768 0.01023 0.01773 1.84668 A22 2.17687 -0.00053 -0.02110 0.00772 -0.01458 2.16229 A23 1.91821 -0.00099 -0.01024 -0.00484 -0.01626 1.90195 A24 1.95798 0.00010 -0.00041 -0.00406 -0.00380 1.95418 A25 1.94958 0.00024 -0.00014 0.00665 0.00669 1.95626 A26 1.89052 0.00081 0.00646 0.00641 0.01284 1.90336 A27 1.87894 0.00032 0.00792 0.00352 0.01210 1.89104 A28 1.86560 -0.00043 -0.00272 -0.00732 -0.01032 1.85528 A29 1.98572 0.00071 0.01293 0.00231 0.01502 2.00074 A30 1.94722 -0.00072 -0.00854 -0.01193 -0.02042 1.92680 A31 1.97594 -0.00014 -0.00342 -0.00654 -0.01015 1.96579 A32 1.84387 0.00005 0.00232 0.00805 0.01021 1.85408 A33 1.79291 -0.00020 -0.00517 0.00707 0.00247 1.79538 A34 1.90765 0.00036 0.00264 0.00357 0.00593 1.91359 D1 -0.00878 0.00001 -0.00017 0.00013 -0.00011 -0.00889 D2 3.12567 0.00013 -0.00180 0.00533 0.00350 3.12917 D3 3.14145 -0.00004 0.00159 -0.00174 -0.00020 3.14125 D4 -0.00728 0.00009 -0.00005 0.00346 0.00341 -0.00387 D5 -0.00467 0.00004 0.00233 0.00181 0.00412 -0.00055 D6 3.13864 0.00013 0.00153 0.00691 0.00849 -3.13606 D7 3.12829 0.00009 0.00059 0.00369 0.00422 3.13252 D8 -0.01159 0.00018 -0.00022 0.00879 0.00859 -0.00300 D9 0.01686 -0.00005 -0.00435 -0.00238 -0.00661 0.01025 D10 -3.11381 0.00012 -0.00387 0.00161 -0.00232 -3.11613 D11 -3.11760 -0.00018 -0.00272 -0.00758 -0.01022 -3.12782 D12 0.03492 0.00000 -0.00223 -0.00360 -0.00593 0.02899 D13 -0.01152 0.00006 0.00660 0.00272 0.00930 -0.00222 D14 3.10760 0.00009 0.00621 0.00474 0.01057 3.11817 D15 3.11916 -0.00012 0.00616 -0.00118 0.00519 3.12435 D16 -0.04491 -0.00010 0.00576 0.00084 0.00646 -0.03845 D17 -2.39926 0.00002 0.00090 -0.00934 -0.00907 -2.40833 D18 1.79990 -0.00003 -0.00511 -0.01273 -0.01779 1.78210 D19 -0.36075 0.00017 0.00090 -0.00317 -0.00260 -0.36335 D20 0.75329 0.00020 0.00137 -0.00540 -0.00488 0.74841 D21 -1.33074 0.00015 -0.00465 -0.00879 -0.01360 -1.34435 D22 2.79180 0.00034 0.00137 0.00077 0.00159 2.79339 D23 -0.00181 -0.00002 -0.00448 -0.00083 -0.00534 -0.00716 D24 3.13997 -0.00017 -0.00242 -0.00836 -0.01086 3.12911 D25 -3.12076 -0.00006 -0.00404 -0.00265 -0.00638 -3.12714 D26 0.02103 -0.00021 -0.00198 -0.01018 -0.01189 0.00914 D27 -0.77327 -0.00042 -0.00886 -0.03425 -0.04249 -0.81576 D28 1.33115 0.00000 -0.00803 -0.03214 -0.03986 1.29129 D29 -2.85763 -0.00032 -0.01192 -0.03971 -0.05108 -2.90871 D30 2.34561 -0.00039 -0.00926 -0.03231 -0.04130 2.30431 D31 -1.83316 0.00002 -0.00843 -0.03020 -0.03867 -1.87183 D32 0.26125 -0.00029 -0.01232 -0.03777 -0.04990 0.21135 D33 0.00995 -0.00003 -0.00001 -0.00145 -0.00137 0.00858 D34 -3.13336 -0.00012 0.00079 -0.00655 -0.00575 -3.13911 D35 -3.13184 0.00011 -0.00208 0.00610 0.00415 -3.12768 D36 0.00804 0.00003 -0.00127 0.00099 -0.00023 0.00781 D37 1.72763 0.00007 -0.01548 -0.08102 -0.09615 1.63148 D38 -0.23003 -0.00141 -0.02609 -0.06307 -0.08872 -0.31875 D39 0.84901 -0.00004 0.02246 0.05600 0.07883 0.92783 D40 -1.29567 -0.00006 0.02515 0.05992 0.08556 -1.21011 D41 2.97602 -0.00014 0.02121 0.06341 0.08466 3.06068 D42 -1.25046 0.00153 0.03249 0.10485 0.13764 -1.11283 D43 2.88804 0.00150 0.03518 0.10877 0.14437 3.03242 D44 0.87655 0.00142 0.03124 0.11226 0.14347 1.02002 D45 -0.51758 0.00082 0.01555 0.04220 0.05734 -0.46024 D46 1.62426 0.00040 0.01429 0.03432 0.04825 1.67250 D47 -2.66004 0.00073 0.01598 0.04420 0.05977 -2.60028 Item Value Threshold Converged? Maximum Force 0.007876 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.233998 0.001800 NO RMS Displacement 0.040783 0.001200 NO Predicted change in Energy=-7.776404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.779521 -0.930501 -0.196192 2 6 0 1.596750 -1.439352 0.338305 3 6 0 0.503097 -0.591172 0.559591 4 6 0 0.595903 0.775714 0.229434 5 6 0 1.789110 1.279260 -0.318267 6 6 0 2.874512 0.429175 -0.523772 7 1 0 3.629017 -1.588783 -0.367842 8 1 0 1.518820 -2.497509 0.581988 9 1 0 1.861580 2.331485 -0.585596 10 1 0 3.799739 0.819292 -0.945843 11 16 0 -2.077179 0.820667 -0.230223 12 8 0 -1.966818 -0.630354 0.556187 13 8 0 -1.852265 0.697204 -1.664165 14 6 0 -0.580465 1.653279 0.441996 15 1 0 -0.741573 1.876128 1.511080 16 1 0 -0.467569 2.632585 -0.066580 17 6 0 -0.766400 -1.119305 1.165203 18 1 0 -0.827815 -0.841567 2.239984 19 1 0 -0.865453 -2.221513 1.057792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394117 0.000000 3 C 2.422489 1.401589 0.000000 4 C 2.803661 2.433119 1.409253 0.000000 5 C 2.424637 2.803381 2.433718 1.406157 0.000000 6 C 1.401803 2.422239 2.799713 2.424762 1.393907 7 H 1.088321 2.156637 3.409799 3.891962 3.407842 8 H 2.156489 1.088646 2.160165 3.419073 3.891979 9 H 3.410983 3.891393 3.420358 2.164863 1.088068 10 H 2.159769 3.406416 3.888906 3.412879 2.155934 11 S 5.162876 4.350709 3.045476 2.712688 3.894387 12 O 4.814966 3.660733 2.470228 2.941315 4.303288 13 O 5.124238 4.524430 3.486077 3.096031 3.925537 14 C 4.286340 3.783568 2.495095 1.482951 2.516500 15 H 4.815604 4.223217 2.922688 2.154616 3.179169 16 H 4.822446 4.583233 3.424456 2.160224 2.643376 17 C 3.802972 2.524019 1.502436 2.514484 3.805842 18 H 4.353818 3.138829 2.158181 2.947012 4.229758 19 H 4.065098 2.681769 2.186126 3.435856 4.603874 6 7 8 9 10 6 C 0.000000 7 H 2.160033 0.000000 8 H 3.409704 2.486140 0.000000 9 H 2.156070 4.305781 4.979952 0.000000 10 H 1.089211 2.482349 4.305581 2.484546 0.000000 11 S 4.975810 6.195568 4.959959 4.233519 5.920329 12 O 5.072217 5.752024 3.954315 4.973207 6.132760 13 O 4.869781 6.078704 5.159032 4.198432 5.698776 14 C 3.790515 5.374620 4.653562 2.734865 4.669884 15 H 4.394356 5.885407 5.010119 3.373396 5.270378 16 H 4.029088 5.890053 5.539337 2.405197 4.719222 17 C 4.301938 4.678710 2.731633 4.677555 5.391132 18 H 4.791697 5.217513 3.316292 5.028419 5.858515 19 H 4.849209 4.757420 2.446901 5.555828 5.918198 11 12 13 14 15 11 S 0.000000 12 O 1.654111 0.000000 13 O 1.456715 2.589497 0.000000 14 C 1.839912 2.673948 2.639597 0.000000 15 H 2.435155 2.948814 3.564503 1.103883 0.000000 16 H 2.429130 3.644497 2.866245 1.109250 1.770965 17 C 2.725591 1.432123 3.533289 2.871380 3.015438 18 H 3.228910 2.043799 4.319687 3.085158 2.815067 19 H 3.518824 1.999099 4.111174 3.933756 4.124497 16 17 18 19 16 H 0.000000 17 C 3.960211 0.000000 18 H 4.185660 1.111784 0.000000 19 H 4.998479 1.111851 1.817484 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 2.963499 0.408935 0.467444 2 6 0 1.898153 1.289053 0.283069 3 6 0 0.672508 0.816747 -0.205985 4 6 0 0.513857 -0.552363 -0.499860 5 6 0 1.590262 -1.435249 -0.302015 6 6 0 2.808326 -0.953039 0.174187 7 1 0 3.915425 0.775419 0.846874 8 1 0 2.014840 2.344793 0.521706 9 1 0 1.468984 -2.495065 -0.516435 10 1 0 3.643076 -1.636204 0.325378 11 16 0 -2.129067 -0.343976 0.074775 12 8 0 -1.749908 1.263291 -0.020169 13 8 0 -1.903017 -0.893434 1.404819 14 6 0 -0.798540 -1.040631 -0.988074 15 1 0 -0.984136 -0.747921 -2.036136 16 1 0 -0.869861 -2.147138 -0.956574 17 6 0 -0.473811 1.759260 -0.440368 18 1 0 -0.571154 1.989144 -1.523762 19 1 0 -0.374233 2.705459 0.134961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9732614 0.7843569 0.6523955 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 344.2433328643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.004061 -0.005054 -0.006105 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) = -0.762975246814E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001182028 0.001225094 -0.000713035 2 6 -0.001613394 -0.000009645 0.000453246 3 6 -0.002630842 0.002074450 0.000180190 4 6 0.001837013 -0.001090662 -0.000180117 5 6 -0.001772027 -0.000506956 0.000796826 6 6 0.000643792 -0.001453407 0.000055534 7 1 -0.000001513 -0.000141581 0.000104340 8 1 0.000296163 -0.000418715 -0.000065079 9 1 0.000081543 0.000018127 -0.000086189 10 1 -0.000033105 0.000139740 -0.000047609 11 16 -0.000334073 0.006245325 -0.004279628 12 8 -0.000488691 -0.005113936 0.005647289 13 8 -0.000326659 -0.000362325 -0.002162220 14 6 -0.000497051 0.003206788 -0.000457602 15 1 0.000197709 -0.000389590 0.000196895 16 1 -0.000045281 -0.001075664 0.001240233 17 6 0.004218236 -0.002685913 -0.000106813 18 1 -0.000867769 -0.000668985 -0.000977359 19 1 0.000153923 0.001007855 0.000401097 ------------------------------------------------------------------- Cartesian Forces: Max 0.006245325 RMS 0.001833583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007920969 RMS 0.001016657 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= -8.90D-04 DEPred=-7.78D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 2.4000D+00 1.0737D+00 Trust test= 1.14D+00 RLast= 3.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00553 0.01316 0.01562 0.01754 0.01853 Eigenvalues --- 0.02084 0.02097 0.02105 0.02116 0.02118 Eigenvalues --- 0.02128 0.04594 0.06186 0.06289 0.07561 Eigenvalues --- 0.07808 0.09416 0.10548 0.11888 0.12192 Eigenvalues --- 0.15224 0.15998 0.15999 0.16005 0.16052 Eigenvalues --- 0.16945 0.20053 0.22000 0.22062 0.22708 Eigenvalues --- 0.23248 0.24666 0.27428 0.32058 0.32433 Eigenvalues --- 0.32771 0.32969 0.33328 0.34886 0.34921 Eigenvalues --- 0.34993 0.35067 0.39615 0.41437 0.42246 Eigenvalues --- 0.44103 0.45295 0.45869 0.47628 0.51054 Eigenvalues --- 0.72693 RFO step: Lambda=-4.32925103D-04 EMin= 5.52578485D-03 Quartic linear search produced a step of 0.27601. Iteration 1 RMS(Cart)= 0.02100189 RMS(Int)= 0.00051053 Iteration 2 RMS(Cart)= 0.00047268 RMS(Int)= 0.00020118 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00020118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63450 0.00091 0.00106 0.00203 0.00310 2.63760 R2 2.64902 -0.00121 -0.00033 -0.00297 -0.00327 2.64576 R3 2.05663 0.00007 0.00026 0.00012 0.00038 2.05701 R4 2.64862 0.00002 -0.00138 -0.00010 -0.00150 2.64712 R5 2.05724 0.00037 -0.00021 0.00097 0.00075 2.05800 R6 2.66310 -0.00033 0.00075 -0.00006 0.00071 2.66381 R7 2.83919 -0.00183 0.00126 -0.00153 -0.00021 2.83898 R8 2.65725 -0.00113 -0.00049 -0.00337 -0.00387 2.65338 R9 2.80237 0.00120 0.00060 0.00265 0.00326 2.80563 R10 2.63410 0.00078 0.00120 0.00140 0.00262 2.63672 R11 2.05615 0.00004 -0.00034 -0.00006 -0.00040 2.05575 R12 2.05831 0.00004 0.00015 0.00002 0.00016 2.05847 R13 3.12582 0.00792 0.00477 0.01332 0.01801 3.14383 R14 2.75279 0.00211 0.00092 0.00587 0.00679 2.75958 R15 3.47693 0.00099 -0.00716 0.00314 -0.00401 3.47292 R16 2.70632 0.00083 -0.00596 0.00742 0.00141 2.70773 R17 2.08604 0.00008 0.00013 0.00056 0.00069 2.08673 R18 2.09618 -0.00152 0.00143 -0.00470 -0.00327 2.09291 R19 2.10097 -0.00106 0.00123 -0.00234 -0.00111 2.09986 R20 2.10109 -0.00105 0.00100 -0.00250 -0.00150 2.09959 A1 2.09568 -0.00039 0.00034 -0.00112 -0.00076 2.09492 A2 2.09662 0.00004 0.00029 -0.00057 -0.00029 2.09633 A3 2.09086 0.00035 -0.00064 0.00170 0.00105 2.09191 A4 2.09631 0.00026 -0.00065 0.00145 0.00075 2.09706 A5 2.09593 -0.00050 0.00095 -0.00324 -0.00227 2.09365 A6 2.09095 0.00024 -0.00029 0.00180 0.00153 2.09247 A7 2.09277 -0.00011 0.00055 -0.00142 -0.00085 2.09191 A8 2.10625 -0.00174 0.00252 -0.00683 -0.00415 2.10210 A9 2.08407 0.00185 -0.00308 0.00827 0.00501 2.08908 A10 2.08802 -0.00021 0.00043 -0.00012 0.00035 2.08837 A11 2.08077 0.00059 -0.00301 -0.00036 -0.00363 2.07714 A12 2.11419 -0.00038 0.00259 0.00033 0.00311 2.11730 A13 2.09415 0.00061 -0.00087 0.00184 0.00092 2.09507 A14 2.09269 -0.00020 0.00044 -0.00007 0.00039 2.09308 A15 2.09634 -0.00041 0.00043 -0.00179 -0.00134 2.09500 A16 2.09938 -0.00016 0.00022 -0.00066 -0.00043 2.09895 A17 2.08923 0.00023 -0.00065 0.00146 0.00079 2.09002 A18 2.09456 -0.00007 0.00043 -0.00080 -0.00038 2.09418 A19 1.96421 -0.00007 -0.01496 -0.00008 -0.01465 1.94956 A20 1.74060 -0.00092 -0.00386 -0.00568 -0.01062 1.72999 A21 1.84668 0.00149 0.00489 0.01573 0.02060 1.86728 A22 2.16229 -0.00018 -0.00402 0.00038 -0.00473 2.15756 A23 1.90195 -0.00067 -0.00449 -0.00686 -0.01194 1.89001 A24 1.95418 -0.00035 -0.00105 -0.00602 -0.00691 1.94727 A25 1.95626 0.00047 0.00185 0.00541 0.00746 1.96373 A26 1.90336 0.00061 0.00354 -0.00022 0.00332 1.90668 A27 1.89104 0.00012 0.00334 0.00966 0.01327 1.90431 A28 1.85528 -0.00013 -0.00285 -0.00136 -0.00431 1.85097 A29 2.00074 -0.00083 0.00415 -0.00208 0.00169 2.00243 A30 1.92680 0.00062 -0.00564 0.00548 -0.00005 1.92675 A31 1.96579 0.00065 -0.00280 0.00111 -0.00168 1.96411 A32 1.85408 -0.00042 0.00282 -0.00538 -0.00259 1.85148 A33 1.79538 0.00036 0.00068 0.00412 0.00511 1.80049 A34 1.91359 -0.00048 0.00164 -0.00401 -0.00245 1.91114 D1 -0.00889 0.00003 -0.00003 -0.00224 -0.00230 -0.01120 D2 3.12917 0.00013 0.00097 -0.00146 -0.00049 3.12867 D3 3.14125 -0.00006 -0.00005 -0.00220 -0.00227 3.13898 D4 -0.00387 0.00004 0.00094 -0.00141 -0.00046 -0.00434 D5 -0.00055 -0.00004 0.00114 0.00018 0.00130 0.00075 D6 -3.13606 -0.00003 0.00234 0.00138 0.00373 -3.13233 D7 3.13252 0.00005 0.00117 0.00012 0.00126 3.13378 D8 -0.00300 0.00006 0.00237 0.00132 0.00370 0.00070 D9 0.01025 0.00008 -0.00182 0.00316 0.00140 0.01165 D10 -3.11613 0.00036 -0.00064 0.00170 0.00106 -3.11507 D11 -3.12782 -0.00002 -0.00282 0.00239 -0.00040 -3.12822 D12 0.02899 0.00026 -0.00164 0.00093 -0.00074 0.02825 D13 -0.00222 -0.00018 0.00257 -0.00202 0.00050 -0.00173 D14 3.11817 -0.00013 0.00292 -0.00982 -0.00706 3.11111 D15 3.12435 -0.00048 0.00143 -0.00071 0.00076 3.12510 D16 -0.03845 -0.00043 0.00178 -0.00851 -0.00680 -0.04525 D17 -2.40833 -0.00038 -0.00250 -0.01063 -0.01342 -2.42175 D18 1.78210 0.00028 -0.00491 -0.00627 -0.01118 1.77092 D19 -0.36335 -0.00002 -0.00072 -0.00591 -0.00678 -0.37012 D20 0.74841 -0.00009 -0.00135 -0.01200 -0.01371 0.73469 D21 -1.34435 0.00057 -0.00375 -0.00764 -0.01147 -1.35582 D22 2.79339 0.00027 0.00044 -0.00728 -0.00707 2.78632 D23 -0.00716 0.00017 -0.00148 -0.00003 -0.00150 -0.00866 D24 3.12911 0.00005 -0.00300 -0.00221 -0.00524 3.12387 D25 -3.12714 0.00010 -0.00176 0.00793 0.00632 -3.12082 D26 0.00914 -0.00002 -0.00328 0.00574 0.00258 0.01171 D27 -0.81576 -0.00055 -0.01173 -0.00137 -0.01292 -0.82868 D28 1.29129 -0.00045 -0.01100 -0.01010 -0.02102 1.27027 D29 -2.90871 -0.00054 -0.01410 -0.01228 -0.02620 -2.93492 D30 2.30431 -0.00049 -0.01140 -0.00929 -0.02065 2.28366 D31 -1.87183 -0.00040 -0.01067 -0.01803 -0.02874 -1.90057 D32 0.21135 -0.00049 -0.01377 -0.02020 -0.03392 0.17743 D33 0.00858 -0.00006 -0.00038 0.00095 0.00061 0.00919 D34 -3.13911 -0.00007 -0.00159 -0.00024 -0.00183 -3.14094 D35 -3.12768 0.00006 0.00115 0.00314 0.00435 -3.12333 D36 0.00781 0.00005 -0.00006 0.00195 0.00191 0.00973 D37 1.63148 0.00033 -0.02654 -0.03100 -0.05740 1.57408 D38 -0.31875 -0.00087 -0.02449 -0.04595 -0.07032 -0.38907 D39 0.92783 -0.00029 0.02176 0.02303 0.04466 0.97249 D40 -1.21011 0.00018 0.02362 0.03488 0.05850 -1.15161 D41 3.06068 -0.00005 0.02337 0.03140 0.05459 3.11527 D42 -1.11283 -0.00034 0.03799 0.02012 0.05822 -1.05461 D43 3.03242 0.00013 0.03985 0.03197 0.07205 3.10447 D44 1.02002 -0.00010 0.03960 0.02850 0.06815 1.08817 D45 -0.46024 0.00120 0.01583 0.04575 0.06149 -0.39875 D46 1.67250 0.00115 0.01332 0.04749 0.06061 1.73312 D47 -2.60028 0.00062 0.01650 0.04271 0.05906 -2.54121 Item Value Threshold Converged? Maximum Force 0.007921 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.122891 0.001800 NO RMS Displacement 0.021038 0.001200 NO Predicted change in Energy=-2.757721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.772430 -0.928965 -0.202718 2 6 0 1.587400 -1.434765 0.333953 3 6 0 0.498343 -0.583607 0.561351 4 6 0 0.596120 0.783955 0.233831 5 6 0 1.787459 1.282998 -0.316789 6 6 0 2.870735 0.429288 -0.527822 7 1 0 3.619118 -1.590528 -0.376877 8 1 0 1.508130 -2.493799 0.575163 9 1 0 1.862044 2.334242 -0.586521 10 1 0 3.794785 0.817447 -0.954472 11 16 0 -2.059312 0.823592 -0.257451 12 8 0 -1.973519 -0.610644 0.581182 13 8 0 -1.802767 0.632173 -1.682247 14 6 0 -0.582625 1.661289 0.446203 15 1 0 -0.753245 1.859355 1.519064 16 1 0 -0.465277 2.652673 -0.033369 17 6 0 -0.768361 -1.114340 1.170250 18 1 0 -0.819503 -0.851207 2.248631 19 1 0 -0.869442 -2.214423 1.051718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395759 0.000000 3 C 2.423745 1.400794 0.000000 4 C 2.803747 2.432156 1.409630 0.000000 5 C 2.424038 2.801735 2.432522 1.404107 0.000000 6 C 1.400074 2.421631 2.800089 2.424826 1.395293 7 H 1.088521 2.158105 3.410776 3.892256 3.408186 8 H 2.156909 1.089045 2.160716 3.419349 3.890732 9 H 3.409491 3.889488 3.419230 2.163083 1.087857 10 H 2.158773 3.406618 3.889370 3.412426 2.157020 11 S 5.140057 4.329948 3.031872 2.700786 3.874561 12 O 4.820773 3.663392 2.472089 2.944249 4.305483 13 O 5.055549 4.453148 3.436126 3.073930 3.895866 14 C 4.287996 3.782481 2.494256 1.484674 2.518445 15 H 4.813485 4.211215 2.907189 2.151532 3.187118 16 H 4.831103 4.588633 3.428668 2.165655 2.651633 17 C 3.802184 2.520253 1.502324 2.518375 3.806669 18 H 4.349384 3.130450 2.157602 2.955870 4.234674 19 H 4.060694 2.675654 2.184229 3.436143 4.600422 6 7 8 9 10 6 C 0.000000 7 H 2.159287 0.000000 8 H 3.408476 2.485668 0.000000 9 H 2.156329 4.305239 4.978428 0.000000 10 H 1.089296 2.482503 4.304988 2.484260 0.000000 11 S 4.953175 6.171451 4.942163 4.215137 5.895450 12 O 5.077218 5.758092 3.958306 4.974678 6.137671 13 O 4.818244 6.003434 5.082287 4.186704 5.647705 14 C 3.793712 5.376469 4.653241 2.737844 4.672867 15 H 4.400916 5.883352 4.995469 3.390979 5.280959 16 H 4.039418 5.899579 5.545342 2.413254 4.729124 17 C 4.302239 4.676572 2.727535 4.679529 5.391526 18 H 4.792309 5.209726 3.304010 5.037447 5.859688 19 H 4.844902 4.751557 2.440902 5.552944 5.913717 11 12 13 14 15 11 S 0.000000 12 O 1.663641 0.000000 13 O 1.460308 2.587829 0.000000 14 C 1.837789 2.667299 2.660475 0.000000 15 H 2.436107 2.910255 3.585507 1.104251 0.000000 16 H 2.436534 3.647150 2.930887 1.107520 1.767010 17 C 2.731385 1.432869 3.501005 2.874519 2.994121 18 H 3.259222 2.042060 4.314977 3.101209 2.807812 19 H 3.515573 2.003122 4.055708 3.933200 4.102143 16 17 18 19 16 H 0.000000 17 C 3.966226 0.000000 18 H 4.196448 1.111198 0.000000 19 H 5.002938 1.111058 1.814787 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 2.949684 0.419626 0.469818 2 6 0 1.877662 1.294055 0.284651 3 6 0 0.658075 0.816753 -0.212355 4 6 0 0.510235 -0.552605 -0.512453 5 6 0 1.589519 -1.428151 -0.312250 6 6 0 2.804029 -0.940524 0.171514 7 1 0 3.897849 0.791700 0.853773 8 1 0 1.988527 2.349651 0.528467 9 1 0 1.475128 -2.488504 -0.526722 10 1 0 3.640978 -1.620401 0.325944 11 16 0 -2.115463 -0.369255 0.092805 12 8 0 -1.770080 1.251776 -0.050963 13 8 0 -1.843482 -0.861864 1.440345 14 6 0 -0.802393 -1.045022 -1.001112 15 1 0 -0.994485 -0.725512 -2.040527 16 1 0 -0.866248 -2.150697 -1.003836 17 6 0 -0.489230 1.758002 -0.446277 18 1 0 -0.575119 2.002853 -1.526755 19 1 0 -0.396203 2.696870 0.140513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9615498 0.7894720 0.6589792 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 344.4630780764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002366 -0.002051 -0.002892 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) = -0.766646793738E-01 A.U. after 17 cycles NFock= 16 Conv=0.25D-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 0.000462149 0.000294182 -0.000234825 2 6 -0.000451031 -0.000058416 0.000386130 3 6 -0.002136876 0.001377677 0.000273358 4 6 0.000689087 -0.000694852 -0.000277991 5 6 -0.000776980 -0.000204920 0.000260942 6 6 0.000363349 -0.000526439 -0.000121702 7 1 -0.000154892 -0.000138257 0.000092503 8 1 0.000212597 -0.000219989 -0.000141513 9 1 0.000176604 0.000192062 0.000006711 10 1 -0.000074927 0.000210258 0.000048440 11 16 -0.000634563 0.002545951 -0.005178599 12 8 -0.000316421 -0.002781903 0.004398380 13 8 -0.000011371 0.000958870 0.001620233 14 6 0.000823006 0.001902017 -0.000958864 15 1 -0.000468063 -0.000315810 0.000230573 16 1 -0.000031918 -0.001139362 0.000530283 17 6 0.003441843 -0.001695590 -0.000428288 18 1 -0.000944745 -0.000417962 -0.000667285 19 1 -0.000166848 0.000712482 0.000161515 ------------------------------------------------------------------- Cartesian Forces: Max 0.005178599 RMS 0.001313132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004775557 RMS 0.000632957 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -3.67D-04 DEPred=-2.76D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 2.4000D+00 6.5231D-01 Trust test= 1.33D+00 RLast= 2.17D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00428 0.01280 0.01560 0.01770 0.01850 Eigenvalues --- 0.02084 0.02097 0.02113 0.02116 0.02122 Eigenvalues --- 0.02129 0.04638 0.06024 0.06393 0.07596 Eigenvalues --- 0.07859 0.09356 0.10499 0.11995 0.12268 Eigenvalues --- 0.15913 0.15997 0.16000 0.16003 0.16506 Eigenvalues --- 0.16890 0.19952 0.21779 0.22000 0.22702 Eigenvalues --- 0.23549 0.24626 0.27385 0.32010 0.32372 Eigenvalues --- 0.32617 0.32813 0.33425 0.34897 0.34923 Eigenvalues --- 0.34993 0.35052 0.39580 0.41230 0.42734 Eigenvalues --- 0.44102 0.45513 0.45898 0.48103 0.51560 Eigenvalues --- 0.65374 RFO step: Lambda=-1.78768245D-04 EMin= 4.27512039D-03 Quartic linear search produced a step of 0.64501. Iteration 1 RMS(Cart)= 0.01704986 RMS(Int)= 0.00041343 Iteration 2 RMS(Cart)= 0.00036147 RMS(Int)= 0.00021373 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00021373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63760 0.00025 0.00200 0.00035 0.00237 2.63998 R2 2.64576 -0.00024 -0.00211 0.00008 -0.00198 2.64378 R3 2.05701 -0.00005 0.00024 -0.00024 0.00000 2.05701 R4 2.64712 0.00023 -0.00097 0.00054 -0.00045 2.64667 R5 2.05800 0.00017 0.00049 0.00023 0.00072 2.05872 R6 2.66381 -0.00024 0.00046 -0.00058 -0.00007 2.66374 R7 2.83898 -0.00120 -0.00014 -0.00221 -0.00229 2.83669 R8 2.65338 -0.00034 -0.00250 -0.00015 -0.00267 2.65071 R9 2.80563 0.00021 0.00210 -0.00098 0.00116 2.80678 R10 2.63672 0.00030 0.00169 0.00064 0.00235 2.63908 R11 2.05575 0.00020 -0.00026 0.00070 0.00045 2.05620 R12 2.05847 -0.00001 0.00010 -0.00005 0.00006 2.05853 R13 3.14383 0.00478 0.01162 0.00787 0.01934 3.16317 R14 2.75958 -0.00171 0.00438 -0.00737 -0.00299 2.75659 R15 3.47292 0.00041 -0.00259 -0.00150 -0.00401 3.46891 R16 2.70773 0.00034 0.00091 -0.00297 -0.00218 2.70555 R17 2.08673 0.00024 0.00045 0.00109 0.00154 2.08827 R18 2.09291 -0.00125 -0.00211 -0.00336 -0.00547 2.08744 R19 2.09986 -0.00070 -0.00071 -0.00166 -0.00237 2.09749 R20 2.09959 -0.00071 -0.00097 -0.00184 -0.00281 2.09678 A1 2.09492 -0.00012 -0.00049 -0.00008 -0.00056 2.09437 A2 2.09633 -0.00017 -0.00019 -0.00161 -0.00180 2.09452 A3 2.09191 0.00029 0.00068 0.00170 0.00237 2.09427 A4 2.09706 0.00017 0.00048 0.00078 0.00121 2.09827 A5 2.09365 -0.00037 -0.00147 -0.00201 -0.00345 2.09020 A6 2.09247 0.00020 0.00099 0.00123 0.00224 2.09471 A7 2.09191 -0.00020 -0.00055 -0.00115 -0.00167 2.09024 A8 2.10210 -0.00099 -0.00268 -0.00337 -0.00585 2.09625 A9 2.08908 0.00119 0.00323 0.00451 0.00753 2.09660 A10 2.08837 0.00010 0.00023 0.00090 0.00116 2.08954 A11 2.07714 0.00006 -0.00234 -0.00036 -0.00297 2.07417 A12 2.11730 -0.00015 0.00200 -0.00051 0.00171 2.11901 A13 2.09507 0.00019 0.00059 0.00013 0.00067 2.09574 A14 2.09308 0.00004 0.00025 0.00106 0.00134 2.09442 A15 2.09500 -0.00023 -0.00086 -0.00117 -0.00201 2.09299 A16 2.09895 -0.00013 -0.00028 -0.00058 -0.00084 2.09811 A17 2.09002 0.00029 0.00051 0.00194 0.00244 2.09246 A18 2.09418 -0.00016 -0.00024 -0.00135 -0.00161 2.09258 A19 1.94956 0.00061 -0.00945 0.00595 -0.00323 1.94633 A20 1.72999 -0.00063 -0.00685 -0.00468 -0.01254 1.71745 A21 1.86728 -0.00049 0.01329 -0.00347 0.00999 1.87727 A22 2.15756 -0.00027 -0.00305 0.00171 -0.00269 2.15487 A23 1.89001 0.00006 -0.00770 0.00010 -0.00804 1.88197 A24 1.94727 -0.00009 -0.00446 0.00145 -0.00303 1.94424 A25 1.96373 0.00018 0.00481 0.00031 0.00534 1.96907 A26 1.90668 -0.00020 0.00214 -0.00681 -0.00470 1.90198 A27 1.90431 -0.00012 0.00856 0.00221 0.01095 1.91526 A28 1.85097 0.00015 -0.00278 0.00253 -0.00029 1.85067 A29 2.00243 -0.00028 0.00109 0.00156 0.00203 2.00446 A30 1.92675 0.00071 -0.00003 0.00588 0.00604 1.93279 A31 1.96411 0.00050 -0.00108 0.00242 0.00140 1.96551 A32 1.85148 -0.00070 -0.00167 -0.00822 -0.00987 1.84162 A33 1.80049 -0.00002 0.00330 -0.00149 0.00217 1.80266 A34 1.91114 -0.00034 -0.00158 -0.00133 -0.00296 1.90818 D1 -0.01120 0.00005 -0.00149 0.00102 -0.00049 -0.01169 D2 3.12867 0.00008 -0.00032 -0.00074 -0.00106 3.12761 D3 3.13898 -0.00002 -0.00147 -0.00013 -0.00162 3.13736 D4 -0.00434 0.00000 -0.00030 -0.00189 -0.00219 -0.00652 D5 0.00075 -0.00006 0.00084 -0.00211 -0.00129 -0.00054 D6 -3.13233 -0.00009 0.00241 -0.00358 -0.00116 -3.13349 D7 3.13378 0.00001 0.00081 -0.00098 -0.00019 3.13359 D8 0.00070 -0.00002 0.00238 -0.00244 -0.00005 0.00065 D9 0.01165 0.00006 0.00091 0.00177 0.00273 0.01439 D10 -3.11507 0.00024 0.00069 0.00193 0.00261 -3.11245 D11 -3.12822 0.00003 -0.00026 0.00353 0.00331 -3.12491 D12 0.02825 0.00022 -0.00048 0.00369 0.00319 0.03144 D13 -0.00173 -0.00016 0.00032 -0.00347 -0.00320 -0.00493 D14 3.11111 -0.00004 -0.00455 -0.00221 -0.00690 3.10421 D15 3.12510 -0.00036 0.00049 -0.00370 -0.00319 3.12191 D16 -0.04525 -0.00024 -0.00439 -0.00245 -0.00689 -0.05214 D17 -2.42175 -0.00034 -0.00866 -0.01353 -0.02244 -2.44419 D18 1.77092 0.00024 -0.00721 -0.00829 -0.01551 1.75542 D19 -0.37012 -0.00020 -0.00437 -0.01259 -0.01711 -0.38724 D20 0.73469 -0.00014 -0.00885 -0.01331 -0.02249 0.71221 D21 -1.35582 0.00044 -0.00740 -0.00808 -0.01555 -1.37137 D22 2.78632 0.00000 -0.00456 -0.01237 -0.01716 2.76916 D23 -0.00866 0.00015 -0.00097 0.00240 0.00144 -0.00722 D24 3.12387 0.00014 -0.00338 0.00540 0.00201 3.12588 D25 -3.12082 0.00002 0.00408 0.00111 0.00531 -3.11550 D26 0.01171 0.00001 0.00166 0.00412 0.00588 0.01759 D27 -0.82868 -0.00029 -0.00833 0.00196 -0.00626 -0.83494 D28 1.27027 -0.00055 -0.01356 -0.00552 -0.01904 1.25124 D29 -2.93492 -0.00029 -0.01690 -0.00107 -0.01788 -2.95280 D30 2.28366 -0.00016 -0.01332 0.00326 -0.01004 2.27363 D31 -1.90057 -0.00042 -0.01854 -0.00423 -0.02281 -1.92338 D32 0.17743 -0.00017 -0.02188 0.00022 -0.02165 0.15578 D33 0.00919 -0.00004 0.00039 0.00038 0.00080 0.00999 D34 -3.14094 -0.00001 -0.00118 0.00187 0.00069 -3.14025 D35 -3.12333 -0.00003 0.00280 -0.00264 0.00022 -3.12311 D36 0.00973 0.00000 0.00123 -0.00115 0.00010 0.00983 D37 1.57408 -0.00089 -0.03702 -0.02833 -0.06544 1.50865 D38 -0.38907 -0.00023 -0.04536 -0.02410 -0.06942 -0.45849 D39 0.97249 -0.00026 0.02881 0.00810 0.03666 1.00916 D40 -1.15161 -0.00007 0.03773 0.01039 0.04799 -1.10362 D41 3.11527 -0.00008 0.03521 0.00990 0.04490 -3.12302 D42 -1.05461 -0.00051 0.03755 0.00468 0.04226 -1.01235 D43 3.10447 -0.00032 0.04648 0.00697 0.05358 -3.12513 D44 1.08817 -0.00032 0.04395 0.00648 0.05049 1.13866 D45 -0.39875 0.00066 0.03966 0.02910 0.06864 -0.33011 D46 1.73312 0.00088 0.03910 0.03158 0.07043 1.80354 D47 -2.54121 0.00022 0.03810 0.02623 0.06420 -2.47701 Item Value Threshold Converged? Maximum Force 0.004776 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.094105 0.001800 NO RMS Displacement 0.017102 0.001200 NO Predicted change in Energy=-1.568566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766737 -0.927619 -0.207960 2 6 0 1.579498 -1.430165 0.330149 3 6 0 0.493692 -0.576456 0.562017 4 6 0 0.596032 0.790660 0.234201 5 6 0 1.787070 1.286532 -0.316331 6 6 0 2.869126 0.429941 -0.530171 7 1 0 3.609814 -1.593530 -0.383067 8 1 0 1.499551 -2.490423 0.567445 9 1 0 1.866002 2.338059 -0.584672 10 1 0 3.793117 0.818433 -0.956720 11 16 0 -2.046448 0.824754 -0.277122 12 8 0 -1.977411 -0.590019 0.614796 13 8 0 -1.763801 0.582374 -1.687529 14 6 0 -0.583971 1.667998 0.443831 15 1 0 -0.766634 1.848004 1.518728 16 1 0 -0.463719 2.664959 -0.016391 17 6 0 -0.767612 -1.111878 1.175024 18 1 0 -0.812575 -0.869068 2.257149 19 1 0 -0.875957 -2.207824 1.039705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397015 0.000000 3 C 2.425472 1.400556 0.000000 4 C 2.803561 2.430736 1.409591 0.000000 5 C 2.423625 2.800262 2.432087 1.402693 0.000000 6 C 1.399026 2.421422 2.801499 2.425148 1.396539 7 H 1.088521 2.158135 3.411428 3.892078 3.409048 8 H 2.156239 1.089425 2.162186 3.419489 3.889616 9 H 3.408503 3.888251 3.419435 2.162827 1.088093 10 H 2.159351 3.407687 3.890821 3.411806 2.157183 11 S 5.122729 4.312878 3.019910 2.691712 3.861430 12 O 4.826784 3.665852 2.471704 2.945120 4.308104 13 O 4.999499 4.393062 3.391109 3.050449 3.871009 14 C 4.288276 3.780494 2.492569 1.485285 2.518968 15 H 4.813549 4.202791 2.895121 2.150545 3.194385 16 H 4.835201 4.589648 3.428990 2.167687 2.656328 17 C 3.799766 2.514766 1.501114 2.522762 3.808269 18 H 4.346454 3.122526 2.159960 2.971731 4.245888 19 H 4.057686 2.671607 2.182999 3.436058 4.597942 6 7 8 9 10 6 C 0.000000 7 H 2.159790 0.000000 8 H 3.407201 2.482156 0.000000 9 H 2.156420 4.305685 4.977539 0.000000 10 H 1.089325 2.486009 4.304887 2.482228 0.000000 11 S 4.937892 6.152449 4.927251 4.206179 5.878981 12 O 5.083324 5.763666 3.962706 4.978372 6.144297 13 O 4.777733 5.942384 5.017615 4.180215 5.609737 14 C 3.795438 5.376724 4.652828 2.740286 4.673565 15 H 4.407680 5.883390 4.986229 3.405175 5.289536 16 H 4.045632 5.904478 5.547365 2.420208 4.734399 17 C 4.302413 4.671348 2.722052 4.683431 5.391724 18 H 4.797030 5.201260 3.290868 5.053354 5.864214 19 H 4.842309 4.745923 2.438428 5.551756 5.911362 11 12 13 14 15 11 S 0.000000 12 O 1.673877 0.000000 13 O 1.458727 2.592457 0.000000 14 C 1.835667 2.658861 2.667072 0.000000 15 H 2.431057 2.868279 3.588348 1.105066 0.000000 16 H 2.441182 3.644797 2.969861 1.104626 1.765153 17 C 2.737644 1.431715 3.472333 2.880291 2.979771 18 H 3.288465 2.032741 4.309524 3.126832 2.816000 19 H 3.507222 2.002758 4.001410 3.932215 4.085480 16 17 18 19 16 H 0.000000 17 C 3.971942 0.000000 18 H 4.216638 1.109942 0.000000 19 H 5.002929 1.109570 1.810650 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 2.938902 0.429449 0.470006 2 6 0 1.860185 1.297876 0.286009 3 6 0 0.644718 0.815828 -0.215813 4 6 0 0.506833 -0.553848 -0.518996 5 6 0 1.590361 -1.422407 -0.321211 6 6 0 2.802757 -0.929323 0.165908 7 1 0 3.883215 0.808590 0.856531 8 1 0 1.966435 2.352797 0.536411 9 1 0 1.484408 -2.483028 -0.539857 10 1 0 3.642689 -1.606266 0.317214 11 16 0 -2.105175 -0.389087 0.109955 12 8 0 -1.786385 1.242501 -0.085386 13 8 0 -1.794563 -0.836646 1.463135 14 6 0 -0.805649 -1.051616 -1.004477 15 1 0 -1.009304 -0.711539 -2.036002 16 1 0 -0.862786 -2.154470 -1.029897 17 6 0 -0.500746 1.757870 -0.447788 18 1 0 -0.579591 2.023704 -1.522537 19 1 0 -0.418853 2.685794 0.155036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548164 0.7938497 0.6639238 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 344.7011775775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002046 -0.001783 -0.002482 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768616416659E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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 -0.000151676 -0.000153542 0.000152980 2 6 0.000492279 -0.000059449 0.000103903 3 6 -0.000711553 0.000323770 0.000290181 4 6 0.000050537 -0.000298432 -0.000083319 5 6 0.000270958 -0.000062784 -0.000072292 6 6 -0.000081951 0.000142827 -0.000077757 7 1 -0.000127447 -0.000026309 0.000002339 8 1 0.000041224 0.000007881 -0.000058702 9 1 0.000066859 0.000086802 0.000034915 10 1 -0.000084622 0.000069737 0.000064799 11 16 -0.001171556 -0.000643829 -0.001839638 12 8 -0.001693610 0.000412444 0.001467814 13 8 0.000284430 0.001050049 0.000574533 14 6 0.001167523 0.000810587 -0.000305334 15 1 -0.000451036 -0.000063403 0.000210111 16 1 0.000042306 -0.000421966 -0.000196950 17 6 0.002223287 -0.000844975 -0.000406515 18 1 -0.000191340 -0.000173713 0.000202732 19 1 0.000025388 -0.000155694 -0.000063801 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223287 RMS 0.000617130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001761557 RMS 0.000326826 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.97D-04 DEPred=-1.57D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.4000D+00 6.0886D-01 Trust test= 1.26D+00 RLast= 2.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00374 0.01251 0.01554 0.01802 0.01854 Eigenvalues --- 0.02084 0.02097 0.02113 0.02116 0.02122 Eigenvalues --- 0.02129 0.04633 0.05683 0.06297 0.07574 Eigenvalues --- 0.07863 0.09325 0.10427 0.11976 0.12311 Eigenvalues --- 0.15995 0.15997 0.15999 0.16005 0.16255 Eigenvalues --- 0.17252 0.19824 0.21999 0.22091 0.22742 Eigenvalues --- 0.23527 0.24589 0.27907 0.31879 0.32435 Eigenvalues --- 0.32520 0.32876 0.33665 0.34894 0.34922 Eigenvalues --- 0.34991 0.35072 0.39564 0.41242 0.42679 Eigenvalues --- 0.44141 0.45392 0.45876 0.48029 0.53773 Eigenvalues --- 0.62977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.60172400D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36828 -0.36828 Iteration 1 RMS(Cart)= 0.00924918 RMS(Int)= 0.00015159 Iteration 2 RMS(Cart)= 0.00013792 RMS(Int)= 0.00009777 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63998 -0.00027 0.00087 -0.00034 0.00054 2.64052 R2 2.64378 0.00012 -0.00073 -0.00024 -0.00094 2.64283 R3 2.05701 -0.00008 0.00000 -0.00014 -0.00014 2.05687 R4 2.64667 0.00028 -0.00017 0.00060 0.00042 2.64708 R5 2.05872 -0.00002 0.00026 -0.00002 0.00025 2.05896 R6 2.66374 0.00001 -0.00003 -0.00032 -0.00034 2.66340 R7 2.83669 -0.00028 -0.00084 -0.00179 -0.00263 2.83406 R8 2.65071 0.00016 -0.00098 0.00049 -0.00050 2.65020 R9 2.80678 0.00010 0.00043 0.00064 0.00110 2.80788 R10 2.63908 -0.00023 0.00087 -0.00027 0.00061 2.63969 R11 2.05620 0.00008 0.00016 0.00015 0.00032 2.05652 R12 2.05853 -0.00007 0.00002 -0.00017 -0.00015 2.05838 R13 3.16317 0.00123 0.00712 0.00200 0.00906 3.17223 R14 2.75659 -0.00067 -0.00110 0.00145 0.00035 2.75694 R15 3.46891 0.00079 -0.00148 0.00416 0.00274 3.47165 R16 2.70555 0.00176 -0.00080 0.00565 0.00476 2.71031 R17 2.08827 0.00027 0.00057 0.00083 0.00139 2.08967 R18 2.08744 -0.00029 -0.00201 -0.00056 -0.00257 2.08487 R19 2.09749 0.00017 -0.00087 0.00042 -0.00045 2.09704 R20 2.09678 0.00016 -0.00104 0.00039 -0.00064 2.09614 A1 2.09437 0.00006 -0.00020 -0.00018 -0.00038 2.09399 A2 2.09452 -0.00012 -0.00066 -0.00023 -0.00090 2.09362 A3 2.09427 0.00006 0.00087 0.00041 0.00128 2.09555 A4 2.09827 0.00004 0.00045 0.00068 0.00110 2.09937 A5 2.09020 -0.00008 -0.00127 -0.00053 -0.00178 2.08842 A6 2.09471 0.00004 0.00083 -0.00016 0.00068 2.09540 A7 2.09024 -0.00015 -0.00062 -0.00055 -0.00114 2.08909 A8 2.09625 -0.00015 -0.00215 -0.00271 -0.00474 2.09151 A9 2.09660 0.00029 0.00277 0.00326 0.00588 2.10249 A10 2.08954 0.00006 0.00043 -0.00026 0.00017 2.08971 A11 2.07417 -0.00002 -0.00109 0.00228 0.00107 2.07524 A12 2.11901 -0.00004 0.00063 -0.00205 -0.00132 2.11769 A13 2.09574 -0.00002 0.00025 0.00061 0.00083 2.09657 A14 2.09442 0.00005 0.00049 -0.00019 0.00032 2.09474 A15 2.09299 -0.00003 -0.00074 -0.00042 -0.00115 2.09184 A16 2.09811 0.00001 -0.00031 -0.00030 -0.00060 2.09752 A17 2.09246 0.00009 0.00090 0.00050 0.00140 2.09386 A18 2.09258 -0.00010 -0.00059 -0.00020 -0.00080 2.09177 A19 1.94633 0.00074 -0.00119 0.00718 0.00606 1.95239 A20 1.71745 -0.00025 -0.00462 -0.00095 -0.00596 1.71149 A21 1.87727 -0.00095 0.00368 -0.00225 0.00151 1.87878 A22 2.15487 -0.00034 -0.00099 0.00065 -0.00099 2.15388 A23 1.88197 0.00045 -0.00296 0.00295 -0.00013 1.88184 A24 1.94424 -0.00004 -0.00112 0.00141 0.00027 1.94451 A25 1.96907 -0.00005 0.00197 -0.00163 0.00040 1.96947 A26 1.90198 -0.00038 -0.00173 -0.00350 -0.00522 1.89675 A27 1.91526 -0.00023 0.00403 -0.00107 0.00301 1.91827 A28 1.85067 0.00022 -0.00011 0.00160 0.00149 1.85216 A29 2.00446 0.00017 0.00075 0.00315 0.00354 2.00800 A30 1.93279 0.00006 0.00223 0.00028 0.00261 1.93540 A31 1.96551 0.00003 0.00052 -0.00163 -0.00106 1.96446 A32 1.84162 -0.00027 -0.00363 -0.00224 -0.00583 1.83579 A33 1.80266 0.00007 0.00080 0.00140 0.00238 1.80504 A34 1.90818 -0.00008 -0.00109 -0.00108 -0.00219 1.90599 D1 -0.01169 0.00003 -0.00018 -0.00003 -0.00023 -0.01192 D2 3.12761 0.00003 -0.00039 0.00014 -0.00025 3.12736 D3 3.13736 0.00001 -0.00060 0.00069 0.00008 3.13744 D4 -0.00652 0.00002 -0.00080 0.00086 0.00006 -0.00646 D5 -0.00054 -0.00003 -0.00048 -0.00037 -0.00085 -0.00139 D6 -3.13349 -0.00005 -0.00043 -0.00030 -0.00072 -3.13421 D7 3.13359 -0.00002 -0.00007 -0.00109 -0.00117 3.13242 D8 0.00065 -0.00004 -0.00002 -0.00102 -0.00104 -0.00039 D9 0.01439 0.00002 0.00101 0.00086 0.00190 0.01628 D10 -3.11245 0.00009 0.00096 0.00083 0.00179 -3.11066 D11 -3.12491 0.00002 0.00122 0.00069 0.00192 -3.12299 D12 0.03144 0.00009 0.00117 0.00066 0.00182 0.03325 D13 -0.00493 -0.00007 -0.00118 -0.00130 -0.00250 -0.00742 D14 3.10421 -0.00001 -0.00254 -0.00245 -0.00504 3.09918 D15 3.12191 -0.00014 -0.00118 -0.00131 -0.00248 3.11943 D16 -0.05214 -0.00008 -0.00254 -0.00246 -0.00502 -0.05716 D17 -2.44419 -0.00030 -0.00827 -0.01349 -0.02186 -2.46606 D18 1.75542 -0.00011 -0.00571 -0.01297 -0.01867 1.73675 D19 -0.38724 -0.00007 -0.00630 -0.01061 -0.01698 -0.40422 D20 0.71221 -0.00022 -0.00828 -0.01349 -0.02191 0.69030 D21 -1.37137 -0.00004 -0.00573 -0.01297 -0.01872 -1.39008 D22 2.76916 0.00001 -0.00632 -0.01061 -0.01703 2.75213 D23 -0.00722 0.00007 0.00053 0.00091 0.00145 -0.00577 D24 3.12588 0.00008 0.00074 0.00074 0.00148 3.12736 D25 -3.11550 0.00001 0.00196 0.00200 0.00400 -3.11150 D26 0.01759 0.00002 0.00216 0.00184 0.00404 0.02163 D27 -0.83494 -0.00005 -0.00231 0.00840 0.00614 -0.82880 D28 1.25124 -0.00025 -0.00701 0.00682 -0.00018 1.25105 D29 -2.95280 -0.00003 -0.00658 0.00875 0.00219 -2.95060 D30 2.27363 0.00002 -0.00370 0.00727 0.00359 2.27722 D31 -1.92338 -0.00019 -0.00840 0.00569 -0.00274 -1.92611 D32 0.15578 0.00003 -0.00797 0.00762 -0.00036 0.15542 D33 0.00999 -0.00002 0.00030 -0.00007 0.00023 0.01022 D34 -3.14025 0.00000 0.00025 -0.00014 0.00011 -3.14014 D35 -3.12311 -0.00003 0.00008 0.00009 0.00019 -3.12292 D36 0.00983 -0.00001 0.00004 0.00002 0.00007 0.00990 D37 1.50865 -0.00092 -0.02410 -0.01415 -0.03831 1.47034 D38 -0.45849 0.00003 -0.02557 -0.01350 -0.03904 -0.49753 D39 1.00916 -0.00009 0.01350 -0.00220 0.01120 1.02035 D40 -1.10362 -0.00009 0.01767 -0.00363 0.01398 -1.08965 D41 -3.12302 -0.00001 0.01654 -0.00299 0.01348 -3.10954 D42 -1.01235 -0.00049 0.01556 -0.00896 0.00660 -1.00575 D43 -3.12513 -0.00049 0.01973 -0.01038 0.00938 -3.11575 D44 1.13866 -0.00041 0.01860 -0.00974 0.00888 1.14754 D45 -0.33011 0.00036 0.02528 0.02231 0.04756 -0.28254 D46 1.80354 0.00035 0.02594 0.02300 0.04882 1.85237 D47 -2.47701 0.00018 0.02365 0.02152 0.04512 -2.43189 Item Value Threshold Converged? Maximum Force 0.001762 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.047933 0.001800 NO RMS Displacement 0.009241 0.001200 NO Predicted change in Energy=-5.770085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765633 -0.927029 -0.207718 2 6 0 1.576847 -1.427998 0.329187 3 6 0 0.491662 -0.573455 0.562223 4 6 0 0.596183 0.793266 0.234213 5 6 0 1.788475 1.287700 -0.314215 6 6 0 2.870322 0.430302 -0.527990 7 1 0 3.606838 -1.595133 -0.383006 8 1 0 1.496422 -2.488822 0.564378 9 1 0 1.869755 2.339481 -0.581546 10 1 0 3.794714 0.819370 -0.952941 11 16 0 -2.047315 0.825829 -0.280125 12 8 0 -1.982523 -0.576603 0.640161 13 8 0 -1.761841 0.566089 -1.687059 14 6 0 -0.583829 1.672976 0.437895 15 1 0 -0.771502 1.854303 1.512464 16 1 0 -0.461391 2.667488 -0.023787 17 6 0 -0.765475 -1.114165 1.175744 18 1 0 -0.802908 -0.891783 2.262293 19 1 0 -0.877552 -2.207084 1.022911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397301 0.000000 3 C 2.426678 1.400777 0.000000 4 C 2.803788 2.429965 1.409412 0.000000 5 C 2.423056 2.798887 2.431824 1.402426 0.000000 6 C 1.398528 2.420973 2.802520 2.425779 1.396862 7 H 1.088447 2.157781 3.411980 3.892229 3.409091 8 H 2.155510 1.089555 2.162909 3.419289 3.888360 9 H 3.407701 3.887046 3.419436 2.162921 1.088262 10 H 2.159693 3.407851 3.891765 3.411835 2.156918 11 S 5.122716 4.311095 3.018932 2.693267 3.863648 12 O 4.835978 3.672968 2.475415 2.948061 4.313571 13 O 4.991580 4.380464 3.381731 3.050111 3.874296 14 C 4.289025 3.781055 2.493710 1.485869 2.518320 15 H 4.817277 4.205756 2.896990 2.151811 3.195510 16 H 4.834053 4.588247 3.428620 2.167427 2.655196 17 C 3.797065 2.510302 1.499722 2.525645 3.809409 18 H 4.340124 3.112500 2.160435 2.984955 4.254858 19 H 4.052874 2.666890 2.180762 3.434536 4.594467 6 7 8 9 10 6 C 0.000000 7 H 2.160061 0.000000 8 H 3.406193 2.479934 0.000000 9 H 2.156147 4.305585 4.976447 0.000000 10 H 1.089246 2.487960 4.304478 2.480754 0.000000 11 S 4.939740 6.151511 4.925258 4.210158 5.880649 12 O 5.092008 5.772802 3.970565 4.983589 6.153307 13 O 4.776904 5.932466 5.001773 4.189937 5.610561 14 C 3.795831 5.377370 4.654460 2.739262 4.672762 15 H 4.410682 5.887383 4.990499 3.405366 5.291469 16 H 4.044693 5.903344 5.546756 2.419282 4.732156 17 C 4.301988 4.666707 2.716546 4.686168 5.391213 18 H 4.798563 5.190199 3.274197 5.066716 5.865484 19 H 4.838146 4.739288 2.434211 5.549164 5.907071 11 12 13 14 15 11 S 0.000000 12 O 1.678671 0.000000 13 O 1.458912 2.601998 0.000000 14 C 1.837118 2.656664 2.669896 0.000000 15 H 2.428751 2.852505 3.588484 1.105803 0.000000 16 H 2.443885 3.644008 2.978846 1.103266 1.765647 17 C 2.743400 1.434235 3.465781 2.888871 2.987511 18 H 3.310986 2.030306 4.317676 3.155062 2.846791 19 H 3.502115 2.006471 3.976983 3.934893 4.092159 16 17 18 19 16 H 0.000000 17 C 3.978975 0.000000 18 H 4.243961 1.109704 0.000000 19 H 5.003021 1.109229 1.808771 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 2.937954 0.432491 0.469939 2 6 0 1.856192 1.297999 0.287906 3 6 0 0.641550 0.814520 -0.215152 4 6 0 0.507509 -0.555119 -0.519397 5 6 0 1.593782 -1.420449 -0.324425 6 6 0 2.805738 -0.925470 0.162793 7 1 0 3.880521 0.814652 0.857545 8 1 0 1.960813 2.352467 0.541444 9 1 0 1.491373 -2.481144 -0.545226 10 1 0 3.646949 -1.601327 0.311252 11 16 0 -2.105115 -0.394209 0.114634 12 8 0 -1.794718 1.240173 -0.109838 13 8 0 -1.787357 -0.826233 1.471398 14 6 0 -0.805044 -1.058845 -1.000301 15 1 0 -1.014895 -0.718558 -2.031305 16 1 0 -0.858183 -2.160564 -1.024543 17 6 0 -0.500263 1.759530 -0.444028 18 1 0 -0.569108 2.045140 -1.514136 19 1 0 -0.423546 2.677202 0.174343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526010 0.7933172 0.6638900 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 344.6266488941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001073 -0.000168 -0.000636 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) = -0.769427638635E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 -0.000407090 -0.000440692 0.000269659 2 6 0.000851746 -0.000074551 0.000047135 3 6 0.000011250 0.000185922 -0.000002555 4 6 -0.000609140 0.000044074 -0.000093323 5 6 0.000592466 0.000031372 -0.000194489 6 6 -0.000266989 0.000531446 -0.000051600 7 1 -0.000050101 0.000017669 -0.000021393 8 1 -0.000040276 0.000067118 -0.000010770 9 1 0.000001868 0.000031161 0.000056014 10 1 -0.000030367 0.000000923 0.000052769 11 16 -0.000384235 -0.001947660 -0.000473770 12 8 -0.000434879 0.001421231 0.000381733 13 8 0.000272108 0.000862267 0.001091492 14 6 0.000805693 -0.000243040 -0.000000628 15 1 -0.000224231 -0.000035208 -0.000040078 16 1 0.000006938 -0.000022237 -0.000438864 17 6 0.000101608 -0.000168558 -0.000664415 18 1 -0.000045233 0.000011309 0.000323618 19 1 -0.000151137 -0.000272545 -0.000230537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947660 RMS 0.000469542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001152875 RMS 0.000256922 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -8.11D-05 DEPred=-5.77D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.4000D+00 3.4449D-01 Trust test= 1.41D+00 RLast= 1.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00265 0.01032 0.01552 0.01781 0.01874 Eigenvalues --- 0.02085 0.02097 0.02112 0.02116 0.02119 Eigenvalues --- 0.02129 0.04674 0.05407 0.06206 0.07560 Eigenvalues --- 0.07953 0.09321 0.10363 0.11995 0.12382 Eigenvalues --- 0.15402 0.15997 0.16000 0.16007 0.16089 Eigenvalues --- 0.17149 0.20045 0.22000 0.22458 0.22649 Eigenvalues --- 0.23214 0.24733 0.28459 0.32436 0.32468 Eigenvalues --- 0.32851 0.33566 0.34232 0.34894 0.34922 Eigenvalues --- 0.34992 0.35091 0.39643 0.41270 0.42693 Eigenvalues --- 0.44148 0.45670 0.45875 0.47898 0.53867 Eigenvalues --- 0.72609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.54879957D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66921 -0.62196 -0.04724 Iteration 1 RMS(Cart)= 0.01225337 RMS(Int)= 0.00021056 Iteration 2 RMS(Cart)= 0.00021479 RMS(Int)= 0.00011701 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64052 -0.00041 0.00047 -0.00075 -0.00026 2.64025 R2 2.64283 0.00039 -0.00072 0.00052 -0.00017 2.64267 R3 2.05687 -0.00005 -0.00009 -0.00006 -0.00016 2.05671 R4 2.64708 0.00032 0.00026 0.00094 0.00118 2.64826 R5 2.05896 -0.00006 0.00020 -0.00009 0.00011 2.05907 R6 2.66340 -0.00002 -0.00023 0.00009 -0.00015 2.66325 R7 2.83406 0.00036 -0.00187 0.00073 -0.00117 2.83289 R8 2.65020 0.00029 -0.00046 0.00056 0.00008 2.65028 R9 2.80788 -0.00048 0.00079 -0.00160 -0.00075 2.80714 R10 2.63969 -0.00039 0.00052 -0.00078 -0.00024 2.63945 R11 2.05652 0.00002 0.00023 0.00001 0.00024 2.05676 R12 2.05838 -0.00005 -0.00010 -0.00010 -0.00020 2.05818 R13 3.17223 -0.00097 0.00698 -0.00031 0.00661 3.17884 R14 2.75694 -0.00115 0.00009 -0.00202 -0.00193 2.75501 R15 3.47165 0.00000 0.00165 -0.00093 0.00082 3.47247 R16 2.71031 0.00022 0.00308 -0.00240 0.00058 2.71089 R17 2.08967 -0.00001 0.00101 -0.00015 0.00086 2.09052 R18 2.08487 0.00016 -0.00198 0.00051 -0.00146 2.08341 R19 2.09704 0.00032 -0.00041 0.00068 0.00027 2.09731 R20 2.09614 0.00032 -0.00056 0.00072 0.00016 2.09630 A1 2.09399 0.00010 -0.00028 0.00013 -0.00014 2.09384 A2 2.09362 -0.00006 -0.00069 -0.00004 -0.00073 2.09290 A3 2.09555 -0.00005 0.00097 -0.00009 0.00087 2.09642 A4 2.09937 -0.00006 0.00079 0.00027 0.00102 2.10039 A5 2.08842 0.00007 -0.00136 0.00008 -0.00126 2.08716 A6 2.09540 -0.00002 0.00056 -0.00035 0.00024 2.09563 A7 2.08909 -0.00008 -0.00084 -0.00062 -0.00142 2.08768 A8 2.09151 0.00024 -0.00345 -0.00133 -0.00460 2.08691 A9 2.10249 -0.00016 0.00429 0.00193 0.00599 2.10848 A10 2.08971 0.00011 0.00017 0.00022 0.00040 2.09011 A11 2.07524 -0.00011 0.00058 0.00173 0.00216 2.07740 A12 2.11769 0.00000 -0.00080 -0.00188 -0.00255 2.11514 A13 2.09657 -0.00012 0.00059 0.00007 0.00063 2.09720 A14 2.09474 0.00004 0.00028 -0.00020 0.00009 2.09483 A15 2.09184 0.00008 -0.00086 0.00014 -0.00071 2.09113 A16 2.09752 0.00005 -0.00044 -0.00006 -0.00049 2.09703 A17 2.09386 -0.00001 0.00105 0.00004 0.00108 2.09494 A18 2.09177 -0.00004 -0.00061 0.00003 -0.00059 2.09118 A19 1.95239 0.00052 0.00390 0.00384 0.00780 1.96019 A20 1.71149 0.00013 -0.00458 -0.00005 -0.00502 1.70647 A21 1.87878 -0.00100 0.00148 -0.00374 -0.00217 1.87660 A22 2.15388 -0.00012 -0.00079 0.00048 -0.00108 2.15280 A23 1.88184 0.00030 -0.00047 0.00180 0.00125 1.88309 A24 1.94451 0.00004 0.00004 0.00121 0.00122 1.94573 A25 1.96947 -0.00010 0.00052 -0.00150 -0.00093 1.96854 A26 1.89675 -0.00033 -0.00372 -0.00148 -0.00520 1.89156 A27 1.91827 -0.00013 0.00253 -0.00202 0.00055 1.91882 A28 1.85216 0.00019 0.00098 0.00188 0.00286 1.85502 A29 2.00800 0.00021 0.00247 0.00316 0.00512 2.01313 A30 1.93540 -0.00005 0.00203 -0.00023 0.00193 1.93733 A31 1.96446 0.00004 -0.00064 0.00023 -0.00033 1.96412 A32 1.83579 -0.00018 -0.00437 -0.00319 -0.00748 1.82831 A33 1.80504 -0.00009 0.00169 -0.00067 0.00125 1.80628 A34 1.90599 0.00005 -0.00161 0.00045 -0.00119 1.90479 D1 -0.01192 0.00001 -0.00017 0.00091 0.00072 -0.01120 D2 3.12736 -0.00002 -0.00022 0.00066 0.00043 3.12780 D3 3.13744 0.00002 -0.00002 0.00053 0.00050 3.13794 D4 -0.00646 -0.00001 -0.00006 0.00028 0.00021 -0.00625 D5 -0.00139 0.00000 -0.00063 -0.00045 -0.00108 -0.00247 D6 -3.13421 -0.00003 -0.00054 -0.00143 -0.00196 -3.13616 D7 3.13242 -0.00001 -0.00079 -0.00007 -0.00087 3.13155 D8 -0.00039 -0.00004 -0.00070 -0.00105 -0.00175 -0.00214 D9 0.01628 -0.00003 0.00140 -0.00067 0.00076 0.01704 D10 -3.11066 -0.00004 0.00132 0.00135 0.00265 -3.10801 D11 -3.12299 0.00000 0.00144 -0.00042 0.00105 -3.12194 D12 0.03325 -0.00001 0.00137 0.00160 0.00294 0.03620 D13 -0.00742 0.00003 -0.00182 -0.00003 -0.00188 -0.00931 D14 3.09918 0.00007 -0.00370 0.00210 -0.00165 3.09753 D15 3.11943 0.00004 -0.00181 -0.00209 -0.00389 3.11554 D16 -0.05716 0.00009 -0.00368 0.00004 -0.00366 -0.06082 D17 -2.46606 -0.00020 -0.01569 -0.01628 -0.03209 -2.49814 D18 1.73675 -0.00008 -0.01322 -0.01415 -0.02735 1.70940 D19 -0.40422 -0.00014 -0.01217 -0.01472 -0.02698 -0.43120 D20 0.69030 -0.00021 -0.01573 -0.01423 -0.03010 0.66019 D21 -1.39008 -0.00009 -0.01326 -0.01209 -0.02536 -1.41545 D22 2.75213 -0.00015 -0.01221 -0.01267 -0.02500 2.72713 D23 -0.00577 -0.00002 0.00104 0.00050 0.00154 -0.00423 D24 3.12736 0.00003 0.00109 0.00189 0.00298 3.13033 D25 -3.11150 -0.00006 0.00293 -0.00176 0.00121 -3.11029 D26 0.02163 -0.00001 0.00298 -0.00037 0.00264 0.02427 D27 -0.82880 0.00015 0.00381 0.00663 0.01051 -0.81830 D28 1.25105 -0.00003 -0.00102 0.00666 0.00565 1.25670 D29 -2.95060 0.00017 0.00062 0.00889 0.00954 -2.94107 D30 2.27722 0.00020 0.00193 0.00885 0.01080 2.28802 D31 -1.92611 0.00001 -0.00291 0.00887 0.00594 -1.92017 D32 0.15542 0.00021 -0.00126 0.01110 0.00983 0.16525 D33 0.01022 0.00000 0.00019 -0.00026 -0.00006 0.01017 D34 -3.14014 0.00003 0.00011 0.00072 0.00083 -3.13931 D35 -3.12292 -0.00005 0.00014 -0.00165 -0.00149 -3.12441 D36 0.00990 -0.00002 0.00005 -0.00067 -0.00061 0.00929 D37 1.47034 -0.00083 -0.02873 -0.01665 -0.04544 1.42490 D38 -0.49753 0.00006 -0.02940 -0.01365 -0.04300 -0.54053 D39 1.02035 0.00006 0.00922 -0.00057 0.00854 1.02890 D40 -1.08965 0.00002 0.01162 -0.00223 0.00934 -1.08031 D41 -3.10954 0.00006 0.01114 -0.00252 0.00855 -3.10099 D42 -1.00575 -0.00025 0.00641 -0.00359 0.00280 -1.00295 D43 -3.11575 -0.00029 0.00881 -0.00524 0.00360 -3.11215 D44 1.14754 -0.00026 0.00833 -0.00554 0.00281 1.15035 D45 -0.28254 0.00016 0.03507 0.02146 0.05651 -0.22604 D46 1.85237 0.00011 0.03600 0.02080 0.05667 1.90904 D47 -2.43189 0.00005 0.03323 0.01979 0.05298 -2.37890 Item Value Threshold Converged? Maximum Force 0.001153 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.061192 0.001800 NO RMS Displacement 0.012228 0.001200 NO Predicted change in Energy=-4.598939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765594 -0.925914 -0.205583 2 6 0 1.575386 -1.426075 0.328557 3 6 0 0.489101 -0.571494 0.560059 4 6 0 0.595561 0.794889 0.231610 5 6 0 1.789918 1.288856 -0.312842 6 6 0 2.872097 0.431530 -0.524383 7 1 0 3.606024 -1.595250 -0.379367 8 1 0 1.494837 -2.487199 0.562622 9 1 0 1.873383 2.341180 -0.577867 10 1 0 3.797702 0.821550 -0.945537 11 16 0 -2.050485 0.827053 -0.276294 12 8 0 -1.987489 -0.560547 0.672542 13 8 0 -1.765597 0.551569 -1.679287 14 6 0 -0.582601 1.677704 0.429610 15 1 0 -0.771586 1.866394 1.503149 16 1 0 -0.458857 2.666968 -0.041061 17 6 0 -0.764544 -1.118143 1.173946 18 1 0 -0.791117 -0.921669 2.265940 19 1 0 -0.884814 -2.206671 0.997267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397161 0.000000 3 C 2.427805 1.401398 0.000000 4 C 2.803809 2.429431 1.409331 0.000000 5 C 2.422530 2.797904 2.432074 1.402470 0.000000 6 C 1.398439 2.420673 2.803701 2.426143 1.396734 7 H 1.088364 2.157143 3.412596 3.892165 3.408920 8 H 2.154663 1.089614 2.163663 3.419118 3.887429 9 H 3.407130 3.886208 3.419763 2.163123 1.088389 10 H 2.160187 3.407905 3.892843 3.411758 2.156356 11 S 5.125672 4.311540 3.017436 2.694543 3.868242 12 O 4.847307 3.682600 2.479167 2.950215 4.319731 13 O 4.988632 4.370890 3.370401 3.047260 3.879749 14 C 4.288671 3.781609 2.494885 1.485473 2.516204 15 H 4.819584 4.210498 2.902077 2.152678 3.192597 16 H 4.830419 4.585604 3.427478 2.165832 2.651424 17 C 3.794987 2.506946 1.499103 2.529342 3.811753 18 H 4.331124 3.099712 2.161391 3.001323 4.265944 19 H 4.051254 2.666287 2.180045 3.433234 4.592307 6 7 8 9 10 6 C 0.000000 7 H 2.160444 0.000000 8 H 3.405496 2.477907 0.000000 9 H 2.155702 4.305453 4.975666 0.000000 10 H 1.089142 2.489621 4.304131 2.479406 0.000000 11 S 4.944674 6.154208 4.925176 4.216666 5.886358 12 O 5.102197 5.784852 3.981290 4.988975 6.164154 13 O 4.780838 5.928991 4.989058 4.202143 5.617968 14 C 3.794468 5.376919 4.656164 2.736251 4.670233 15 H 4.409778 5.889849 4.997503 3.398810 5.288303 16 H 4.040549 5.899510 5.544979 2.415294 4.726726 17 C 4.302437 4.662862 2.711611 4.689821 5.391540 18 H 4.799602 5.175540 3.252347 5.082616 5.865974 19 H 4.836310 4.736727 2.435231 5.547219 5.905130 11 12 13 14 15 11 S 0.000000 12 O 1.682169 0.000000 13 O 1.457890 2.610965 0.000000 14 C 1.837550 2.653770 2.667416 0.000000 15 H 2.425331 2.838727 3.583954 1.106257 0.000000 16 H 2.444157 3.641812 2.977628 1.102491 1.767286 17 C 2.746021 1.434543 3.454126 2.898948 3.002647 18 H 3.332715 2.025002 4.322598 3.189408 2.890593 19 H 3.490592 2.007751 3.943046 3.937250 4.105922 16 17 18 19 16 H 0.000000 17 C 3.987073 0.000000 18 H 4.279131 1.109846 0.000000 19 H 5.001191 1.109312 1.808187 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 2.938887 0.437211 0.466637 2 6 0 1.853695 1.298929 0.288144 3 6 0 0.638164 0.812504 -0.211646 4 6 0 0.508238 -0.557655 -0.514961 5 6 0 1.598540 -1.419055 -0.324818 6 6 0 2.810568 -0.920811 0.158512 7 1 0 3.880728 0.823111 0.852061 8 1 0 1.956612 2.353448 0.542424 9 1 0 1.499886 -2.479806 -0.547674 10 1 0 3.654302 -1.594414 0.302048 11 16 0 -2.106209 -0.397931 0.117269 12 8 0 -1.803402 1.236638 -0.139992 13 8 0 -1.783606 -0.813259 1.477001 14 6 0 -0.802767 -1.069497 -0.990265 15 1 0 -1.017258 -0.736632 -2.023222 16 1 0 -0.851715 -2.170816 -1.003902 17 6 0 -0.501289 1.760184 -0.437167 18 1 0 -0.557023 2.069030 -1.501717 19 1 0 -0.434340 2.665086 0.200989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541669 0.7924148 0.6631894 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 344.5798763439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001716 -0.000027 -0.000702 Ang= 0.21 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) = -0.770063872263E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 -0.000458788 -0.000489606 0.000276277 2 6 0.000705862 0.000002354 0.000040440 3 6 0.000635654 0.000085843 -0.000141358 4 6 -0.000709792 -0.000183234 0.000031190 5 6 0.000757216 0.000079123 -0.000202973 6 6 -0.000264207 0.000611044 -0.000008638 7 1 0.000037087 0.000057113 -0.000046249 8 1 -0.000111084 0.000097921 0.000040457 9 1 -0.000067618 -0.000016408 0.000024980 10 1 0.000031230 -0.000078627 0.000005119 11 16 -0.000129665 -0.002592256 0.001417651 12 8 -0.000183696 0.002637154 -0.001157090 13 8 0.000253494 0.000293180 0.000299555 14 6 0.000056155 -0.000598349 0.000355158 15 1 0.000084963 0.000068172 -0.000137430 16 1 -0.000031560 0.000343672 -0.000464582 17 6 -0.000900998 -0.000041673 -0.000456019 18 1 0.000295019 0.000030012 0.000417000 19 1 0.000000729 -0.000305436 -0.000293487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002637154 RMS 0.000631518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002652273 RMS 0.000322701 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -6.36D-05 DEPred=-4.60D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.4000D+00 4.1339D-01 Trust test= 1.38D+00 RLast= 1.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00174 0.00838 0.01551 0.01762 0.01866 Eigenvalues --- 0.02085 0.02097 0.02113 0.02116 0.02121 Eigenvalues --- 0.02130 0.04662 0.05644 0.06221 0.07585 Eigenvalues --- 0.08056 0.09316 0.10381 0.12353 0.12462 Eigenvalues --- 0.14928 0.15997 0.16000 0.16007 0.16231 Eigenvalues --- 0.17127 0.20122 0.22000 0.22029 0.22649 Eigenvalues --- 0.23278 0.24710 0.28582 0.32447 0.32634 Eigenvalues --- 0.32886 0.33523 0.34352 0.34898 0.34925 Eigenvalues --- 0.34998 0.35074 0.39771 0.41553 0.42931 Eigenvalues --- 0.44120 0.45860 0.46622 0.47993 0.52272 Eigenvalues --- 0.85147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.61272138D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.08938 -0.99614 -0.36620 0.27296 Iteration 1 RMS(Cart)= 0.01939703 RMS(Int)= 0.00036353 Iteration 2 RMS(Cart)= 0.00042889 RMS(Int)= 0.00009506 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00009506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64025 -0.00037 -0.00088 -0.00038 -0.00125 2.63900 R2 2.64267 0.00041 0.00027 0.00034 0.00065 2.64331 R3 2.05671 0.00000 -0.00018 0.00010 -0.00009 2.05662 R4 2.64826 0.00010 0.00144 -0.00004 0.00138 2.64964 R5 2.05907 -0.00008 -0.00005 -0.00004 -0.00009 2.05898 R6 2.66325 -0.00020 -0.00018 -0.00042 -0.00067 2.66258 R7 2.83289 0.00050 -0.00090 0.00056 -0.00044 2.83245 R8 2.65028 0.00044 0.00077 0.00079 0.00155 2.65183 R9 2.80714 -0.00019 -0.00103 0.00075 -0.00020 2.80693 R10 2.63945 -0.00032 -0.00085 -0.00016 -0.00099 2.63846 R11 2.05676 -0.00003 0.00017 -0.00001 0.00016 2.05692 R12 2.05818 0.00000 -0.00024 0.00009 -0.00015 2.05803 R13 3.17884 -0.00265 0.00276 -0.00132 0.00148 3.18032 R14 2.75501 -0.00029 -0.00126 0.00054 -0.00071 2.75430 R15 3.47247 -0.00017 0.00224 -0.00154 0.00079 3.47325 R16 2.71089 0.00014 0.00167 -0.00069 0.00091 2.71180 R17 2.09052 -0.00014 0.00064 -0.00032 0.00032 2.09085 R18 2.08341 0.00050 -0.00034 0.00090 0.00056 2.08397 R19 2.09731 0.00041 0.00090 0.00059 0.00149 2.09879 R20 2.09630 0.00035 0.00088 0.00026 0.00113 2.09743 A1 2.09384 0.00008 -0.00004 -0.00009 -0.00013 2.09371 A2 2.09290 0.00004 -0.00038 0.00044 0.00006 2.09295 A3 2.09642 -0.00012 0.00042 -0.00035 0.00007 2.09649 A4 2.10039 -0.00008 0.00088 0.00032 0.00114 2.10152 A5 2.08716 0.00017 -0.00059 0.00037 -0.00019 2.08697 A6 2.09563 -0.00010 -0.00029 -0.00068 -0.00094 2.09469 A7 2.08768 0.00010 -0.00119 0.00009 -0.00102 2.08665 A8 2.08691 0.00032 -0.00386 -0.00215 -0.00576 2.08115 A9 2.10848 -0.00042 0.00502 0.00205 0.00674 2.11522 A10 2.09011 0.00000 0.00013 -0.00036 -0.00022 2.08989 A11 2.07740 -0.00009 0.00327 0.00151 0.00462 2.08202 A12 2.11514 0.00009 -0.00337 -0.00111 -0.00432 2.11082 A13 2.09720 -0.00013 0.00058 0.00027 0.00081 2.09801 A14 2.09483 0.00000 -0.00023 -0.00044 -0.00065 2.09418 A15 2.09113 0.00014 -0.00033 0.00016 -0.00015 2.09098 A16 2.09703 0.00003 -0.00036 -0.00023 -0.00057 2.09646 A17 2.09494 -0.00010 0.00064 -0.00038 0.00026 2.09520 A18 2.09118 0.00007 -0.00028 0.00061 0.00032 2.09150 A19 1.96019 0.00019 0.00994 -0.00103 0.00891 1.96909 A20 1.70647 0.00024 -0.00260 -0.00110 -0.00383 1.70265 A21 1.87660 -0.00055 -0.00495 0.00024 -0.00470 1.87191 A22 2.15280 0.00021 -0.00053 0.00030 -0.00072 2.15208 A23 1.88309 0.00014 0.00355 0.00045 0.00403 1.88712 A24 1.94573 0.00000 0.00218 -0.00096 0.00124 1.94697 A25 1.96854 -0.00006 -0.00243 0.00013 -0.00228 1.96626 A26 1.89156 -0.00011 -0.00487 0.00129 -0.00360 1.88795 A27 1.91882 -0.00005 -0.00211 -0.00066 -0.00274 1.91608 A28 1.85502 0.00007 0.00333 -0.00022 0.00309 1.85812 A29 2.01313 0.00010 0.00535 0.00260 0.00745 2.02058 A30 1.93733 -0.00027 0.00070 -0.00184 -0.00103 1.93630 A31 1.96412 -0.00012 -0.00084 -0.00191 -0.00264 1.96149 A32 1.82831 0.00013 -0.00599 -0.00051 -0.00636 1.82195 A33 1.80628 0.00006 0.00099 0.00144 0.00261 1.80889 A34 1.90479 0.00014 -0.00070 0.00048 -0.00025 1.90455 D1 -0.01120 -0.00001 0.00090 0.00034 0.00123 -0.00997 D2 3.12780 -0.00004 0.00074 0.00024 0.00097 3.12876 D3 3.13794 0.00002 0.00100 0.00022 0.00121 3.13916 D4 -0.00625 -0.00001 0.00084 0.00013 0.00095 -0.00530 D5 -0.00247 0.00002 -0.00091 -0.00007 -0.00097 -0.00345 D6 -3.13616 0.00002 -0.00188 0.00030 -0.00157 -3.13774 D7 3.13155 -0.00001 -0.00101 0.00005 -0.00096 3.13060 D8 -0.00214 -0.00001 -0.00198 0.00043 -0.00156 -0.00370 D9 0.01704 -0.00005 0.00025 -0.00040 -0.00013 0.01691 D10 -3.10801 -0.00011 0.00234 0.00007 0.00237 -3.10564 D11 -3.12194 -0.00001 0.00042 -0.00030 0.00013 -3.12181 D12 0.03620 -0.00007 0.00251 0.00016 0.00263 0.03883 D13 -0.00931 0.00008 -0.00141 0.00019 -0.00121 -0.01051 D14 3.09753 0.00008 -0.00039 0.00166 0.00128 3.09880 D15 3.11554 0.00015 -0.00360 -0.00032 -0.00389 3.11165 D16 -0.06082 0.00015 -0.00258 0.00115 -0.00140 -0.06222 D17 -2.49814 -0.00014 -0.03087 -0.01741 -0.04832 -2.54646 D18 1.70940 -0.00018 -0.02730 -0.01718 -0.04441 1.66499 D19 -0.43120 -0.00008 -0.02631 -0.01507 -0.04144 -0.47264 D20 0.66019 -0.00021 -0.02870 -0.01692 -0.04569 0.61450 D21 -1.41545 -0.00025 -0.02513 -0.01669 -0.04179 -1.45723 D22 2.72713 -0.00015 -0.02414 -0.01458 -0.03881 2.68832 D23 -0.00423 -0.00007 0.00142 0.00007 0.00148 -0.00275 D24 3.13033 -0.00003 0.00283 -0.00023 0.00260 3.13294 D25 -3.11029 -0.00006 0.00024 -0.00148 -0.00123 -3.11152 D26 0.02427 -0.00002 0.00165 -0.00177 -0.00011 0.02416 D27 -0.81830 0.00022 0.01373 0.00487 0.01867 -0.79963 D28 1.25670 0.00018 0.01133 0.00617 0.01752 1.27422 D29 -2.94107 0.00023 0.01547 0.00530 0.02080 -2.92027 D30 2.28802 0.00022 0.01484 0.00637 0.02128 2.30929 D31 -1.92017 0.00018 0.01244 0.00767 0.02012 -1.90005 D32 0.16525 0.00023 0.01659 0.00680 0.02340 0.18865 D33 0.01017 0.00001 -0.00026 -0.00014 -0.00039 0.00978 D34 -3.13931 0.00002 0.00072 -0.00051 0.00022 -3.13910 D35 -3.12441 -0.00003 -0.00167 0.00016 -0.00150 -3.12592 D36 0.00929 -0.00002 -0.00069 -0.00021 -0.00090 0.00839 D37 1.42490 -0.00044 -0.03522 -0.01936 -0.05459 1.37031 D38 -0.54053 0.00000 -0.03153 -0.01874 -0.05018 -0.59071 D39 1.02890 0.00009 0.00034 0.00234 0.00263 1.03153 D40 -1.08031 0.00007 -0.00162 0.00249 0.00088 -1.07942 D41 -3.10099 0.00007 -0.00168 0.00239 0.00070 -3.10029 D42 -1.00295 -0.00005 -0.00787 0.00386 -0.00405 -1.00700 D43 -3.11215 -0.00007 -0.00983 0.00401 -0.00580 -3.11795 D44 1.15035 -0.00006 -0.00989 0.00391 -0.00598 1.14437 D45 -0.22604 0.00007 0.04726 0.02621 0.07353 -0.15251 D46 1.90904 -0.00012 0.04707 0.02510 0.07212 1.98116 D47 -2.37890 0.00011 0.04440 0.02601 0.07044 -2.30846 Item Value Threshold Converged? Maximum Force 0.002652 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.087585 0.001800 NO RMS Displacement 0.019346 0.001200 NO Predicted change in Energy=-3.670565D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767421 -0.924511 -0.199193 2 6 0 1.575371 -1.424087 0.329628 3 6 0 0.486476 -0.570225 0.555886 4 6 0 0.594144 0.795560 0.226867 5 6 0 1.792268 1.289643 -0.311279 6 6 0 2.875563 0.433278 -0.517477 7 1 0 3.608366 -1.594027 -0.369469 8 1 0 1.494002 -2.485021 0.564054 9 1 0 1.877129 2.342415 -0.574419 10 1 0 3.803323 0.823662 -0.933307 11 16 0 -2.059666 0.829868 -0.262076 12 8 0 -1.993420 -0.538803 0.714998 13 8 0 -1.784243 0.538020 -1.663256 14 6 0 -0.580927 1.683867 0.417733 15 1 0 -0.764155 1.890957 1.489053 16 1 0 -0.457085 2.663549 -0.073215 17 6 0 -0.764324 -1.125107 1.167616 18 1 0 -0.771998 -0.968017 2.267056 19 1 0 -0.895732 -2.206289 0.953882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396499 0.000000 3 C 2.428657 1.402129 0.000000 4 C 2.804159 2.429033 1.408976 0.000000 5 C 2.421975 2.796808 2.432318 1.403289 0.000000 6 C 1.398782 2.420308 2.804793 2.426968 1.396212 7 H 1.088318 2.156545 3.413306 3.892465 3.408394 8 H 2.153911 1.089568 2.163706 3.418429 3.886291 9 H 3.406791 3.885215 3.419792 2.163532 1.088474 10 H 2.160585 3.407515 3.893853 3.412569 2.156015 11 S 5.136396 4.317861 3.018635 2.698694 3.879588 12 O 4.863139 3.697095 2.485194 2.951997 4.327573 13 O 5.000012 4.371322 3.362880 3.048872 3.896692 14 C 4.289017 3.783750 2.497872 1.485365 2.513747 15 H 4.821728 4.219853 2.914154 2.153597 3.184034 16 H 4.825710 4.582786 3.426859 2.164373 2.646484 17 C 3.792311 2.503155 1.498869 2.533654 3.815010 18 H 4.314135 3.077624 2.161041 3.023064 4.280222 19 H 4.048608 2.666061 2.178441 3.429195 4.587757 6 7 8 9 10 6 C 0.000000 7 H 2.160758 0.000000 8 H 3.405127 2.477069 0.000000 9 H 2.155207 4.305203 4.974641 0.000000 10 H 1.089061 2.490210 4.303771 2.479039 0.000000 11 S 4.957722 6.165500 4.929456 4.228914 5.901291 12 O 5.115754 5.802550 3.996582 4.994514 6.178629 13 O 4.799748 5.941359 4.984634 4.224578 5.642279 14 C 3.792877 5.377217 4.659010 2.731317 4.667646 15 H 4.404378 5.892212 5.010397 3.382028 5.279091 16 H 4.034603 5.894287 5.542619 2.408918 4.719748 17 C 4.303124 4.658641 2.704384 4.694216 5.392122 18 H 4.798120 5.150801 3.215008 5.104000 5.863958 19 H 4.832689 4.734240 2.437312 5.542127 5.901119 11 12 13 14 15 11 S 0.000000 12 O 1.682950 0.000000 13 O 1.457512 2.619045 0.000000 14 C 1.837967 2.650239 2.662978 0.000000 15 H 2.422955 2.830899 3.578837 1.106429 0.000000 16 H 2.442605 3.638223 2.967736 1.102789 1.769710 17 C 2.746608 1.435024 3.438032 2.913124 3.033143 18 H 3.359611 2.021133 4.328988 3.238671 2.962951 19 H 3.471533 2.010595 3.894880 3.939527 4.134143 16 17 18 19 16 H 0.000000 17 C 3.998496 0.000000 18 H 4.331779 1.110632 0.000000 19 H 4.996264 1.109912 1.809158 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 2.943975 0.443115 0.459451 2 6 0 1.854899 1.299828 0.285763 3 6 0 0.636828 0.808704 -0.205224 4 6 0 0.510151 -0.562313 -0.504355 5 6 0 1.606137 -1.419156 -0.320358 6 6 0 2.819138 -0.916203 0.154064 7 1 0 3.886402 0.833294 0.838958 8 1 0 1.955512 2.355250 0.536996 9 1 0 1.510323 -2.480404 -0.542499 10 1 0 3.666482 -1.586221 0.292397 11 16 0 -2.111318 -0.398406 0.115312 12 8 0 -1.812071 1.231147 -0.180206 13 8 0 -1.791764 -0.793156 1.481474 14 6 0 -0.798739 -1.086180 -0.971991 15 1 0 -1.013375 -0.774328 -2.011638 16 1 0 -0.843948 -2.187982 -0.960566 17 6 0 -0.500640 1.759642 -0.425430 18 1 0 -0.533745 2.101127 -1.481742 19 1 0 -0.446376 2.645210 0.241451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9604509 0.7895616 0.6607545 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 344.4596792377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002936 0.000484 -0.000405 Ang= 0.34 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) = -0.770803550724E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-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 -0.000277826 -0.000334379 0.000149180 2 6 0.000417126 -0.000037422 0.000066996 3 6 0.000710786 0.000449901 -0.000271242 4 6 -0.000542694 -0.000195716 0.000051417 5 6 0.000503710 0.000009553 -0.000086840 6 6 -0.000226914 0.000468222 0.000025466 7 1 0.000092757 0.000069114 -0.000033623 8 1 -0.000091077 0.000036716 0.000062724 9 1 -0.000098079 -0.000051532 -0.000002558 10 1 0.000057042 -0.000104130 -0.000020927 11 16 0.000361780 -0.002537132 0.002449175 12 8 0.000508332 0.003013812 -0.002002079 13 8 0.000079548 -0.000283138 -0.000150770 14 6 -0.000558951 -0.000690873 0.000363127 15 1 0.000359080 0.000103001 -0.000190886 16 1 -0.000039743 0.000383353 -0.000226531 17 6 -0.001589231 -0.000210522 -0.000096593 18 1 0.000306406 -0.000004310 0.000174730 19 1 0.000027949 -0.000084520 -0.000260767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013812 RMS 0.000751582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003507163 RMS 0.000392586 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -7.40D-05 DEPred=-3.67D-05 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 2.4000D+00 5.6522D-01 Trust test= 2.02D+00 RLast= 1.88D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00090 0.00724 0.01547 0.01740 0.01851 Eigenvalues --- 0.02085 0.02097 0.02114 0.02116 0.02124 Eigenvalues --- 0.02130 0.04629 0.05763 0.06390 0.07581 Eigenvalues --- 0.08169 0.09367 0.10509 0.12338 0.12565 Eigenvalues --- 0.15143 0.15998 0.16001 0.16008 0.16412 Eigenvalues --- 0.17145 0.20159 0.22000 0.22185 0.22719 Eigenvalues --- 0.23341 0.24726 0.28780 0.32444 0.32693 Eigenvalues --- 0.32893 0.33253 0.34722 0.34899 0.34934 Eigenvalues --- 0.35010 0.35066 0.39811 0.41531 0.43007 Eigenvalues --- 0.44060 0.45847 0.46661 0.48292 0.51057 Eigenvalues --- 0.94718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.99628292D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.49868 -3.76911 0.95162 0.71607 -0.39726 Iteration 1 RMS(Cart)= 0.04064590 RMS(Int)= 0.00167431 Iteration 2 RMS(Cart)= 0.00187741 RMS(Int)= 0.00063920 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00063920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63900 -0.00018 -0.00202 -0.00011 -0.00205 2.63695 R2 2.64331 0.00027 0.00135 -0.00016 0.00139 2.64471 R3 2.05662 0.00003 0.00003 -0.00003 0.00000 2.05662 R4 2.64964 0.00009 0.00165 0.00144 0.00296 2.65260 R5 2.05898 -0.00002 -0.00016 0.00026 0.00010 2.05909 R6 2.66258 -0.00036 -0.00140 -0.00036 -0.00189 2.66069 R7 2.83245 0.00055 0.00031 0.00144 0.00146 2.83392 R8 2.65183 0.00023 0.00286 -0.00048 0.00230 2.65413 R9 2.80693 -0.00017 0.00055 -0.00109 -0.00014 2.80679 R10 2.63846 -0.00021 -0.00142 -0.00075 -0.00204 2.63642 R11 2.05692 -0.00006 0.00017 -0.00012 0.00006 2.05697 R12 2.05803 0.00002 -0.00007 -0.00016 -0.00022 2.05780 R13 3.18032 -0.00351 0.00009 -0.00304 -0.00319 3.17713 R14 2.75430 0.00022 -0.00063 0.00105 0.00042 2.75472 R15 3.47325 -0.00041 -0.00154 -0.00051 -0.00157 3.47169 R16 2.71180 -0.00045 -0.00085 -0.00051 -0.00189 2.70992 R17 2.09085 -0.00023 -0.00011 0.00001 -0.00011 2.09074 R18 2.08397 0.00044 0.00191 -0.00042 0.00149 2.08546 R19 2.09879 0.00017 0.00257 -0.00038 0.00219 2.10098 R20 2.09743 0.00013 0.00173 -0.00013 0.00160 2.09903 A1 2.09371 0.00000 -0.00023 -0.00023 -0.00043 2.09329 A2 2.09295 0.00012 0.00064 0.00041 0.00103 2.09398 A3 2.09649 -0.00012 -0.00040 -0.00018 -0.00060 2.09589 A4 2.10152 -0.00011 0.00168 0.00019 0.00156 2.10309 A5 2.08697 0.00017 0.00031 -0.00039 0.00007 2.08704 A6 2.09469 -0.00006 -0.00199 0.00020 -0.00164 2.09306 A7 2.08665 0.00017 -0.00105 -0.00061 -0.00133 2.08532 A8 2.08115 0.00023 -0.00937 -0.00282 -0.01097 2.07018 A9 2.11522 -0.00040 0.01035 0.00345 0.01226 2.12748 A10 2.08989 -0.00002 -0.00065 0.00010 -0.00052 2.08936 A11 2.08202 -0.00009 0.00728 0.00180 0.00817 2.09019 A12 2.11082 0.00011 -0.00646 -0.00189 -0.00750 2.10332 A13 2.09801 -0.00006 0.00124 0.00055 0.00158 2.09959 A14 2.09418 -0.00005 -0.00132 -0.00056 -0.00177 2.09241 A15 2.09098 0.00012 0.00009 0.00001 0.00020 2.09117 A16 2.09646 0.00003 -0.00096 0.00002 -0.00085 2.09561 A17 2.09520 -0.00013 -0.00021 -0.00017 -0.00042 2.09478 A18 2.09150 0.00011 0.00117 0.00016 0.00128 2.09279 A19 1.96909 -0.00019 0.00913 -0.00087 0.00847 1.97756 A20 1.70265 0.00029 -0.00627 -0.00051 -0.00873 1.69391 A21 1.87191 0.00006 -0.00550 0.00222 -0.00298 1.86892 A22 2.15208 0.00058 -0.00118 0.00121 -0.00394 2.14815 A23 1.88712 -0.00008 0.00532 0.00161 0.00660 1.89372 A24 1.94697 -0.00005 0.00027 -0.00193 -0.00186 1.94511 A25 1.96626 -0.00002 -0.00254 -0.00074 -0.00296 1.96330 A26 1.88795 0.00012 -0.00261 0.00114 -0.00151 1.88644 A27 1.91608 0.00010 -0.00416 0.00083 -0.00310 1.91298 A28 1.85812 -0.00006 0.00351 -0.00085 0.00264 1.86076 A29 2.02058 -0.00019 0.01179 0.00132 0.01011 2.03069 A30 1.93630 -0.00022 -0.00347 0.00027 -0.00243 1.93387 A31 1.96149 -0.00005 -0.00528 -0.00066 -0.00541 1.95607 A32 1.82195 0.00024 -0.00846 -0.00255 -0.01029 1.81166 A33 1.80889 0.00014 0.00503 0.00138 0.00762 1.81651 A34 1.90455 0.00013 0.00042 0.00015 0.00037 1.90492 D1 -0.00997 -0.00002 0.00202 -0.00092 0.00105 -0.00892 D2 3.12876 -0.00006 0.00152 -0.00021 0.00128 3.13004 D3 3.13916 0.00001 0.00172 -0.00074 0.00095 3.14011 D4 -0.00530 -0.00002 0.00122 -0.00003 0.00118 -0.00412 D5 -0.00345 0.00004 -0.00129 0.00101 -0.00029 -0.00374 D6 -3.13774 0.00004 -0.00167 0.00034 -0.00131 -3.13905 D7 3.13060 0.00001 -0.00099 0.00084 -0.00019 3.13041 D8 -0.00370 0.00001 -0.00137 0.00017 -0.00120 -0.00490 D9 0.01691 -0.00005 -0.00081 -0.00004 -0.00076 0.01615 D10 -3.10564 -0.00015 0.00302 -0.00105 0.00187 -3.10377 D11 -3.12181 -0.00002 -0.00031 -0.00075 -0.00099 -3.12280 D12 0.03883 -0.00012 0.00352 -0.00176 0.00164 0.04047 D13 -0.01051 0.00011 -0.00111 0.00089 -0.00028 -0.01079 D14 3.09880 0.00009 0.00416 0.00099 0.00506 3.10386 D15 3.11165 0.00022 -0.00524 0.00185 -0.00326 3.10839 D16 -0.06222 0.00019 0.00002 0.00195 0.00208 -0.06014 D17 -2.54646 -0.00009 -0.08191 -0.01996 -0.10220 -2.64867 D18 1.66499 -0.00011 -0.07644 -0.01775 -0.09389 1.57109 D19 -0.47264 -0.00008 -0.07064 -0.01767 -0.08877 -0.56141 D20 0.61450 -0.00019 -0.07787 -0.02094 -0.09935 0.51515 D21 -1.45723 -0.00021 -0.07241 -0.01873 -0.09104 -1.54827 D22 2.68832 -0.00019 -0.06660 -0.01865 -0.08592 2.60240 D23 -0.00275 -0.00010 0.00185 -0.00079 0.00105 -0.00170 D24 3.13294 -0.00007 0.00304 -0.00070 0.00232 3.13525 D25 -3.11152 -0.00007 -0.00378 -0.00097 -0.00463 -3.11615 D26 0.02416 -0.00004 -0.00259 -0.00088 -0.00336 0.02080 D27 -0.79963 0.00025 0.02886 0.00740 0.03657 -0.76306 D28 1.27422 0.00032 0.02910 0.00867 0.03777 1.31199 D29 -2.92027 0.00019 0.03204 0.00571 0.03782 -2.88245 D30 2.30929 0.00022 0.03431 0.00754 0.04208 2.35138 D31 -1.90005 0.00029 0.03455 0.00882 0.04329 -1.85675 D32 0.18865 0.00016 0.03749 0.00585 0.04334 0.23199 D33 0.00978 0.00002 -0.00065 -0.00015 -0.00076 0.00902 D34 -3.13910 0.00002 -0.00027 0.00052 0.00025 -3.13884 D35 -3.12592 -0.00001 -0.00183 -0.00024 -0.00201 -3.12793 D36 0.00839 -0.00001 -0.00146 0.00043 -0.00100 0.00739 D37 1.37031 0.00006 -0.09245 -0.01645 -0.10913 1.26117 D38 -0.59071 -0.00009 -0.08589 -0.01843 -0.10393 -0.69464 D39 1.03153 0.00008 0.00672 -0.00053 0.00552 1.03705 D40 -1.07942 0.00012 0.00495 0.00019 0.00481 -1.07462 D41 -3.10029 0.00006 0.00442 0.00012 0.00417 -3.09612 D42 -1.00700 0.00015 0.00101 -0.00005 0.00079 -1.00621 D43 -3.11795 0.00019 -0.00076 0.00068 0.00008 -3.11787 D44 1.14437 0.00014 -0.00130 0.00060 -0.00056 1.14380 D45 -0.15251 0.00007 0.12403 0.02957 0.15343 0.00092 D46 1.98116 -0.00014 0.12061 0.02885 0.14889 2.13005 D47 -2.30846 0.00015 0.11982 0.02858 0.14830 -2.16016 Item Value Threshold Converged? Maximum Force 0.003507 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.184922 0.001800 NO RMS Displacement 0.040464 0.001200 NO Predicted change in Energy=-3.803288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.771592 -0.921055 -0.184403 2 6 0 1.575581 -1.419599 0.333473 3 6 0 0.481518 -0.566606 0.547458 4 6 0 0.591480 0.797595 0.216914 5 6 0 1.796215 1.291308 -0.309863 6 6 0 2.881914 0.436969 -0.504172 7 1 0 3.614953 -1.589769 -0.345630 8 1 0 1.492570 -2.479939 0.570257 9 1 0 1.882428 2.344269 -0.571930 10 1 0 3.813821 0.827039 -0.910611 11 16 0 -2.075244 0.835557 -0.230464 12 8 0 -1.997361 -0.490610 0.800005 13 8 0 -1.822831 0.497352 -1.625775 14 6 0 -0.577693 1.696028 0.395638 15 1 0 -0.741915 1.938862 1.462467 16 1 0 -0.455545 2.657737 -0.131694 17 6 0 -0.766726 -1.137393 1.151628 18 1 0 -0.736993 -1.065874 2.260719 19 1 0 -0.925254 -2.197138 0.859067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395415 0.000000 3 C 2.430163 1.403695 0.000000 4 C 2.804942 2.428577 1.407976 0.000000 5 C 2.421085 2.794920 2.432134 1.404505 0.000000 6 C 1.399519 2.419710 2.806242 2.428190 1.395132 7 H 1.088316 2.156195 3.415097 3.893245 3.407300 8 H 2.153027 1.089623 2.164160 3.417461 3.884471 9 H 3.406337 3.883377 3.418886 2.163568 1.088503 10 H 2.160892 3.406589 3.895184 3.414039 2.155731 11 S 5.155543 4.328079 3.017989 2.704257 3.899001 12 O 4.888482 3.721100 2.492869 2.949842 4.335696 13 O 5.019776 4.366068 3.341403 3.051974 3.931855 14 C 4.289904 3.787820 2.502896 1.485291 2.509376 15 H 4.820377 4.233754 2.934518 2.152169 3.162686 16 H 4.819227 4.578922 3.425745 2.162850 2.639942 17 C 3.788333 2.497082 1.499644 2.542163 3.821415 18 H 4.278990 3.031072 2.160856 3.068304 4.310608 19 H 4.047701 2.671141 2.175946 3.417787 4.576249 6 7 8 9 10 6 C 0.000000 7 H 2.161053 0.000000 8 H 3.404853 2.477047 0.000000 9 H 2.154381 4.304592 4.972883 0.000000 10 H 1.088943 2.489923 4.303171 2.479308 0.000000 11 S 4.980683 6.186583 4.935885 4.249233 5.928217 12 O 5.135037 5.832556 4.023659 4.997150 6.199374 13 O 4.836969 5.963584 4.967766 4.272076 5.691396 14 C 3.789956 5.378124 4.664244 2.721875 4.663349 15 H 4.388107 5.890904 5.031377 3.345191 5.255699 16 H 4.026064 5.886938 5.539278 2.399623 4.710165 17 C 4.304981 4.652476 2.691624 4.702196 5.393814 18 H 4.795794 5.099702 3.134995 5.149208 5.860918 19 H 4.826124 4.736420 2.451380 5.527677 5.893746 11 12 13 14 15 11 S 0.000000 12 O 1.681264 0.000000 13 O 1.457734 2.625059 0.000000 14 C 1.837137 2.638248 2.659568 0.000000 15 H 2.420963 2.813775 3.575412 1.106373 0.000000 16 H 2.439984 3.627306 2.961252 1.103578 1.772044 17 C 2.741337 1.434026 3.391418 2.938627 3.092018 18 H 3.407689 2.013242 4.327534 3.336465 3.108965 19 H 3.421519 2.016219 3.773640 3.936026 4.183802 16 17 18 19 16 H 0.000000 17 C 4.018304 0.000000 18 H 4.434876 1.111792 0.000000 19 H 4.977153 1.110758 1.811030 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 2.953366 0.457891 0.441516 2 6 0 1.855647 1.303389 0.276198 3 6 0 0.632824 0.799550 -0.194130 4 6 0 0.513619 -0.573719 -0.481043 5 6 0 1.620792 -1.420047 -0.306312 6 6 0 2.835503 -0.905300 0.147459 7 1 0 3.897843 0.857835 0.805437 8 1 0 1.950819 2.361755 0.517197 9 1 0 1.530137 -2.483188 -0.521606 10 1 0 3.690565 -1.566789 0.278226 11 16 0 -2.119413 -0.400662 0.110729 12 8 0 -1.824770 1.211424 -0.264788 13 8 0 -1.807108 -0.736934 1.494338 14 6 0 -0.790711 -1.121934 -0.933009 15 1 0 -0.998489 -0.855106 -1.986428 16 1 0 -0.829346 -2.223198 -0.872942 17 6 0 -0.504661 1.754279 -0.402819 18 1 0 -0.492664 2.162787 -1.436771 19 1 0 -0.481503 2.595927 0.321664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9764955 0.7845393 0.6571512 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 344.3488660155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007688 0.000907 -0.001019 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772018641881E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 -0.000071555 -0.000056268 -0.000050018 2 6 -0.000109222 0.000042601 0.000160676 3 6 0.000775807 0.000452855 -0.000109796 4 6 -0.000239055 -0.000248849 0.000007092 5 6 0.000193507 0.000036823 -0.000004396 6 6 -0.000028638 0.000078133 0.000067160 7 1 0.000086548 0.000053431 0.000004501 8 1 -0.000048049 0.000031253 0.000055220 9 1 -0.000063483 -0.000033798 -0.000047000 10 1 0.000067042 -0.000079729 -0.000050859 11 16 0.000603379 -0.001475817 0.002859856 12 8 0.000667539 0.002583270 -0.002559757 13 8 -0.000124039 -0.000810228 -0.000387696 14 6 -0.000959516 -0.000467259 -0.000016964 15 1 0.000365820 0.000159827 -0.000089512 16 1 -0.000037078 0.000297268 0.000087375 17 6 -0.001418630 -0.000675871 0.000399848 18 1 0.000229879 -0.000071783 -0.000129288 19 1 0.000109745 0.000184141 -0.000196442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002859856 RMS 0.000731294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003261850 RMS 0.000390141 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.22D-04 DEPred=-3.80D-05 R= 3.19D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 2.4000D+00 1.1773D+00 Trust test= 3.19D+00 RLast= 3.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00735 0.01539 0.01739 0.01843 Eigenvalues --- 0.02085 0.02098 0.02114 0.02117 0.02126 Eigenvalues --- 0.02130 0.04623 0.05702 0.06553 0.07577 Eigenvalues --- 0.08292 0.09417 0.10472 0.12406 0.12733 Eigenvalues --- 0.15608 0.15998 0.16000 0.16010 0.16416 Eigenvalues --- 0.17435 0.20186 0.22000 0.22613 0.23222 Eigenvalues --- 0.23727 0.24920 0.28816 0.32450 0.32758 Eigenvalues --- 0.32894 0.33766 0.34760 0.34900 0.34935 Eigenvalues --- 0.35012 0.35074 0.39756 0.41545 0.43104 Eigenvalues --- 0.43993 0.45820 0.46288 0.48352 0.50741 Eigenvalues --- 0.79066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.31665068D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.30217 -0.79251 -0.95706 0.76162 -0.31422 Iteration 1 RMS(Cart)= 0.06798408 RMS(Int)= 0.01178635 Iteration 2 RMS(Cart)= 0.01179083 RMS(Int)= 0.00257495 Iteration 3 RMS(Cart)= 0.00018656 RMS(Int)= 0.00256988 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00256988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63695 0.00003 -0.00302 -0.00034 -0.00304 2.63391 R2 2.64471 0.00001 0.00192 -0.00017 0.00263 2.64734 R3 2.05662 0.00003 -0.00002 -0.00003 -0.00005 2.05657 R4 2.65260 -0.00020 0.00416 0.00003 0.00364 2.65624 R5 2.05909 -0.00001 0.00012 -0.00007 0.00005 2.05914 R6 2.66069 -0.00024 -0.00284 0.00014 -0.00337 2.65732 R7 2.83392 0.00042 0.00138 0.00162 0.00144 2.83535 R8 2.65413 0.00016 0.00359 0.00065 0.00392 2.65805 R9 2.80679 0.00015 0.00039 0.00071 0.00299 2.80978 R10 2.63642 0.00004 -0.00286 -0.00016 -0.00246 2.63396 R11 2.05697 -0.00003 0.00015 0.00009 0.00024 2.05721 R12 2.05780 0.00005 -0.00033 0.00005 -0.00028 2.05753 R13 3.17713 -0.00326 -0.00351 -0.00315 -0.00742 3.16971 R14 2.75472 0.00054 0.00116 0.00028 0.00143 2.75615 R15 3.47169 -0.00052 -0.00115 -0.00349 -0.00271 3.46898 R16 2.70992 -0.00037 -0.00076 -0.00202 -0.00491 2.70501 R17 2.09074 -0.00011 0.00008 0.00038 0.00046 2.09120 R18 2.08546 0.00021 0.00208 -0.00017 0.00191 2.08737 R19 2.10098 -0.00013 0.00335 -0.00061 0.00274 2.10372 R20 2.09903 -0.00014 0.00239 -0.00061 0.00178 2.10081 A1 2.09329 -0.00002 -0.00067 -0.00014 -0.00067 2.09262 A2 2.09398 0.00010 0.00141 0.00025 0.00158 2.09557 A3 2.09589 -0.00008 -0.00074 -0.00010 -0.00091 2.09498 A4 2.10309 -0.00005 0.00251 0.00070 0.00188 2.10497 A5 2.08704 0.00009 0.00000 -0.00030 0.00036 2.08740 A6 2.09306 -0.00004 -0.00250 -0.00040 -0.00224 2.09082 A7 2.08532 0.00020 -0.00198 -0.00033 -0.00075 2.08458 A8 2.07018 0.00000 -0.01666 -0.00495 -0.01622 2.05396 A9 2.12748 -0.00019 0.01856 0.00539 0.01700 2.14448 A10 2.08936 -0.00009 -0.00092 -0.00052 -0.00141 2.08796 A11 2.09019 -0.00006 0.01236 0.00312 0.01186 2.10205 A12 2.10332 0.00015 -0.01124 -0.00256 -0.01028 2.09304 A13 2.09959 -0.00003 0.00245 0.00062 0.00224 2.10183 A14 2.09241 -0.00003 -0.00258 -0.00032 -0.00248 2.08993 A15 2.09117 0.00006 0.00013 -0.00030 0.00025 2.09142 A16 2.09561 -0.00001 -0.00137 -0.00032 -0.00130 2.09431 A17 2.09478 -0.00010 -0.00047 -0.00011 -0.00077 2.09400 A18 2.09279 0.00010 0.00184 0.00043 0.00207 2.09486 A19 1.97756 -0.00065 0.01398 -0.00630 0.00841 1.98597 A20 1.69391 0.00031 -0.01295 -0.00143 -0.02170 1.67221 A21 1.86892 0.00059 -0.00484 0.00328 -0.00088 1.86804 A22 2.14815 0.00082 -0.00532 0.00075 -0.01959 2.12856 A23 1.89372 -0.00018 0.01004 0.00303 0.01203 1.90575 A24 1.94511 -0.00007 -0.00225 -0.00236 -0.00515 1.93996 A25 1.96330 0.00005 -0.00447 0.00024 -0.00315 1.96015 A26 1.88644 0.00016 -0.00312 -0.00017 -0.00349 1.88295 A27 1.91298 0.00022 -0.00474 0.00144 -0.00247 1.91051 A28 1.86076 -0.00017 0.00421 -0.00223 0.00185 1.86261 A29 2.03069 -0.00048 0.01579 0.00132 0.00433 2.03502 A30 1.93387 -0.00008 -0.00373 0.00029 -0.00001 1.93386 A31 1.95607 -0.00003 -0.00857 -0.00200 -0.00837 1.94771 A32 1.81166 0.00028 -0.01513 -0.00377 -0.01550 1.79616 A33 1.81651 0.00028 0.01145 0.00318 0.01940 1.83591 A34 1.90492 0.00009 0.00020 0.00105 0.00046 1.90537 D1 -0.00892 -0.00003 0.00160 -0.00008 0.00138 -0.00753 D2 3.13004 -0.00006 0.00189 -0.00055 0.00119 3.13123 D3 3.14011 0.00000 0.00166 -0.00086 0.00075 3.14086 D4 -0.00412 -0.00003 0.00194 -0.00133 0.00055 -0.00357 D5 -0.00374 0.00004 -0.00066 -0.00010 -0.00077 -0.00451 D6 -3.13905 0.00005 -0.00186 0.00039 -0.00139 -3.14044 D7 3.13041 0.00001 -0.00071 0.00068 -0.00012 3.13029 D8 -0.00490 0.00003 -0.00191 0.00117 -0.00075 -0.00565 D9 0.01615 -0.00004 -0.00080 0.00007 -0.00054 0.01560 D10 -3.10377 -0.00018 0.00301 -0.00551 -0.00293 -3.10670 D11 -3.12280 -0.00001 -0.00109 0.00053 -0.00035 -3.12315 D12 0.04047 -0.00015 0.00273 -0.00504 -0.00274 0.03773 D13 -0.01079 0.00010 -0.00092 0.00013 -0.00087 -0.01166 D14 3.10386 0.00006 0.00640 0.00189 0.00821 3.11208 D15 3.10839 0.00025 -0.00527 0.00577 0.00121 3.10960 D16 -0.06014 0.00021 0.00205 0.00752 0.01029 -0.04985 D17 -2.64867 -0.00007 -0.15023 -0.03682 -0.18757 -2.83623 D18 1.57109 -0.00004 -0.13853 -0.03300 -0.17019 1.40090 D19 -0.56141 -0.00008 -0.12998 -0.03315 -0.16493 -0.72634 D20 0.51515 -0.00022 -0.14607 -0.04246 -0.18979 0.32536 D21 -1.54827 -0.00019 -0.13438 -0.03864 -0.17242 -1.72069 D22 2.60240 -0.00023 -0.12583 -0.03879 -0.16715 2.43525 D23 -0.00170 -0.00009 0.00189 -0.00031 0.00149 -0.00021 D24 3.13525 -0.00008 0.00347 -0.00038 0.00302 3.13827 D25 -3.11615 -0.00005 -0.00594 -0.00217 -0.00789 -3.12404 D26 0.02080 -0.00004 -0.00435 -0.00223 -0.00636 0.01444 D27 -0.76306 0.00027 0.05436 0.01226 0.06787 -0.69519 D28 1.31199 0.00031 0.05553 0.01255 0.06808 1.38007 D29 -2.88245 0.00008 0.05627 0.00821 0.06472 -2.81773 D30 2.35138 0.00022 0.06194 0.01406 0.07712 2.42850 D31 -1.85675 0.00027 0.06312 0.01435 0.07733 -1.77942 D32 0.23199 0.00004 0.06385 0.01000 0.07396 0.30596 D33 0.00902 0.00002 -0.00108 0.00030 -0.00066 0.00836 D34 -3.13884 0.00001 0.00011 -0.00019 -0.00005 -3.13889 D35 -3.12793 0.00001 -0.00266 0.00037 -0.00218 -3.13011 D36 0.00739 0.00000 -0.00147 -0.00013 -0.00157 0.00582 D37 1.26117 0.00052 -0.16164 -0.03154 -0.19364 1.06753 D38 -0.69464 -0.00010 -0.15393 -0.03257 -0.18396 -0.87860 D39 1.03705 -0.00014 0.00823 -0.00305 0.00266 1.03971 D40 -1.07462 -0.00004 0.00692 -0.00187 0.00393 -1.07069 D41 -3.09612 -0.00005 0.00619 0.00011 0.00497 -3.09115 D42 -1.00621 0.00028 -0.00021 0.00341 0.00252 -1.00369 D43 -3.11787 0.00037 -0.00152 0.00459 0.00379 -3.11408 D44 1.14380 0.00036 -0.00225 0.00657 0.00483 1.14864 D45 0.00092 0.00009 0.22692 0.05453 0.28007 0.28099 D46 2.13005 -0.00010 0.22063 0.05291 0.27126 2.40131 D47 -2.16016 0.00022 0.21948 0.05383 0.27300 -1.88717 Item Value Threshold Converged? Maximum Force 0.003262 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.338898 0.001800 NO RMS Displacement 0.074863 0.001200 NO Predicted change in Energy=-5.903116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780535 -0.915132 -0.155838 2 6 0 1.577747 -1.411641 0.343635 3 6 0 0.476097 -0.559778 0.534587 4 6 0 0.588570 0.801205 0.199239 5 6 0 1.804113 1.294148 -0.308627 6 6 0 2.894376 0.442913 -0.480353 7 1 0 3.628136 -1.582425 -0.299592 8 1 0 1.491580 -2.470654 0.585296 9 1 0 1.892262 2.346815 -0.571762 10 1 0 3.833016 0.831933 -0.871629 11 16 0 -2.102153 0.841730 -0.166067 12 8 0 -1.978337 -0.402335 0.952162 13 8 0 -1.899317 0.414855 -1.545862 14 6 0 -0.574167 1.714432 0.356873 15 1 0 -0.701720 2.019888 1.412820 16 1 0 -0.460967 2.642712 -0.231005 17 6 0 -0.771649 -1.154121 1.118625 18 1 0 -0.685899 -1.245211 2.224813 19 1 0 -0.989710 -2.154600 0.685768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393805 0.000000 3 C 2.431747 1.405619 0.000000 4 C 2.806529 2.428170 1.406195 0.000000 5 C 2.420262 2.792487 2.431394 1.406579 0.000000 6 C 1.400913 2.419057 2.807768 2.430424 1.393831 7 H 1.088289 2.155691 3.417164 3.894803 3.406144 8 H 2.151821 1.089648 2.164537 3.416069 3.882076 9 H 3.406218 3.881090 3.417282 2.164016 1.088630 10 H 2.161553 3.405397 3.896564 3.416743 2.155705 11 S 5.189153 4.345013 3.017037 2.715710 3.934961 12 O 4.912991 3.746296 2.494675 2.933328 4.332963 13 O 5.059846 4.358470 3.304659 3.063368 4.002411 14 C 4.293193 3.795160 2.511308 1.486872 2.505143 15 H 4.816755 4.256115 2.968707 2.150072 3.125583 16 H 4.813651 4.574313 3.423472 2.162818 2.637277 17 C 3.781452 2.487285 1.500405 2.553187 3.829572 18 H 4.218129 2.947986 2.162618 3.148815 4.366557 19 H 4.057010 2.694602 2.171382 3.385921 4.548421 6 7 8 9 10 6 C 0.000000 7 H 2.161729 0.000000 8 H 3.404749 2.477267 0.000000 9 H 2.153469 4.304214 4.970647 0.000000 10 H 1.088797 2.489644 4.302561 2.480184 0.000000 11 S 5.022263 6.223389 4.944831 4.287799 5.976968 12 O 5.148774 5.864473 4.056212 4.986151 6.214616 13 O 4.910762 6.007916 4.936211 4.365479 5.786898 14 C 3.787941 5.381409 4.672733 2.710266 4.659537 15 H 4.359227 5.886991 5.065602 3.282406 5.214765 16 H 4.019902 5.880242 5.534013 2.396113 4.703999 17 C 4.306621 4.642509 2.672060 4.712789 5.395226 18 H 4.794377 5.009714 2.988501 5.231672 5.858590 19 H 4.815914 4.756346 2.503355 5.490890 5.882478 11 12 13 14 15 11 S 0.000000 12 O 1.677339 0.000000 13 O 1.458492 2.629481 0.000000 14 C 1.835705 2.608978 2.658067 0.000000 15 H 2.417054 2.776530 3.572697 1.106615 0.000000 16 H 2.437467 3.602028 2.959906 1.104589 1.774269 17 C 2.721047 1.431429 3.291324 2.974536 3.188381 18 H 3.475256 2.000119 4.294903 3.501595 3.364588 19 H 3.307740 2.029477 3.522734 3.905157 4.247104 16 17 18 19 16 H 0.000000 17 C 4.041530 0.000000 18 H 4.604083 1.113240 0.000000 19 H 4.912661 1.111698 1.813271 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 2.969101 0.485132 0.406470 2 6 0 1.856273 1.310314 0.253568 3 6 0 0.627029 0.781618 -0.176784 4 6 0 0.520146 -0.596356 -0.435912 5 6 0 1.646272 -1.423644 -0.274971 6 6 0 2.863880 -0.885897 0.138578 7 1 0 3.916770 0.903889 0.739546 8 1 0 1.941076 2.374343 0.472624 9 1 0 1.564802 -2.491179 -0.472073 10 1 0 3.732087 -1.531873 0.258627 11 16 0 -2.134751 -0.400710 0.101045 12 8 0 -1.826267 1.163890 -0.418887 13 8 0 -1.843040 -0.619626 1.513199 14 6 0 -0.778887 -1.185307 -0.855957 15 1 0 -0.971352 -1.002652 -1.930290 16 1 0 -0.810158 -2.279642 -0.709085 17 6 0 -0.515436 1.736243 -0.363010 18 1 0 -0.433300 2.265562 -1.338908 19 1 0 -0.559727 2.486180 0.456445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0101199 0.7760482 0.6520098 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 344.3037938996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015781 0.001908 -0.001377 Ang= 1.83 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) = -0.773465104808E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-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 0.000319020 0.000624982 -0.000388735 2 6 -0.000526702 0.000066764 0.000191720 3 6 0.001367307 0.000477726 0.000373574 4 6 -0.000189615 0.000522824 -0.000212687 5 6 -0.000383451 -0.000021264 0.000185983 6 6 -0.000016599 -0.000606163 0.000172579 7 1 0.000072098 0.000043775 0.000040713 8 1 0.000027019 0.000008210 0.000080682 9 1 -0.000025366 -0.000080388 -0.000065548 10 1 0.000035418 -0.000039840 -0.000047975 11 16 0.001054154 0.001959555 0.002383560 12 8 -0.000119675 -0.000112550 -0.002088237 13 8 -0.000462115 -0.001600061 -0.000596379 14 6 -0.000677759 -0.000194494 -0.000941403 15 1 0.000376508 0.000208836 -0.000001287 16 1 0.000107852 0.000031545 0.000384398 17 6 -0.001197289 -0.001662433 0.001142427 18 1 0.000117844 -0.000124049 -0.000491524 19 1 0.000121351 0.000497026 -0.000121860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383560 RMS 0.000726621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001493758 RMS 0.000395002 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 14 15 DE= -1.45D-04 DEPred=-5.90D-05 R= 2.45D+00 TightC=F SS= 1.41D+00 RLast= 7.19D-01 DXNew= 2.4000D+00 2.1571D+00 Trust test= 2.45D+00 RLast= 7.19D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00025 0.00752 0.01530 0.01777 0.01847 Eigenvalues --- 0.02086 0.02098 0.02114 0.02117 0.02126 Eigenvalues --- 0.02130 0.04627 0.05630 0.06601 0.07581 Eigenvalues --- 0.08597 0.09522 0.10436 0.12479 0.12843 Eigenvalues --- 0.15651 0.15998 0.16001 0.16012 0.16329 Eigenvalues --- 0.17422 0.20266 0.22000 0.22642 0.23403 Eigenvalues --- 0.24371 0.25153 0.28731 0.32451 0.32773 Eigenvalues --- 0.32916 0.33891 0.34901 0.34910 0.34975 Eigenvalues --- 0.35067 0.35182 0.39817 0.41532 0.43834 Eigenvalues --- 0.44252 0.45909 0.46301 0.48345 0.51278 Eigenvalues --- 0.80434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.37589348D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33069 1.27093 0.87476 -1.78852 0.31214 Iteration 1 RMS(Cart)= 0.02048448 RMS(Int)= 0.00221636 Iteration 2 RMS(Cart)= 0.00044544 RMS(Int)= 0.00218552 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00218552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63391 0.00035 -0.00096 -0.00009 -0.00077 2.63314 R2 2.64734 -0.00063 0.00008 -0.00021 0.00064 2.64798 R3 2.05657 0.00002 -0.00005 0.00003 -0.00002 2.05655 R4 2.65624 -0.00026 0.00102 0.00044 0.00097 2.65721 R5 2.05914 0.00001 -0.00013 0.00012 -0.00001 2.05912 R6 2.65732 0.00047 0.00017 -0.00030 -0.00067 2.65666 R7 2.83535 0.00121 -0.00037 0.00199 0.00030 2.83565 R8 2.65805 -0.00034 0.00102 0.00013 0.00087 2.65892 R9 2.80978 -0.00026 -0.00215 0.00093 0.00042 2.81020 R10 2.63396 0.00012 -0.00096 -0.00024 -0.00072 2.63324 R11 2.05721 -0.00006 0.00003 -0.00002 0.00002 2.05723 R12 2.05753 0.00003 -0.00011 0.00001 -0.00011 2.05742 R13 3.16971 -0.00071 0.00316 -0.00370 -0.00127 3.16845 R14 2.75615 0.00097 -0.00116 0.00143 0.00027 2.75642 R15 3.46898 -0.00051 0.00177 -0.00302 0.00043 3.46941 R16 2.70501 0.00025 0.00331 -0.00258 -0.00111 2.70390 R17 2.09120 0.00001 -0.00016 0.00024 0.00008 2.09128 R18 2.08737 -0.00017 0.00091 -0.00037 0.00053 2.08791 R19 2.10372 -0.00047 0.00160 -0.00080 0.00080 2.10452 R20 2.10081 -0.00042 0.00140 -0.00083 0.00057 2.10137 A1 2.09262 -0.00002 0.00005 -0.00035 -0.00017 2.09244 A2 2.09557 0.00007 -0.00013 0.00062 0.00043 2.09599 A3 2.09498 -0.00005 0.00008 -0.00027 -0.00025 2.09473 A4 2.10497 0.00002 0.00104 0.00043 0.00033 2.10530 A5 2.08740 -0.00001 -0.00009 -0.00022 0.00026 2.08765 A6 2.09082 -0.00001 -0.00095 -0.00021 -0.00059 2.09023 A7 2.08458 -0.00005 -0.00137 -0.00002 -0.00004 2.08453 A8 2.05396 -0.00015 -0.00282 -0.00479 -0.00298 2.05098 A9 2.14448 0.00021 0.00408 0.00495 0.00306 2.14754 A10 2.08796 -0.00013 0.00017 -0.00068 -0.00049 2.08747 A11 2.10205 0.00034 0.00312 0.00348 0.00351 2.10556 A12 2.09304 -0.00021 -0.00322 -0.00277 -0.00298 2.09005 A13 2.10183 0.00011 0.00045 0.00084 0.00059 2.10242 A14 2.08993 -0.00005 -0.00039 -0.00064 -0.00068 2.08925 A15 2.09142 -0.00006 -0.00005 -0.00021 0.00009 2.09151 A16 2.09431 0.00008 -0.00034 -0.00021 -0.00021 2.09410 A17 2.09400 -0.00009 0.00030 -0.00035 -0.00022 2.09378 A18 2.09486 0.00001 0.00004 0.00057 0.00044 2.09529 A19 1.98597 -0.00149 0.01018 -0.00809 0.00268 1.98865 A20 1.67221 0.00076 0.00519 -0.00414 -0.00529 1.66692 A21 1.86804 0.00111 -0.00746 0.00545 -0.00148 1.86655 A22 2.12856 0.00050 0.01001 -0.00493 -0.00742 2.12114 A23 1.90575 -0.00019 0.00148 0.00392 0.00426 1.91001 A24 1.93996 -0.00017 0.00379 -0.00441 -0.00097 1.93899 A25 1.96015 0.00003 -0.00276 0.00024 -0.00150 1.95865 A26 1.88295 0.00013 -0.00227 0.00069 -0.00163 1.88132 A27 1.91051 0.00042 -0.00444 0.00243 -0.00127 1.90923 A28 1.86261 -0.00021 0.00403 -0.00292 0.00096 1.86357 A29 2.03502 -0.00084 0.01259 -0.00269 -0.00099 2.03404 A30 1.93386 0.00014 -0.00358 0.00119 0.00063 1.93450 A31 1.94771 0.00001 -0.00145 -0.00197 -0.00165 1.94605 A32 1.79616 0.00025 -0.00288 -0.00359 -0.00361 1.79255 A33 1.83591 0.00046 -0.00494 0.00638 0.00554 1.84145 A34 1.90537 0.00005 -0.00007 0.00095 0.00019 1.90556 D1 -0.00753 -0.00005 0.00129 -0.00086 0.00030 -0.00723 D2 3.13123 -0.00007 0.00127 -0.00089 0.00025 3.13148 D3 3.14086 -0.00003 0.00171 -0.00134 0.00031 3.14117 D4 -0.00357 -0.00005 0.00168 -0.00137 0.00026 -0.00330 D5 -0.00451 0.00003 -0.00076 0.00052 -0.00026 -0.00476 D6 -3.14044 0.00006 -0.00157 0.00091 -0.00059 -3.14103 D7 3.13029 0.00001 -0.00117 0.00101 -0.00026 3.13002 D8 -0.00565 0.00004 -0.00198 0.00139 -0.00060 -0.00624 D9 0.01560 0.00000 -0.00053 0.00046 0.00014 0.01575 D10 -3.10670 -0.00030 0.00576 -0.00747 -0.00208 -3.10878 D11 -3.12315 0.00002 -0.00050 0.00049 0.00019 -3.12296 D12 0.03773 -0.00028 0.00578 -0.00744 -0.00203 0.03570 D13 -0.01166 0.00006 -0.00078 0.00028 -0.00062 -0.01229 D14 3.11208 -0.00003 -0.00005 0.00205 0.00187 3.11395 D15 3.10960 0.00038 -0.00729 0.00852 0.00165 3.11125 D16 -0.04985 0.00028 -0.00656 0.01029 0.00415 -0.04570 D17 -2.83623 -0.00016 0.00273 -0.05117 -0.04899 -2.88522 D18 1.40090 -0.00002 0.00039 -0.04552 -0.04407 1.35683 D19 -0.72634 -0.00018 0.00423 -0.04620 -0.04360 -0.76994 D20 0.32536 -0.00047 0.00919 -0.05933 -0.05126 0.27410 D21 -1.72069 -0.00033 0.00685 -0.05368 -0.04633 -1.76703 D22 2.43525 -0.00049 0.01069 -0.05436 -0.04587 2.38938 D23 -0.00021 -0.00008 0.00134 -0.00061 0.00068 0.00047 D24 3.13827 -0.00009 0.00228 -0.00103 0.00118 3.13945 D25 -3.12404 0.00001 0.00030 -0.00243 -0.00186 -3.12590 D26 0.01444 0.00000 0.00125 -0.00285 -0.00136 0.01307 D27 -0.69519 0.00042 0.00086 0.01840 0.02019 -0.67500 D28 1.38007 0.00036 0.00126 0.01905 0.02028 1.40036 D29 -2.81773 -0.00001 0.00717 0.01244 0.01983 -2.79790 D30 2.42850 0.00033 0.00174 0.02019 0.02271 2.45122 D31 -1.77942 0.00027 0.00215 0.02084 0.02281 -1.75661 D32 0.30596 -0.00010 0.00805 0.01423 0.02235 0.32831 D33 0.00836 0.00003 -0.00056 0.00021 -0.00023 0.00813 D34 -3.13889 0.00000 0.00025 -0.00018 0.00010 -3.13880 D35 -3.13011 0.00004 -0.00150 0.00063 -0.00074 -3.13085 D36 0.00582 0.00002 -0.00069 0.00025 -0.00040 0.00541 D37 1.06753 0.00141 -0.00246 -0.04316 -0.04599 1.02154 D38 -0.87860 0.00018 -0.00006 -0.04490 -0.04235 -0.92095 D39 1.03971 -0.00060 0.00276 -0.00538 -0.00465 1.03506 D40 -1.07069 -0.00036 -0.00135 -0.00275 -0.00498 -1.07567 D41 -3.09115 -0.00041 -0.00246 -0.00095 -0.00456 -3.09571 D42 -1.00369 0.00041 -0.00806 0.00353 -0.00506 -1.00875 D43 -3.11408 0.00065 -0.01217 0.00616 -0.00540 -3.11948 D44 1.14864 0.00060 -0.01329 0.00795 -0.00497 1.14366 D45 0.28099 -0.00003 -0.00424 0.07601 0.07044 0.35143 D46 2.40131 -0.00016 -0.00320 0.07335 0.06805 2.46936 D47 -1.88717 0.00017 -0.00604 0.07534 0.06887 -1.81830 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.089599 0.001800 NO RMS Displacement 0.020447 0.001200 NO Predicted change in Energy=-1.398575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783813 -0.913544 -0.147621 2 6 0 1.579533 -1.410084 0.347059 3 6 0 0.475658 -0.558880 0.531789 4 6 0 0.588053 0.801317 0.194706 5 6 0 1.806177 1.294457 -0.308038 6 6 0 2.897901 0.444486 -0.473561 7 1 0 3.632774 -1.580055 -0.286826 8 1 0 1.492871 -2.468725 0.590136 9 1 0 1.894450 2.347045 -0.571483 10 1 0 3.838128 0.833686 -0.860670 11 16 0 -2.110405 0.843171 -0.145270 12 8 0 -1.968816 -0.381546 0.991057 13 8 0 -1.924662 0.397828 -1.521784 14 6 0 -0.572989 1.718103 0.346153 15 1 0 -0.689892 2.042442 1.397738 16 1 0 -0.463089 2.635244 -0.260079 17 6 0 -0.773020 -1.158395 1.108914 18 1 0 -0.675672 -1.292625 2.210162 19 1 0 -1.008298 -2.139193 0.640702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393396 0.000000 3 C 2.432070 1.406135 0.000000 4 C 2.807009 2.428279 1.405843 0.000000 5 C 2.420077 2.791965 2.431142 1.407042 0.000000 6 C 1.401249 2.418872 2.807977 2.430907 1.393453 7 H 1.088279 2.155574 3.417647 3.895271 3.405837 8 H 2.151606 1.089641 2.164632 3.415880 3.881549 9 H 3.406180 3.880581 3.416808 2.164022 1.088639 10 H 2.161673 3.405051 3.896716 3.417288 2.155583 11 S 5.199945 4.351459 3.018589 2.720112 3.945855 12 O 4.916004 3.750120 2.493557 2.927613 4.329804 13 O 5.077180 4.363542 3.300604 3.069671 4.024461 14 C 4.293891 3.797224 2.513717 1.487095 2.503572 15 H 4.815871 4.263116 2.979136 2.149609 3.114404 16 H 4.811332 4.572265 3.422094 2.162179 2.636205 17 C 3.780198 2.485614 1.500562 2.555145 3.830991 18 H 4.203675 2.927610 2.163534 3.169172 4.381084 19 H 4.062484 2.704569 2.170570 3.375477 4.539970 6 7 8 9 10 6 C 0.000000 7 H 2.161868 0.000000 8 H 3.404756 2.477496 0.000000 9 H 2.153191 4.304057 4.970137 0.000000 10 H 1.088741 2.489500 4.302440 2.480276 0.000000 11 S 5.034864 6.235076 4.949048 4.299088 5.991405 12 O 5.149016 5.869175 4.062059 4.981120 6.215005 13 O 4.935389 6.026793 4.935267 4.391825 5.816940 14 C 3.786965 5.382095 4.675129 2.706635 4.657958 15 H 4.350572 5.886058 5.076150 3.263346 5.202352 16 H 4.017617 5.877547 5.531649 2.395417 4.701786 17 C 4.306868 4.640788 2.668400 4.714577 5.395400 18 H 4.794825 4.988013 2.951317 5.252644 5.858805 19 H 4.814080 4.765763 2.523290 5.479202 5.880474 11 12 13 14 15 11 S 0.000000 12 O 1.676669 0.000000 13 O 1.458637 2.631301 0.000000 14 C 1.835934 2.602453 2.656941 0.000000 15 H 2.415985 2.770696 3.571137 1.106658 0.000000 16 H 2.436874 3.596328 2.955355 1.104872 1.775165 17 C 2.714377 1.430843 3.266295 2.982626 3.214917 18 H 3.488287 1.997124 4.283110 3.542535 3.432624 19 H 3.275193 2.033387 3.457245 3.892940 4.261521 16 17 18 19 16 H 0.000000 17 C 4.044984 0.000000 18 H 4.644937 1.113662 0.000000 19 H 4.889162 1.111999 1.813980 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 2.974266 0.491064 0.397035 2 6 0 1.858183 1.311767 0.247511 3 6 0 0.627031 0.777274 -0.171772 4 6 0 0.522260 -0.601995 -0.422837 5 6 0 1.652703 -1.424911 -0.265753 6 6 0 2.871312 -0.881906 0.136550 7 1 0 3.922995 0.913998 0.721673 8 1 0 1.940885 2.377202 0.460408 9 1 0 1.572952 -2.493507 -0.457785 10 1 0 3.742447 -1.524407 0.253486 11 16 0 -2.140146 -0.398680 0.096074 12 8 0 -1.821684 1.151764 -0.457032 13 8 0 -1.858877 -0.590582 1.514412 14 6 0 -0.775365 -1.201165 -0.833465 15 1 0 -0.962993 -1.043793 -1.912688 16 1 0 -0.805363 -2.291975 -0.660328 17 6 0 -0.517572 1.730895 -0.351152 18 1 0 -0.419975 2.291333 -1.308558 19 1 0 -0.581039 2.454424 0.490882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0198275 0.7734679 0.6502377 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 344.2766305649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003996 0.000768 -0.000091 Ang= 0.47 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) = -0.773591800614E-01 A.U. after 16 cycles NFock= 15 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 0.000420359 0.000775999 -0.000487698 2 6 -0.000734630 0.000120553 0.000238667 3 6 0.001564735 0.000494915 0.000411642 4 6 -0.000155402 0.000549698 -0.000241300 5 6 -0.000496117 0.000002863 0.000229956 6 6 0.000043000 -0.000792977 0.000202795 7 1 0.000070861 0.000039818 0.000057627 8 1 0.000044563 0.000005551 0.000089924 9 1 -0.000006839 -0.000075096 -0.000085902 10 1 0.000042653 -0.000029676 -0.000060306 11 16 0.001376833 0.003078445 0.002219364 12 8 -0.000291948 -0.000944080 -0.001946807 13 8 -0.000602732 -0.001923699 -0.000668009 14 6 -0.000899253 -0.000100765 -0.001143339 15 1 0.000429990 0.000234268 0.000013194 16 1 0.000119392 0.000002258 0.000479669 17 6 -0.001179187 -0.001933523 0.001393976 18 1 0.000109311 -0.000133722 -0.000638999 19 1 0.000144410 0.000629170 -0.000064454 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078445 RMS 0.000858413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001795435 RMS 0.000464765 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 15 16 DE= -1.27D-05 DEPred=-1.40D-05 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 3.6278D+00 5.5737D-01 Trust test= 9.06D-01 RLast= 1.86D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00042 0.00735 0.01528 0.01783 0.01849 Eigenvalues --- 0.02086 0.02098 0.02114 0.02116 0.02123 Eigenvalues --- 0.02130 0.04639 0.05629 0.06540 0.07580 Eigenvalues --- 0.08716 0.09533 0.10381 0.12477 0.12807 Eigenvalues --- 0.15719 0.16001 0.16003 0.16013 0.16298 Eigenvalues --- 0.17248 0.20339 0.21999 0.22648 0.23488 Eigenvalues --- 0.23717 0.24679 0.28589 0.32448 0.32660 Eigenvalues --- 0.32917 0.33519 0.34900 0.34914 0.34978 Eigenvalues --- 0.35060 0.35300 0.39849 0.41597 0.43829 Eigenvalues --- 0.44417 0.45909 0.46279 0.48129 0.51361 Eigenvalues --- 0.70902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.60490781D-05. DidBck=F Rises=F RFO-DIIS coefs: 6.56311 -8.09887 2.38378 -0.59079 0.74277 Iteration 1 RMS(Cart)= 0.06923601 RMS(Int)= 0.02658446 Iteration 2 RMS(Cart)= 0.02100131 RMS(Int)= 0.00479419 Iteration 3 RMS(Cart)= 0.00074356 RMS(Int)= 0.00475336 Iteration 4 RMS(Cart)= 0.00000309 RMS(Int)= 0.00475336 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63314 0.00044 0.00466 -0.00094 0.00310 2.63623 R2 2.64798 -0.00077 -0.00384 0.00098 -0.00457 2.64341 R3 2.05655 0.00002 0.00008 -0.00005 0.00003 2.05658 R4 2.65721 -0.00038 -0.00528 -0.00129 -0.00550 2.65171 R5 2.05912 0.00001 -0.00015 -0.00028 -0.00043 2.05869 R6 2.65666 0.00061 0.00561 -0.00078 0.00681 2.66347 R7 2.83565 0.00139 -0.00189 0.00083 0.00233 2.83798 R8 2.65892 -0.00035 -0.00658 0.00285 -0.00313 2.65580 R9 2.81020 -0.00019 -0.00506 0.00424 -0.00406 2.80614 R10 2.63324 0.00021 0.00329 0.00023 0.00243 2.63568 R11 2.05723 -0.00005 -0.00065 0.00046 -0.00019 2.05704 R12 2.05742 0.00005 0.00026 0.00028 0.00055 2.05797 R13 3.16845 0.00000 0.01115 -0.00391 0.00768 3.17612 R14 2.75642 0.00114 -0.00164 0.00059 -0.00105 2.75537 R15 3.46941 -0.00063 0.00891 -0.00425 0.00101 3.47042 R16 2.70390 0.00032 0.00590 -0.00114 0.00847 2.71237 R17 2.09128 0.00004 -0.00093 -0.00001 -0.00094 2.09034 R18 2.08791 -0.00025 -0.00252 0.00115 -0.00136 2.08654 R19 2.10452 -0.00061 -0.00394 -0.00031 -0.00424 2.10027 R20 2.10137 -0.00056 -0.00243 -0.00070 -0.00313 2.09825 A1 2.09244 -0.00002 0.00089 0.00005 0.00070 2.09314 A2 2.09599 0.00006 -0.00184 0.00023 -0.00149 2.09450 A3 2.09473 -0.00004 0.00094 -0.00027 0.00079 2.09552 A4 2.10530 0.00006 -0.00402 0.00051 -0.00092 2.10438 A5 2.08765 -0.00005 0.00067 0.00047 -0.00015 2.08750 A6 2.09023 -0.00001 0.00335 -0.00098 0.00108 2.09130 A7 2.08453 -0.00008 0.00261 0.00100 0.00050 2.08503 A8 2.05098 -0.00026 0.03047 -0.00351 0.01640 2.06737 A9 2.14754 0.00035 -0.03294 0.00248 -0.01682 2.13072 A10 2.08747 -0.00017 0.00107 -0.00115 -0.00024 2.08722 A11 2.10556 0.00043 -0.01522 0.00206 -0.00583 2.09973 A12 2.09005 -0.00026 0.01381 -0.00084 0.00598 2.09603 A13 2.10242 0.00013 -0.00325 0.00010 -0.00150 2.10092 A14 2.08925 -0.00004 0.00328 0.00005 0.00251 2.09176 A15 2.09151 -0.00009 -0.00004 -0.00015 -0.00101 2.09050 A16 2.09410 0.00007 0.00267 -0.00049 0.00147 2.09557 A17 2.09378 -0.00008 0.00060 -0.00039 0.00056 2.09435 A18 2.09529 0.00000 -0.00327 0.00087 -0.00204 2.09325 A19 1.98865 -0.00180 -0.01432 -0.00523 -0.02095 1.96771 A20 1.66692 0.00090 0.02975 0.00083 0.04297 1.70989 A21 1.86655 0.00137 -0.00206 0.00170 -0.00165 1.86491 A22 2.12114 0.00046 0.00952 -0.00117 0.03594 2.15708 A23 1.91001 -0.00026 -0.01081 0.00278 -0.00606 1.90394 A24 1.93899 -0.00021 0.00704 -0.00221 0.00542 1.94441 A25 1.95865 0.00006 0.00178 0.00087 0.00098 1.95963 A26 1.88132 0.00018 0.00268 0.00202 0.00550 1.88682 A27 1.90923 0.00048 0.00170 -0.00202 -0.00232 1.90692 A28 1.86357 -0.00024 -0.00204 -0.00151 -0.00327 1.86030 A29 2.03404 -0.00098 -0.02355 -0.00165 -0.00145 2.03259 A30 1.93450 0.00021 0.00467 -0.00051 -0.00120 1.93330 A31 1.94605 0.00000 0.01480 -0.00244 0.00717 1.95323 A32 1.79255 0.00029 0.02551 0.00173 0.02117 1.81372 A33 1.84145 0.00052 -0.02146 0.00261 -0.02793 1.81352 A34 1.90556 0.00003 0.00000 0.00079 0.00221 1.90778 D1 -0.00723 -0.00005 -0.00290 0.00196 -0.00063 -0.00786 D2 3.13148 -0.00007 -0.00251 0.00111 -0.00103 3.13045 D3 3.14117 -0.00004 -0.00121 0.00017 -0.00095 3.14022 D4 -0.00330 -0.00005 -0.00081 -0.00068 -0.00135 -0.00465 D5 -0.00476 0.00003 0.00130 -0.00030 0.00097 -0.00379 D6 -3.14103 0.00006 0.00163 0.00007 0.00149 -3.13954 D7 3.13002 0.00002 -0.00041 0.00149 0.00128 3.13130 D8 -0.00624 0.00005 -0.00008 0.00186 0.00180 -0.00444 D9 0.01575 0.00001 0.00240 -0.00265 -0.00056 0.01518 D10 -3.10878 -0.00033 -0.00615 -0.00135 -0.00656 -3.11534 D11 -3.12296 0.00002 0.00201 -0.00180 -0.00016 -3.12312 D12 0.03570 -0.00032 -0.00654 -0.00050 -0.00615 0.02955 D13 -0.01229 0.00005 -0.00033 0.00170 0.00138 -0.01090 D14 3.11395 -0.00006 -0.01213 0.00719 -0.00477 3.10918 D15 3.11125 0.00040 0.00951 0.00026 0.00795 3.11920 D16 -0.04570 0.00030 -0.00229 0.00576 0.00179 -0.04391 D17 -2.88522 -0.00018 0.25449 -0.03086 0.22517 -2.66006 D18 1.35683 -0.00004 0.23367 -0.03162 0.19926 1.55610 D19 -0.76994 -0.00022 0.21991 -0.03058 0.19226 -0.57768 D20 0.27410 -0.00052 0.24514 -0.02949 0.21881 0.49292 D21 -1.76703 -0.00039 0.22432 -0.03025 0.19291 -1.57412 D22 2.38938 -0.00057 0.21057 -0.02922 0.18591 2.57530 D23 0.00047 -0.00007 -0.00128 -0.00008 -0.00105 -0.00058 D24 3.13945 -0.00010 -0.00337 -0.00026 -0.00337 3.13608 D25 -3.12590 0.00003 0.01125 -0.00554 0.00520 -3.12071 D26 0.01307 0.00000 0.00916 -0.00573 0.00288 0.01596 D27 -0.67500 0.00045 -0.07924 0.01197 -0.07037 -0.74537 D28 1.40036 0.00039 -0.07856 0.01487 -0.06411 1.33625 D29 -2.79790 -0.00002 -0.07499 0.01202 -0.06387 -2.86178 D30 2.45122 0.00034 -0.09141 0.01747 -0.07661 2.37460 D31 -1.75661 0.00028 -0.09074 0.02037 -0.07035 -1.82696 D32 0.32831 -0.00013 -0.08717 0.01751 -0.07012 0.25819 D33 0.00813 0.00003 0.00079 -0.00064 -0.00014 0.00799 D34 -3.13880 0.00000 0.00047 -0.00101 -0.00065 -3.13945 D35 -3.13085 0.00006 0.00286 -0.00046 0.00217 -3.12868 D36 0.00541 0.00002 0.00255 -0.00083 0.00166 0.00707 D37 1.02154 0.00174 0.29230 -0.01533 0.27783 1.29937 D38 -0.92095 0.00023 0.28397 -0.01623 0.26397 -0.65698 D39 1.03506 -0.00074 -0.03538 -0.00837 -0.03994 0.99512 D40 -1.07567 -0.00045 -0.03907 -0.00853 -0.04625 -1.12193 D41 -3.09571 -0.00052 -0.03913 -0.00679 -0.04416 -3.13987 D42 -1.00875 0.00048 -0.03164 -0.00351 -0.03399 -1.04273 D43 -3.11948 0.00077 -0.03533 -0.00367 -0.04030 3.12341 D44 1.14366 0.00071 -0.03539 -0.00192 -0.03820 1.10546 D45 0.35143 -0.00012 -0.39627 0.03312 -0.36271 -0.01128 D46 2.46936 -0.00021 -0.38545 0.03279 -0.34956 2.11980 D47 -1.81830 0.00013 -0.38399 0.03534 -0.34932 -2.16762 Item Value Threshold Converged? Maximum Force 0.001795 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.367078 0.001800 NO RMS Displacement 0.084533 0.001200 NO Predicted change in Energy=-6.170517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778409 -0.919158 -0.174335 2 6 0 1.583349 -1.418885 0.343572 3 6 0 0.485242 -0.570254 0.551007 4 6 0 0.590316 0.794342 0.214289 5 6 0 1.796290 1.288466 -0.311624 6 6 0 2.884840 0.437068 -0.499992 7 1 0 3.624712 -1.585362 -0.330312 8 1 0 1.502880 -2.478019 0.585594 9 1 0 1.880441 2.340563 -0.577940 10 1 0 3.816609 0.827991 -0.906160 11 16 0 -2.090640 0.848534 -0.199003 12 8 0 -1.998979 -0.502326 0.796807 13 8 0 -1.878387 0.527498 -1.605373 14 6 0 -0.573192 1.700613 0.387455 15 1 0 -0.719652 1.971072 1.449994 16 1 0 -0.451222 2.648683 -0.165207 17 6 0 -0.766595 -1.151693 1.142802 18 1 0 -0.739142 -1.099181 2.252637 19 1 0 -0.922766 -2.205220 0.828869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395034 0.000000 3 C 2.430322 1.403226 0.000000 4 C 2.806218 2.429239 1.409447 0.000000 5 C 2.420126 2.793631 2.432656 1.405388 0.000000 6 C 1.398831 2.418685 2.806664 2.429544 1.394741 7 H 1.088296 2.156153 3.415178 3.894502 3.406225 8 H 2.152792 1.089411 2.162488 3.417454 3.882976 9 H 3.405146 3.882125 3.419642 2.163989 1.088537 10 H 2.160082 3.405544 3.895694 3.415481 2.155737 11 S 5.180056 4.351296 3.034904 2.713166 3.913368 12 O 4.892883 3.725397 2.497276 2.953832 4.340463 13 O 5.081972 4.423846 3.382570 3.078453 3.969397 14 C 4.290925 3.792607 2.510751 1.484946 2.504600 15 H 4.819575 4.244973 2.952674 2.151203 3.146301 16 H 4.812492 4.576401 3.428043 2.160416 2.631147 17 C 3.788928 2.496477 1.501795 2.547625 3.825978 18 H 4.277355 3.023361 2.162042 3.083464 4.324894 19 H 4.044634 2.671039 2.175502 3.415333 4.571633 6 7 8 9 10 6 C 0.000000 7 H 2.160192 0.000000 8 H 3.403828 2.477477 0.000000 9 H 2.153644 4.303102 4.971428 0.000000 10 H 1.089030 2.488513 4.302136 2.478780 0.000000 11 S 5.001530 6.213401 4.959329 4.259018 5.949461 12 O 5.139634 5.836889 4.026288 5.002185 6.204104 13 O 4.890642 6.031092 5.026574 4.297862 5.745623 14 C 3.787096 5.379147 4.670150 2.713271 4.658891 15 H 4.375840 5.889925 5.047896 3.318060 5.237916 16 H 4.016544 5.879425 5.537625 2.387873 4.698756 17 C 4.307657 4.652065 2.687032 4.707824 5.396587 18 H 4.803153 5.094234 3.115589 5.167806 5.869145 19 H 4.821351 4.733654 2.453031 5.522791 5.888325 11 12 13 14 15 11 S 0.000000 12 O 1.680733 0.000000 13 O 1.458079 2.616401 0.000000 14 C 1.836469 2.655820 2.655390 0.000000 15 H 2.420515 2.860250 3.572372 1.106159 0.000000 16 H 2.435030 3.640039 2.934332 1.104151 1.772029 17 C 2.748535 1.435327 3.407086 2.956958 3.138189 18 H 3.410378 2.015655 4.339148 3.368277 3.173495 19 H 3.427225 2.014724 3.782393 3.946211 4.227111 16 17 18 19 16 H 0.000000 17 C 4.031526 0.000000 18 H 4.469379 1.111416 0.000000 19 H 4.977039 1.110344 1.812224 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 2.967405 0.450969 0.435302 2 6 0 1.873379 1.299969 0.266698 3 6 0 0.645672 0.799405 -0.192883 4 6 0 0.517315 -0.577054 -0.467524 5 6 0 1.623082 -1.426134 -0.290157 6 6 0 2.841775 -0.913526 0.154053 7 1 0 3.915655 0.849261 0.791071 8 1 0 1.974143 2.359923 0.497263 9 1 0 1.527239 -2.490712 -0.496072 10 1 0 3.694557 -1.577638 0.287110 11 16 0 -2.131934 -0.390934 0.087553 12 8 0 -1.814526 1.223627 -0.254947 13 8 0 -1.862745 -0.735539 1.478516 14 6 0 -0.784551 -1.133600 -0.915256 15 1 0 -0.979000 -0.900265 -1.978897 16 1 0 -0.824298 -2.233033 -0.821364 17 6 0 -0.490610 1.761417 -0.389823 18 1 0 -0.476646 2.182648 -1.418227 19 1 0 -0.463333 2.591379 0.347253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9826124 0.7788369 0.6503148 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 343.9509604531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 -0.019033 -0.000423 0.003520 Ang= -2.22 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) = -0.771708667806E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-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 0.000265523 -0.000429751 0.000102385 2 6 -0.000321327 -0.000252729 0.000307306 3 6 -0.001283988 0.002086971 -0.000755571 4 6 0.000506681 -0.001511417 0.000169260 5 6 -0.000380167 -0.000073646 0.000200313 6 6 0.000282390 0.000415037 -0.000110020 7 1 0.000091543 -0.000045927 0.000001518 8 1 0.000066949 -0.000182478 0.000059109 9 1 -0.000069073 -0.000009819 -0.000052615 10 1 0.000043077 -0.000017463 -0.000073152 11 16 0.001252114 -0.002634626 0.002013556 12 8 0.001887646 0.002994183 -0.001253973 13 8 -0.000193423 -0.000528745 -0.000463924 14 6 -0.001628023 -0.001235635 0.000725957 15 1 0.000396064 0.000084255 0.000041096 16 1 -0.000043561 0.000428810 0.000136092 17 6 -0.000997372 0.000941412 -0.000752221 18 1 0.000016832 0.000019638 -0.000206496 19 1 0.000108117 -0.000048070 -0.000088622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002994183 RMS 0.000888284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003972392 RMS 0.000564194 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 13 14 16 17 DE= 1.88D-04 DEPred=-6.17D-04 R=-3.05D-01 Trust test=-3.05D-01 RLast= 9.03D-01 DXMaxT set to 1.08D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00029 0.00639 0.01549 0.01651 0.01916 Eigenvalues --- 0.02084 0.02103 0.02115 0.02117 0.02123 Eigenvalues --- 0.02131 0.04598 0.05554 0.06138 0.07228 Eigenvalues --- 0.07594 0.09495 0.10520 0.12446 0.12683 Eigenvalues --- 0.15576 0.15998 0.16008 0.16009 0.16250 Eigenvalues --- 0.17757 0.19897 0.22000 0.22613 0.22877 Eigenvalues --- 0.23435 0.24721 0.29376 0.32452 0.32684 Eigenvalues --- 0.32949 0.33488 0.34600 0.34902 0.34924 Eigenvalues --- 0.34993 0.35093 0.39500 0.42018 0.43956 Eigenvalues --- 0.45451 0.45915 0.47391 0.48127 0.54835 Eigenvalues --- 0.62124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.09265476D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86230 5.09869 -5.51606 -0.67317 1.22823 Iteration 1 RMS(Cart)= 0.03820738 RMS(Int)= 0.00466990 Iteration 2 RMS(Cart)= 0.00122269 RMS(Int)= 0.00456480 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00456480 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00456480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63623 0.00029 -0.00005 -0.00001 -0.00062 2.63562 R2 2.64341 0.00048 0.00061 0.00080 -0.00017 2.64324 R3 2.05658 0.00010 -0.00007 0.00013 0.00005 2.05664 R4 2.65171 0.00028 -0.00006 0.00045 0.00140 2.65311 R5 2.05869 0.00019 -0.00017 0.00032 0.00015 2.05883 R6 2.66347 -0.00210 -0.00005 -0.00263 -0.00130 2.66216 R7 2.83798 -0.00121 -0.00144 0.00153 0.00310 2.84109 R8 2.65580 -0.00017 -0.00023 0.00086 0.00117 2.65697 R9 2.80614 0.00011 0.00116 0.00122 -0.00096 2.80518 R10 2.63568 0.00033 -0.00002 0.00011 -0.00093 2.63475 R11 2.05704 0.00000 -0.00010 0.00018 0.00008 2.05712 R12 2.05797 0.00006 -0.00017 0.00016 -0.00001 2.05796 R13 3.17612 -0.00397 0.00070 -0.00138 0.00032 3.17644 R14 2.75537 0.00054 0.00019 0.00097 0.00116 2.75653 R15 3.47042 -0.00094 0.00543 -0.00711 -0.00522 3.46520 R16 2.71237 -0.00208 -0.00162 -0.00414 -0.00191 2.71047 R17 2.09034 0.00001 0.00041 0.00018 0.00059 2.09093 R18 2.08654 0.00030 -0.00005 0.00112 0.00106 2.08761 R19 2.10027 -0.00020 0.00033 -0.00033 0.00000 2.10027 R20 2.09825 0.00006 0.00030 0.00006 0.00036 2.09861 A1 2.09314 -0.00033 -0.00007 -0.00050 -0.00081 2.09233 A2 2.09450 0.00018 0.00018 0.00031 0.00062 2.09512 A3 2.09552 0.00015 -0.00012 0.00019 0.00020 2.09572 A4 2.10438 -0.00014 -0.00120 0.00047 0.00166 2.10604 A5 2.08750 0.00000 0.00102 -0.00038 -0.00055 2.08695 A6 2.09130 0.00014 0.00018 -0.00010 -0.00111 2.09019 A7 2.08503 0.00044 0.00176 0.00026 -0.00087 2.08416 A8 2.06737 -0.00041 0.00542 -0.00479 -0.00913 2.05825 A9 2.13072 -0.00003 -0.00697 0.00447 0.01004 2.14076 A10 2.08722 0.00023 -0.00098 -0.00010 -0.00109 2.08613 A11 2.09973 -0.00062 0.00161 0.00170 0.00962 2.10935 A12 2.09603 0.00039 -0.00071 -0.00147 -0.00840 2.08763 A13 2.10092 0.00005 -0.00006 0.00052 0.00193 2.10285 A14 2.09176 -0.00008 -0.00016 -0.00026 -0.00115 2.09061 A15 2.09050 0.00002 0.00021 -0.00026 -0.00078 2.08972 A16 2.09557 -0.00024 0.00051 -0.00060 -0.00079 2.09478 A17 2.09435 0.00009 -0.00023 0.00008 0.00020 2.09454 A18 2.09325 0.00015 -0.00028 0.00053 0.00060 2.09385 A19 1.96771 -0.00003 0.00111 -0.00751 -0.00773 1.95997 A20 1.70989 -0.00042 -0.00940 0.00066 0.00376 1.71365 A21 1.86491 0.00088 -0.00297 0.00478 0.00037 1.86528 A22 2.15708 0.00070 -0.02605 -0.00151 -0.00048 2.15660 A23 1.90394 -0.00012 0.00718 0.00228 0.01129 1.91523 A24 1.94441 -0.00003 -0.00041 -0.00367 -0.00343 1.94098 A25 1.95963 -0.00005 -0.00219 -0.00008 -0.00392 1.95571 A26 1.88682 0.00031 -0.00505 0.00364 -0.00095 1.88587 A27 1.90692 0.00008 -0.00081 -0.00052 -0.00292 1.90400 A28 1.86030 -0.00016 0.00095 -0.00156 -0.00038 1.85992 A29 2.03259 0.00003 -0.01952 0.00225 0.00553 2.03812 A30 1.93330 -0.00015 0.00628 -0.00135 -0.00056 1.93275 A31 1.95323 -0.00001 0.00210 -0.00306 -0.00556 1.94767 A32 1.81372 0.00007 0.00043 -0.00018 -0.00566 1.80806 A33 1.81352 0.00001 0.01121 0.00203 0.00461 1.81813 A34 1.90778 0.00006 -0.00009 0.00067 0.00193 1.90971 D1 -0.00786 -0.00002 -0.00048 0.00074 0.00052 -0.00734 D2 3.13045 0.00000 -0.00083 0.00155 0.00099 3.13145 D3 3.14022 0.00001 0.00009 0.00020 0.00038 3.14060 D4 -0.00465 0.00003 -0.00026 0.00100 0.00085 -0.00380 D5 -0.00379 0.00008 -0.00061 0.00222 0.00161 -0.00218 D6 -3.13954 0.00006 -0.00074 0.00078 -0.00011 -3.13965 D7 3.13130 0.00005 -0.00118 0.00276 0.00176 3.13306 D8 -0.00444 0.00003 -0.00131 0.00133 0.00003 -0.00441 D9 0.01518 -0.00010 0.00203 -0.00409 -0.00240 0.01278 D10 -3.11534 0.00007 -0.01006 0.00127 -0.00802 -3.12336 D11 -3.12312 -0.00011 0.00238 -0.00489 -0.00287 -3.12599 D12 0.02955 0.00006 -0.00971 0.00047 -0.00849 0.02105 D13 -0.01090 0.00016 -0.00246 0.00449 0.00216 -0.00875 D14 3.10918 0.00021 -0.00083 0.01170 0.01116 3.12034 D15 3.11920 -0.00002 0.01044 -0.00113 0.00793 3.12712 D16 -0.04391 0.00003 0.01207 0.00607 0.01693 -0.02698 D17 -2.66006 -0.00002 -0.04441 -0.03845 -0.08155 -2.74161 D18 1.55610 -0.00001 -0.03627 -0.03874 -0.07752 1.47858 D19 -0.57768 0.00002 -0.04221 -0.03650 -0.07571 -0.65339 D20 0.49292 0.00015 -0.05705 -0.03291 -0.08729 0.40563 D21 -1.57412 0.00016 -0.04891 -0.03320 -0.08325 -1.65737 D22 2.57530 0.00019 -0.05485 -0.03096 -0.08145 2.49384 D23 -0.00058 -0.00011 0.00138 -0.00159 -0.00004 -0.00062 D24 3.13608 -0.00008 0.00180 -0.00080 0.00117 3.13725 D25 -3.12071 -0.00015 0.00010 -0.00882 -0.00916 -3.12986 D26 0.01596 -0.00012 0.00052 -0.00803 -0.00795 0.00801 D27 -0.74537 -0.00007 0.02725 0.00984 0.03465 -0.71072 D28 1.33625 0.00021 0.02526 0.01356 0.03862 1.37487 D29 -2.86178 -0.00006 0.02478 0.00898 0.03313 -2.82865 D30 2.37460 -0.00003 0.02873 0.01710 0.04375 2.41835 D31 -1.82696 0.00026 0.02673 0.02081 0.04772 -1.77925 D32 0.25819 -0.00001 0.02626 0.01623 0.04223 0.30042 D33 0.00799 -0.00001 0.00016 -0.00178 -0.00185 0.00614 D34 -3.13945 0.00001 0.00029 -0.00035 -0.00013 -3.13958 D35 -3.12868 -0.00004 -0.00027 -0.00257 -0.00305 -3.13173 D36 0.00707 -0.00002 -0.00013 -0.00114 -0.00133 0.00574 D37 1.29937 0.00025 -0.02489 -0.02124 -0.04512 1.25425 D38 -0.65698 -0.00052 -0.01667 -0.02456 -0.04496 -0.70194 D39 0.99512 0.00038 -0.02580 -0.00225 -0.02429 0.97083 D40 -1.12193 0.00030 -0.02644 -0.00135 -0.02628 -1.14820 D41 -3.13987 0.00029 -0.02442 -0.00122 -0.02377 3.11954 D42 -1.04273 0.00031 -0.02278 0.00419 -0.01752 -1.06025 D43 3.12341 0.00023 -0.02342 0.00509 -0.01951 3.10390 D44 1.10546 0.00022 -0.02140 0.00522 -0.01700 1.08846 D45 -0.01128 0.00031 0.05549 0.04145 0.09817 0.08690 D46 2.11980 0.00019 0.05230 0.04096 0.09658 2.21638 D47 -2.16762 0.00029 0.05608 0.04241 0.09829 -2.06934 Item Value Threshold Converged? Maximum Force 0.003972 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.170074 0.001800 NO RMS Displacement 0.038256 0.001200 NO Predicted change in Energy=-2.652512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786522 -0.915327 -0.155009 2 6 0 1.588336 -1.414539 0.355235 3 6 0 0.484019 -0.568989 0.546660 4 6 0 0.588148 0.793417 0.203727 5 6 0 1.798420 1.286980 -0.314439 6 6 0 2.891211 0.438897 -0.489073 7 1 0 3.636477 -1.579750 -0.298426 8 1 0 1.509356 -2.472106 0.604835 9 1 0 1.882224 2.338161 -0.584624 10 1 0 3.825234 0.830511 -0.889341 11 16 0 -2.108340 0.863840 -0.154430 12 8 0 -1.997595 -0.477341 0.852742 13 8 0 -1.943780 0.514712 -1.561136 14 6 0 -0.567731 1.710281 0.367616 15 1 0 -0.687095 2.019196 1.423363 16 1 0 -0.448050 2.637833 -0.220360 17 6 0 -0.769311 -1.167068 1.122674 18 1 0 -0.720643 -1.189180 2.232805 19 1 0 -0.944886 -2.194795 0.740261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394708 0.000000 3 C 2.431833 1.403964 0.000000 4 C 2.807374 2.428663 1.408757 0.000000 5 C 2.419075 2.791201 2.431823 1.406008 0.000000 6 C 1.398743 2.417760 2.807695 2.430999 1.394250 7 H 1.088324 2.156259 3.416695 3.895689 3.405415 8 H 2.152225 1.089488 2.162534 3.416599 3.880637 9 H 3.404044 3.879751 3.418524 2.163877 1.088580 10 H 2.160120 3.404840 3.896719 3.416855 2.155656 11 S 5.208178 4.372206 3.043822 2.721081 3.932864 12 O 4.908683 3.739620 2.502097 2.953322 4.345672 13 O 5.137895 4.457615 3.392849 3.098883 4.019292 14 C 4.291616 3.796483 2.516606 1.484438 2.498609 15 H 4.813388 4.255470 2.973015 2.148556 3.119917 16 H 4.805380 4.571641 3.426482 2.157644 2.623029 17 C 3.786792 2.491727 1.503438 2.555515 3.831564 18 H 4.251689 2.984533 2.163084 3.124225 4.354939 19 H 4.044991 2.678481 2.173131 3.401099 4.556410 6 7 8 9 10 6 C 0.000000 7 H 2.160255 0.000000 8 H 3.402954 2.477262 0.000000 9 H 2.152763 4.302249 4.969156 0.000000 10 H 1.089025 2.488808 4.301526 2.478134 0.000000 11 S 5.028725 6.244582 4.979232 4.275896 5.979005 12 O 5.151736 5.855191 4.042184 5.004604 6.216966 13 O 4.953000 6.092658 5.053381 4.349351 5.816576 14 C 3.783465 5.379896 4.675780 2.702456 4.653179 15 H 4.354197 5.883048 5.066179 3.276454 5.207944 16 H 4.007267 5.871751 5.533882 2.377533 4.687739 17 C 4.310020 4.647667 2.676491 4.715096 5.398923 18 H 4.806739 5.054124 3.044516 5.211042 5.872984 19 H 4.812820 4.737726 2.473570 5.504141 5.878956 11 12 13 14 15 11 S 0.000000 12 O 1.680901 0.000000 13 O 1.458695 2.610340 0.000000 14 C 1.833705 2.658110 2.653862 0.000000 15 H 2.417481 2.876753 3.570709 1.106471 0.000000 16 H 2.430630 3.641009 2.922761 1.104713 1.772479 17 C 2.747468 1.434317 3.377957 2.981591 3.201476 18 H 3.440856 2.010447 4.335125 3.450969 3.309078 19 H 3.392543 2.017547 3.692648 3.940905 4.276775 16 17 18 19 16 H 0.000000 17 C 4.047742 0.000000 18 H 4.553939 1.111418 0.000000 19 H 4.952165 1.110536 1.813625 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 2.983134 0.457542 0.415753 2 6 0 1.884404 1.300679 0.251060 3 6 0 0.650219 0.791966 -0.183814 4 6 0 0.522029 -0.587331 -0.440140 5 6 0 1.633692 -1.430565 -0.266876 6 6 0 2.856831 -0.910805 0.154687 7 1 0 3.935349 0.862925 0.752503 8 1 0 1.985856 2.364133 0.464968 9 1 0 1.538238 -2.497644 -0.459840 10 1 0 3.712922 -1.571314 0.284345 11 16 0 -2.143969 -0.388874 0.067160 12 8 0 -1.812621 1.216377 -0.305407 13 8 0 -1.911676 -0.689506 1.475511 14 6 0 -0.774962 -1.163554 -0.875264 15 1 0 -0.953253 -0.980548 -1.951833 16 1 0 -0.811554 -2.258272 -0.731578 17 6 0 -0.486394 1.759548 -0.363321 18 1 0 -0.442851 2.236098 -1.366443 19 1 0 -0.480553 2.546755 0.419980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0001899 0.7721787 0.6440180 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 343.6950303677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006099 0.002055 0.000653 Ang= 0.74 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) = -0.771899802803E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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 0.000165325 -0.000617786 0.000155261 2 6 -0.000323408 -0.000307692 0.000317200 3 6 -0.001951886 0.001926882 -0.000771720 4 6 0.001012914 -0.001861464 0.000298838 5 6 -0.000210126 -0.000014502 0.000128713 6 6 0.000428956 0.000522947 -0.000116561 7 1 0.000064108 -0.000052939 0.000023189 8 1 0.000083790 -0.000192756 0.000029965 9 1 -0.000047665 0.000026510 -0.000098288 10 1 0.000023846 -0.000016703 -0.000096364 11 16 0.001168905 -0.003237691 0.001474688 12 8 0.002119219 0.003346325 -0.000818832 13 8 -0.000231569 -0.000351092 -0.000513140 14 6 -0.002116607 -0.001100763 0.001073375 15 1 0.000365368 0.000105437 0.000126784 16 1 -0.000106897 0.000560272 0.000154586 17 6 -0.000561510 0.001398687 -0.001181467 18 1 -0.000057061 0.000007851 -0.000151671 19 1 0.000174298 -0.000141524 -0.000034558 ------------------------------------------------------------------- Cartesian Forces: Max 0.003346325 RMS 0.000990848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004106830 RMS 0.000630290 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 14 15 17 18 DE= -1.91D-05 DEPred=-2.65D-05 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 1.8139D+00 8.8189D-01 Trust test= 7.21D-01 RLast= 2.94D-01 DXMaxT set to 1.08D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00849 0.01540 0.01770 0.01899 Eigenvalues --- 0.02086 0.02102 0.02115 0.02117 0.02126 Eigenvalues --- 0.02143 0.04535 0.05644 0.05951 0.07355 Eigenvalues --- 0.07810 0.09618 0.10648 0.12472 0.12619 Eigenvalues --- 0.15068 0.15998 0.16007 0.16011 0.16267 Eigenvalues --- 0.17746 0.20140 0.22000 0.22559 0.22673 Eigenvalues --- 0.23446 0.24799 0.29995 0.32447 0.32773 Eigenvalues --- 0.33006 0.33500 0.34899 0.34921 0.34991 Eigenvalues --- 0.35085 0.37421 0.40567 0.42738 0.43994 Eigenvalues --- 0.45765 0.46281 0.47266 0.48844 0.56842 Eigenvalues --- 0.61012 Eigenvalue 1 is 2.07D-05 Eigenvector: D45 D47 D46 D20 D21 1 0.35076 0.34876 0.34337 -0.29266 -0.27568 D17 D22 D18 D19 D37 1 -0.27523 -0.27000 -0.25825 -0.25257 -0.18106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.16750468D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.71850 1.77023 3.39487 -4.09974 0.65315 Iteration 1 RMS(Cart)= 0.03186469 RMS(Int)= 0.00220563 Iteration 2 RMS(Cart)= 0.00087024 RMS(Int)= 0.00208851 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00208851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 0.00020 0.00054 0.00028 0.00057 2.63618 R2 2.64324 0.00067 0.00052 0.00081 0.00060 2.64384 R3 2.05664 0.00008 -0.00013 0.00018 0.00005 2.05669 R4 2.65311 0.00027 -0.00170 0.00043 -0.00081 2.65230 R5 2.05883 0.00019 -0.00036 0.00036 0.00000 2.05883 R6 2.66216 -0.00220 0.00250 -0.00359 -0.00034 2.66183 R7 2.84109 -0.00190 -0.00513 0.00129 -0.00237 2.83872 R8 2.65697 0.00011 -0.00172 0.00027 -0.00120 2.65577 R9 2.80518 0.00079 0.00094 0.00037 -0.00019 2.80499 R10 2.63475 0.00043 0.00086 0.00024 0.00062 2.63537 R11 2.05712 0.00005 -0.00025 0.00013 -0.00012 2.05700 R12 2.05796 0.00005 -0.00014 0.00020 0.00006 2.05802 R13 3.17644 -0.00411 0.00033 -0.00347 -0.00282 3.17362 R14 2.75653 0.00055 -0.00205 0.00103 -0.00101 2.75552 R15 3.46520 -0.00080 0.01228 -0.00752 0.00311 3.46831 R16 2.71047 -0.00227 0.00311 -0.00440 0.00045 2.71092 R17 2.09093 0.00011 -0.00108 0.00031 -0.00077 2.09016 R18 2.08761 0.00038 -0.00130 0.00076 -0.00054 2.08706 R19 2.10027 -0.00015 0.00074 -0.00069 0.00004 2.10032 R20 2.09861 0.00012 0.00001 -0.00007 -0.00006 2.09855 A1 2.09233 -0.00030 0.00126 -0.00071 0.00045 2.09278 A2 2.09512 0.00014 -0.00070 0.00041 -0.00024 2.09488 A3 2.09572 0.00016 -0.00057 0.00031 -0.00021 2.09550 A4 2.10604 -0.00014 -0.00300 0.00034 -0.00154 2.10450 A5 2.08695 -0.00003 0.00160 -0.00043 0.00061 2.08756 A6 2.09019 0.00017 0.00140 0.00010 0.00093 2.09113 A7 2.08416 0.00053 0.00186 0.00045 0.00095 2.08512 A8 2.05825 -0.00056 0.01684 -0.00450 0.00780 2.06604 A9 2.14076 0.00003 -0.01866 0.00403 -0.00881 2.13195 A10 2.08613 0.00020 0.00108 0.00006 0.00113 2.08726 A11 2.10935 -0.00091 -0.01248 0.00136 -0.00814 2.10122 A12 2.08763 0.00071 0.01117 -0.00133 0.00694 2.09458 A13 2.10285 -0.00002 -0.00283 0.00058 -0.00157 2.10128 A14 2.09061 -0.00001 0.00139 -0.00039 0.00066 2.09127 A15 2.08972 0.00003 0.00143 -0.00018 0.00091 2.09063 A16 2.09478 -0.00027 0.00155 -0.00067 0.00056 2.09534 A17 2.09454 0.00012 -0.00057 0.00016 -0.00026 2.09429 A18 2.09385 0.00015 -0.00099 0.00053 -0.00030 2.09355 A19 1.95997 0.00027 0.01595 -0.00902 0.00637 1.96635 A20 1.71365 -0.00071 -0.00831 -0.00014 -0.00298 1.71068 A21 1.86528 0.00099 -0.00526 0.00498 -0.00091 1.86437 A22 2.15660 0.00076 -0.01010 -0.00117 0.00106 2.15767 A23 1.91523 -0.00010 -0.01290 0.00255 -0.00965 1.90558 A24 1.94098 -0.00002 0.00620 -0.00380 0.00272 1.94370 A25 1.95571 0.00001 0.00368 -0.00015 0.00287 1.95858 A26 1.88587 0.00034 -0.00142 0.00307 0.00195 1.88782 A27 1.90400 -0.00002 0.00213 0.00059 0.00197 1.90596 A28 1.85992 -0.00020 0.00259 -0.00221 0.00048 1.86040 A29 2.03812 0.00023 -0.01580 0.00061 -0.00473 2.03339 A30 1.93275 -0.00020 0.00307 -0.00092 -0.00023 1.93251 A31 1.94767 -0.00002 0.00970 -0.00276 0.00468 1.95235 A32 1.80806 0.00000 0.00851 -0.00064 0.00522 1.81328 A33 1.81813 -0.00003 -0.00294 0.00292 -0.00405 1.81409 A34 1.90971 0.00002 -0.00287 0.00122 -0.00104 1.90867 D1 -0.00734 0.00000 -0.00080 0.00002 -0.00064 -0.00798 D2 3.13145 0.00001 -0.00166 0.00105 -0.00046 3.13098 D3 3.14060 0.00002 -0.00011 -0.00009 -0.00017 3.14044 D4 -0.00380 0.00003 -0.00098 0.00093 0.00001 -0.00379 D5 -0.00218 0.00007 -0.00309 0.00266 -0.00043 -0.00262 D6 -3.13965 0.00007 -0.00085 0.00074 -0.00019 -3.13984 D7 3.13306 0.00005 -0.00378 0.00277 -0.00091 3.13215 D8 -0.00441 0.00005 -0.00153 0.00085 -0.00067 -0.00508 D9 0.01278 -0.00011 0.00495 -0.00355 0.00125 0.01403 D10 -3.12336 0.00014 0.00821 0.00001 0.00863 -3.11473 D11 -3.12599 -0.00012 0.00581 -0.00457 0.00107 -3.12493 D12 0.02105 0.00013 0.00908 -0.00101 0.00845 0.02950 D13 -0.00875 0.00016 -0.00522 0.00440 -0.00078 -0.00953 D14 3.12034 0.00021 -0.01834 0.01259 -0.00562 3.11472 D15 3.12712 -0.00011 -0.00831 0.00063 -0.00840 3.11873 D16 -0.02698 -0.00006 -0.02143 0.00883 -0.01323 -0.04021 D17 -2.74161 0.00000 0.10544 -0.03933 0.06683 -2.67478 D18 1.47858 -0.00001 0.10279 -0.03819 0.06342 1.54200 D19 -0.65339 0.00011 0.09750 -0.03718 0.06165 -0.59175 D20 0.40563 0.00026 0.10861 -0.03563 0.07438 0.48001 D21 -1.65737 0.00025 0.10597 -0.03449 0.07097 -1.58640 D22 2.49384 0.00038 0.10068 -0.03349 0.06920 2.56304 D23 -0.00062 -0.00010 0.00137 -0.00178 -0.00030 -0.00092 D24 3.13725 -0.00009 -0.00008 -0.00027 -0.00026 3.13699 D25 -3.12986 -0.00014 0.01473 -0.00989 0.00463 -3.12523 D26 0.00801 -0.00013 0.01327 -0.00838 0.00467 0.01268 D27 -0.71072 -0.00018 -0.03794 0.00870 -0.03051 -0.74123 D28 1.37487 0.00016 -0.04425 0.01177 -0.03263 1.34224 D29 -2.82865 -0.00009 -0.03417 0.00628 -0.02822 -2.85687 D30 2.41835 -0.00013 -0.05124 0.01691 -0.03541 2.38294 D31 -1.77925 0.00021 -0.05754 0.01998 -0.03753 -1.81677 D32 0.30042 -0.00005 -0.04746 0.01449 -0.03312 0.26730 D33 0.00614 -0.00001 0.00280 -0.00177 0.00090 0.00705 D34 -3.13958 -0.00001 0.00056 0.00015 0.00066 -3.13892 D35 -3.13173 -0.00002 0.00425 -0.00328 0.00086 -3.13087 D36 0.00574 -0.00002 0.00201 -0.00136 0.00062 0.00636 D37 1.25425 0.00007 0.05987 -0.02140 0.03892 1.29317 D38 -0.70194 -0.00077 0.06511 -0.02405 0.03941 -0.66253 D39 0.97083 0.00053 0.02194 -0.00285 0.02074 0.99156 D40 -1.14820 0.00041 0.02303 -0.00164 0.02201 -1.12619 D41 3.11954 0.00047 0.01960 -0.00100 0.01935 3.13889 D42 -1.06025 0.00022 0.00928 0.00550 0.01529 -1.04496 D43 3.10390 0.00010 0.01037 0.00670 0.01657 3.12047 D44 1.08846 0.00016 0.00694 0.00735 0.01390 1.10237 D45 0.08690 0.00047 -0.12763 0.04244 -0.08486 0.00203 D46 2.21638 0.00036 -0.12668 0.04116 -0.08411 2.13227 D47 -2.06934 0.00038 -0.12792 0.04336 -0.08479 -2.15412 Item Value Threshold Converged? Maximum Force 0.004107 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.146030 0.001800 NO RMS Displacement 0.032023 0.001200 NO Predicted change in Energy=-4.601164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780215 -0.918437 -0.170391 2 6 0 1.584297 -1.418349 0.345279 3 6 0 0.484437 -0.570376 0.548172 4 6 0 0.589152 0.793145 0.210622 5 6 0 1.795796 1.287694 -0.313308 6 6 0 2.885636 0.437514 -0.498500 7 1 0 3.627813 -1.583842 -0.323101 8 1 0 1.504389 -2.477032 0.589798 9 1 0 1.879458 2.339854 -0.579452 10 1 0 3.818078 0.828948 -0.902701 11 16 0 -2.093684 0.851335 -0.190560 12 8 0 -1.998866 -0.497969 0.804831 13 8 0 -1.889602 0.527085 -1.597485 14 6 0 -0.572068 1.701165 0.384746 15 1 0 -0.711926 1.977399 1.446589 16 1 0 -0.450608 2.646257 -0.173649 17 6 0 -0.767498 -1.153855 1.138742 18 1 0 -0.735286 -1.111905 2.248924 19 1 0 -0.927221 -2.203899 0.814526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395008 0.000000 3 C 2.430653 1.403537 0.000000 4 C 2.806322 2.428817 1.408579 0.000000 5 C 2.420025 2.793052 2.431920 1.405372 0.000000 6 C 1.399061 2.418610 2.806621 2.429643 1.394580 7 H 1.088351 2.156404 3.415706 3.894662 3.406186 8 H 2.152868 1.089488 2.162724 3.416942 3.882484 9 H 3.405165 3.881538 3.418634 2.163658 1.088518 10 H 2.160276 3.405521 3.895678 3.415660 2.155796 11 S 5.185305 4.355013 3.035406 2.713290 3.915805 12 O 4.895657 3.727914 2.497580 2.952608 4.340309 13 O 5.092476 4.430240 3.382946 3.079653 3.976153 14 C 4.290488 3.792471 2.510539 1.484335 2.503001 15 H 4.816174 4.244600 2.954588 2.150087 3.140318 16 H 4.810953 4.575057 3.426669 2.159349 2.628979 17 C 3.788867 2.496093 1.502186 2.548081 3.826237 18 H 4.271916 3.016329 2.161836 3.088370 4.327758 19 H 4.045684 2.673015 2.175344 3.412677 4.569251 6 7 8 9 10 6 C 0.000000 7 H 2.160434 0.000000 8 H 3.403941 2.477923 0.000000 9 H 2.153565 4.303237 4.970937 0.000000 10 H 1.089058 2.488714 4.302350 2.479026 0.000000 11 S 5.005966 6.219581 4.963176 4.260609 5.954542 12 O 5.141221 5.840451 4.029357 5.001088 6.205901 13 O 4.900886 6.043338 5.032703 4.304455 5.757730 14 C 3.785849 5.378784 4.670230 2.710642 4.657431 15 H 4.370019 5.886219 5.048574 3.309303 5.230587 16 H 4.014299 5.877891 5.536511 2.384904 4.696361 17 C 4.307947 4.651949 2.685815 4.707927 5.396898 18 H 4.802095 5.086716 3.103613 5.172160 5.867945 19 H 4.820682 4.735716 2.457200 5.519630 5.887690 11 12 13 14 15 11 S 0.000000 12 O 1.679409 0.000000 13 O 1.458158 2.614153 0.000000 14 C 1.835349 2.654885 2.653978 0.000000 15 H 2.420234 2.862781 3.571655 1.106063 0.000000 16 H 2.433461 3.638775 2.930682 1.104426 1.772239 17 C 2.747108 1.434556 3.401709 2.959366 3.146842 18 H 3.413303 2.014685 4.337465 3.378633 3.191878 19 H 3.421299 2.014625 3.768587 3.944663 4.234278 16 17 18 19 16 H 0.000000 17 C 4.032821 0.000000 18 H 4.480367 1.111441 0.000000 19 H 4.972692 1.110504 1.812950 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 2.970757 0.451983 0.430753 2 6 0 1.875739 1.300018 0.263960 3 6 0 0.646142 0.797664 -0.189527 4 6 0 0.517529 -0.578514 -0.460980 5 6 0 1.624069 -1.426908 -0.285289 6 6 0 2.844092 -0.913541 0.153858 7 1 0 3.920359 0.851306 0.781902 8 1 0 1.977051 2.360861 0.490524 9 1 0 1.527667 -2.491680 -0.489836 10 1 0 3.697590 -1.577131 0.285148 11 16 0 -2.133920 -0.389989 0.083279 12 8 0 -1.814041 1.222081 -0.262151 13 8 0 -1.871192 -0.728805 1.476980 14 6 0 -0.782668 -1.137272 -0.908783 15 1 0 -0.972389 -0.911855 -1.974883 16 1 0 -0.822229 -2.236277 -0.806899 17 6 0 -0.490099 1.760637 -0.384978 18 1 0 -0.470421 2.189320 -1.410231 19 1 0 -0.466402 2.584671 0.359082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9872607 0.7778579 0.6493139 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 343.9490100859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005198 -0.001702 -0.000495 Ang= -0.63 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) = -0.771902807790E-01 A.U. after 15 cycles NFock= 14 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 0.000124696 -0.000397408 0.000043457 2 6 -0.000270446 -0.000249304 0.000255076 3 6 -0.001323795 0.001412736 -0.000475955 4 6 0.000827879 -0.001308056 0.000235083 5 6 -0.000086276 0.000013902 0.000082503 6 6 0.000330215 0.000323587 -0.000032271 7 1 0.000048859 -0.000021685 0.000027691 8 1 0.000065406 -0.000138028 0.000023832 9 1 -0.000039139 0.000008661 -0.000111401 10 1 0.000008237 -0.000030085 -0.000090782 11 16 0.000960614 -0.002453026 0.001618531 12 8 0.001568924 0.002829130 -0.000953719 13 8 -0.000231084 -0.000501945 -0.000587272 14 6 -0.001814246 -0.000771249 0.000672290 15 1 0.000336873 0.000119452 0.000122544 16 1 -0.000072197 0.000470172 0.000197723 17 6 -0.000570606 0.000752652 -0.000806473 18 1 -0.000016861 -0.000027501 -0.000189443 19 1 0.000152945 -0.000032004 -0.000031412 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829130 RMS 0.000783811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003429151 RMS 0.000493792 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 13 14 17 18 19 DE= -3.00D-07 DEPred=-4.60D-06 R= 6.53D-02 Trust test= 6.53D-02 RLast= 2.48D-01 DXMaxT set to 5.39D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00475 0.01515 0.01621 0.01928 Eigenvalues --- 0.02085 0.02095 0.02113 0.02115 0.02127 Eigenvalues --- 0.02188 0.04513 0.05063 0.05562 0.07378 Eigenvalues --- 0.07666 0.09240 0.09630 0.10602 0.12393 Eigenvalues --- 0.13284 0.15987 0.16002 0.16016 0.16143 Eigenvalues --- 0.17006 0.19912 0.22002 0.22312 0.22683 Eigenvalues --- 0.23312 0.24765 0.29246 0.31590 0.32402 Eigenvalues --- 0.32764 0.33637 0.34773 0.34919 0.34949 Eigenvalues --- 0.34992 0.35073 0.37694 0.40775 0.43887 Eigenvalues --- 0.45430 0.46061 0.47542 0.48627 0.50150 Eigenvalues --- 0.56868 Eigenvalue 1 is 2.29D-05 Eigenvector: D45 D47 D46 D20 D21 1 0.35483 0.35280 0.35146 -0.29464 -0.28010 D17 D22 D18 D19 D38 1 -0.27197 -0.27112 -0.25744 -0.24846 -0.18228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.32756227D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.76075 -4.37833 0.04319 -0.74179 0.31617 Iteration 1 RMS(Cart)= 0.10579552 RMS(Int)= 0.07522888 Iteration 2 RMS(Cart)= 0.07157564 RMS(Int)= 0.01776487 Iteration 3 RMS(Cart)= 0.01750585 RMS(Int)= 0.00913282 Iteration 4 RMS(Cart)= 0.00046069 RMS(Int)= 0.00912636 Iteration 5 RMS(Cart)= 0.00000290 RMS(Int)= 0.00912636 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00912636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63618 0.00017 0.00402 -0.00030 0.00508 2.64127 R2 2.64384 0.00043 0.00065 0.00024 0.00430 2.64815 R3 2.05669 0.00005 0.00028 -0.00014 0.00014 2.05683 R4 2.65230 0.00018 -0.00595 0.00063 -0.00738 2.64492 R5 2.05883 0.00013 -0.00012 0.00002 -0.00010 2.05874 R6 2.66183 -0.00147 0.00101 0.00037 -0.00486 2.65697 R7 2.83872 -0.00129 -0.00918 0.00067 -0.01525 2.82347 R8 2.65577 0.00016 -0.00688 0.00102 -0.00721 2.64856 R9 2.80499 0.00076 -0.00315 0.00175 0.00308 2.80807 R10 2.63537 0.00034 0.00387 -0.00036 0.00558 2.64096 R11 2.05700 0.00003 -0.00061 0.00000 -0.00060 2.05640 R12 2.05802 0.00003 0.00056 -0.00015 0.00041 2.05843 R13 3.17362 -0.00343 -0.00963 -0.00560 -0.01387 3.15975 R14 2.75552 0.00065 -0.00492 0.00133 -0.00359 2.75193 R15 3.46831 -0.00057 0.01309 0.00050 0.02103 3.48933 R16 2.71092 -0.00164 0.00537 -0.00069 -0.00134 2.70958 R17 2.09016 0.00010 -0.00387 0.00016 -0.00371 2.08644 R18 2.08706 0.00029 -0.00293 0.00078 -0.00215 2.08491 R19 2.10032 -0.00019 -0.00184 -0.00050 -0.00235 2.09797 R20 2.09855 0.00002 -0.00166 -0.00014 -0.00180 2.09674 A1 2.09278 -0.00019 0.00219 0.00027 0.00286 2.09565 A2 2.09488 0.00010 -0.00168 0.00017 -0.00171 2.09316 A3 2.09550 0.00010 -0.00052 -0.00044 -0.00118 2.09433 A4 2.10450 -0.00011 -0.00720 -0.00035 -0.01267 2.09183 A5 2.08756 -0.00002 0.00254 0.00017 0.00526 2.09282 A6 2.09113 0.00013 0.00467 0.00017 0.00740 2.09853 A7 2.08512 0.00040 0.00444 0.00027 0.01057 2.09569 A8 2.06604 -0.00043 0.04155 -0.00052 0.06162 2.12766 A9 2.13195 0.00003 -0.04624 0.00028 -0.07272 2.05923 A10 2.08726 0.00010 0.00501 -0.00026 0.00615 2.09341 A11 2.10122 -0.00068 -0.03864 -0.00048 -0.05660 2.04462 A12 2.09458 0.00058 0.03333 0.00069 0.04966 2.14423 A13 2.10128 -0.00002 -0.00754 -0.00021 -0.01144 2.08984 A14 2.09127 0.00000 0.00397 0.00011 0.00593 2.09720 A15 2.09063 0.00002 0.00357 0.00008 0.00549 2.09612 A16 2.09534 -0.00017 0.00305 0.00029 0.00445 2.09979 A17 2.09429 0.00006 -0.00084 -0.00049 -0.00189 2.09239 A18 2.09355 0.00011 -0.00221 0.00018 -0.00259 2.09096 A19 1.96635 0.00000 0.01762 -0.00286 0.01720 1.98355 A20 1.71068 -0.00044 0.00723 0.00079 -0.01385 1.69683 A21 1.86437 0.00095 -0.00443 0.00172 0.00142 1.86579 A22 2.15767 0.00073 0.02253 0.00159 -0.02789 2.12978 A23 1.90558 -0.00015 -0.04556 -0.00044 -0.04882 1.85676 A24 1.94370 -0.00003 0.01423 -0.00136 0.01113 1.95482 A25 1.95858 0.00003 0.01304 0.00054 0.01664 1.97522 A26 1.88782 0.00029 0.01177 0.00186 0.01032 1.89814 A27 1.90596 0.00007 0.00766 0.00123 0.01389 1.91986 A28 1.86040 -0.00020 0.00045 -0.00173 -0.00185 1.85855 A29 2.03339 0.00005 -0.02069 -0.00043 -0.06339 1.97000 A30 1.93251 -0.00012 -0.00202 -0.00030 0.00537 1.93788 A31 1.95235 -0.00002 0.02375 -0.00046 0.03388 1.98623 A32 1.81328 0.00005 0.03286 0.00085 0.04250 1.85579 A33 1.81409 0.00004 -0.03114 -0.00048 -0.01297 1.80112 A34 1.90867 0.00002 -0.00333 0.00100 -0.00488 1.90379 D1 -0.00798 0.00000 -0.00323 0.00047 -0.00363 -0.01161 D2 3.13098 -0.00001 -0.00235 -0.00166 -0.00482 3.12616 D3 3.14044 0.00001 -0.00115 0.00108 -0.00039 3.14005 D4 -0.00379 0.00001 -0.00027 -0.00104 -0.00158 -0.00537 D5 -0.00262 0.00005 -0.00096 0.00011 -0.00090 -0.00352 D6 -3.13984 0.00007 -0.00013 0.00339 0.00383 -3.13601 D7 3.13215 0.00003 -0.00304 -0.00050 -0.00415 3.12800 D8 -0.00508 0.00006 -0.00221 0.00277 0.00058 -0.00449 D9 0.01403 -0.00009 0.00473 -0.00196 0.00381 0.01784 D10 -3.11473 0.00005 0.03587 -0.00462 0.02925 -3.08548 D11 -3.12493 -0.00008 0.00385 0.00017 0.00501 -3.11992 D12 0.02950 0.00006 0.03499 -0.00249 0.03045 0.05995 D13 -0.00953 0.00014 -0.00211 0.00286 0.00053 -0.00900 D14 3.11472 0.00014 -0.02510 -0.00079 -0.02692 3.08780 D15 3.11873 -0.00001 -0.03408 0.00562 -0.02292 3.09580 D16 -0.04021 -0.00001 -0.05707 0.00197 -0.05037 -0.09058 D17 -2.67478 0.00000 0.39828 0.00024 0.39159 -2.28319 D18 1.54200 0.00000 0.37102 -0.00035 0.37610 1.91810 D19 -0.59175 0.00007 0.36014 -0.00110 0.35385 -0.23790 D20 0.48001 0.00014 0.43007 -0.00250 0.41589 0.89590 D21 -1.58640 0.00014 0.40281 -0.00309 0.40041 -1.18599 D22 2.56304 0.00021 0.39193 -0.00383 0.37816 2.94120 D23 -0.00092 -0.00009 -0.00209 -0.00231 -0.00517 -0.00609 D24 3.13699 -0.00011 -0.00258 -0.00565 -0.00911 3.12788 D25 -3.12523 -0.00008 0.02134 0.00133 0.02499 -3.10024 D26 0.01268 -0.00010 0.02086 -0.00201 0.02106 0.03374 D27 -0.74123 -0.00006 -0.16832 0.00040 -0.15890 -0.90013 D28 1.34224 0.00019 -0.17426 0.00158 -0.17061 1.17163 D29 -2.85687 -0.00007 -0.15514 -0.00120 -0.15345 -3.01032 D30 2.38294 -0.00006 -0.19162 -0.00327 -0.18768 2.19526 D31 -1.81677 0.00019 -0.19756 -0.00209 -0.19939 -2.01616 D32 0.26730 -0.00007 -0.17844 -0.00487 -0.18223 0.08507 D33 0.00705 0.00000 0.00361 0.00081 0.00531 0.01236 D34 -3.13892 -0.00002 0.00279 -0.00246 0.00058 -3.13833 D35 -3.13087 0.00001 0.00410 0.00416 0.00925 -3.12162 D36 0.00636 -0.00001 0.00328 0.00089 0.00452 0.01088 D37 1.29317 0.00026 0.30084 0.00097 0.29853 1.59170 D38 -0.66253 -0.00059 0.29614 -0.00046 0.29860 -0.36393 D39 0.99156 0.00034 0.07391 -0.00076 0.06510 1.05666 D40 -1.12619 0.00029 0.07663 0.00003 0.07426 -1.05193 D41 3.13889 0.00032 0.06568 0.00042 0.06314 -3.08116 D42 -1.04496 0.00022 0.05324 0.00150 0.05160 -0.99336 D43 3.12047 0.00017 0.05597 0.00229 0.06076 -3.10196 D44 1.10237 0.00021 0.04501 0.00269 0.04964 1.15201 D45 0.00203 0.00034 -0.54311 0.00158 -0.53582 -0.53379 D46 2.13227 0.00025 -0.53380 0.00157 -0.53727 1.59500 D47 -2.15412 0.00030 -0.53651 0.00281 -0.53143 -2.68555 Item Value Threshold Converged? Maximum Force 0.003429 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.855616 0.001800 NO RMS Displacement 0.180229 0.001200 NO Predicted change in Energy=-4.696652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751977 -0.936739 -0.248476 2 6 0 1.570881 -1.443268 0.301069 3 6 0 0.498338 -0.582508 0.561293 4 6 0 0.600927 0.784912 0.250652 5 6 0 1.782674 1.288165 -0.310220 6 6 0 2.857030 0.427473 -0.551198 7 1 0 3.587334 -1.604746 -0.450005 8 1 0 1.486912 -2.506758 0.521996 9 1 0 1.861333 2.343469 -0.563836 10 1 0 3.777056 0.818050 -0.984240 11 16 0 -2.006436 0.777075 -0.355228 12 8 0 -1.940219 -0.651076 0.511842 13 8 0 -1.632765 0.628559 -1.754872 14 6 0 -0.600586 1.626265 0.488533 15 1 0 -0.835012 1.718131 1.563539 16 1 0 -0.494120 2.654245 0.102313 17 6 0 -0.758334 -1.061184 1.212471 18 1 0 -0.851140 -0.659132 2.243143 19 1 0 -0.853335 -2.166200 1.244306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397697 0.000000 3 C 2.420763 1.399633 0.000000 4 C 2.800040 2.430666 1.406009 0.000000 5 C 2.427665 2.807001 2.430735 1.401558 0.000000 6 C 1.401339 2.424914 2.796628 2.420894 1.397535 7 H 1.088425 2.157839 3.407285 3.888446 3.412517 8 H 2.158466 1.089436 2.163692 3.419604 3.896345 9 H 3.413571 3.895100 3.418335 2.163588 1.088198 10 H 2.161347 3.410687 3.885901 3.407909 2.157051 11 S 5.058760 4.261203 2.993722 2.676845 3.823689 12 O 4.761973 3.605526 2.440022 2.930479 4.277426 13 O 4.893399 4.333902 3.372374 3.005987 3.766607 14 C 4.283906 3.764631 2.468118 1.485967 2.536188 15 H 4.816453 4.168525 2.841700 2.157891 3.247788 16 H 4.853386 4.592749 3.416461 2.171529 2.687033 17 C 3.804225 2.530194 1.494117 2.486113 3.780839 18 H 4.389496 3.201984 2.157680 2.857234 4.153144 19 H 4.091240 2.699843 2.191257 3.436756 4.614947 6 7 8 9 10 6 C 0.000000 7 H 2.161827 0.000000 8 H 3.411551 2.483986 0.000000 9 H 2.159309 4.310503 4.984369 0.000000 10 H 1.089276 2.488241 4.309044 2.484680 0.000000 11 S 4.879952 6.080487 4.874071 4.178128 5.817741 12 O 5.030599 5.691088 3.897293 4.957438 6.089649 13 O 4.652691 5.825785 4.974609 4.070407 5.467718 14 C 3.804373 5.372053 4.630405 2.771807 4.688925 15 H 4.446244 5.886681 4.932123 3.490996 5.345324 16 H 4.076248 5.924721 5.544058 2.467488 4.774426 17 C 4.289229 4.684455 2.758183 4.648611 5.378366 18 H 4.768603 5.277052 3.441301 4.924658 5.832518 19 H 4.870091 4.785965 2.472745 5.565602 5.942448 11 12 13 14 15 11 S 0.000000 12 O 1.672068 0.000000 13 O 1.456259 2.621066 0.000000 14 C 1.846475 2.642241 2.663396 0.000000 15 H 2.437106 2.817923 3.582657 1.104098 0.000000 16 H 2.453612 3.630987 2.974736 1.103288 1.768529 17 C 2.719308 1.433849 3.524909 2.787714 2.802449 18 H 3.185740 2.045376 4.272378 2.892140 2.472550 19 H 3.542742 2.003352 4.172920 3.875288 3.897470 16 17 18 19 16 H 0.000000 17 C 3.886730 0.000000 18 H 3.960945 1.110200 0.000000 19 H 4.966877 1.109549 1.808019 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 2.904121 0.415264 0.506516 2 6 0 1.833202 1.295591 0.328429 3 6 0 0.632019 0.829850 -0.218580 4 6 0 0.495627 -0.525151 -0.568196 5 6 0 1.567626 -1.407895 -0.378600 6 6 0 2.770792 -0.933693 0.151142 7 1 0 3.839271 0.776432 0.930450 8 1 0 1.934935 2.340621 0.619001 9 1 0 1.461709 -2.459885 -0.636039 10 1 0 3.605623 -1.618216 0.296087 11 16 0 -2.078314 -0.385872 0.153557 12 8 0 -1.759190 1.250363 0.024306 13 8 0 -1.699924 -0.955038 1.439467 14 6 0 -0.829534 -0.963866 -1.077679 15 1 0 -1.064562 -0.515544 -2.058903 16 1 0 -0.904815 -2.056986 -1.206770 17 6 0 -0.517023 1.744179 -0.494431 18 1 0 -0.666112 1.878497 -1.586344 19 1 0 -0.421098 2.740763 -0.016185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294612 0.8102286 0.6800482 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 345.6317848754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999481 -0.031152 -0.008105 -0.001074 Ang= -3.69 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) = -0.756291484861E-01 A.U. after 18 cycles NFock= 17 Conv=0.44D-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 -0.000588456 0.001049690 -0.000425669 2 6 0.000855247 0.000025440 -0.000338704 3 6 0.004200036 -0.002919422 0.002866211 4 6 -0.000474802 0.004104094 -0.000733056 5 6 0.000709500 -0.000025560 -0.000254199 6 6 -0.000864773 -0.000826634 0.000437550 7 1 -0.000035659 0.000187137 0.000057585 8 1 -0.000078979 0.000291401 0.000070281 9 1 0.000008818 -0.000173210 0.000022368 10 1 -0.000073660 -0.000098795 0.000087467 11 16 -0.000798401 0.003584514 0.000080707 12 8 -0.003270663 -0.001899591 0.000891056 13 8 0.000027079 -0.000606499 -0.000397194 14 6 0.001219002 0.002911774 -0.002704862 15 1 0.000076528 0.000676799 0.000001613 16 1 0.000078629 -0.000557220 -0.000095274 17 6 -0.001142573 -0.005261363 0.000683049 18 1 -0.000144116 -0.000853889 0.000359645 19 1 0.000297243 0.000391336 -0.000608574 ------------------------------------------------------------------- Cartesian Forces: Max 0.005261363 RMS 0.001538828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005708637 RMS 0.001175037 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 20 16 DE= 1.73D-03 DEPred=-4.70D-04 R=-3.68D+00 Trust test=-3.68D+00 RLast= 2.30D+00 DXMaxT set to 2.70D-01 ITU= -1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01894174 RMS(Int)= 0.00010449 Iteration 2 RMS(Cart)= 0.00012469 RMS(Int)= 0.00004420 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64127 -0.00051 0.00000 -0.00445 -0.00444 2.63683 R2 2.64815 -0.00114 0.00000 -0.00996 -0.00995 2.63819 R3 2.05683 -0.00015 0.00000 -0.00134 -0.00134 2.05549 R4 2.64492 -0.00015 0.00000 -0.00135 -0.00135 2.64357 R5 2.05874 -0.00026 0.00000 -0.00231 -0.00231 2.05642 R6 2.65697 0.00571 0.00000 0.05000 0.04999 2.70696 R7 2.82347 0.00423 0.00000 0.03702 0.03707 2.86055 R8 2.64856 -0.00013 0.00000 -0.00118 -0.00120 2.64737 R9 2.80807 0.00018 0.00000 0.00155 0.00149 2.80956 R10 2.64096 -0.00081 0.00000 -0.00711 -0.00712 2.63384 R11 2.05640 -0.00017 0.00000 -0.00151 -0.00151 2.05489 R12 2.05843 -0.00013 0.00000 -0.00116 -0.00116 2.05727 R13 3.15975 0.00481 0.00000 0.04213 0.04216 3.20191 R14 2.75193 0.00045 0.00000 0.00395 0.00395 2.75588 R15 3.48933 0.00103 0.00000 0.00906 0.00899 3.49832 R16 2.70958 0.00360 0.00000 0.03157 0.03166 2.74124 R17 2.08644 0.00004 0.00000 0.00036 0.00036 2.08681 R18 2.08491 -0.00048 0.00000 -0.00419 -0.00419 2.08072 R19 2.09797 0.00004 0.00000 0.00032 0.00032 2.09829 R20 2.09674 -0.00043 0.00000 -0.00379 -0.00379 2.09296 A1 2.09565 0.00076 0.00000 0.00670 0.00671 2.10236 A2 2.09316 -0.00027 0.00000 -0.00239 -0.00240 2.09076 A3 2.09433 -0.00049 0.00000 -0.00431 -0.00431 2.09001 A4 2.09183 0.00008 0.00000 0.00066 0.00067 2.09250 A5 2.09282 0.00010 0.00000 0.00091 0.00091 2.09373 A6 2.09853 -0.00018 0.00000 -0.00157 -0.00158 2.09695 A7 2.09569 -0.00097 0.00000 -0.00849 -0.00852 2.08717 A8 2.12766 0.00012 0.00000 0.00106 0.00106 2.12872 A9 2.05923 0.00089 0.00000 0.00775 0.00774 2.06697 A10 2.09341 -0.00069 0.00000 -0.00602 -0.00599 2.08742 A11 2.04462 0.00138 0.00000 0.01208 0.01197 2.05659 A12 2.14423 -0.00071 0.00000 -0.00622 -0.00614 2.13809 A13 2.08984 0.00001 0.00000 0.00011 0.00009 2.08993 A14 2.09720 0.00002 0.00000 0.00019 0.00020 2.09740 A15 2.09612 -0.00003 0.00000 -0.00031 -0.00029 2.09583 A16 2.09979 0.00080 0.00000 0.00700 0.00700 2.10680 A17 2.09239 -0.00047 0.00000 -0.00408 -0.00408 2.08831 A18 2.09096 -0.00033 0.00000 -0.00293 -0.00293 2.08803 A19 1.98355 -0.00188 0.00000 -0.01650 -0.01651 1.96703 A20 1.69683 0.00281 0.00000 0.02463 0.02453 1.72136 A21 1.86579 -0.00043 0.00000 -0.00373 -0.00356 1.86223 A22 2.12978 -0.00070 0.00000 -0.00613 -0.00606 2.12372 A23 1.85676 -0.00028 0.00000 -0.00249 -0.00256 1.85420 A24 1.95482 -0.00029 0.00000 -0.00255 -0.00258 1.95224 A25 1.97522 0.00043 0.00000 0.00375 0.00379 1.97901 A26 1.89814 -0.00039 0.00000 -0.00343 -0.00346 1.89468 A27 1.91986 0.00070 0.00000 0.00611 0.00617 1.92602 A28 1.85855 -0.00016 0.00000 -0.00142 -0.00142 1.85713 A29 1.97000 -0.00072 0.00000 -0.00631 -0.00632 1.96369 A30 1.93788 0.00011 0.00000 0.00098 0.00097 1.93885 A31 1.98623 0.00020 0.00000 0.00178 0.00178 1.98800 A32 1.85579 -0.00054 0.00000 -0.00469 -0.00466 1.85112 A33 1.80112 0.00112 0.00000 0.00982 0.00979 1.81091 A34 1.90379 -0.00017 0.00000 -0.00152 -0.00152 1.90227 D1 -0.01161 -0.00014 0.00000 -0.00126 -0.00125 -0.01286 D2 3.12616 -0.00024 0.00000 -0.00209 -0.00211 3.12405 D3 3.14005 -0.00008 0.00000 -0.00070 -0.00069 3.13936 D4 -0.00537 -0.00017 0.00000 -0.00153 -0.00154 -0.00691 D5 -0.00352 -0.00005 0.00000 -0.00047 -0.00046 -0.00398 D6 -3.13601 0.00006 0.00000 0.00049 0.00049 -3.13552 D7 3.12800 -0.00012 0.00000 -0.00102 -0.00101 3.12699 D8 -0.00449 -0.00001 0.00000 -0.00006 -0.00006 -0.00455 D9 0.01784 0.00020 0.00000 0.00179 0.00174 0.01958 D10 -3.08548 -0.00096 0.00000 -0.00837 -0.00838 -3.09387 D11 -3.11992 0.00030 0.00000 0.00262 0.00259 -3.11732 D12 0.05995 -0.00086 0.00000 -0.00754 -0.00754 0.05241 D13 -0.00900 -0.00010 0.00000 -0.00089 -0.00085 -0.00985 D14 3.08780 -0.00056 0.00000 -0.00487 -0.00482 3.08298 D15 3.09580 0.00100 0.00000 0.00874 0.00879 3.10459 D16 -0.09058 0.00054 0.00000 0.00477 0.00482 -0.08576 D17 -2.28319 -0.00120 0.00000 -0.01050 -0.01039 -2.29358 D18 1.91810 -0.00010 0.00000 -0.00091 -0.00086 1.91724 D19 -0.23790 -0.00011 0.00000 -0.00100 -0.00095 -0.23885 D20 0.89590 -0.00230 0.00000 -0.02012 -0.02006 0.87584 D21 -1.18599 -0.00120 0.00000 -0.01052 -0.01054 -1.19653 D22 2.94120 -0.00121 0.00000 -0.01061 -0.01062 2.93057 D23 -0.00609 -0.00007 0.00000 -0.00064 -0.00065 -0.00674 D24 3.12788 -0.00010 0.00000 -0.00084 -0.00084 3.12704 D25 -3.10024 0.00035 0.00000 0.00309 0.00303 -3.09720 D26 0.03374 0.00033 0.00000 0.00289 0.00285 0.03658 D27 -0.90013 0.00155 0.00000 0.01358 0.01366 -0.88647 D28 1.17163 0.00074 0.00000 0.00645 0.00646 1.17810 D29 -3.01032 0.00062 0.00000 0.00542 0.00544 -3.00488 D30 2.19526 0.00108 0.00000 0.00950 0.00959 2.20485 D31 -2.01616 0.00027 0.00000 0.00238 0.00239 -2.01377 D32 0.08507 0.00015 0.00000 0.00135 0.00137 0.08644 D33 0.01236 0.00016 0.00000 0.00138 0.00137 0.01373 D34 -3.13833 0.00005 0.00000 0.00042 0.00042 -3.13791 D35 -3.12162 0.00018 0.00000 0.00158 0.00156 -3.12006 D36 0.01088 0.00007 0.00000 0.00062 0.00060 0.01148 D37 1.59170 0.00076 0.00000 0.00662 0.00645 1.59815 D38 -0.36393 0.00036 0.00000 0.00314 0.00312 -0.36081 D39 1.05666 -0.00161 0.00000 -0.01413 -0.01421 1.04245 D40 -1.05193 -0.00089 0.00000 -0.00781 -0.00783 -1.05977 D41 -3.08116 -0.00086 0.00000 -0.00755 -0.00757 -3.08873 D42 -0.99336 -0.00058 0.00000 -0.00512 -0.00518 -0.99854 D43 -3.10196 0.00014 0.00000 0.00120 0.00120 -3.10076 D44 1.15201 0.00017 0.00000 0.00146 0.00146 1.15347 D45 -0.53379 0.00147 0.00000 0.01287 0.01282 -0.52097 D46 1.59500 0.00081 0.00000 0.00706 0.00709 1.60209 D47 -2.68555 0.00088 0.00000 0.00775 0.00776 -2.67779 Item Value Threshold Converged? Maximum Force 0.005709 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.080922 0.001800 NO RMS Displacement 0.018929 0.001200 NO Predicted change in Energy=-2.020158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752115 -0.930057 -0.247346 2 6 0 1.578584 -1.446033 0.303646 3 6 0 0.500444 -0.595236 0.569602 4 6 0 0.603068 0.797453 0.250497 5 6 0 1.786087 1.292898 -0.313056 6 6 0 2.853763 0.428959 -0.550265 7 1 0 3.590170 -1.592698 -0.451547 8 1 0 1.502225 -2.509486 0.521459 9 1 0 1.869213 2.345877 -0.571441 10 1 0 3.773499 0.816521 -0.985085 11 16 0 -2.007856 0.793053 -0.349306 12 8 0 -1.963213 -0.662880 0.516244 13 8 0 -1.636128 0.626968 -1.749668 14 6 0 -0.592144 1.651786 0.478577 15 1 0 -0.824098 1.755777 1.553212 16 1 0 -0.480630 2.673735 0.084186 17 6 0 -0.771338 -1.093177 1.222304 18 1 0 -0.869072 -0.701955 2.256864 19 1 0 -0.862174 -2.196773 1.244204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395349 0.000000 3 C 2.418581 1.398919 0.000000 4 C 2.801883 2.446975 1.432460 0.000000 5 C 2.424677 2.815160 2.448880 1.400926 0.000000 6 C 1.396072 2.422981 2.800212 2.417155 1.393768 7 H 1.087716 2.153672 3.403540 3.889533 3.405960 8 H 2.155894 1.088212 2.161073 3.437696 3.903219 9 H 3.408269 3.902412 3.438844 2.162480 1.087399 10 H 2.153606 3.405529 3.888829 3.402743 2.151363 11 S 5.063283 4.278131 3.010533 2.678937 3.826900 12 O 4.784221 3.633573 2.465163 2.964623 4.309299 13 O 4.892646 4.341406 3.381972 3.007278 3.770792 14 C 4.286834 3.786706 2.500228 1.486753 2.532087 15 H 4.821308 4.193552 2.872135 2.156908 3.241956 16 H 4.852615 4.610966 3.447361 2.173129 2.683750 17 C 3.821152 2.547660 1.513735 2.531380 3.819831 18 H 4.408639 3.218655 2.175734 2.905328 4.199262 19 H 4.110033 2.721316 2.208333 3.478473 4.649317 6 7 8 9 10 6 C 0.000000 7 H 2.153866 0.000000 8 H 3.407302 2.479265 0.000000 9 H 2.155078 4.299819 4.990356 0.000000 10 H 1.088663 2.474391 4.300079 2.477163 0.000000 11 S 4.879374 6.086062 4.897516 4.182376 5.816255 12 O 5.053000 5.713251 3.926734 4.992310 6.111667 13 O 4.651548 5.824623 4.984438 4.078024 5.466679 14 C 3.798433 5.374342 4.658798 2.764520 4.679616 15 H 4.439788 5.892122 4.966766 3.480846 5.335077 16 H 4.069364 5.921222 5.566749 2.461523 4.763422 17 C 4.312801 4.698303 2.768791 4.692240 5.401393 18 H 4.797754 5.292803 3.449907 4.978633 5.862548 19 H 4.891091 4.802483 2.492094 5.602919 5.961470 11 12 13 14 15 11 S 0.000000 12 O 1.694377 0.000000 13 O 1.458347 2.627746 0.000000 14 C 1.851231 2.690526 2.665564 0.000000 15 H 2.438790 2.867541 3.583660 1.104291 0.000000 16 H 2.461158 3.676646 2.981183 1.101071 1.765971 17 C 2.748964 1.450601 3.541099 2.849572 2.868593 18 H 3.213098 2.056315 4.290304 2.962953 2.556872 19 H 3.576440 2.023620 4.187575 3.933256 3.964793 16 17 18 19 16 H 0.000000 17 C 3.945814 0.000000 18 H 4.033199 1.110370 0.000000 19 H 5.021261 1.107544 1.805550 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 2.905228 0.416575 0.500369 2 6 0 1.842162 1.302336 0.320599 3 6 0 0.637312 0.844233 -0.222958 4 6 0 0.497912 -0.538931 -0.568455 5 6 0 1.573707 -1.413834 -0.368951 6 6 0 2.770761 -0.929549 0.155570 7 1 0 3.842022 0.774954 0.921211 8 1 0 1.950337 2.346503 0.607336 9 1 0 1.473600 -2.468221 -0.615290 10 1 0 3.606761 -1.610330 0.306654 11 16 0 -2.079607 -0.398356 0.148025 12 8 0 -1.779122 1.264574 0.024404 13 8 0 -1.698337 -0.944292 1.445471 14 6 0 -0.823252 -0.998977 -1.071762 15 1 0 -1.059311 -0.567761 -2.060593 16 1 0 -0.891390 -2.092099 -1.184895 17 6 0 -0.524668 1.775541 -0.494733 18 1 0 -0.677839 1.915464 -1.585550 19 1 0 -0.425776 2.768566 -0.014343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9015360 0.8077652 0.6744769 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 344.6091802233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002580 0.000052 -0.000837 Ang= 0.31 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) = -0.751527627365E-01 A.U. after 16 cycles NFock= 15 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 0.002830044 -0.000527590 -0.001376208 2 6 -0.006853291 0.001836994 0.002487961 3 6 -0.004295157 0.012379094 0.002325035 4 6 -0.002148399 -0.015004103 0.003455058 5 6 -0.006183965 0.000724566 0.002483289 6 6 0.003829435 -0.001101821 -0.001283603 7 1 0.000596916 -0.000599748 -0.000039680 8 1 -0.000122440 -0.000458530 0.000265647 9 1 -0.000123335 0.000449370 -0.000053216 10 1 0.000743811 0.000359466 -0.000322249 11 16 0.001641243 -0.002810053 0.002427148 12 8 0.007934016 0.002006404 0.002967890 13 8 -0.000617349 -0.000372270 0.001617639 14 6 0.000326669 -0.004737617 -0.000957026 15 1 0.000059715 0.000484303 0.000001018 16 1 -0.000052515 -0.000220344 -0.000923309 17 6 0.002110303 0.006731998 -0.009593183 18 1 0.000274014 -0.000559559 -0.001428139 19 1 0.000050284 0.001419440 -0.002054072 ------------------------------------------------------------------- Cartesian Forces: Max 0.015004103 RMS 0.003793904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016806671 RMS 0.002715184 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 21 16 ITU= 0 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96293. Iteration 1 RMS(Cart)= 0.10663634 RMS(Int)= 0.14498139 Iteration 2 RMS(Cart)= 0.06998988 RMS(Int)= 0.07821801 Iteration 3 RMS(Cart)= 0.05997609 RMS(Int)= 0.01787729 Iteration 4 RMS(Cart)= 0.01847874 RMS(Int)= 0.00069022 Iteration 5 RMS(Cart)= 0.00041610 RMS(Int)= 0.00059633 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.00059633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63683 0.00330 -0.00355 0.00000 -0.00363 2.63320 R2 2.63819 0.00044 0.00942 0.00000 0.00920 2.64740 R3 2.05549 0.00083 0.00102 0.00000 0.00102 2.05651 R4 2.64357 -0.00331 0.01313 0.00000 0.01327 2.65684 R5 2.05642 0.00051 0.00260 0.00000 0.00260 2.05902 R6 2.70696 -0.01681 -0.04844 0.00000 -0.04825 2.65871 R7 2.86055 -0.01176 -0.02397 0.00000 -0.02358 2.83697 R8 2.64737 -0.00191 0.01113 0.00000 0.01121 2.65857 R9 2.80956 -0.00306 0.00062 0.00000 0.00018 2.80973 R10 2.63384 0.00441 -0.00057 0.00000 -0.00071 2.63313 R11 2.05489 0.00044 0.00226 0.00000 0.00226 2.05714 R12 2.05727 0.00089 0.00014 0.00000 0.00014 2.05742 R13 3.20191 -0.00695 -0.03222 0.00000 -0.03209 3.16982 R14 2.75588 -0.00167 0.00053 0.00000 0.00053 2.75640 R15 3.49832 -0.00356 -0.02784 0.00000 -0.02827 3.47005 R16 2.74124 -0.00973 -0.03595 0.00000 -0.03547 2.70577 R17 2.08681 0.00003 0.00431 0.00000 0.00431 2.09112 R18 2.08072 0.00012 0.00692 0.00000 0.00692 2.08764 R19 2.09829 -0.00155 0.00599 0.00000 0.00599 2.10429 R20 2.09296 -0.00146 0.00811 0.00000 0.00811 2.10106 A1 2.10236 -0.00291 -0.00955 0.00000 -0.00958 2.09278 A2 2.09076 0.00132 0.00504 0.00000 0.00506 2.09582 A3 2.09001 0.00160 0.00454 0.00000 0.00456 2.09457 A4 2.09250 0.00090 0.01233 0.00000 0.01265 2.10515 A5 2.09373 -0.00030 -0.00585 0.00000 -0.00601 2.08772 A6 2.09695 -0.00059 -0.00648 0.00000 -0.00664 2.09031 A7 2.08717 0.00272 -0.00254 0.00000 -0.00293 2.08424 A8 2.12872 -0.00330 -0.07486 0.00000 -0.07618 2.05253 A9 2.06697 0.00059 0.07759 0.00000 0.07930 2.14626 A10 2.08742 0.00170 0.00004 0.00000 0.00003 2.08745 A11 2.05659 -0.00041 0.04716 0.00000 0.04805 2.10464 A12 2.13809 -0.00129 -0.04626 0.00000 -0.04712 2.09097 A13 2.08993 0.00068 0.01202 0.00000 0.01223 2.10216 A14 2.09740 -0.00051 -0.00785 0.00000 -0.00795 2.08945 A15 2.09583 -0.00017 -0.00415 0.00000 -0.00425 2.09157 A16 2.10680 -0.00308 -0.01223 0.00000 -0.01233 2.09447 A17 2.08831 0.00158 0.00527 0.00000 0.00531 2.09363 A18 2.08803 0.00150 0.00699 0.00000 0.00704 2.09507 A19 1.96703 -0.00054 0.02082 0.00000 0.02067 1.98770 A20 1.72136 -0.00357 -0.05242 0.00000 -0.05085 1.67051 A21 1.86223 0.00133 0.00417 0.00000 0.00411 1.86633 A22 2.12372 -0.00018 -0.00249 0.00000 0.00092 2.12465 A23 1.85420 0.00130 0.05374 0.00000 0.05402 1.90821 A24 1.95224 -0.00066 -0.01276 0.00000 -0.01264 1.93960 A25 1.97901 0.00000 -0.01960 0.00000 -0.01986 1.95915 A26 1.89468 -0.00016 -0.01286 0.00000 -0.01283 1.88185 A27 1.92602 -0.00082 -0.01617 0.00000 -0.01637 1.90966 A28 1.85713 0.00029 0.00620 0.00000 0.00624 1.86337 A29 1.96369 0.00375 0.06774 0.00000 0.07074 2.03443 A30 1.93885 -0.00094 -0.00419 0.00000 -0.00496 1.93389 A31 1.98800 -0.00124 -0.04039 0.00000 -0.04097 1.94703 A32 1.85112 -0.00067 -0.05640 0.00000 -0.05724 1.79389 A33 1.81091 -0.00201 0.02941 0.00000 0.02832 1.83923 A34 1.90227 0.00110 0.00317 0.00000 0.00336 1.90563 D1 -0.01286 0.00009 0.00543 0.00000 0.00545 -0.00741 D2 3.12405 -0.00002 0.00715 0.00000 0.00718 3.13123 D3 3.13936 0.00004 0.00175 0.00000 0.00175 3.14111 D4 -0.00691 -0.00007 0.00347 0.00000 0.00348 -0.00342 D5 -0.00398 0.00003 -0.00076 0.00000 -0.00076 -0.00474 D6 -3.13552 -0.00005 -0.00531 0.00000 -0.00532 -3.14084 D7 3.12699 0.00008 0.00292 0.00000 0.00294 3.12993 D8 -0.00455 0.00000 -0.00163 0.00000 -0.00163 -0.00618 D9 0.01958 -0.00009 -0.00369 0.00000 -0.00372 0.01586 D10 -3.09387 -0.00045 -0.01436 0.00000 -0.01428 -3.10815 D11 -3.11732 0.00002 -0.00542 0.00000 -0.00546 -3.12278 D12 0.05241 -0.00034 -0.01609 0.00000 -0.01602 0.03639 D13 -0.00985 0.00008 -0.00235 0.00000 -0.00234 -0.01219 D14 3.08298 0.00021 0.02982 0.00000 0.02979 3.11278 D15 3.10459 0.00037 0.00641 0.00000 0.00623 3.11083 D16 -0.08576 0.00050 0.03857 0.00000 0.03837 -0.04739 D17 -2.29358 0.00074 -0.56971 0.00000 -0.56965 -2.86323 D18 1.91724 -0.00027 -0.53963 0.00000 -0.53998 1.37726 D19 -0.23885 -0.00005 -0.51141 0.00000 -0.51101 -0.74986 D20 0.87584 0.00034 -0.57943 0.00000 -0.57922 0.29661 D21 -1.19653 -0.00066 -0.54936 0.00000 -0.54955 -1.74608 D22 2.93057 -0.00045 -0.52113 0.00000 -0.52059 2.40999 D23 -0.00674 -0.00003 0.00695 0.00000 0.00697 0.00023 D24 3.12704 0.00002 0.01195 0.00000 0.01196 3.13901 D25 -3.09720 -0.00019 -0.02764 0.00000 -0.02767 -3.12488 D26 0.03658 -0.00015 -0.02264 0.00000 -0.02268 0.01391 D27 -0.88647 -0.00005 0.20363 0.00000 0.20336 -0.68311 D28 1.17810 0.00019 0.21402 0.00000 0.21404 1.39213 D29 -3.00488 0.00008 0.19930 0.00000 0.19925 -2.80563 D30 2.20485 0.00017 0.23724 0.00000 0.23698 2.44183 D31 -2.01377 0.00041 0.24762 0.00000 0.24765 -1.76612 D32 0.08644 0.00030 0.23291 0.00000 0.23287 0.31931 D33 0.01373 -0.00005 -0.00540 0.00000 -0.00542 0.00831 D34 -3.13791 0.00003 -0.00085 0.00000 -0.00086 -3.13877 D35 -3.12006 -0.00010 -0.01039 0.00000 -0.01040 -3.13047 D36 0.01148 -0.00002 -0.00584 0.00000 -0.00585 0.00563 D37 1.59815 -0.00033 -0.55524 0.00000 -0.55522 1.04294 D38 -0.36081 0.00017 -0.53938 0.00000 -0.54008 -0.90089 D39 1.04245 -0.00162 -0.00712 0.00000 -0.00654 1.03591 D40 -1.05977 -0.00148 -0.01531 0.00000 -0.01506 -1.07482 D41 -3.08873 -0.00128 -0.00673 0.00000 -0.00642 -3.09514 D42 -0.99854 0.00001 -0.00983 0.00000 -0.00968 -1.00822 D43 -3.10076 0.00015 -0.01803 0.00000 -0.01820 -3.11895 D44 1.15347 0.00035 -0.00944 0.00000 -0.00955 1.14391 D45 -0.52097 0.00051 0.84006 0.00000 0.84028 0.31931 D46 1.60209 0.00113 0.83512 0.00000 0.83559 2.43768 D47 -2.67779 0.00122 0.82763 0.00000 0.82760 -1.85019 Item Value Threshold Converged? Maximum Force 0.016807 0.000450 NO RMS Force 0.002715 0.000300 NO Maximum Displacement 1.101155 0.001800 NO RMS Displacement 0.236037 0.001200 NO Predicted change in Energy=-6.879573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782594 -0.912982 -0.153289 2 6 0 1.579924 -1.410692 0.344213 3 6 0 0.476519 -0.560136 0.533209 4 6 0 0.588020 0.801495 0.197094 5 6 0 1.804497 1.295115 -0.308639 6 6 0 2.895546 0.445128 -0.477970 7 1 0 3.631309 -1.579086 -0.295745 8 1 0 1.494308 -2.469647 0.586048 9 1 0 1.892092 2.347837 -0.571580 10 1 0 3.834650 0.834713 -0.867404 11 16 0 -2.107731 0.842109 -0.151600 12 8 0 -1.973565 -0.392933 0.975486 13 8 0 -1.915540 0.406864 -1.530445 14 6 0 -0.573587 1.716589 0.351967 15 1 0 -0.694403 2.033098 1.405402 16 1 0 -0.462814 2.638253 -0.246944 17 6 0 -0.771704 -1.158748 1.114051 18 1 0 -0.678677 -1.273678 2.217730 19 1 0 -0.998924 -2.148567 0.661498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393427 0.000000 3 C 2.431822 1.405939 0.000000 4 C 2.806840 2.428844 1.406927 0.000000 5 C 2.420021 2.792497 2.431911 1.406856 0.000000 6 C 1.400942 2.418866 2.807976 2.430511 1.393391 7 H 1.088258 2.155478 3.417326 3.895082 3.405648 8 H 2.151629 1.089588 2.164467 3.416579 3.882025 9 H 3.406010 3.881065 3.417706 2.163940 1.088593 10 H 2.161301 3.404945 3.896712 3.416850 2.155391 11 S 5.195732 4.349683 3.018875 2.718513 3.941498 12 O 4.915855 3.749882 2.495291 2.931598 4.332693 13 O 5.070603 4.363040 3.303892 3.067236 4.015032 14 C 4.293469 3.797045 2.513772 1.486847 2.503862 15 H 4.816473 4.261264 2.976011 2.149759 3.118823 16 H 4.811727 4.573423 3.423548 2.162199 2.636006 17 C 3.781479 2.487223 1.501258 2.555819 3.831749 18 H 4.210965 2.937705 2.163615 3.161302 4.375773 19 H 4.060841 2.701034 2.171751 3.381853 4.545248 6 7 8 9 10 6 C 0.000000 7 H 2.161480 0.000000 8 H 3.404632 2.477384 0.000000 9 H 2.153134 4.303683 4.970562 0.000000 10 H 1.088738 2.488889 4.302153 2.480038 0.000000 11 S 5.029602 6.230533 4.948387 4.294437 5.985342 12 O 5.150060 5.868355 4.060855 4.984831 6.216005 13 O 4.925010 6.019636 4.937704 4.380053 5.804082 14 C 3.786858 5.381649 4.674992 2.707580 4.658017 15 H 4.353903 5.886727 5.073116 3.270700 5.207120 16 H 4.017680 5.877939 5.533069 2.394851 4.701694 17 C 4.307630 4.642277 2.670591 4.715220 5.396161 18 H 4.795431 4.998681 2.968938 5.244471 5.859478 19 H 4.815864 4.762319 2.514953 5.485992 5.882256 11 12 13 14 15 11 S 0.000000 12 O 1.677394 0.000000 13 O 1.458626 2.631108 0.000000 14 C 1.836272 2.607450 2.657009 0.000000 15 H 2.416651 2.776096 3.571416 1.106571 0.000000 16 H 2.437412 3.600665 2.955823 1.104731 1.774851 17 C 2.718505 1.431831 3.279155 2.981205 3.206047 18 H 3.483170 1.998904 4.289856 3.526160 3.405126 19 H 3.291614 2.032428 3.489273 3.900788 4.258221 16 17 18 19 16 H 0.000000 17 C 4.045360 0.000000 18 H 4.628652 1.113540 0.000000 19 H 4.901666 1.111834 1.813794 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 2.972275 0.488095 0.401181 2 6 0 1.858117 1.311229 0.250380 3 6 0 0.627523 0.779928 -0.173909 4 6 0 0.521474 -0.599666 -0.428699 5 6 0 1.650067 -1.424472 -0.269903 6 6 0 2.868026 -0.883813 0.137286 7 1 0 3.920706 0.908648 0.729692 8 1 0 1.942030 2.375916 0.466255 9 1 0 1.569503 -2.492551 -0.464201 10 1 0 3.737877 -1.527807 0.255529 11 16 0 -2.138060 -0.399624 0.097774 12 8 0 -1.824597 1.158203 -0.439411 13 8 0 -1.852596 -0.604897 1.513388 14 6 0 -0.776445 -1.194908 -0.843194 15 1 0 -0.966262 -1.027344 -1.920409 16 1 0 -0.806705 -2.287168 -0.680458 17 6 0 -0.516616 1.734704 -0.355912 18 1 0 -0.426021 2.280971 -1.322015 19 1 0 -0.571133 2.470287 0.476025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0144696 0.7744319 0.6506931 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 344.2443845501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001900 -0.000317 0.000046 Ang= -0.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998958 0.044899 0.007883 -0.002046 Ang= 5.23 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) = -0.773573312640E-01 A.U. after 13 cycles NFock= 12 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 0.000525764 0.000653548 -0.000485177 2 6 -0.001006530 0.000170133 0.000328733 3 6 0.001138683 0.001034548 0.000313518 4 6 -0.000160664 -0.000261883 -0.000062281 5 6 -0.000729941 0.000036286 0.000306127 6 6 0.000237861 -0.000748475 0.000129745 7 1 0.000092958 0.000006968 0.000055357 8 1 0.000042568 -0.000025198 0.000095348 9 1 -0.000011540 -0.000046374 -0.000087111 10 1 0.000073418 -0.000011251 -0.000073389 11 16 0.001405744 0.002445862 0.002378513 12 8 0.000279144 -0.000626882 -0.002147717 13 8 -0.000575261 -0.001794983 -0.000584192 14 6 -0.000990030 -0.000349117 -0.000974734 15 1 0.000412758 0.000234509 0.000025802 16 1 0.000087607 0.000022692 0.000435178 17 6 -0.001058004 -0.001290802 0.001104167 18 1 0.000103070 -0.000117627 -0.000653083 19 1 0.000132396 0.000668047 -0.000104805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445862 RMS 0.000794253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001645364 RMS 0.000421803 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 22 16 ITU= 0 0 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68494. Iteration 1 RMS(Cart)= 0.00617089 RMS(Int)= 0.00003533 Iteration 2 RMS(Cart)= 0.00004211 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63320 0.00056 -0.00004 0.00000 -0.00004 2.63315 R2 2.64740 -0.00065 0.00040 0.00000 0.00039 2.64779 R3 2.05651 0.00006 0.00003 0.00000 0.00003 2.05654 R4 2.65684 -0.00048 0.00025 0.00000 0.00025 2.65709 R5 2.05902 0.00004 0.00007 0.00000 0.00007 2.05909 R6 2.65871 -0.00030 -0.00140 0.00000 -0.00140 2.65730 R7 2.83697 0.00066 -0.00090 0.00000 -0.00090 2.83607 R8 2.65857 -0.00038 0.00024 0.00000 0.00024 2.65881 R9 2.80973 -0.00021 0.00032 0.00000 0.00032 2.81005 R10 2.63313 0.00042 0.00008 0.00000 0.00008 2.63321 R11 2.05714 -0.00002 0.00006 0.00000 0.00006 2.05720 R12 2.05742 0.00009 0.00000 0.00000 0.00000 2.05742 R13 3.16982 -0.00068 -0.00094 0.00000 -0.00094 3.16888 R14 2.75640 0.00101 0.00001 0.00000 0.00001 2.75642 R15 3.47005 -0.00080 -0.00044 0.00000 -0.00044 3.46961 R16 2.70577 -0.00029 -0.00128 0.00000 -0.00127 2.70449 R17 2.09112 0.00005 0.00011 0.00000 0.00011 2.09123 R18 2.08764 -0.00021 0.00018 0.00000 0.00018 2.08782 R19 2.10429 -0.00063 0.00016 0.00000 0.00016 2.10444 R20 2.10106 -0.00058 0.00021 0.00000 0.00021 2.10128 A1 2.09278 -0.00016 -0.00023 0.00000 -0.00023 2.09255 A2 2.09582 0.00012 0.00012 0.00000 0.00012 2.09594 A3 2.09457 0.00004 0.00011 0.00000 0.00011 2.09468 A4 2.10515 0.00008 0.00010 0.00000 0.00011 2.10526 A5 2.08772 -0.00006 -0.00004 0.00000 -0.00004 2.08767 A6 2.09031 -0.00002 -0.00006 0.00000 -0.00006 2.09025 A7 2.08424 0.00009 0.00020 0.00000 0.00019 2.08444 A8 2.05253 -0.00041 -0.00107 0.00000 -0.00108 2.05146 A9 2.14626 0.00032 0.00088 0.00000 0.00089 2.14715 A10 2.08745 -0.00008 0.00001 0.00000 0.00001 2.08746 A11 2.10464 0.00031 0.00063 0.00000 0.00064 2.10528 A12 2.09097 -0.00024 -0.00063 0.00000 -0.00064 2.09034 A13 2.10216 0.00014 0.00018 0.00000 0.00018 2.10234 A14 2.08945 -0.00005 -0.00014 0.00000 -0.00014 2.08931 A15 2.09157 -0.00009 -0.00004 0.00000 -0.00004 2.09153 A16 2.09447 -0.00008 -0.00026 0.00000 -0.00026 2.09421 A17 2.09363 0.00000 0.00011 0.00000 0.00011 2.09373 A18 2.09507 0.00008 0.00015 0.00000 0.00015 2.09522 A19 1.98770 -0.00165 0.00065 0.00000 0.00065 1.98835 A20 1.67051 0.00062 -0.00246 0.00000 -0.00244 1.66807 A21 1.86633 0.00136 0.00015 0.00000 0.00015 1.86648 A22 2.12465 0.00049 -0.00240 0.00000 -0.00237 2.12227 A23 1.90821 -0.00022 0.00123 0.00000 0.00123 1.90944 A24 1.93960 -0.00019 -0.00042 0.00000 -0.00042 1.93918 A25 1.95915 0.00007 -0.00034 0.00000 -0.00034 1.95881 A26 1.88185 0.00020 -0.00036 0.00000 -0.00036 1.88149 A27 1.90966 0.00041 -0.00029 0.00000 -0.00029 1.90936 A28 1.86337 -0.00023 0.00014 0.00000 0.00014 1.86351 A29 2.03443 -0.00075 -0.00027 0.00000 -0.00025 2.03418 A30 1.93389 0.00013 0.00041 0.00000 0.00041 1.93430 A31 1.94703 -0.00003 -0.00067 0.00000 -0.00067 1.94636 A32 1.79389 0.00025 -0.00091 0.00000 -0.00092 1.79297 A33 1.83923 0.00039 0.00152 0.00000 0.00151 1.84075 A34 1.90563 0.00007 -0.00005 0.00000 -0.00005 1.90559 D1 -0.00741 -0.00004 0.00013 0.00000 0.00013 -0.00729 D2 3.13123 -0.00005 0.00017 0.00000 0.00017 3.13140 D3 3.14111 -0.00003 0.00004 0.00000 0.00004 3.14115 D4 -0.00342 -0.00004 0.00008 0.00000 0.00008 -0.00334 D5 -0.00474 0.00003 -0.00002 0.00000 -0.00002 -0.00475 D6 -3.14084 0.00006 -0.00013 0.00000 -0.00013 -3.14097 D7 3.12993 0.00002 0.00007 0.00000 0.00007 3.12999 D8 -0.00618 0.00005 -0.00004 0.00000 -0.00004 -0.00622 D9 0.01586 0.00000 -0.00008 0.00000 -0.00008 0.01578 D10 -3.10815 -0.00029 -0.00043 0.00000 -0.00043 -3.10858 D11 -3.12278 0.00001 -0.00012 0.00000 -0.00012 -3.12290 D12 0.03639 -0.00028 -0.00047 0.00000 -0.00047 0.03592 D13 -0.01219 0.00006 -0.00007 0.00000 -0.00007 -0.01226 D14 3.11278 -0.00003 0.00080 0.00000 0.00080 3.11358 D15 3.11083 0.00036 0.00029 0.00000 0.00029 3.11111 D16 -0.04739 0.00027 0.00116 0.00000 0.00116 -0.04623 D17 -2.86323 -0.00013 -0.01506 0.00000 -0.01506 -2.87829 D18 1.37726 -0.00004 -0.01399 0.00000 -0.01400 1.36327 D19 -0.74986 -0.00020 -0.01375 0.00000 -0.01375 -0.76361 D20 0.29661 -0.00043 -0.01542 0.00000 -0.01542 0.28120 D21 -1.74608 -0.00034 -0.01435 0.00000 -0.01435 -1.76043 D22 2.40999 -0.00050 -0.01411 0.00000 -0.01411 2.39588 D23 0.00023 -0.00007 0.00017 0.00000 0.00017 0.00039 D24 3.13901 -0.00009 0.00030 0.00000 0.00030 3.13931 D25 -3.12488 0.00001 -0.00070 0.00000 -0.00070 -3.12558 D26 0.01391 -0.00001 -0.00057 0.00000 -0.00057 0.01334 D27 -0.68311 0.00038 0.00555 0.00000 0.00555 -0.67756 D28 1.39213 0.00036 0.00563 0.00000 0.00563 1.39777 D29 -2.80563 -0.00003 0.00529 0.00000 0.00529 -2.80034 D30 2.44183 0.00029 0.00643 0.00000 0.00643 2.44825 D31 -1.76612 0.00027 0.00651 0.00000 0.00651 -1.75961 D32 0.31931 -0.00011 0.00617 0.00000 0.00617 0.32547 D33 0.00831 0.00002 -0.00013 0.00000 -0.00013 0.00818 D34 -3.13877 0.00000 -0.00002 0.00000 -0.00002 -3.13879 D35 -3.13047 0.00004 -0.00026 0.00000 -0.00026 -3.13073 D36 0.00563 0.00002 -0.00015 0.00000 -0.00015 0.00548 D37 1.04294 0.00160 -0.01465 0.00000 -0.01465 1.02828 D38 -0.90089 0.00021 -0.01374 0.00000 -0.01375 -0.91463 D39 1.03591 -0.00069 -0.00058 0.00000 -0.00058 1.03533 D40 -1.07482 -0.00044 -0.00058 0.00000 -0.00058 -1.07540 D41 -3.09514 -0.00048 -0.00039 0.00000 -0.00039 -3.09553 D42 -1.00822 0.00048 -0.00036 0.00000 -0.00036 -1.00858 D43 -3.11895 0.00073 -0.00036 0.00000 -0.00036 -3.11931 D44 1.14391 0.00068 -0.00017 0.00000 -0.00017 1.14374 D45 0.31931 -0.00004 0.02200 0.00000 0.02200 0.34131 D46 2.43768 -0.00012 0.02170 0.00000 0.02170 2.45938 D47 -1.85019 0.00020 0.02184 0.00000 0.02184 -1.82835 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.026571 0.001800 NO RMS Displacement 0.006172 0.001200 NO Predicted change in Energy=-4.409023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783517 -0.912672 -0.150805 2 6 0 1.580131 -1.410039 0.345244 3 6 0 0.476266 -0.559389 0.532113 4 6 0 0.587842 0.801382 0.195646 5 6 0 1.805059 1.295137 -0.308528 6 6 0 2.896715 0.445501 -0.476039 7 1 0 3.632510 -1.578788 -0.291649 8 1 0 1.494209 -2.468868 0.587687 9 1 0 1.892700 2.347862 -0.571574 10 1 0 3.836286 0.835181 -0.864255 11 16 0 -2.109951 0.842220 -0.145698 12 8 0 -1.969831 -0.386033 0.987329 13 8 0 -1.922758 0.400476 -1.523171 14 6 0 -0.573540 1.717288 0.349009 15 1 0 -0.691227 2.038849 1.401330 16 1 0 -0.463910 2.636051 -0.254731 17 6 0 -0.771806 -1.159130 1.110886 18 1 0 -0.675196 -1.287555 2.212852 19 1 0 -1.004501 -2.142742 0.647437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393405 0.000000 3 C 2.431994 1.406074 0.000000 4 C 2.806956 2.428456 1.406185 0.000000 5 C 2.420058 2.792130 2.431385 1.406983 0.000000 6 C 1.401151 2.418869 2.807979 2.430783 1.393433 7 H 1.088272 2.155544 3.417548 3.895211 3.405776 8 H 2.151612 1.089624 2.164580 3.416099 3.881696 9 H 3.406124 3.880731 3.417092 2.163996 1.088624 10 H 2.161555 3.405016 3.896717 3.417151 2.155522 11 S 5.198625 4.350907 3.018684 2.719608 3.944483 12 O 4.915996 3.750078 2.494126 2.928891 4.330747 13 O 5.075113 4.363389 3.301643 3.068903 4.021491 14 C 4.293756 3.797168 2.513738 1.487014 2.503657 15 H 4.816062 4.262536 2.978157 2.149655 3.115793 16 H 4.811447 4.572627 3.422556 2.162182 2.636127 17 C 3.780599 2.486115 1.500783 2.555369 3.831239 18 H 4.205962 2.930778 2.163557 3.166709 4.379420 19 H 4.061939 2.703423 2.170940 3.377505 4.541642 6 7 8 9 10 6 C 0.000000 7 H 2.161745 0.000000 8 H 3.404715 2.477459 0.000000 9 H 2.153172 4.303938 4.970268 0.000000 10 H 1.088740 2.489307 4.302348 2.480200 0.000000 11 S 5.033211 6.233653 4.948851 4.297620 5.989499 12 O 5.149384 5.868958 4.061709 4.982318 6.215361 13 O 4.932122 6.024544 4.936043 4.388116 5.812893 14 C 3.786927 5.381953 4.675089 2.706923 4.657970 15 H 4.351620 5.886270 5.075200 3.265657 5.203851 16 H 4.017622 5.877660 5.532097 2.395214 4.701738 17 C 4.307112 4.641251 2.669077 4.714790 5.395643 18 H 4.795015 4.991360 2.956853 5.250083 5.859016 19 H 4.814633 4.764640 2.520611 5.481358 5.881025 11 12 13 14 15 11 S 0.000000 12 O 1.676898 0.000000 13 O 1.458634 2.631239 0.000000 14 C 1.836038 2.604043 2.656961 0.000000 15 H 2.416194 2.772414 3.571224 1.106631 0.000000 16 H 2.437041 3.597707 2.955499 1.104828 1.775066 17 C 2.715702 1.431156 3.270370 2.982205 3.212152 18 H 3.486721 1.997681 4.285292 3.537419 3.424002 19 H 3.280409 2.033080 3.467376 3.895462 4.260540 16 17 18 19 16 H 0.000000 17 C 4.045133 0.000000 18 H 4.639859 1.113623 0.000000 19 H 4.893160 1.111947 1.813922 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 2.973644 0.490126 0.398343 2 6 0 1.858167 1.311595 0.248417 3 6 0 0.627187 0.778111 -0.172447 4 6 0 0.522013 -0.601261 -0.424689 5 6 0 1.651875 -1.424772 -0.267065 6 6 0 2.870281 -0.882508 0.136780 7 1 0 3.922281 0.912309 0.724205 8 1 0 1.941254 2.376795 0.462256 9 1 0 1.571867 -2.493206 -0.459815 10 1 0 3.741011 -1.525481 0.254127 11 16 0 -2.139490 -0.398985 0.096609 12 8 0 -1.822639 1.153815 -0.451483 13 8 0 -1.856897 -0.595104 1.514103 14 6 0 -0.775699 -1.199202 -0.836539 15 1 0 -0.964019 -1.038618 -1.915139 16 1 0 -0.805771 -2.290480 -0.666678 17 6 0 -0.517260 1.732112 -0.352647 18 1 0 -0.421843 2.288099 -1.312819 19 1 0 -0.577888 2.459453 0.486237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0181307 0.7737689 0.6503776 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 344.2660920764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000601 -0.000100 0.000014 Ang= -0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001299 0.000217 -0.000031 Ang= 0.15 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) = -0.773597035694E-01 A.U. after 7 cycles NFock= 6 Conv=0.81D-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 0.000453162 0.000737067 -0.000486629 2 6 -0.000820549 0.000135697 0.000267540 3 6 0.001428835 0.000666896 0.000379577 4 6 -0.000156678 0.000291983 -0.000184296 5 6 -0.000569783 0.000013219 0.000254085 6 6 0.000105156 -0.000778531 0.000179411 7 1 0.000077857 0.000029397 0.000056902 8 1 0.000044009 -0.000004263 0.000091632 9 1 -0.000008339 -0.000065948 -0.000086318 10 1 0.000052361 -0.000023813 -0.000064475 11 16 0.001386770 0.002875103 0.002271382 12 8 -0.000110416 -0.000841689 -0.002013437 13 8 -0.000593666 -0.001882495 -0.000642051 14 6 -0.000929588 -0.000179592 -0.001088482 15 1 0.000424468 0.000234520 0.000017120 16 1 0.000109380 0.000008828 0.000465595 17 6 -0.001140319 -0.001729575 0.001302759 18 1 0.000106810 -0.000128277 -0.000643310 19 1 0.000140531 0.000641472 -0.000077005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875103 RMS 0.000831890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001747353 RMS 0.000444965 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 15 16 22 23 ITU= 0 0 0 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00009 0.00330 0.01413 0.01580 0.01810 Eigenvalues --- 0.02080 0.02096 0.02112 0.02116 0.02127 Eigenvalues --- 0.02183 0.04481 0.05107 0.05454 0.06958 Eigenvalues --- 0.07533 0.09442 0.10338 0.10604 0.12499 Eigenvalues --- 0.13497 0.15947 0.16003 0.16012 0.16023 Eigenvalues --- 0.16611 0.19788 0.21750 0.22001 0.22650 Eigenvalues --- 0.23372 0.24721 0.28857 0.30952 0.32400 Eigenvalues --- 0.32748 0.33267 0.34691 0.34893 0.34922 Eigenvalues --- 0.35007 0.35176 0.36339 0.38918 0.43513 Eigenvalues --- 0.44120 0.45902 0.47278 0.48016 0.50639 Eigenvalues --- 0.54701 Eigenvalue 1 is 9.36D-05 Eigenvector: D45 D47 D46 D20 D21 1 -0.34669 -0.34579 -0.33894 0.29648 0.27727 D22 D17 D18 D19 D37 1 0.27548 0.27304 0.25383 0.25203 0.17557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-8.41381037D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73806 0.26194 Iteration 1 RMS(Cart)= 0.13767203 RMS(Int)= 0.30563265 Iteration 2 RMS(Cart)= 0.12339304 RMS(Int)= 0.22777422 Iteration 3 RMS(Cart)= 0.10559558 RMS(Int)= 0.15964059 Iteration 4 RMS(Cart)= 0.07852687 RMS(Int)= 0.10109904 Iteration 5 RMS(Cart)= 0.07235147 RMS(Int)= 0.05905578 Iteration 6 RMS(Cart)= 0.04047193 RMS(Int)= 0.04866461 Iteration 7 RMS(Cart)= 0.00394704 RMS(Int)= 0.04855189 Iteration 8 RMS(Cart)= 0.00039186 RMS(Int)= 0.04855567 Iteration 9 RMS(Cart)= 0.00009459 RMS(Int)= 0.04855762 Iteration 10 RMS(Cart)= 0.00003697 RMS(Int)= 0.04855841 Iteration 11 RMS(Cart)= 0.00001460 RMS(Int)= 0.04855873 Iteration 12 RMS(Cart)= 0.00000579 RMS(Int)= 0.04855886 Iteration 13 RMS(Cart)= 0.00000230 RMS(Int)= 0.04855891 Iteration 14 RMS(Cart)= 0.00000091 RMS(Int)= 0.04855893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 0.00048 0.00001 -0.00919 -0.00156 2.63160 R2 2.64779 -0.00073 -0.00010 0.00260 0.02314 2.67093 R3 2.05654 0.00004 -0.00001 -0.00031 -0.00032 2.05622 R4 2.65709 -0.00041 -0.00007 0.01506 0.00187 2.65897 R5 2.05909 0.00002 -0.00002 0.00067 0.00065 2.05974 R6 2.65730 0.00032 0.00037 -0.01530 -0.03976 2.61754 R7 2.83607 0.00116 0.00024 0.02910 -0.01258 2.82349 R8 2.65881 -0.00036 -0.00006 0.01860 0.01095 2.66976 R9 2.81005 -0.00020 -0.00008 0.00465 0.04547 2.85552 R10 2.63321 0.00027 -0.00002 -0.01082 0.00201 2.63522 R11 2.05720 -0.00004 -0.00002 0.00116 0.00114 2.05835 R12 2.05742 0.00006 0.00000 -0.00104 -0.00104 2.05638 R13 3.16888 -0.00022 0.00025 -0.00070 -0.00401 3.16487 R14 2.75642 0.00110 0.00000 0.01649 0.01649 2.77291 R15 3.46961 -0.00068 0.00012 -0.03693 0.00324 3.47285 R16 2.70449 0.00012 0.00033 -0.02623 -0.06963 2.63486 R17 2.09123 0.00004 -0.00003 0.00773 0.00770 2.09893 R18 2.08782 -0.00024 -0.00005 0.01447 0.01442 2.10224 R19 2.10444 -0.00061 -0.00004 0.00122 0.00118 2.10562 R20 2.10128 -0.00056 -0.00006 0.00424 0.00419 2.10546 A1 2.09255 -0.00006 0.00006 -0.00776 -0.00465 2.08790 A2 2.09594 0.00008 -0.00003 0.00776 0.00620 2.10214 A3 2.09468 -0.00002 -0.00003 0.00001 -0.00154 2.09314 A4 2.10526 0.00007 -0.00003 0.01344 -0.01765 2.08760 A5 2.08767 -0.00005 0.00001 -0.00129 0.01422 2.10189 A6 2.09025 -0.00002 0.00002 -0.01215 0.00340 2.09365 A7 2.08444 -0.00002 -0.00005 -0.00189 0.03490 2.11934 A8 2.05146 -0.00031 0.00028 -0.08431 0.03570 2.08716 A9 2.14715 0.00034 -0.00023 0.08778 -0.07306 2.07410 A10 2.08746 -0.00014 0.00000 -0.01600 -0.01315 2.07431 A11 2.10528 0.00039 -0.00017 0.10590 0.01659 2.12186 A12 2.09034 -0.00025 0.00017 -0.08855 -0.00727 2.08306 A13 2.10234 0.00014 -0.00005 0.01927 -0.00116 2.10118 A14 2.08931 -0.00004 0.00004 -0.01176 -0.00151 2.08780 A15 2.09153 -0.00009 0.00001 -0.00750 0.00265 2.09418 A16 2.09421 0.00003 0.00007 -0.00666 0.00161 2.09582 A17 2.09373 -0.00005 -0.00003 -0.00029 -0.00446 2.08928 A18 2.09522 0.00003 -0.00004 0.00700 0.00283 2.09806 A19 1.98835 -0.00175 -0.00017 -0.08166 -0.06580 1.92255 A20 1.66807 0.00081 0.00064 0.00504 -0.09890 1.56917 A21 1.86648 0.00137 -0.00004 0.00433 -0.03551 1.83098 A22 2.12227 0.00047 0.00062 -0.10552 -0.29443 1.82785 A23 1.90944 -0.00025 -0.00032 0.15095 0.09379 2.00324 A24 1.93918 -0.00020 0.00011 -0.04509 -0.03687 1.90231 A25 1.95881 0.00007 0.00009 -0.04726 -0.02583 1.93298 A26 1.88149 0.00019 0.00009 -0.02297 -0.00918 1.87230 A27 1.90936 0.00046 0.00008 -0.03499 -0.01418 1.89518 A28 1.86351 -0.00024 -0.00004 -0.00491 -0.01267 1.85084 A29 2.03418 -0.00091 0.00006 -0.00818 -0.23895 1.79523 A30 1.93430 0.00018 -0.00011 0.01314 0.09777 2.03207 A31 1.94636 -0.00001 0.00018 -0.05515 -0.03765 1.90871 A32 1.79297 0.00027 0.00024 -0.05734 0.04668 1.83964 A33 1.84075 0.00048 -0.00040 0.09462 0.13407 1.97481 A34 1.90559 0.00004 0.00001 0.01821 0.00647 1.91205 D1 -0.00729 -0.00005 -0.00003 0.00964 0.01150 0.00421 D2 3.13140 -0.00006 -0.00004 0.00795 0.00524 3.13665 D3 3.14115 -0.00003 -0.00001 0.00685 0.00966 -3.13237 D4 -0.00334 -0.00005 -0.00002 0.00516 0.00340 0.00006 D5 -0.00475 0.00003 0.00000 0.01292 0.01621 0.01146 D6 -3.14097 0.00006 0.00003 0.00291 0.00260 -3.13837 D7 3.12999 0.00002 -0.00002 0.01573 0.01808 -3.13512 D8 -0.00622 0.00005 0.00001 0.00572 0.00446 -0.00176 D9 0.01578 0.00001 0.00002 -0.02612 -0.03507 -0.01929 D10 -3.10858 -0.00032 0.00011 -0.12624 -0.13050 3.04411 D11 -3.12290 0.00002 0.00003 -0.02444 -0.02886 3.13142 D12 0.03592 -0.00030 0.00012 -0.12457 -0.12429 -0.08837 D13 -0.01226 0.00005 0.00002 0.02037 0.03035 0.01809 D14 3.11358 -0.00005 -0.00021 0.11869 0.14214 -3.02747 D15 3.11111 0.00039 -0.00008 0.12442 0.12620 -3.04588 D16 -0.04623 0.00029 -0.00030 0.22274 0.23799 0.19175 D17 -2.87829 -0.00016 0.00395 -1.08240 -1.01500 2.38989 D18 1.36327 -0.00004 0.00367 -1.01167 -0.97509 0.38817 D19 -0.76361 -0.00022 0.00360 -1.00595 -1.02647 -1.79008 D20 0.28120 -0.00050 0.00404 -1.18537 -1.10906 -0.82787 D21 -1.76043 -0.00037 0.00376 -1.11464 -1.06916 -2.82959 D22 2.39588 -0.00055 0.00370 -1.10892 -1.12053 1.27534 D23 0.00039 -0.00007 -0.00004 0.00196 -0.00244 -0.00205 D24 3.13931 -0.00010 -0.00008 0.00603 0.00621 -3.13767 D25 -3.12558 0.00002 0.00018 -0.09729 -0.11192 3.04568 D26 0.01334 0.00000 0.00015 -0.09322 -0.10327 -0.08994 D27 -0.67756 0.00043 -0.00145 0.48042 0.48026 -0.19730 D28 1.39777 0.00038 -0.00148 0.52019 0.50487 1.90263 D29 -2.80034 -0.00002 -0.00139 0.45107 0.44954 -2.35080 D30 2.44825 0.00033 -0.00168 0.57957 0.59255 3.04080 D31 -1.75961 0.00028 -0.00170 0.61933 0.61715 -1.14245 D32 0.32547 -0.00012 -0.00162 0.55021 0.56182 0.88730 D33 0.00818 0.00003 0.00003 -0.01866 -0.02080 -0.01262 D34 -3.13879 0.00000 0.00000 -0.00866 -0.00715 3.13725 D35 -3.13073 0.00005 0.00007 -0.02272 -0.02948 3.12298 D36 0.00548 0.00002 0.00004 -0.01272 -0.01582 -0.01034 D37 1.02828 0.00169 0.00384 -0.62246 -0.57964 0.44865 D38 -0.91463 0.00022 0.00360 -0.60725 -0.48448 -1.39912 D39 1.03533 -0.00072 0.00015 -0.33308 -0.35685 0.67848 D40 -1.07540 -0.00045 0.00015 -0.35299 -0.36254 -1.43794 D41 -3.09553 -0.00050 0.00010 -0.31622 -0.33560 2.85205 D42 -1.00858 0.00048 0.00009 -0.24814 -0.24784 -1.25642 D43 -3.11931 0.00076 0.00009 -0.26804 -0.25352 2.91035 D44 1.14374 0.00070 0.00004 -0.23127 -0.22659 0.91715 D45 0.34131 -0.00009 -0.00576 1.33139 1.22418 1.56550 D46 2.45938 -0.00018 -0.00568 1.30177 1.24313 -2.58068 D47 -1.82835 0.00015 -0.00572 1.33387 1.33668 -0.49167 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 1.565500 0.001800 NO RMS Displacement 0.487879 0.001200 NO Predicted change in Energy=-4.669981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.890253 -0.881319 0.105363 2 6 0 1.658792 -1.392614 0.507064 3 6 0 0.517742 -0.570340 0.465858 4 6 0 0.593483 0.750084 0.054317 5 6 0 1.844123 1.266945 -0.351507 6 6 0 2.980563 0.458967 -0.334141 7 1 0 3.779759 -1.507750 0.123602 8 1 0 1.573340 -2.425681 0.843965 9 1 0 1.918794 2.304652 -0.674015 10 1 0 3.941645 0.858924 -0.651183 11 16 0 -2.192070 0.846633 0.523011 12 8 0 -1.403922 -0.178594 1.587255 13 8 0 -2.542804 0.126595 -0.706491 14 6 0 -0.596502 1.676856 0.145881 15 1 0 -0.413942 2.421267 0.949741 16 1 0 -0.714184 2.261226 -0.793390 17 6 0 -0.822752 -1.152642 0.776349 18 1 0 -0.829097 -2.086318 1.384426 19 1 0 -1.380708 -1.322157 -0.173022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392581 0.000000 3 C 2.419808 1.407064 0.000000 4 C 2.817664 2.435368 1.385143 0.000000 5 C 2.432726 2.800848 2.408939 1.412778 0.000000 6 C 1.413395 2.425501 2.786567 2.435939 1.394498 7 H 1.088104 2.158425 3.411251 3.905761 3.416336 8 H 2.159825 1.089968 2.167843 3.416013 3.890754 9 H 3.420756 3.890029 3.395266 2.168779 1.089230 10 H 2.169385 3.409161 3.874750 3.423415 2.157750 11 S 5.384259 4.454618 3.058457 2.826358 4.151181 12 O 4.596712 3.467113 2.259157 2.683648 4.049467 13 O 5.585079 4.629700 3.350681 3.286923 4.546597 14 C 4.324738 3.826024 2.528600 1.511078 2.524297 15 H 4.747394 4.363242 3.170471 2.146984 2.850362 16 H 4.865728 4.546729 3.334833 2.170749 2.780070 17 C 3.782889 2.507622 1.494124 2.479399 3.773419 18 H 4.113586 2.727743 2.226193 3.440654 4.626440 19 H 4.302667 3.115453 2.139512 2.871114 4.139426 6 7 8 9 10 6 C 0.000000 7 H 2.171686 0.000000 8 H 3.418976 2.495958 0.000000 9 H 2.156251 4.316687 4.979925 0.000000 10 H 1.088192 2.495525 4.316592 2.486478 0.000000 11 S 5.257482 6.431593 4.998936 4.523041 6.245106 12 O 4.829280 5.547926 3.803415 4.724436 5.887456 13 O 5.545872 6.582928 5.085339 4.964962 6.525906 14 C 3.809077 5.412382 4.693224 2.719021 4.679648 15 H 4.125728 5.805757 5.239597 2.844616 4.896428 16 H 4.136447 5.936462 5.466332 2.636041 4.864506 17 C 4.277345 4.662113 2.714122 4.644622 5.365047 18 H 4.893409 4.813105 2.485754 5.573931 5.964741 19 H 4.713708 5.172316 3.313371 4.928636 5.771759 11 12 13 14 15 11 S 0.000000 12 O 1.674778 0.000000 13 O 1.467359 2.579043 0.000000 14 C 1.837752 2.484387 2.630198 0.000000 15 H 2.413154 2.854078 3.541283 1.110706 0.000000 16 H 2.432721 3.477920 2.812126 1.112460 1.776025 17 C 2.436454 1.394308 2.606500 2.907704 3.601391 18 H 3.346928 2.002741 3.493666 3.968573 4.547486 19 H 2.417937 2.099250 1.932340 3.116209 4.025973 16 17 18 19 16 H 0.000000 17 C 3.759037 0.000000 18 H 4.863869 1.114248 0.000000 19 H 3.697262 1.114162 1.820401 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.062728 0.611275 0.126738 2 6 0 1.886617 1.354544 0.066769 3 6 0 0.648236 0.691217 -0.012209 4 6 0 0.570714 -0.691102 -0.054671 5 6 0 1.765302 -1.442993 0.004988 6 6 0 2.999121 -0.800478 0.102407 7 1 0 4.027216 1.110110 0.196720 8 1 0 1.920174 2.443763 0.089265 9 1 0 1.719242 -2.530649 -0.031151 10 1 0 3.917174 -1.382591 0.152241 11 16 0 -2.229943 -0.330398 -0.175148 12 8 0 -1.397111 0.899635 -0.948641 13 8 0 -2.370375 -0.025431 1.253284 14 6 0 -0.741912 -1.403211 -0.285473 15 1 0 -0.734944 -1.854181 -1.300483 16 1 0 -0.861563 -2.249757 0.426292 17 6 0 -0.617684 1.482422 0.049831 18 1 0 -0.543017 2.559899 -0.224058 19 1 0 -1.064034 1.386088 1.066123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3516731 0.7359895 0.6227391 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 346.4207669095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996885 0.074886 0.024656 0.002146 Ang= 9.05 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) = -0.566456942581E-01 A.U. after 19 cycles NFock= 18 Conv=0.37D-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 -0.000192800 0.007562715 -0.002038458 2 6 0.003110673 0.002385678 -0.002576095 3 6 0.012828944 -0.024887206 -0.007850569 4 6 -0.001950450 0.024566333 0.000589173 5 6 -0.000033360 -0.000288695 0.000704176 6 6 -0.003631958 -0.006399975 0.002760975 7 1 -0.000295044 0.000723603 0.000132004 8 1 0.000153250 0.001095899 -0.000228633 9 1 0.000044579 -0.000928771 -0.000073497 10 1 -0.000420679 -0.000305766 -0.000080367 11 16 -0.002042781 0.041403374 -0.002758918 12 8 -0.034613419 -0.002647639 0.024772291 13 8 -0.008709388 -0.001878616 -0.003630660 14 6 0.005825946 0.007133020 -0.009867329 15 1 0.000258781 -0.001508320 -0.000935030 16 1 0.001629043 -0.002195287 0.001894254 17 6 0.026915139 -0.033487932 0.006143459 18 1 0.002549748 0.002278288 -0.003067943 19 1 -0.001426224 -0.012620702 -0.003888834 ------------------------------------------------------------------- Cartesian Forces: Max 0.041403374 RMS 0.011483786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047644043 RMS 0.008665678 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 22 24 23 DE= 2.07D-02 DEPred=-4.67D-04 R=-4.44D+01 Trust test=-4.44D+01 RLast= 3.84D+00 DXMaxT set to 1.35D-01 ITU= -1 0 0 0 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53694. Iteration 1 RMS(Cart)= 0.12431562 RMS(Int)= 0.12352680 Iteration 2 RMS(Cart)= 0.09225649 RMS(Int)= 0.05735397 Iteration 3 RMS(Cart)= 0.07060427 RMS(Int)= 0.01297624 Iteration 4 RMS(Cart)= 0.00541104 RMS(Int)= 0.01203373 Iteration 5 RMS(Cart)= 0.00004243 RMS(Int)= 0.01203367 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.01203367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63160 -0.00105 0.00084 0.00000 -0.00104 2.63055 R2 2.67093 -0.00787 -0.01242 0.00000 -0.01748 2.65345 R3 2.05622 -0.00066 0.00017 0.00000 0.00017 2.05639 R4 2.65897 -0.00106 -0.00100 0.00000 0.00212 2.66109 R5 2.05974 -0.00112 -0.00035 0.00000 -0.00035 2.05939 R6 2.61754 0.02767 0.02135 0.00000 0.02756 2.64510 R7 2.82349 0.01516 0.00676 0.00000 0.01624 2.83973 R8 2.66976 -0.00322 -0.00588 0.00000 -0.00403 2.66574 R9 2.85552 0.00203 -0.02442 0.00000 -0.03300 2.82252 R10 2.63522 -0.00302 -0.00108 0.00000 -0.00423 2.63099 R11 2.05835 -0.00086 -0.00061 0.00000 -0.00061 2.05773 R12 2.05638 -0.00046 0.00056 0.00000 0.00056 2.05694 R13 3.16487 0.03356 0.00215 0.00000 0.00019 3.16506 R14 2.77291 0.00605 -0.00885 0.00000 -0.00885 2.76405 R15 3.47285 0.00645 -0.00174 0.00000 -0.00879 3.46406 R16 2.63486 0.04764 0.03739 0.00000 0.04667 2.68153 R17 2.09893 -0.00165 -0.00413 0.00000 -0.00413 2.09480 R18 2.10224 -0.00292 -0.00774 0.00000 -0.00774 2.09450 R19 2.10562 -0.00360 -0.00063 0.00000 -0.00063 2.10499 R20 2.10546 0.00595 -0.00225 0.00000 -0.00225 2.10321 A1 2.08790 0.00296 0.00250 0.00000 0.00176 2.08967 A2 2.10214 -0.00112 -0.00333 0.00000 -0.00296 2.09917 A3 2.09314 -0.00183 0.00083 0.00000 0.00120 2.09433 A4 2.08760 0.00052 0.00948 0.00000 0.01707 2.10467 A5 2.10189 -0.00031 -0.00763 0.00000 -0.01142 2.09047 A6 2.09365 -0.00022 -0.00183 0.00000 -0.00562 2.08803 A7 2.11934 -0.00463 -0.01874 0.00000 -0.02774 2.09160 A8 2.08716 0.00638 -0.01917 0.00000 -0.04986 2.03730 A9 2.07410 -0.00161 0.03923 0.00000 0.07991 2.15401 A10 2.07431 -0.00411 0.00706 0.00000 0.00631 2.08061 A11 2.12186 0.01274 -0.00891 0.00000 0.01373 2.13559 A12 2.08306 -0.00895 0.00391 0.00000 -0.01658 2.06648 A13 2.10118 0.00144 0.00062 0.00000 0.00567 2.10685 A14 2.08780 -0.00054 0.00081 0.00000 -0.00171 2.08609 A15 2.09418 -0.00091 -0.00142 0.00000 -0.00394 2.09024 A16 2.09582 0.00377 -0.00086 0.00000 -0.00286 2.09296 A17 2.08928 -0.00197 0.00239 0.00000 0.00340 2.09268 A18 2.09806 -0.00181 -0.00152 0.00000 -0.00051 2.09755 A19 1.92255 -0.00265 0.03533 0.00000 0.03291 1.95546 A20 1.56917 0.00096 0.05310 0.00000 0.07916 1.64833 A21 1.83098 0.00089 0.01906 0.00000 0.02692 1.85790 A22 1.82785 0.02131 0.15809 0.00000 0.21453 2.04238 A23 2.00324 0.00773 -0.05036 0.00000 -0.03718 1.96606 A24 1.90231 -0.00741 0.01980 0.00000 0.01831 1.92062 A25 1.93298 0.00131 0.01387 0.00000 0.00856 1.94154 A26 1.87230 -0.00138 0.00493 0.00000 0.00397 1.87627 A27 1.89518 -0.00201 0.00761 0.00000 0.00067 1.89586 A28 1.85084 0.00124 0.00680 0.00000 0.00842 1.85925 A29 1.79523 -0.00364 0.12830 0.00000 0.18856 1.98379 A30 2.03207 0.00573 -0.05249 0.00000 -0.06879 1.96327 A31 1.90871 -0.00536 0.02022 0.00000 0.00847 1.91717 A32 1.83964 0.00857 -0.02506 0.00000 -0.04902 1.79062 A33 1.97481 -0.00036 -0.07199 0.00000 -0.08439 1.89042 A34 1.91205 -0.00423 -0.00347 0.00000 0.00166 1.91371 D1 0.00421 0.00055 -0.00618 0.00000 -0.00587 -0.00165 D2 3.13665 -0.00035 -0.00282 0.00000 -0.00097 3.13568 D3 -3.13237 0.00066 -0.00519 0.00000 -0.00575 -3.13812 D4 0.00006 -0.00024 -0.00183 0.00000 -0.00085 -0.00078 D5 0.01146 0.00111 -0.00870 0.00000 -0.00970 0.00176 D6 -3.13837 0.00003 -0.00140 0.00000 -0.00172 -3.14009 D7 -3.13512 0.00100 -0.00971 0.00000 -0.00983 3.13824 D8 -0.00176 -0.00007 -0.00240 0.00000 -0.00185 -0.00361 D9 -0.01929 -0.00235 0.01883 0.00000 0.02048 0.00119 D10 3.04411 -0.00028 0.07007 0.00000 0.07431 3.11841 D11 3.13142 -0.00145 0.01550 0.00000 0.01561 -3.13615 D12 -0.08837 0.00062 0.06674 0.00000 0.06944 -0.01893 D13 0.01809 0.00257 -0.01629 0.00000 -0.01890 -0.00081 D14 -3.02747 0.00701 -0.07632 0.00000 -0.08066 -3.10813 D15 -3.04588 0.00016 -0.06776 0.00000 -0.07045 -3.11633 D16 0.19175 0.00461 -0.12778 0.00000 -0.13222 0.05954 D17 2.38989 0.01167 0.54499 0.00000 0.53751 2.92740 D18 0.38817 0.00088 0.52356 0.00000 0.51388 0.90205 D19 -1.79008 0.00676 0.55115 0.00000 0.55531 -1.23477 D20 -0.82787 0.01354 0.59549 0.00000 0.58835 -0.23951 D21 -2.82959 0.00275 0.57407 0.00000 0.56473 -2.26486 D22 1.27534 0.00862 0.60165 0.00000 0.60616 1.88150 D23 -0.00205 -0.00101 0.00131 0.00000 0.00298 0.00093 D24 -3.13767 -0.00001 -0.00333 0.00000 -0.00319 -3.14085 D25 3.04568 -0.00414 0.06009 0.00000 0.06393 3.10962 D26 -0.08994 -0.00315 0.05545 0.00000 0.05776 -0.03217 D27 -0.19730 -0.00107 -0.25787 0.00000 -0.26292 -0.46021 D28 1.90263 -0.00315 -0.27108 0.00000 -0.26949 1.63314 D29 -2.35080 -0.00529 -0.24137 0.00000 -0.24288 -2.59369 D30 3.04080 0.00313 -0.31816 0.00000 -0.32541 2.71539 D31 -1.14245 0.00105 -0.33137 0.00000 -0.33199 -1.47444 D32 0.88730 -0.00109 -0.30166 0.00000 -0.30538 0.58191 D33 -0.01262 -0.00082 0.01117 0.00000 0.01121 -0.00141 D34 3.13725 0.00026 0.00384 0.00000 0.00319 3.14044 D35 3.12298 -0.00182 0.01583 0.00000 0.01740 3.14038 D36 -0.01034 -0.00074 0.00849 0.00000 0.00937 -0.00096 D37 0.44865 0.01545 0.31123 0.00000 0.30331 0.75196 D38 -1.39912 0.01440 0.26014 0.00000 0.23562 -1.16350 D39 0.67848 -0.01005 0.19161 0.00000 0.19886 0.87735 D40 -1.43794 -0.00456 0.19466 0.00000 0.19651 -1.24143 D41 2.85205 -0.00431 0.18020 0.00000 0.18432 3.03636 D42 -1.25642 -0.00766 0.13307 0.00000 0.13460 -1.12182 D43 2.91035 -0.00217 0.13613 0.00000 0.13225 3.04259 D44 0.91715 -0.00192 0.12167 0.00000 0.12005 1.03720 D45 1.56550 -0.01901 -0.65731 0.00000 -0.64776 0.91774 D46 -2.58068 -0.01044 -0.66748 0.00000 -0.66033 3.04218 D47 -0.49167 -0.01026 -0.71771 0.00000 -0.72645 -1.21811 Item Value Threshold Converged? Maximum Force 0.047644 0.000450 NO RMS Force 0.008666 0.000300 NO Maximum Displacement 1.057142 0.001800 NO RMS Displacement 0.274190 0.001200 NO Predicted change in Energy=-2.276755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.835368 -0.894937 -0.028468 2 6 0 1.618084 -1.393818 0.426595 3 6 0 0.487377 -0.558598 0.509661 4 6 0 0.584845 0.785310 0.130654 5 6 0 1.821967 1.282748 -0.329790 6 6 0 2.936742 0.452553 -0.410065 7 1 0 3.705066 -1.545739 -0.093654 8 1 0 1.537156 -2.440875 0.717715 9 1 0 1.903729 2.327593 -0.625302 10 1 0 3.886864 0.845249 -0.767642 11 16 0 -2.188281 0.881794 0.140387 12 8 0 -1.805970 -0.258656 1.305904 13 8 0 -2.270454 0.294065 -1.196489 14 6 0 -0.566515 1.730984 0.235313 15 1 0 -0.528616 2.270073 1.203176 16 1 0 -0.524708 2.503922 -0.557962 17 6 0 -0.789226 -1.194411 0.983148 18 1 0 -0.658941 -1.750951 1.939228 19 1 0 -1.181972 -1.881573 0.200674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392028 0.000000 3 C 2.432235 1.408188 0.000000 4 C 2.813078 2.429766 1.399727 0.000000 5 C 2.420762 2.788851 2.424121 1.410646 0.000000 6 C 1.404145 2.418252 2.804945 2.436089 1.392262 7 H 1.088194 2.156207 3.419351 3.901267 3.406194 8 H 2.152223 1.089783 2.165246 3.414646 3.878627 9 H 3.407178 3.877754 3.409441 2.165539 1.088905 10 H 2.163394 3.403966 3.893431 3.422551 2.155671 11 S 5.331260 4.443956 3.061084 2.774821 4.057575 12 O 4.871080 3.712941 2.446101 2.861307 4.267710 13 O 5.370979 4.539172 3.353149 3.186748 4.298438 14 C 4.305560 3.817519 2.535378 1.493613 2.495015 15 H 4.780232 4.316885 3.084572 2.143506 2.974900 16 H 4.808609 4.555578 3.397523 2.158455 2.655223 17 C 3.775014 2.478842 1.502718 2.556191 3.831246 18 H 4.100584 2.756891 2.186187 3.354187 4.528430 19 H 4.143064 2.851186 2.152315 3.199814 4.395221 6 7 8 9 10 6 C 0.000000 7 H 2.164164 0.000000 8 H 3.406266 2.481818 0.000000 9 H 2.151562 4.304668 4.967530 0.000000 10 H 1.088486 2.490810 4.304187 2.480005 0.000000 11 S 5.172341 6.378027 5.025169 4.406944 6.142738 12 O 5.093495 5.829826 4.035411 4.917327 6.158454 13 O 5.268632 6.348855 5.063790 4.678172 6.196796 14 C 3.784668 5.393657 4.697079 2.683040 4.650056 15 H 4.232568 5.845190 5.166828 3.043508 5.040903 16 H 4.026367 5.874208 5.507236 2.435761 4.717745 17 C 4.305389 4.634824 2.652580 4.716315 5.393634 18 H 4.827375 4.818639 2.605942 5.456978 5.893365 19 H 4.773359 4.907398 2.823794 5.284019 5.836634 11 12 13 14 15 11 S 0.000000 12 O 1.674878 0.000000 13 O 1.462674 2.604460 0.000000 14 C 1.833101 2.577030 2.649189 0.000000 15 H 2.410669 2.834900 3.563285 1.108518 0.000000 16 H 2.426204 3.570360 2.887701 1.108362 1.776600 17 C 2.641634 1.419006 3.026618 3.027671 3.481232 18 H 3.536391 1.985880 4.075756 3.877595 4.089914 19 H 2.941511 2.060283 2.805397 3.664772 4.320653 16 17 18 19 16 H 0.000000 17 C 4.015303 0.000000 18 H 4.935375 1.113912 0.000000 19 H 4.498899 1.112973 1.820219 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.042477 0.534692 0.278239 2 6 0 1.901349 1.323273 0.161156 3 6 0 0.649523 0.736890 -0.107321 4 6 0 0.548316 -0.651137 -0.256899 5 6 0 1.709477 -1.443023 -0.136297 6 6 0 2.944666 -0.858107 0.129359 7 1 0 4.006726 0.992918 0.489000 8 1 0 1.975463 2.403791 0.282054 9 1 0 1.636730 -2.523273 -0.252406 10 1 0 3.834925 -1.477547 0.221749 11 16 0 -2.202499 -0.371773 -0.023224 12 8 0 -1.695093 1.062349 -0.723974 13 8 0 -2.131160 -0.324549 1.436946 14 6 0 -0.742416 -1.328005 -0.583615 15 1 0 -0.833447 -1.463548 -1.680043 16 1 0 -0.789380 -2.340758 -0.135741 17 6 0 -0.529115 1.665792 -0.185524 18 1 0 -0.354043 2.518666 -0.880332 19 1 0 -0.772629 2.053468 0.828930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1459536 0.7449973 0.6258081 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 343.9717646838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999297 0.035386 0.012092 0.002806 Ang= 4.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999233 -0.036824 -0.013338 0.000716 Ang= -4.49 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) = -0.771765554683E-01 A.U. after 16 cycles NFock= 15 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 0.000306001 0.002055524 -0.000883060 2 6 -0.000030000 0.000727798 -0.000612712 3 6 0.003019862 -0.003902908 0.001425870 4 6 -0.000503035 0.005153807 0.000381956 5 6 -0.000659090 0.000013612 0.000108487 6 6 -0.000577741 -0.002084475 0.000748584 7 1 -0.000027947 0.000150145 0.000135005 8 1 0.000172799 0.000195054 -0.000021569 9 1 0.000045661 -0.000194245 -0.000081429 10 1 -0.000030695 -0.000026554 -0.000058442 11 16 0.003921582 0.009591518 -0.002096592 12 8 -0.007199704 -0.004133312 0.004302372 13 8 -0.001794285 -0.002523066 -0.000307601 14 6 -0.000350021 0.000880201 -0.002852914 15 1 0.000396050 -0.000301263 -0.000259834 16 1 0.000400223 -0.000536001 0.000798853 17 6 0.003109306 -0.004949845 -0.000032972 18 1 0.000191786 0.000880656 -0.001446978 19 1 -0.000390753 -0.000996645 0.000752974 ------------------------------------------------------------------- Cartesian Forces: Max 0.009591518 RMS 0.002381603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006750486 RMS 0.001425663 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 22 25 23 ITU= 0 -1 0 0 0 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.45477. Iteration 1 RMS(Cart)= 0.09054020 RMS(Int)= 0.01403509 Iteration 2 RMS(Cart)= 0.01660347 RMS(Int)= 0.00226964 Iteration 3 RMS(Cart)= 0.00027810 RMS(Int)= 0.00225567 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00225567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63055 0.00011 0.00118 0.00000 0.00083 2.63139 R2 2.65345 -0.00226 -0.00257 0.00000 -0.00352 2.64993 R3 2.05639 -0.00012 0.00007 0.00000 0.00007 2.05646 R4 2.66109 -0.00036 -0.00182 0.00000 -0.00123 2.65986 R5 2.05939 -0.00021 -0.00014 0.00000 -0.00014 2.05925 R6 2.64510 0.00506 0.00555 0.00000 0.00688 2.65198 R7 2.83973 0.00367 -0.00166 0.00000 0.00022 2.83994 R8 2.66574 -0.00096 -0.00315 0.00000 -0.00280 2.66293 R9 2.82252 -0.00126 -0.00567 0.00000 -0.00718 2.81534 R10 2.63099 -0.00035 0.00101 0.00000 0.00041 2.63141 R11 2.05773 -0.00016 -0.00024 0.00000 -0.00024 2.05749 R12 2.05694 -0.00002 0.00022 0.00000 0.00022 2.05716 R13 3.16506 0.00675 0.00174 0.00000 0.00133 3.16639 R14 2.76405 0.00140 -0.00347 0.00000 -0.00347 2.76058 R15 3.46406 -0.00083 0.00252 0.00000 0.00110 3.46516 R16 2.68153 0.00663 0.01044 0.00000 0.01197 2.69351 R17 2.09480 -0.00036 -0.00162 0.00000 -0.00162 2.09317 R18 2.09450 -0.00093 -0.00304 0.00000 -0.00304 2.09146 R19 2.10499 -0.00166 -0.00025 0.00000 -0.00025 2.10474 R20 2.10321 0.00022 -0.00088 0.00000 -0.00088 2.10233 A1 2.08967 0.00052 0.00131 0.00000 0.00119 2.09085 A2 2.09917 -0.00021 -0.00147 0.00000 -0.00141 2.09776 A3 2.09433 -0.00032 0.00016 0.00000 0.00022 2.09455 A4 2.10467 0.00034 0.00026 0.00000 0.00170 2.10638 A5 2.09047 -0.00032 -0.00127 0.00000 -0.00199 2.08848 A6 2.08803 -0.00002 0.00101 0.00000 0.00029 2.08832 A7 2.09160 -0.00126 -0.00326 0.00000 -0.00497 2.08663 A8 2.03730 0.00134 0.00644 0.00000 0.00056 2.03786 A9 2.15401 -0.00009 -0.00312 0.00000 0.00467 2.15868 A10 2.08061 -0.00051 0.00311 0.00000 0.00295 2.08357 A11 2.13559 0.00208 -0.01379 0.00000 -0.00942 2.12618 A12 2.06648 -0.00155 0.01085 0.00000 0.00690 2.07339 A13 2.10685 0.00025 -0.00205 0.00000 -0.00110 2.10575 A14 2.08609 -0.00003 0.00146 0.00000 0.00099 2.08708 A15 2.09024 -0.00022 0.00059 0.00000 0.00011 2.09035 A16 2.09296 0.00066 0.00057 0.00000 0.00020 2.09316 A17 2.09268 -0.00033 0.00048 0.00000 0.00067 2.09335 A18 2.09755 -0.00032 -0.00106 0.00000 -0.00087 2.09668 A19 1.95546 -0.00236 0.01496 0.00000 0.01414 1.96961 A20 1.64833 0.00204 0.00898 0.00000 0.01426 1.66259 A21 1.85790 0.00237 0.00390 0.00000 0.00465 1.86255 A22 2.04238 -0.00109 0.03633 0.00000 0.04683 2.08921 A23 1.96606 -0.00009 -0.02575 0.00000 -0.02351 1.94255 A24 1.92062 -0.00038 0.00844 0.00000 0.00824 1.92886 A25 1.94154 -0.00017 0.00785 0.00000 0.00696 1.94850 A26 1.87627 -0.00006 0.00237 0.00000 0.00249 1.87877 A27 1.89586 0.00073 0.00614 0.00000 0.00466 1.90052 A28 1.85925 -0.00002 0.00194 0.00000 0.00225 1.86151 A29 1.98379 -0.00165 0.02292 0.00000 0.03449 2.01828 A30 1.96327 0.00040 -0.01318 0.00000 -0.01620 1.94707 A31 1.91717 0.00069 0.01327 0.00000 0.01094 1.92811 A32 1.79062 0.00026 0.00107 0.00000 -0.00279 1.78783 A33 1.89042 0.00084 -0.02259 0.00000 -0.02591 1.86451 A34 1.91371 -0.00056 -0.00369 0.00000 -0.00295 1.91076 D1 -0.00165 -0.00012 -0.00256 0.00000 -0.00246 -0.00412 D2 3.13568 -0.00008 -0.00195 0.00000 -0.00167 3.13401 D3 -3.13812 -0.00011 -0.00178 0.00000 -0.00183 -3.13995 D4 -0.00078 -0.00007 -0.00116 0.00000 -0.00103 -0.00182 D5 0.00176 0.00001 -0.00296 0.00000 -0.00309 -0.00133 D6 -3.14009 0.00011 -0.00040 0.00000 -0.00050 -3.14059 D7 3.13824 0.00000 -0.00375 0.00000 -0.00372 3.13451 D8 -0.00361 0.00010 -0.00119 0.00000 -0.00114 -0.00474 D9 0.00119 0.00012 0.00664 0.00000 0.00680 0.00798 D10 3.11841 -0.00032 0.02555 0.00000 0.02616 -3.13861 D11 -3.13615 0.00008 0.00603 0.00000 0.00600 -3.13015 D12 -0.01893 -0.00036 0.02494 0.00000 0.02537 0.00644 D13 -0.00081 0.00000 -0.00521 0.00000 -0.00556 -0.00637 D14 -3.10813 -0.00043 -0.02796 0.00000 -0.02852 -3.13665 D15 -3.11633 0.00045 -0.02535 0.00000 -0.02626 3.14059 D16 0.05954 0.00002 -0.04810 0.00000 -0.04923 0.01031 D17 2.92740 -0.00042 0.21715 0.00000 0.21639 -3.13939 D18 0.90205 0.00009 0.20974 0.00000 0.20815 1.11021 D19 -1.23477 0.00004 0.21427 0.00000 0.21533 -1.01944 D20 -0.23951 -0.00089 0.23680 0.00000 0.23649 -0.00303 D21 -2.26486 -0.00038 0.22940 0.00000 0.22824 -2.03662 D22 1.88150 -0.00043 0.23392 0.00000 0.23542 2.11692 D23 0.00093 -0.00011 -0.00025 0.00000 0.00007 0.00101 D24 -3.14085 -0.00020 -0.00137 0.00000 -0.00123 3.14110 D25 3.10962 0.00037 0.02182 0.00000 0.02202 3.13163 D26 -0.03217 0.00028 0.02070 0.00000 0.02072 -0.01146 D27 -0.46021 0.00091 -0.09884 0.00000 -0.10032 -0.56053 D28 1.63314 0.00051 -0.10704 0.00000 -0.10703 1.52611 D29 -2.59369 0.00014 -0.09398 0.00000 -0.09454 -2.68823 D30 2.71539 0.00047 -0.12148 0.00000 -0.12308 2.59231 D31 -1.47444 0.00007 -0.12968 0.00000 -0.12979 -1.60423 D32 0.58191 -0.00030 -0.11662 0.00000 -0.11731 0.46461 D33 -0.00141 0.00011 0.00436 0.00000 0.00428 0.00288 D34 3.14044 0.00000 0.00180 0.00000 0.00169 -3.14106 D35 3.14038 0.00019 0.00549 0.00000 0.00559 -3.13722 D36 -0.00096 0.00009 0.00293 0.00000 0.00300 0.00204 D37 0.75196 0.00379 0.12566 0.00000 0.12478 0.87674 D38 -1.16350 0.00078 0.11318 0.00000 0.10949 -1.05401 D39 0.87735 -0.00089 0.07185 0.00000 0.07322 0.95056 D40 -1.24143 -0.00032 0.07550 0.00000 0.07582 -1.16561 D41 3.03636 -0.00063 0.06880 0.00000 0.06950 3.10586 D42 -1.12182 0.00037 0.05150 0.00000 0.05175 -1.07007 D43 3.04259 0.00094 0.05515 0.00000 0.05435 3.09694 D44 1.03720 0.00063 0.04845 0.00000 0.04803 1.08523 D45 0.91774 -0.00136 -0.26214 0.00000 -0.26053 0.65721 D46 3.04218 -0.00159 -0.26504 0.00000 -0.26355 2.77862 D47 -1.21811 -0.00175 -0.27751 0.00000 -0.27842 -1.49653 Item Value Threshold Converged? Maximum Force 0.006750 0.000450 NO RMS Force 0.001426 0.000300 NO Maximum Displacement 0.379983 0.001800 NO RMS Displacement 0.103326 0.001200 NO Predicted change in Energy=-6.046947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812130 -0.902966 -0.080227 2 6 0 1.600774 -1.399055 0.394625 3 6 0 0.480370 -0.556784 0.522834 4 6 0 0.584889 0.794481 0.158692 5 6 0 1.814040 1.287676 -0.322646 6 6 0 2.918811 0.448196 -0.439914 7 1 0 3.672851 -1.561696 -0.177583 8 1 0 1.518380 -2.451008 0.666791 9 1 0 1.898674 2.335380 -0.606531 10 1 0 3.864446 0.838267 -0.812302 11 16 0 -2.160429 0.868399 0.002553 12 8 0 -1.900815 -0.309809 1.165311 13 8 0 -2.121101 0.340223 -1.358890 14 6 0 -0.566693 1.731930 0.279509 15 1 0 -0.598659 2.179040 1.292416 16 1 0 -0.485517 2.572494 -0.435871 17 6 0 -0.780703 -1.183385 1.047784 18 1 0 -0.651811 -1.549873 2.091615 19 1 0 -1.097121 -2.026777 0.394915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392469 0.000000 3 C 2.433234 1.407537 0.000000 4 C 2.810518 2.428844 1.403368 0.000000 5 C 2.419476 2.788993 2.428074 1.409163 0.000000 6 C 1.402281 2.417852 2.807643 2.434222 1.392480 7 H 1.088230 2.155777 3.419410 3.898738 3.405164 8 H 2.151339 1.089711 2.164780 3.415080 3.878681 9 H 3.405625 3.877765 3.413454 2.164710 1.088777 10 H 2.162220 3.403894 3.896245 3.420561 2.155434 11 S 5.279292 4.409276 3.045597 2.750748 4.009732 12 O 4.910708 3.747204 2.478673 2.900252 4.308842 13 O 5.245690 4.466795 3.333641 3.135568 4.178134 14 C 4.299829 3.809755 2.528589 1.489815 2.495564 15 H 4.797540 4.294915 3.039950 2.145488 3.037115 16 H 4.804142 4.562405 3.412395 2.158844 2.636577 17 C 3.776174 2.478823 1.502833 2.562670 3.836263 18 H 4.139356 2.824298 2.174657 3.280489 4.467747 19 H 4.095236 2.769959 2.160028 3.293092 4.469380 6 7 8 9 10 6 C 0.000000 7 H 2.162650 0.000000 8 H 3.404613 2.479030 0.000000 9 H 2.151721 4.303358 4.967442 0.000000 10 H 1.088602 2.489859 4.302450 2.479505 0.000000 11 S 5.115763 6.321785 4.999331 4.358823 6.079804 12 O 5.136157 5.868248 4.064991 4.957073 6.202198 13 O 5.124147 6.211494 5.013998 4.550306 6.031051 14 C 3.783422 5.388008 4.689829 2.688355 4.650341 15 H 4.285952 5.865134 5.129387 3.141197 5.113396 16 H 4.012743 5.869434 5.519696 2.402024 4.698023 17 C 4.308329 4.634521 2.652886 4.722026 5.396703 18 H 4.811471 4.883861 2.748072 5.374026 5.876438 19 H 4.790631 4.826664 2.663594 5.385731 5.855169 11 12 13 14 15 11 S 0.000000 12 O 1.675583 0.000000 13 O 1.460837 2.615848 0.000000 14 C 1.833681 2.594846 2.652806 0.000000 15 H 2.412603 2.811785 3.567702 1.107660 0.000000 16 H 2.429298 3.588109 2.917213 1.106755 1.776115 17 C 2.684394 1.425342 3.148036 3.022434 3.376223 18 H 3.533857 1.988921 4.199674 3.749827 3.813965 19 H 3.109118 2.046317 3.118823 3.797704 4.329304 16 17 18 19 16 H 0.000000 17 C 4.049074 0.000000 18 H 4.838362 1.113781 0.000000 19 H 4.713551 1.112506 1.817836 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.015828 0.512728 0.334487 2 6 0 1.886794 1.316540 0.199808 3 6 0 0.641526 0.754970 -0.139467 4 6 0 0.537119 -0.630895 -0.334194 5 6 0 1.684371 -1.437070 -0.194071 6 6 0 2.913436 -0.871583 0.135511 7 1 0 3.974327 0.955200 0.598574 8 1 0 1.967406 2.391110 0.361892 9 1 0 1.607013 -2.512702 -0.343960 10 1 0 3.794405 -1.502290 0.241129 11 16 0 -2.177963 -0.383816 0.031726 12 8 0 -1.766680 1.109672 -0.606958 13 8 0 -2.012314 -0.445750 1.481819 14 6 0 -0.754073 -1.277611 -0.700433 15 1 0 -0.888744 -1.280374 -1.799872 16 1 0 -0.788208 -2.334576 -0.373992 17 6 0 -0.516960 1.703943 -0.265429 18 1 0 -0.362302 2.430754 -1.095087 19 1 0 -0.672775 2.256436 0.687537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0834187 0.7559519 0.6346873 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 343.8866592105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.019718 0.006807 0.001925 Ang= 2.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.015469 -0.005352 -0.000877 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) = -0.776405575930E-01 A.U. after 14 cycles NFock= 13 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 0.000378956 0.001119698 -0.000611253 2 6 -0.000604742 0.000321255 -0.000089216 3 6 0.001621216 -0.000454659 0.001179429 4 6 -0.000142501 0.001833893 0.000095148 5 6 -0.000693573 0.000006337 0.000156364 6 6 -0.000035874 -0.001233065 0.000372708 7 1 0.000030798 0.000052236 0.000103801 8 1 0.000106244 0.000046548 0.000039989 9 1 0.000028505 -0.000085728 -0.000089736 10 1 0.000027098 -0.000006612 -0.000065886 11 16 0.003063690 0.005399952 -0.000112004 12 8 -0.002565091 -0.002379407 0.001171363 13 8 -0.001178835 -0.002028377 -0.000506596 14 6 -0.001140944 0.000003653 -0.001558679 15 1 0.000405935 -0.000024087 -0.000100960 16 1 0.000197014 -0.000163956 0.000621924 17 6 0.000492876 -0.002655335 -0.000007260 18 1 -0.000002786 0.000380975 -0.001047165 19 1 0.000012016 -0.000133320 0.000448029 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399952 RMS 0.001207645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002827983 RMS 0.000690815 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 23 26 ITU= 0 0 -1 0 0 0 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00038 0.00304 0.01287 0.01491 0.01736 Eigenvalues --- 0.02080 0.02094 0.02110 0.02116 0.02127 Eigenvalues --- 0.02174 0.03247 0.04404 0.05051 0.06751 Eigenvalues --- 0.07581 0.09683 0.09914 0.10444 0.12348 Eigenvalues --- 0.13099 0.15630 0.16002 0.16005 0.16015 Eigenvalues --- 0.16130 0.19257 0.21243 0.22001 0.22606 Eigenvalues --- 0.23255 0.24736 0.28687 0.31735 0.32368 Eigenvalues --- 0.32759 0.33341 0.34895 0.34917 0.34965 Eigenvalues --- 0.35040 0.36117 0.36861 0.38942 0.43425 Eigenvalues --- 0.44060 0.45892 0.47363 0.48217 0.49728 Eigenvalues --- 0.54100 RFO step: Lambda=-5.17611126D-04 EMin= 3.79908638D-04 Quartic linear search produced a step of 0.00129. Iteration 1 RMS(Cart)= 0.03532854 RMS(Int)= 0.00074348 Iteration 2 RMS(Cart)= 0.00083464 RMS(Int)= 0.00019357 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00019357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63139 0.00031 0.00000 0.00270 0.00275 2.63413 R2 2.64993 -0.00121 0.00000 -0.00397 -0.00388 2.64605 R3 2.05646 -0.00002 0.00000 0.00015 0.00015 2.05660 R4 2.65986 -0.00038 0.00000 0.00037 0.00034 2.66020 R5 2.05925 -0.00004 0.00000 0.00056 0.00056 2.05982 R6 2.65198 0.00166 -0.00001 -0.00187 -0.00207 2.64991 R7 2.83994 0.00168 0.00001 0.00463 0.00456 2.84450 R8 2.66293 -0.00055 0.00001 -0.00310 -0.00314 2.65979 R9 2.81534 -0.00066 0.00001 -0.00745 -0.00748 2.80786 R10 2.63141 0.00014 0.00000 0.00114 0.00118 2.63258 R11 2.05749 -0.00006 0.00000 -0.00015 -0.00015 2.05734 R12 2.05716 0.00004 0.00000 0.00012 0.00012 2.05728 R13 3.16639 0.00283 0.00000 0.00866 0.00873 3.17513 R14 2.76058 0.00117 0.00001 0.00208 0.00208 2.76266 R15 3.46516 -0.00112 -0.00001 -0.01190 -0.01183 3.45333 R16 2.69351 0.00208 -0.00001 0.00295 0.00297 2.69647 R17 2.09317 -0.00011 0.00000 0.00236 0.00236 2.09553 R18 2.09146 -0.00051 0.00000 -0.00095 -0.00095 2.09052 R19 2.10474 -0.00111 0.00000 -0.00532 -0.00532 2.09942 R20 2.10233 -0.00017 0.00000 -0.00028 -0.00027 2.10206 A1 2.09085 0.00011 0.00000 -0.00129 -0.00127 2.08958 A2 2.09776 -0.00003 0.00000 -0.00053 -0.00053 2.09723 A3 2.09455 -0.00008 0.00000 0.00180 0.00179 2.09634 A4 2.10638 0.00020 0.00000 0.00153 0.00142 2.10780 A5 2.08848 -0.00019 0.00000 -0.00291 -0.00286 2.08562 A6 2.08832 -0.00001 0.00000 0.00139 0.00144 2.08976 A7 2.08663 -0.00044 0.00000 -0.00182 -0.00176 2.08488 A8 2.03786 0.00003 -0.00002 -0.00471 -0.00430 2.03356 A9 2.15868 0.00041 0.00001 0.00642 0.00570 2.16438 A10 2.08357 -0.00022 -0.00001 0.00052 0.00063 2.08419 A11 2.12618 0.00082 0.00003 0.00411 0.00354 2.12972 A12 2.07339 -0.00060 -0.00002 -0.00461 -0.00415 2.06924 A13 2.10575 0.00016 0.00000 0.00164 0.00152 2.10727 A14 2.08708 -0.00002 0.00000 0.00045 0.00051 2.08759 A15 2.09035 -0.00014 0.00000 -0.00209 -0.00203 2.08832 A16 2.09316 0.00019 0.00000 -0.00056 -0.00055 2.09261 A17 2.09335 -0.00010 0.00000 0.00168 0.00167 2.09502 A18 2.09668 -0.00008 0.00000 -0.00112 -0.00112 2.09555 A19 1.96961 -0.00179 -0.00002 -0.03427 -0.03439 1.93522 A20 1.66259 0.00123 -0.00001 0.01848 0.01787 1.68046 A21 1.86255 0.00200 -0.00001 0.02196 0.02228 1.88482 A22 2.08921 -0.00063 -0.00004 -0.00634 -0.00694 2.08227 A23 1.94255 -0.00022 0.00004 0.01984 0.01938 1.96193 A24 1.92886 -0.00021 -0.00001 -0.01026 -0.01019 1.91867 A25 1.94850 -0.00003 -0.00001 -0.00339 -0.00336 1.94513 A26 1.87877 0.00010 0.00000 -0.00585 -0.00575 1.87302 A27 1.90052 0.00054 -0.00001 0.00411 0.00426 1.90478 A28 1.86151 -0.00016 0.00000 -0.00549 -0.00558 1.85592 A29 2.01828 -0.00106 -0.00002 -0.00048 -0.00123 2.01704 A30 1.94707 0.00011 0.00002 -0.00686 -0.00664 1.94043 A31 1.92811 0.00044 -0.00002 0.00433 0.00431 1.93242 A32 1.78783 0.00000 -0.00001 -0.01372 -0.01360 1.77423 A33 1.86451 0.00073 0.00003 0.01355 0.01379 1.87830 A34 1.91076 -0.00022 0.00001 0.00300 0.00301 1.91377 D1 -0.00412 -0.00008 0.00000 -0.00409 -0.00409 -0.00820 D2 3.13401 -0.00006 0.00000 -0.00320 -0.00320 3.13081 D3 -3.13995 -0.00008 0.00000 -0.00189 -0.00188 3.14135 D4 -0.00182 -0.00006 0.00000 -0.00100 -0.00100 -0.00282 D5 -0.00133 0.00001 0.00000 0.00535 0.00535 0.00403 D6 -3.14059 0.00008 0.00000 0.00668 0.00668 -3.13391 D7 3.13451 0.00000 0.00001 0.00314 0.00315 3.13766 D8 -0.00474 0.00007 0.00000 0.00447 0.00447 -0.00027 D9 0.00798 0.00007 -0.00001 -0.00277 -0.00279 0.00519 D10 -3.13861 -0.00029 -0.00004 -0.02582 -0.02586 3.11871 D11 -3.13015 0.00005 -0.00001 -0.00365 -0.00367 -3.13382 D12 0.00644 -0.00031 -0.00004 -0.02671 -0.02674 -0.02029 D13 -0.00637 0.00000 0.00001 0.00828 0.00831 0.00194 D14 -3.13665 -0.00026 0.00004 0.00563 0.00565 -3.13100 D15 3.14059 0.00039 0.00004 0.03306 0.03324 -3.10935 D16 0.01031 0.00013 0.00007 0.03040 0.03058 0.04089 D17 -3.13939 -0.00054 -0.00034 -0.05361 -0.05388 3.08991 D18 1.11021 0.00010 -0.00033 -0.03039 -0.03066 1.07954 D19 -1.01944 0.00000 -0.00033 -0.03253 -0.03293 -1.05238 D20 -0.00303 -0.00092 -0.00037 -0.07774 -0.07814 -0.08117 D21 -2.03662 -0.00028 -0.00036 -0.05452 -0.05492 -2.09154 D22 2.11692 -0.00038 -0.00036 -0.05666 -0.05719 2.05973 D23 0.00101 -0.00007 0.00000 -0.00708 -0.00710 -0.00609 D24 3.14110 -0.00013 0.00000 -0.00851 -0.00852 3.13258 D25 3.13163 0.00019 -0.00003 -0.00445 -0.00448 3.12715 D26 -0.01146 0.00014 -0.00003 -0.00588 -0.00591 -0.01736 D27 -0.56053 0.00057 0.00015 0.03593 0.03630 -0.52423 D28 1.52611 0.00041 0.00017 0.03473 0.03485 1.56096 D29 -2.68823 0.00005 0.00014 0.01896 0.01922 -2.66901 D30 2.59231 0.00030 0.00019 0.03326 0.03364 2.62594 D31 -1.60423 0.00014 0.00020 0.03206 0.03219 -1.57205 D32 0.46461 -0.00022 0.00018 0.01629 0.01655 0.48116 D33 0.00288 0.00007 -0.00001 0.00025 0.00024 0.00311 D34 -3.14106 0.00000 0.00000 -0.00108 -0.00108 3.14104 D35 -3.13722 0.00012 -0.00001 0.00168 0.00166 -3.13555 D36 0.00204 0.00005 0.00000 0.00035 0.00034 0.00238 D37 0.87674 0.00241 -0.00020 0.04168 0.04115 0.91789 D38 -1.05401 0.00004 -0.00018 0.01704 0.01714 -1.03687 D39 0.95056 -0.00054 -0.00011 -0.05089 -0.05115 0.89942 D40 -1.16561 -0.00021 -0.00012 -0.04651 -0.04657 -1.21218 D41 3.10586 -0.00036 -0.00011 -0.03907 -0.03915 3.06671 D42 -1.07007 0.00041 -0.00008 -0.02653 -0.02679 -1.09686 D43 3.09694 0.00075 -0.00009 -0.02215 -0.02221 3.07473 D44 1.08523 0.00060 -0.00008 -0.01471 -0.01479 1.07044 D45 0.65721 -0.00012 0.00041 0.04314 0.04323 0.70044 D46 2.77862 -0.00057 0.00041 0.02478 0.02503 2.80366 D47 -1.49653 -0.00054 0.00043 0.02734 0.02762 -1.46891 Item Value Threshold Converged? Maximum Force 0.002828 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.174526 0.001800 NO RMS Displacement 0.035348 0.001200 NO Predicted change in Energy=-2.690941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823481 -0.896712 -0.058598 2 6 0 1.608937 -1.393097 0.412045 3 6 0 0.483963 -0.554600 0.526143 4 6 0 0.588436 0.793687 0.155230 5 6 0 1.816115 1.284829 -0.327102 6 6 0 2.925609 0.448922 -0.432069 7 1 0 3.687021 -1.553713 -0.142627 8 1 0 1.530863 -2.443594 0.692189 9 1 0 1.898466 2.329042 -0.623928 10 1 0 3.869777 0.840211 -0.807077 11 16 0 -2.167863 0.893079 0.052598 12 8 0 -1.895652 -0.316304 1.186784 13 8 0 -2.213456 0.338768 -1.299410 14 6 0 -0.558359 1.732118 0.264694 15 1 0 -0.563473 2.207552 1.266499 16 1 0 -0.478945 2.555341 -0.470015 17 6 0 -0.786099 -1.197092 1.015947 18 1 0 -0.660865 -1.602128 2.042838 19 1 0 -1.105443 -2.011577 0.328939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393922 0.000000 3 C 2.435633 1.407715 0.000000 4 C 2.810445 2.426808 1.402273 0.000000 5 C 2.417851 2.785776 2.426140 1.407501 0.000000 6 C 1.400230 2.416441 2.808356 2.434370 1.393103 7 H 1.088306 2.156824 3.421266 3.898747 3.404650 8 H 2.151136 1.090010 2.166072 3.414159 3.875753 9 H 3.403049 3.874452 3.411579 2.163465 1.088700 10 H 2.161449 3.403722 3.897013 3.419853 2.155363 11 S 5.303700 4.429450 3.058137 2.760000 4.021159 12 O 4.915086 3.747245 2.481088 2.909790 4.316560 13 O 5.332614 4.532011 3.377399 3.189597 4.251806 14 C 4.295592 3.806028 2.526632 1.485858 2.487652 15 H 4.781610 4.291168 3.045445 2.135609 3.008890 16 H 4.794993 4.552740 3.404593 2.152593 2.627151 17 C 3.778088 2.477764 1.505245 2.567758 3.838650 18 H 4.129687 2.802709 2.169864 3.296020 4.481803 19 H 4.102384 2.785191 2.165152 3.281601 4.453334 6 7 8 9 10 6 C 0.000000 7 H 2.161960 0.000000 8 H 3.402341 2.477463 0.000000 9 H 2.150972 4.301902 4.964408 0.000000 10 H 1.088665 2.491137 4.301360 2.477141 0.000000 11 S 5.135722 6.348588 5.022255 4.365170 6.098765 12 O 5.143035 5.870669 4.063372 4.967078 6.209121 13 O 5.212908 6.303591 5.072271 4.617940 6.123689 14 C 3.777579 5.383850 4.688728 2.679917 4.642476 15 H 4.260470 5.848029 5.133151 3.106383 5.081638 16 H 4.003677 5.860612 5.511751 2.393112 4.686861 17 C 4.310788 4.634466 2.650831 4.725431 5.399186 18 H 4.816094 4.866489 2.708503 5.395916 5.883345 19 H 4.783573 4.837327 2.696053 5.363991 5.846028 11 12 13 14 15 11 S 0.000000 12 O 1.680204 0.000000 13 O 1.461939 2.590614 0.000000 14 C 1.827423 2.614313 2.669680 0.000000 15 H 2.403219 2.854979 3.577525 1.108908 0.000000 16 H 2.426660 3.605327 2.934215 1.106255 1.773015 17 C 2.684423 1.426912 3.123634 3.032576 3.421102 18 H 3.529612 1.977592 4.165122 3.780145 3.889196 19 H 3.105178 2.057736 3.066486 3.784003 4.355893 16 17 18 19 16 H 0.000000 17 C 4.047613 0.000000 18 H 4.861282 1.110965 0.000000 19 H 4.678414 1.112361 1.817347 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.032242 0.517540 0.314765 2 6 0 1.899020 1.317637 0.178115 3 6 0 0.650403 0.749731 -0.138268 4 6 0 0.548012 -0.638073 -0.311142 5 6 0 1.695415 -1.439675 -0.162950 6 6 0 2.928048 -0.868506 0.145460 7 1 0 3.992731 0.967035 0.559356 8 1 0 1.982364 2.395066 0.320665 9 1 0 1.617847 -2.518367 -0.288145 10 1 0 3.808423 -1.498940 0.258092 11 16 0 -2.183399 -0.391706 -0.000827 12 8 0 -1.756708 1.111366 -0.618722 13 8 0 -2.094948 -0.399391 1.458413 14 6 0 -0.738100 -1.296013 -0.658713 15 1 0 -0.852445 -1.344074 -1.760663 16 1 0 -0.768665 -2.340958 -0.296838 17 6 0 -0.514633 1.698167 -0.232725 18 1 0 -0.359183 2.445748 -1.039695 19 1 0 -0.675869 2.221149 0.735696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1040317 0.7487658 0.6273570 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 343.5606957971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005273 0.003166 0.000433 Ang= 0.71 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) = -0.778724397991E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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 -0.000643309 -0.000362576 0.000064144 2 6 0.000124488 0.000465765 0.000113999 3 6 0.000729172 -0.003453461 -0.000314421 4 6 0.000139355 0.000124919 -0.000681993 5 6 0.001066969 0.000500736 -0.000141459 6 6 0.000081833 0.000065401 0.000012476 7 1 -0.000022236 0.000049158 0.000103959 8 1 -0.000065280 0.000203913 -0.000026085 9 1 0.000092564 0.000087441 -0.000026188 10 1 0.000083231 -0.000015146 -0.000020547 11 16 0.000264281 0.001901363 -0.000509235 12 8 -0.000671558 -0.001200822 0.000161637 13 8 0.000209408 -0.000186811 -0.000360543 14 6 -0.002048002 0.001434602 -0.000150965 15 1 -0.000005585 0.000322181 0.000144959 16 1 -0.000330258 0.000256909 -0.000105250 17 6 0.000886135 0.000072657 0.001085949 18 1 0.000359562 -0.001234190 0.000369914 19 1 -0.000250770 0.000967962 0.000279647 ------------------------------------------------------------------- Cartesian Forces: Max 0.003453461 RMS 0.000759183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002575513 RMS 0.000533106 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 26 27 DE= -2.32D-04 DEPred=-2.69D-04 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 2.2674D-01 6.2268D-01 Trust test= 8.62D-01 RLast= 2.08D-01 DXMaxT set to 2.27D-01 ITU= 1 0 0 -1 0 0 0 -1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00276 0.01214 0.01599 0.01787 Eigenvalues --- 0.02078 0.02095 0.02113 0.02115 0.02127 Eigenvalues --- 0.02189 0.03807 0.04608 0.05029 0.06702 Eigenvalues --- 0.07588 0.09844 0.10293 0.10640 0.12449 Eigenvalues --- 0.12866 0.15409 0.16000 0.16005 0.16014 Eigenvalues --- 0.16165 0.18463 0.21339 0.22001 0.22611 Eigenvalues --- 0.23245 0.24735 0.28867 0.30940 0.32398 Eigenvalues --- 0.32896 0.33185 0.34889 0.34903 0.34937 Eigenvalues --- 0.35037 0.35667 0.36801 0.38903 0.43890 Eigenvalues --- 0.44498 0.46187 0.47252 0.48154 0.49801 Eigenvalues --- 0.54315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-6.20822989D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91289 0.08711 Iteration 1 RMS(Cart)= 0.05502723 RMS(Int)= 0.00191057 Iteration 2 RMS(Cart)= 0.00223466 RMS(Int)= 0.00025443 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00025442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63413 -0.00050 -0.00024 -0.00107 -0.00126 2.63287 R2 2.64605 0.00031 0.00034 -0.00010 0.00036 2.64641 R3 2.05660 -0.00006 -0.00001 -0.00006 -0.00007 2.05653 R4 2.66020 -0.00077 -0.00003 -0.00284 -0.00294 2.65725 R5 2.05982 -0.00020 -0.00005 -0.00065 -0.00070 2.05912 R6 2.64991 0.00257 0.00018 0.00435 0.00430 2.65421 R7 2.84450 0.00008 -0.00040 0.00375 0.00320 2.84770 R8 2.65979 0.00119 0.00027 0.00337 0.00360 2.66339 R9 2.80786 0.00258 0.00065 0.00890 0.00959 2.81746 R10 2.63258 0.00016 -0.00010 0.00042 0.00039 2.63298 R11 2.05734 0.00010 0.00001 0.00029 0.00030 2.05765 R12 2.05728 0.00007 -0.00001 0.00040 0.00039 2.05767 R13 3.17513 0.00193 -0.00076 0.00459 0.00400 3.17913 R14 2.76266 0.00040 -0.00018 0.00451 0.00433 2.76700 R15 3.45333 -0.00062 0.00103 -0.01196 -0.01085 3.44247 R16 2.69647 0.00091 -0.00026 0.00033 0.00001 2.69648 R17 2.09553 0.00027 -0.00021 0.00103 0.00082 2.09635 R18 2.09052 0.00024 0.00008 0.00232 0.00241 2.09293 R19 2.09942 0.00083 0.00046 -0.00049 -0.00003 2.09939 R20 2.10206 -0.00081 0.00002 -0.00238 -0.00236 2.09970 A1 2.08958 0.00042 0.00011 -0.00003 0.00009 2.08967 A2 2.09723 -0.00022 0.00005 0.00049 0.00052 2.09775 A3 2.09634 -0.00020 -0.00016 -0.00042 -0.00058 2.09576 A4 2.10780 0.00017 -0.00012 0.00062 0.00031 2.10811 A5 2.08562 0.00000 0.00025 0.00096 0.00130 2.08692 A6 2.08976 -0.00017 -0.00013 -0.00158 -0.00161 2.08815 A7 2.08488 0.00007 0.00015 0.00225 0.00261 2.08748 A8 2.03356 0.00024 0.00037 -0.00218 -0.00108 2.03248 A9 2.16438 -0.00031 -0.00050 -0.00020 -0.00161 2.16278 A10 2.08419 -0.00061 -0.00005 -0.00423 -0.00424 2.07995 A11 2.12972 0.00038 -0.00031 0.01277 0.01168 2.14140 A12 2.06924 0.00023 0.00036 -0.00871 -0.00782 2.06142 A13 2.10727 -0.00024 -0.00013 0.00120 0.00094 2.10821 A14 2.08759 0.00020 -0.00004 -0.00009 -0.00006 2.08753 A15 2.08832 0.00003 0.00018 -0.00111 -0.00087 2.08745 A16 2.09261 0.00019 0.00005 0.00022 0.00031 2.09292 A17 2.09502 -0.00014 -0.00015 -0.00089 -0.00105 2.09396 A18 2.09555 -0.00005 0.00010 0.00068 0.00075 2.09631 A19 1.93522 -0.00026 0.00300 -0.02458 -0.02136 1.91386 A20 1.68046 0.00055 -0.00156 0.01775 0.01560 1.69606 A21 1.88482 -0.00028 -0.00194 -0.00455 -0.00657 1.87826 A22 2.08227 0.00033 0.00060 -0.00556 -0.00574 2.07653 A23 1.96193 -0.00073 -0.00169 0.01108 0.00878 1.97071 A24 1.91867 0.00018 0.00089 -0.00409 -0.00307 1.91559 A25 1.94513 0.00055 0.00029 -0.00239 -0.00192 1.94322 A26 1.87302 0.00028 0.00050 0.00546 0.00598 1.87900 A27 1.90478 -0.00007 -0.00037 -0.00626 -0.00629 1.89850 A28 1.85592 -0.00019 0.00049 -0.00438 -0.00396 1.85196 A29 2.01704 -0.00005 0.00011 -0.00894 -0.01006 2.00698 A30 1.94043 0.00030 0.00058 0.01248 0.01336 1.95379 A31 1.93242 -0.00013 -0.00038 -0.01393 -0.01421 1.91822 A32 1.77423 0.00070 0.00118 0.01549 0.01707 1.79130 A33 1.87830 -0.00059 -0.00120 -0.00452 -0.00565 1.87265 A34 1.91377 -0.00021 -0.00026 0.00175 0.00148 1.91524 D1 -0.00820 0.00003 0.00036 0.00437 0.00469 -0.00351 D2 3.13081 0.00009 0.00028 0.00603 0.00626 3.13707 D3 3.14135 -0.00007 0.00016 -0.00185 -0.00169 3.13967 D4 -0.00282 -0.00001 0.00009 -0.00019 -0.00012 -0.00294 D5 0.00403 -0.00006 -0.00047 0.00235 0.00190 0.00593 D6 -3.13391 -0.00005 -0.00058 -0.00085 -0.00139 -3.13530 D7 3.13766 0.00005 -0.00027 0.00857 0.00828 -3.13725 D8 -0.00027 0.00005 -0.00039 0.00538 0.00499 0.00471 D9 0.00519 0.00005 0.00024 -0.00836 -0.00814 -0.00295 D10 3.11871 0.00014 0.00225 -0.01319 -0.01102 3.10769 D11 -3.13382 -0.00001 0.00032 -0.01003 -0.00971 3.13966 D12 -0.02029 0.00008 0.00233 -0.01485 -0.01259 -0.03289 D13 0.00194 -0.00011 -0.00072 0.00560 0.00495 0.00689 D14 -3.13100 -0.00006 -0.00049 0.02819 0.02786 -3.10314 D15 -3.10935 -0.00021 -0.00290 0.01084 0.00804 -3.10131 D16 0.04089 -0.00016 -0.00266 0.03343 0.03095 0.07185 D17 3.08991 0.00038 0.00469 -0.09795 -0.09318 2.99673 D18 1.07954 -0.00070 0.00267 -0.12091 -0.11809 0.96145 D19 -1.05238 -0.00054 0.00287 -0.12208 -0.11920 -1.17158 D20 -0.08117 0.00048 0.00681 -0.10298 -0.09612 -0.17729 D21 -2.09154 -0.00060 0.00478 -0.12594 -0.12104 -2.21258 D22 2.05973 -0.00045 0.00498 -0.12710 -0.12214 1.93758 D23 -0.00609 0.00009 0.00062 0.00104 0.00157 -0.00451 D24 3.13258 0.00006 0.00074 0.00118 0.00186 3.13444 D25 3.12715 0.00004 0.00039 -0.02066 -0.02019 3.10697 D26 -0.01736 0.00002 0.00051 -0.02052 -0.01990 -0.03727 D27 -0.52423 -0.00009 -0.00316 0.05214 0.04919 -0.47504 D28 1.56096 -0.00008 -0.00304 0.06345 0.06040 1.62136 D29 -2.66901 0.00013 -0.00167 0.05396 0.05241 -2.61660 D30 2.62594 -0.00003 -0.00293 0.07452 0.07186 2.69780 D31 -1.57205 -0.00003 -0.00280 0.08583 0.08306 -1.48898 D32 0.48116 0.00019 -0.00144 0.07634 0.07508 0.55624 D33 0.00311 0.00000 -0.00002 -0.00505 -0.00503 -0.00192 D34 3.14104 -0.00001 0.00009 -0.00186 -0.00174 3.13931 D35 -3.13555 0.00003 -0.00014 -0.00520 -0.00532 -3.14087 D36 0.00238 0.00002 -0.00003 -0.00200 -0.00202 0.00036 D37 0.91789 -0.00030 -0.00358 -0.00794 -0.01140 0.90649 D38 -1.03687 -0.00017 -0.00149 -0.00430 -0.00524 -1.04211 D39 0.89942 -0.00019 0.00446 -0.06389 -0.05948 0.83993 D40 -1.21218 -0.00015 0.00406 -0.06923 -0.06515 -1.27733 D41 3.06671 -0.00004 0.00341 -0.06381 -0.06047 3.00625 D42 -1.09686 -0.00006 0.00233 -0.04322 -0.04083 -1.13769 D43 3.07473 -0.00002 0.00194 -0.04856 -0.04649 3.02824 D44 1.07044 0.00009 0.00129 -0.04314 -0.04181 1.02863 D45 0.70044 -0.00074 -0.00377 0.07638 0.07254 0.77298 D46 2.80366 0.00008 -0.00218 0.09749 0.09521 2.89886 D47 -1.46891 -0.00007 -0.00241 0.10468 0.10236 -1.36656 Item Value Threshold Converged? Maximum Force 0.002576 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.221148 0.001800 NO RMS Displacement 0.054917 0.001200 NO Predicted change in Energy=-1.328331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.835958 -0.892138 -0.029755 2 6 0 1.619890 -1.391006 0.432271 3 6 0 0.487453 -0.561771 0.517340 4 6 0 0.584362 0.786343 0.135302 5 6 0 1.817721 1.280082 -0.335302 6 6 0 2.933412 0.449660 -0.418669 7 1 0 3.706750 -1.542078 -0.089950 8 1 0 1.545872 -2.436507 0.730204 9 1 0 1.899056 2.322364 -0.639690 10 1 0 3.880334 0.842241 -0.785906 11 16 0 -2.179676 0.914304 0.133362 12 8 0 -1.866406 -0.313784 1.239647 13 8 0 -2.299096 0.347231 -1.211308 14 6 0 -0.558451 1.737865 0.242403 15 1 0 -0.515067 2.267920 1.215953 16 1 0 -0.504020 2.522464 -0.537380 17 6 0 -0.787698 -1.213062 0.987098 18 1 0 -0.658621 -1.719154 1.967616 19 1 0 -1.139261 -1.946239 0.229846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393255 0.000000 3 C 2.433913 1.406158 0.000000 4 C 2.813224 2.429271 1.404549 0.000000 5 C 2.418410 2.786220 2.426734 1.409404 0.000000 6 C 1.400419 2.416090 2.807458 2.436858 1.393312 7 H 1.088267 2.156508 3.419602 3.901486 3.404882 8 H 2.151031 1.089640 2.163376 3.415432 3.875854 9 H 3.403356 3.875068 3.413147 2.165269 1.088861 10 H 2.161148 3.403081 3.896325 3.422745 2.156182 11 S 5.333519 4.454268 3.072428 2.766999 4.041364 12 O 4.904906 3.737181 2.474647 2.904501 4.312038 13 O 5.413029 4.591434 3.402846 3.212555 4.311123 14 C 4.302674 3.817205 2.541227 1.490935 2.487871 15 H 4.771491 4.308125 3.082249 2.138135 2.970542 16 H 4.803399 4.557024 3.407046 2.156662 2.640990 17 C 3.777283 2.477090 1.506938 2.570161 3.840927 18 H 4.109200 2.767052 2.180899 3.343636 4.520080 19 H 4.120787 2.821732 2.155366 3.232155 4.412741 6 7 8 9 10 6 C 0.000000 7 H 2.161742 0.000000 8 H 3.402225 2.478316 0.000000 9 H 2.150759 4.301614 4.964695 0.000000 10 H 1.088873 2.489873 4.300988 2.477419 0.000000 11 S 5.163749 6.382296 5.046173 4.383640 6.129761 12 O 5.135281 5.859745 4.050818 4.965872 6.201958 13 O 5.293194 6.395086 5.128591 4.674652 6.213803 14 C 3.780159 5.390773 4.700161 2.675643 4.643530 15 H 4.227301 5.834828 5.158979 3.045384 5.035827 16 H 4.015787 5.869522 5.513640 2.413562 4.701858 17 C 4.311321 4.633395 2.647331 4.729093 5.399847 18 H 4.827091 4.829223 2.627845 5.447350 5.894467 19 H 4.769441 4.873340 2.775006 5.311161 5.831270 11 12 13 14 15 11 S 0.000000 12 O 1.682321 0.000000 13 O 1.464231 2.575139 0.000000 14 C 1.821679 2.629545 2.660260 0.000000 15 H 2.403165 2.914082 3.572590 1.109342 0.000000 16 H 2.417416 3.613616 2.899676 1.107528 1.771748 17 C 2.681819 1.426918 3.090603 3.052065 3.499134 18 H 3.551506 1.990917 4.131182 3.864891 4.059848 19 H 3.045403 2.052644 2.946548 3.729628 4.372775 16 17 18 19 16 H 0.000000 17 C 4.044584 0.000000 18 H 4.928512 1.110948 0.000000 19 H 4.578371 1.111114 1.817259 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.050584 0.520551 0.281932 2 6 0 1.915066 1.317983 0.156000 3 6 0 0.659952 0.745262 -0.115958 4 6 0 0.550379 -0.646954 -0.265912 5 6 0 1.704118 -1.445287 -0.131853 6 6 0 2.942850 -0.868547 0.140601 7 1 0 4.017512 0.974180 0.490731 8 1 0 2.001100 2.398153 0.270655 9 1 0 1.626077 -2.525942 -0.240070 10 1 0 3.826670 -1.496084 0.244060 11 16 0 -2.195200 -0.387128 -0.041022 12 8 0 -1.729406 1.112250 -0.645262 13 8 0 -2.167347 -0.358541 1.422665 14 6 0 -0.735802 -1.321963 -0.602053 15 1 0 -0.817945 -1.446225 -1.701348 16 1 0 -0.779556 -2.342210 -0.173334 17 6 0 -0.509222 1.693305 -0.187420 18 1 0 -0.337956 2.509071 -0.921858 19 1 0 -0.706228 2.127330 0.816267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1294611 0.7426435 0.6199639 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 343.3037554516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004678 0.002831 0.001411 Ang= 0.65 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) = -0.779361209915E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-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 0.000209493 0.000276052 0.000014350 2 6 0.000231061 0.000049802 -0.000128237 3 6 -0.000950535 -0.000286971 0.000744406 4 6 0.000625456 0.000883652 0.000584496 5 6 -0.000464237 -0.000180099 0.000058268 6 6 -0.000117150 -0.000134435 0.000055965 7 1 -0.000030188 -0.000036318 -0.000047319 8 1 0.000065283 -0.000139081 -0.000113661 9 1 0.000003374 -0.000049788 0.000032522 10 1 -0.000080407 0.000033846 -0.000010109 11 16 -0.000381267 -0.000637200 -0.001562624 12 8 0.000003095 -0.000663739 0.002744483 13 8 -0.000200210 0.000625326 0.000066594 14 6 0.000689105 -0.000443425 -0.000368637 15 1 0.000079470 -0.000088070 0.000051991 16 1 0.000203799 -0.000100055 -0.000063765 17 6 0.000795149 0.001336836 -0.001889538 18 1 -0.000339651 0.000542694 -0.000231931 19 1 -0.000341638 -0.000989027 0.000062746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744483 RMS 0.000640974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130631 RMS 0.000331031 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 DE= -6.37D-05 DEPred=-1.33D-04 R= 4.79D-01 Trust test= 4.79D-01 RLast= 3.87D-01 DXMaxT set to 2.27D-01 ITU= 0 1 0 0 -1 0 0 0 -1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00061 0.00410 0.01569 0.01595 0.01791 Eigenvalues --- 0.02083 0.02096 0.02114 0.02114 0.02127 Eigenvalues --- 0.02193 0.03941 0.04867 0.05646 0.06691 Eigenvalues --- 0.07650 0.09649 0.10128 0.10579 0.12200 Eigenvalues --- 0.12554 0.15300 0.15999 0.16006 0.16014 Eigenvalues --- 0.16165 0.19996 0.21434 0.22001 0.22619 Eigenvalues --- 0.23115 0.24767 0.29124 0.30048 0.32428 Eigenvalues --- 0.32965 0.33274 0.34717 0.34903 0.34927 Eigenvalues --- 0.35032 0.35177 0.36863 0.39230 0.43918 Eigenvalues --- 0.44628 0.46197 0.47197 0.48131 0.50551 Eigenvalues --- 0.55271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-2.85132052D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67552 0.41585 -0.09137 Iteration 1 RMS(Cart)= 0.00810117 RMS(Int)= 0.00011794 Iteration 2 RMS(Cart)= 0.00010733 RMS(Int)= 0.00003024 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00013 0.00066 0.00025 0.00091 2.63378 R2 2.64641 -0.00023 -0.00047 -0.00088 -0.00135 2.64506 R3 2.05653 0.00000 0.00004 -0.00003 0.00001 2.05653 R4 2.65725 0.00042 0.00099 -0.00098 0.00001 2.65726 R5 2.05912 0.00010 0.00028 -0.00013 0.00015 2.05927 R6 2.65421 -0.00015 -0.00158 0.00339 0.00183 2.65605 R7 2.84770 -0.00053 -0.00062 -0.00074 -0.00137 2.84634 R8 2.66339 -0.00061 -0.00145 -0.00054 -0.00200 2.66139 R9 2.81746 -0.00092 -0.00380 0.00247 -0.00131 2.81615 R10 2.63298 -0.00021 -0.00002 0.00051 0.00049 2.63347 R11 2.05765 -0.00006 -0.00011 -0.00001 -0.00012 2.05752 R12 2.05767 -0.00005 -0.00012 0.00003 -0.00008 2.05759 R13 3.17913 0.00113 -0.00050 0.00880 0.00825 3.18737 R14 2.76700 -0.00029 -0.00122 0.00088 -0.00034 2.76666 R15 3.44247 0.00063 0.00244 -0.00066 0.00181 3.44428 R16 2.69648 -0.00001 0.00027 0.00143 0.00168 2.69817 R17 2.09635 0.00001 -0.00005 0.00115 0.00110 2.09746 R18 2.09293 -0.00002 -0.00087 -0.00066 -0.00153 2.09140 R19 2.09939 -0.00049 -0.00048 -0.00047 -0.00095 2.09844 R20 2.09970 0.00072 0.00074 -0.00053 0.00021 2.09991 A1 2.08967 -0.00004 -0.00014 0.00026 0.00012 2.08980 A2 2.09775 -0.00001 -0.00022 -0.00050 -0.00072 2.09703 A3 2.09576 0.00005 0.00035 0.00024 0.00060 2.09636 A4 2.10811 0.00000 0.00003 0.00026 0.00029 2.10840 A5 2.08692 -0.00011 -0.00068 -0.00054 -0.00122 2.08570 A6 2.08815 0.00011 0.00065 0.00028 0.00093 2.08908 A7 2.08748 -0.00039 -0.00101 -0.00036 -0.00138 2.08611 A8 2.03248 0.00040 -0.00004 0.00165 0.00159 2.03407 A9 2.16278 -0.00001 0.00104 -0.00137 -0.00033 2.16244 A10 2.07995 0.00035 0.00143 -0.00051 0.00092 2.08088 A11 2.14140 -0.00020 -0.00347 0.00154 -0.00188 2.13952 A12 2.06142 -0.00015 0.00216 -0.00098 0.00117 2.06259 A13 2.10821 0.00007 -0.00016 0.00012 -0.00004 2.10817 A14 2.08753 -0.00003 0.00007 0.00040 0.00046 2.08799 A15 2.08745 -0.00004 0.00010 -0.00052 -0.00043 2.08702 A16 2.09292 0.00001 -0.00015 0.00023 0.00008 2.09299 A17 2.09396 0.00006 0.00049 0.00027 0.00077 2.09473 A18 2.09631 -0.00007 -0.00035 -0.00050 -0.00085 2.09546 A19 1.91386 0.00069 0.00379 -0.00234 0.00145 1.91530 A20 1.69606 -0.00030 -0.00343 -0.00210 -0.00564 1.69042 A21 1.87826 0.00009 0.00417 0.00270 0.00692 1.88518 A22 2.07653 -0.00109 0.00123 -0.01701 -0.01585 2.06068 A23 1.97071 0.00037 -0.00108 0.00301 0.00193 1.97264 A24 1.91559 -0.00015 0.00007 -0.00195 -0.00188 1.91371 A25 1.94322 -0.00031 0.00031 0.00014 0.00043 1.94365 A26 1.87900 -0.00010 -0.00247 -0.00279 -0.00523 1.87377 A27 1.89850 0.00006 0.00243 0.00190 0.00429 1.90279 A28 1.85196 0.00011 0.00077 -0.00061 0.00016 1.85212 A29 2.00698 0.00065 0.00315 -0.00553 -0.00240 2.00459 A30 1.95379 -0.00030 -0.00494 0.00352 -0.00141 1.95238 A31 1.91822 0.00057 0.00500 0.00208 0.00710 1.92532 A32 1.79130 -0.00079 -0.00678 -0.00167 -0.00849 1.78281 A33 1.87265 0.00000 0.00309 0.00454 0.00776 1.88040 A34 1.91524 -0.00022 -0.00020 -0.00321 -0.00342 1.91182 D1 -0.00351 -0.00003 -0.00190 -0.00021 -0.00210 -0.00561 D2 3.13707 -0.00006 -0.00232 0.00004 -0.00228 3.13479 D3 3.13967 0.00003 0.00038 -0.00111 -0.00074 3.13893 D4 -0.00294 0.00000 -0.00005 -0.00087 -0.00092 -0.00386 D5 0.00593 -0.00001 -0.00013 -0.00033 -0.00046 0.00546 D6 -3.13530 0.00004 0.00106 0.00015 0.00120 -3.13410 D7 -3.13725 -0.00007 -0.00240 0.00057 -0.00183 -3.13907 D8 0.00471 -0.00002 -0.00121 0.00105 -0.00016 0.00455 D9 -0.00295 0.00005 0.00239 0.00090 0.00330 0.00035 D10 3.10769 0.00006 0.00121 -0.00172 -0.00049 3.10720 D11 3.13966 0.00008 0.00282 0.00066 0.00348 -3.14005 D12 -0.03289 0.00009 0.00164 -0.00196 -0.00031 -0.03320 D13 0.00689 -0.00003 -0.00085 -0.00104 -0.00191 0.00498 D14 -3.10314 -0.00023 -0.00852 -0.00321 -0.01180 -3.11494 D15 -3.10131 -0.00005 0.00043 0.00173 0.00214 -3.09917 D16 0.07185 -0.00025 -0.00725 -0.00045 -0.00775 0.06410 D17 2.99673 -0.00056 0.02531 -0.04141 -0.01612 2.98061 D18 0.96145 0.00024 0.03552 -0.03800 -0.00250 0.95894 D19 -1.17158 0.00033 0.03567 -0.03778 -0.00217 -1.17375 D20 -0.17729 -0.00055 0.02405 -0.04413 -0.02011 -0.19741 D21 -2.21258 0.00024 0.03426 -0.04072 -0.00649 -2.21907 D22 1.93758 0.00033 0.03441 -0.04050 -0.00616 1.93142 D23 -0.00451 -0.00001 -0.00116 0.00051 -0.00063 -0.00514 D24 3.13444 -0.00004 -0.00138 0.00017 -0.00120 3.13324 D25 3.10697 0.00018 0.00614 0.00263 0.00877 3.11573 D26 -0.03727 0.00014 0.00592 0.00229 0.00820 -0.02907 D27 -0.47504 0.00016 -0.01265 0.02572 0.01307 -0.46197 D28 1.62136 0.00018 -0.01641 0.02280 0.00639 1.62775 D29 -2.61660 0.00004 -0.01525 0.02091 0.00567 -2.61093 D30 2.69780 -0.00004 -0.02024 0.02356 0.00328 2.70108 D31 -1.48898 -0.00002 -0.02401 0.02064 -0.00340 -1.49238 D32 0.55624 -0.00017 -0.02285 0.01876 -0.00412 0.55212 D33 -0.00192 0.00003 0.00165 0.00018 0.00183 -0.00009 D34 3.13931 -0.00002 0.00046 -0.00030 0.00016 3.13947 D35 -3.14087 0.00006 0.00188 0.00052 0.00239 -3.13848 D36 0.00036 0.00001 0.00069 0.00004 0.00073 0.00108 D37 0.90649 0.00002 0.00746 -0.02705 -0.01964 0.88685 D38 -1.04211 -0.00013 0.00327 -0.02845 -0.02518 -1.06729 D39 0.83993 0.00036 0.01463 -0.01043 0.00417 0.84411 D40 -1.27733 0.00038 0.01688 -0.00796 0.00892 -1.26841 D41 3.00625 0.00027 0.01604 -0.00675 0.00930 3.01554 D42 -1.13769 -0.00028 0.01080 -0.00779 0.00299 -1.13470 D43 3.02824 -0.00026 0.01306 -0.00532 0.00773 3.03597 D44 1.02863 -0.00038 0.01221 -0.00411 0.00811 1.03674 D45 0.77298 0.00069 -0.01959 0.05518 0.03548 0.80845 D46 2.89886 0.00013 -0.02861 0.05532 0.02667 2.92553 D47 -1.36656 -0.00048 -0.03069 0.05277 0.02203 -1.34453 Item Value Threshold Converged? Maximum Force 0.001131 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.041867 0.001800 NO RMS Displacement 0.008152 0.001200 NO Predicted change in Energy=-5.184524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.836256 -0.891621 -0.030259 2 6 0 1.618769 -1.390794 0.429153 3 6 0 0.487555 -0.560302 0.518203 4 6 0 0.587465 0.789265 0.138502 5 6 0 1.820571 1.282160 -0.330482 6 6 0 2.935653 0.450571 -0.414723 7 1 0 3.705662 -1.543223 -0.092542 8 1 0 1.544067 -2.437921 0.721440 9 1 0 1.903402 2.324572 -0.633780 10 1 0 3.882737 0.843613 -0.780918 11 16 0 -2.178905 0.910422 0.132704 12 8 0 -1.857839 -0.303608 1.258740 13 8 0 -2.303828 0.325076 -1.203414 14 6 0 -0.558028 1.737467 0.236408 15 1 0 -0.519606 2.269938 1.209513 16 1 0 -0.501650 2.519803 -0.544362 17 6 0 -0.789338 -1.209773 0.983410 18 1 0 -0.660498 -1.722709 1.959827 19 1 0 -1.149930 -1.938204 0.225662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393738 0.000000 3 C 2.434538 1.406163 0.000000 4 C 2.812635 2.429140 1.405519 0.000000 5 C 2.418072 2.786118 2.427316 1.408347 0.000000 6 C 1.399704 2.415975 2.808095 2.436135 1.393573 7 H 1.088270 2.156506 3.419847 3.900901 3.404845 8 H 2.150778 1.089719 2.164019 3.416084 3.875822 9 H 3.402698 3.874892 3.413823 2.164550 1.088795 10 H 2.160937 3.403292 3.896916 3.421564 2.155863 11 S 5.331580 4.450372 3.069470 2.769028 4.043332 12 O 4.903244 3.735906 2.472885 2.903243 4.309407 13 O 5.410832 4.582167 3.397010 3.221147 4.323042 14 C 4.301671 3.815968 2.540156 1.490244 2.487248 15 H 4.774337 4.310750 3.082619 2.136601 2.970474 16 H 4.800388 4.553755 3.405087 2.155746 2.640116 17 C 3.778052 2.477691 1.506216 2.570138 3.840269 18 H 4.108337 2.765536 2.178875 3.344346 4.520006 19 H 4.129226 2.829623 2.159989 3.235001 4.416324 6 7 8 9 10 6 C 0.000000 7 H 2.161464 0.000000 8 H 3.401582 2.477003 0.000000 9 H 2.150677 4.301270 4.964583 0.000000 10 H 1.088829 2.490423 4.300573 2.476420 0.000000 11 S 5.164285 6.379595 5.041679 4.387772 6.130471 12 O 5.132917 5.857914 4.051783 4.963456 6.199237 13 O 5.299995 6.390504 5.113268 4.692894 6.222618 14 C 3.779667 5.389822 4.699779 2.675922 4.642663 15 H 4.229309 5.838530 5.163419 3.044943 5.037543 16 H 4.014172 5.866327 5.510557 2.414619 4.699832 17 C 4.311273 4.633992 2.649859 4.728398 5.399772 18 H 4.826379 4.827813 2.627781 5.448015 5.893953 19 H 4.775807 4.882012 2.784445 5.313449 5.837761 11 12 13 14 15 11 S 0.000000 12 O 1.686686 0.000000 13 O 1.464052 2.579990 0.000000 14 C 1.822635 2.626910 2.667537 0.000000 15 H 2.400224 2.901109 3.576053 1.109926 0.000000 16 H 2.421097 3.614150 2.915309 1.106721 1.771675 17 C 2.673915 1.427808 3.071097 3.049219 3.497466 18 H 3.546452 1.984691 4.110967 3.866974 4.064979 19 H 3.030198 2.059196 2.914820 3.723039 4.367349 16 17 18 19 16 H 0.000000 17 C 4.040618 0.000000 18 H 4.929007 1.110448 0.000000 19 H 4.570234 1.111225 1.814748 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.048653 0.526634 0.282323 2 6 0 1.909914 1.320390 0.156890 3 6 0 0.657070 0.743987 -0.117763 4 6 0 0.553585 -0.649761 -0.266900 5 6 0 1.709123 -1.443443 -0.131836 6 6 0 2.946041 -0.862063 0.140332 7 1 0 4.013435 0.984160 0.492553 8 1 0 1.993081 2.400548 0.274482 9 1 0 1.635175 -2.524494 -0.238304 10 1 0 3.831460 -1.487173 0.244351 11 16 0 -2.193679 -0.391030 -0.036431 12 8 0 -1.726981 1.101297 -0.668936 13 8 0 -2.168731 -0.337670 1.426435 14 6 0 -0.732652 -1.328914 -0.591204 15 1 0 -0.819748 -1.458098 -1.690141 16 1 0 -0.771551 -2.346649 -0.158153 17 6 0 -0.516282 1.685786 -0.188085 18 1 0 -0.346005 2.504742 -0.918436 19 1 0 -0.724015 2.118735 0.814024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1309451 0.7422867 0.6205602 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 343.3242272665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002746 0.000154 -0.000767 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) = -0.779843595512E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-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 0.000039790 -0.000068080 0.000090022 2 6 0.000091088 0.000195607 0.000097972 3 6 -0.000228047 -0.000230352 -0.000223841 4 6 -0.000076894 -0.000320594 0.000153276 5 6 -0.000062946 0.000046990 0.000080677 6 6 0.000022164 0.000115469 -0.000046813 7 1 -0.000007146 -0.000025041 -0.000043342 8 1 -0.000027638 -0.000061318 -0.000063183 9 1 0.000015052 0.000018141 0.000039123 10 1 -0.000009890 0.000013464 0.000007650 11 16 -0.000688213 -0.000090847 -0.000560178 12 8 0.000243264 -0.000477079 0.000281453 13 8 0.000257666 0.000459734 0.000244402 14 6 0.000236291 -0.000385616 0.000262124 15 1 0.000061094 0.000025752 -0.000053187 16 1 -0.000010673 -0.000017930 -0.000319792 17 6 0.000296342 0.001212345 -0.000011110 18 1 0.000134450 -0.000182478 0.000141739 19 1 -0.000285753 -0.000228168 -0.000076994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212345 RMS 0.000266596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459302 RMS 0.000155244 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 25 27 28 29 DE= -4.82D-05 DEPred=-5.18D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 3.8132D-01 2.3101D-01 Trust test= 9.30D-01 RLast= 7.70D-02 DXMaxT set to 2.31D-01 ITU= 1 0 1 0 0 -1 0 0 0 -1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00063 0.00551 0.01337 0.01614 0.01800 Eigenvalues --- 0.02080 0.02097 0.02114 0.02114 0.02128 Eigenvalues --- 0.02197 0.04120 0.04772 0.05688 0.06671 Eigenvalues --- 0.07457 0.09992 0.10259 0.11258 0.11924 Eigenvalues --- 0.12695 0.15665 0.15997 0.16008 0.16013 Eigenvalues --- 0.16178 0.18629 0.21301 0.22001 0.22597 Eigenvalues --- 0.23031 0.24561 0.29191 0.31060 0.32416 Eigenvalues --- 0.33284 0.33491 0.34153 0.34897 0.34921 Eigenvalues --- 0.34982 0.35062 0.36755 0.39072 0.43940 Eigenvalues --- 0.44648 0.46305 0.47309 0.48040 0.50339 Eigenvalues --- 0.57044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-6.05932853D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96379 -0.00755 -0.02593 0.06970 Iteration 1 RMS(Cart)= 0.00878088 RMS(Int)= 0.00007684 Iteration 2 RMS(Cart)= 0.00005723 RMS(Int)= 0.00006037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63378 0.00004 -0.00017 -0.00017 -0.00035 2.63343 R2 2.64506 0.00008 0.00030 0.00006 0.00034 2.64539 R3 2.05653 0.00001 -0.00001 0.00003 0.00002 2.05656 R4 2.65726 0.00002 0.00011 -0.00031 -0.00019 2.65707 R5 2.05927 0.00004 -0.00001 0.00000 -0.00001 2.05926 R6 2.65605 -0.00042 -0.00011 -0.00076 -0.00081 2.65523 R7 2.84634 -0.00036 -0.00041 -0.00102 -0.00138 2.84495 R8 2.66139 -0.00005 0.00013 0.00056 0.00070 2.66209 R9 2.81615 -0.00019 0.00015 -0.00003 0.00010 2.81626 R10 2.63347 -0.00004 -0.00012 -0.00017 -0.00031 2.63317 R11 2.05752 0.00001 0.00000 0.00005 0.00005 2.05758 R12 2.05759 -0.00001 -0.00002 0.00005 0.00003 2.05762 R13 3.18737 0.00038 -0.00108 0.00106 -0.00005 3.18732 R14 2.76666 -0.00043 -0.00032 -0.00034 -0.00066 2.76600 R15 3.44428 0.00010 0.00123 0.00075 0.00194 3.44622 R16 2.69817 -0.00021 -0.00027 -0.00023 -0.00048 2.69768 R17 2.09746 -0.00003 -0.00024 -0.00022 -0.00046 2.09700 R18 2.09140 0.00021 0.00002 0.00127 0.00128 2.09268 R19 2.09844 0.00022 0.00041 0.00025 0.00066 2.09910 R20 2.09991 0.00029 0.00011 0.00098 0.00109 2.10100 A1 2.08980 -0.00005 0.00008 -0.00015 -0.00008 2.08972 A2 2.09703 0.00002 0.00004 0.00028 0.00032 2.09735 A3 2.09636 0.00003 -0.00012 -0.00012 -0.00024 2.09611 A4 2.10840 0.00003 -0.00012 0.00032 0.00024 2.10865 A5 2.08570 -0.00001 0.00019 0.00025 0.00041 2.08611 A6 2.08908 -0.00002 -0.00006 -0.00057 -0.00066 2.08842 A7 2.08611 -0.00004 0.00006 0.00007 0.00009 2.08619 A8 2.03407 0.00028 0.00029 0.00200 0.00212 2.03619 A9 2.16244 -0.00023 -0.00032 -0.00206 -0.00213 2.16031 A10 2.08088 0.00014 0.00011 -0.00023 -0.00014 2.08074 A11 2.13952 0.00004 -0.00069 0.00266 0.00213 2.14165 A12 2.06259 -0.00018 0.00059 -0.00244 -0.00199 2.06060 A13 2.10817 0.00000 -0.00015 0.00023 0.00012 2.10829 A14 2.08799 0.00000 -0.00005 -0.00013 -0.00020 2.08779 A15 2.08702 0.00000 0.00020 -0.00009 0.00008 2.08710 A16 2.09299 -0.00008 0.00002 -0.00024 -0.00022 2.09277 A17 2.09473 0.00005 -0.00010 -0.00004 -0.00014 2.09460 A18 2.09546 0.00002 0.00008 0.00028 0.00036 2.09582 A19 1.91530 0.00033 0.00328 0.00072 0.00399 1.91929 A20 1.69042 -0.00040 -0.00172 0.00182 0.00024 1.69066 A21 1.88518 -0.00046 -0.00152 -0.00320 -0.00473 1.88044 A22 2.06068 -0.00006 0.00131 -0.00235 -0.00084 2.05984 A23 1.97264 0.00028 -0.00181 0.00541 0.00372 1.97637 A24 1.91371 -0.00012 0.00091 -0.00085 0.00003 1.91374 A25 1.94365 -0.00011 0.00030 -0.00281 -0.00252 1.94113 A26 1.87377 0.00003 0.00033 0.00072 0.00103 1.87479 A27 1.90279 -0.00019 -0.00018 -0.00342 -0.00365 1.89914 A28 1.85212 0.00009 0.00056 0.00080 0.00137 1.85349 A29 2.00459 0.00038 0.00061 0.00003 0.00092 2.00550 A30 1.95238 -0.00020 -0.00007 -0.00148 -0.00164 1.95075 A31 1.92532 0.00013 0.00006 0.00202 0.00205 1.92736 A32 1.78281 0.00000 0.00051 0.00061 0.00103 1.78384 A33 1.88040 -0.00029 -0.00099 0.00022 -0.00087 1.87953 A34 1.91182 -0.00005 -0.00015 -0.00160 -0.00173 1.91009 D1 -0.00561 0.00002 0.00016 0.00111 0.00127 -0.00434 D2 3.13479 0.00000 0.00003 -0.00063 -0.00059 3.13420 D3 3.13893 0.00003 0.00023 0.00136 0.00160 3.14052 D4 -0.00386 0.00001 0.00011 -0.00038 -0.00026 -0.00412 D5 0.00546 -0.00002 -0.00044 -0.00097 -0.00141 0.00405 D6 -3.13410 -0.00002 -0.00045 -0.00026 -0.00071 -3.13481 D7 -3.13907 -0.00003 -0.00052 -0.00122 -0.00173 -3.14081 D8 0.00455 -0.00002 -0.00052 -0.00051 -0.00103 0.00352 D9 0.00035 0.00002 0.00043 -0.00013 0.00030 0.00065 D10 3.10720 0.00010 0.00230 0.00026 0.00258 3.10979 D11 -3.14005 0.00003 0.00055 0.00161 0.00216 -3.13789 D12 -0.03320 0.00012 0.00243 0.00201 0.00445 -0.02875 D13 0.00498 -0.00004 -0.00073 -0.00098 -0.00171 0.00326 D14 -3.11494 -0.00002 -0.00119 -0.00067 -0.00185 -3.11679 D15 -3.09917 -0.00014 -0.00275 -0.00150 -0.00426 -3.10343 D16 0.06410 -0.00012 -0.00321 -0.00118 -0.00440 0.05970 D17 2.98061 -0.00002 0.00842 -0.01979 -0.01140 2.96921 D18 0.95894 -0.00014 0.00740 -0.01955 -0.01218 0.94676 D19 -1.17375 -0.00003 0.00759 -0.01791 -0.01028 -1.18403 D20 -0.19741 0.00007 0.01038 -0.01933 -0.00895 -0.20636 D21 -2.21907 -0.00005 0.00936 -0.01908 -0.00974 -2.22881 D22 1.93142 0.00006 0.00955 -0.01744 -0.00784 1.92358 D23 -0.00514 0.00004 0.00045 0.00113 0.00159 -0.00355 D24 3.13324 0.00004 0.00056 0.00088 0.00144 3.13469 D25 3.11573 0.00002 0.00088 0.00089 0.00177 3.11750 D26 -0.02907 0.00002 0.00099 0.00064 0.00163 -0.02744 D27 -0.46197 -0.00008 -0.00516 0.01978 0.01457 -0.44740 D28 1.62775 0.00005 -0.00530 0.02364 0.01834 1.64609 D29 -2.61093 0.00003 -0.00384 0.02240 0.01853 -2.59240 D30 2.70108 -0.00007 -0.00561 0.02007 0.01441 2.71549 D31 -1.49238 0.00007 -0.00576 0.02393 0.01818 -1.47420 D32 0.55212 0.00004 -0.00429 0.02269 0.01837 0.57049 D33 -0.00009 -0.00001 0.00014 -0.00016 -0.00002 -0.00011 D34 3.13947 -0.00001 0.00015 -0.00087 -0.00072 3.13875 D35 -3.13848 -0.00001 0.00003 0.00009 0.00012 -3.13835 D36 0.00108 -0.00001 0.00004 -0.00062 -0.00058 0.00051 D37 0.88685 -0.00038 -0.00166 -0.00111 -0.00275 0.88410 D38 -1.06729 0.00021 -0.00005 0.00141 0.00125 -1.06604 D39 0.84411 0.00000 0.00602 -0.01831 -0.01227 0.83184 D40 -1.26841 -0.00004 0.00577 -0.02110 -0.01533 -1.28375 D41 3.01554 -0.00007 0.00504 -0.02069 -0.01565 2.99990 D42 -1.13470 -0.00007 0.00355 -0.01897 -0.01541 -1.15010 D43 3.03597 -0.00011 0.00330 -0.02175 -0.01847 3.01750 D44 1.03674 -0.00014 0.00257 -0.02135 -0.01879 1.01796 D45 0.80845 0.00004 -0.00747 0.01772 0.01033 0.81878 D46 2.92553 0.00000 -0.00688 0.01633 0.00951 2.93504 D47 -1.34453 -0.00017 -0.00720 0.01490 0.00770 -1.33683 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.034547 0.001800 NO RMS Displacement 0.008780 0.001200 NO Predicted change in Energy=-1.209285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838486 -0.891244 -0.027804 2 6 0 1.620590 -1.391856 0.428376 3 6 0 0.488376 -0.562738 0.515926 4 6 0 0.587396 0.786863 0.137708 5 6 0 1.821760 1.282088 -0.326602 6 6 0 2.937874 0.451995 -0.409246 7 1 0 3.708403 -1.542156 -0.090390 8 1 0 1.545264 -2.439707 0.717867 9 1 0 1.904239 2.325241 -0.627540 10 1 0 3.885629 0.846338 -0.772336 11 16 0 -2.183096 0.911877 0.145127 12 8 0 -1.852998 -0.302951 1.267646 13 8 0 -2.319641 0.332957 -1.192272 14 6 0 -0.558250 1.735437 0.230931 15 1 0 -0.513103 2.281361 1.195983 16 1 0 -0.506133 2.506059 -0.562644 17 6 0 -0.788887 -1.210219 0.980518 18 1 0 -0.656525 -1.732021 1.952150 19 1 0 -1.156870 -1.932592 0.219682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393550 0.000000 3 C 2.434456 1.406062 0.000000 4 C 2.812622 2.428743 1.405090 0.000000 5 C 2.417929 2.785756 2.427169 1.408718 0.000000 6 C 1.399881 2.415913 2.808143 2.436400 1.393411 7 H 1.088283 2.156542 3.419862 3.900903 3.404639 8 H 2.150857 1.089711 2.163517 3.415385 3.875451 9 H 3.402687 3.874561 3.413591 2.164783 1.088823 10 H 2.161025 3.403178 3.896979 3.421996 2.155948 11 S 5.338299 4.455944 3.073881 2.773321 4.049501 12 O 4.902479 3.735759 2.472772 2.901719 4.307879 13 O 5.427792 4.596401 3.406636 3.228891 4.336062 14 C 4.301653 3.816581 2.541310 1.490298 2.486125 15 H 4.774539 4.316756 3.091008 2.136485 2.961148 16 H 4.797312 4.549595 3.401452 2.154515 2.640627 17 C 3.778399 2.478595 1.505483 2.567649 3.838703 18 H 4.103928 2.760952 2.177329 3.344296 4.518790 19 H 4.136246 2.837294 2.161272 3.231814 4.416428 6 7 8 9 10 6 C 0.000000 7 H 2.161486 0.000000 8 H 3.401718 2.477508 0.000000 9 H 2.150606 4.301197 4.964243 0.000000 10 H 1.088843 2.490253 4.300709 2.476697 0.000000 11 S 5.171379 6.386510 5.045970 4.393281 6.138034 12 O 5.131702 5.857394 4.051687 4.961447 6.197921 13 O 5.316838 6.408393 5.125796 4.704177 6.240615 14 C 3.778880 5.389823 4.700395 2.673705 4.641671 15 H 4.222864 5.839105 5.172422 3.028317 5.028162 16 H 4.012966 5.862882 5.505319 2.418016 4.699598 17 C 4.310818 4.634938 2.651206 4.726337 5.399355 18 H 4.823466 4.822926 2.621479 5.447357 5.890834 19 H 4.780036 4.890754 2.794080 5.311998 5.842376 11 12 13 14 15 11 S 0.000000 12 O 1.686660 0.000000 13 O 1.463703 2.583279 0.000000 14 C 1.823661 2.627960 2.663635 0.000000 15 H 2.401804 2.911893 3.572620 1.109683 0.000000 16 H 2.419620 3.613107 2.899588 1.107400 1.772937 17 C 2.673011 1.427553 3.073372 3.048273 3.509076 18 H 3.547668 1.985531 4.113086 3.872405 4.086513 19 H 3.024847 2.058774 2.911763 3.716573 4.373214 16 17 18 19 16 H 0.000000 17 C 4.033860 0.000000 18 H 4.930328 1.110795 0.000000 19 H 4.553803 1.111803 1.814392 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.052314 0.525651 0.280473 2 6 0 1.913566 1.319642 0.158760 3 6 0 0.659725 0.744032 -0.112473 4 6 0 0.554969 -0.649185 -0.261627 5 6 0 1.711158 -1.443490 -0.132037 6 6 0 2.949079 -0.862983 0.136579 7 1 0 4.017729 0.982392 0.489568 8 1 0 1.996604 2.399593 0.278272 9 1 0 1.636400 -2.524372 -0.239937 10 1 0 3.834803 -1.488264 0.237064 11 16 0 -2.197310 -0.387870 -0.042576 12 8 0 -1.721673 1.102037 -0.674056 13 8 0 -2.183707 -0.338061 1.420216 14 6 0 -0.731634 -1.330489 -0.580165 15 1 0 -0.814781 -1.476870 -1.677004 16 1 0 -0.772154 -2.341304 -0.129670 17 6 0 -0.514194 1.683947 -0.182851 18 1 0 -0.339236 2.508117 -0.906729 19 1 0 -0.729251 2.112076 0.820424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1358918 0.7405300 0.6190409 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 343.2578271044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000582 0.000318 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) = -0.779997645772E-01 A.U. after 14 cycles NFock= 13 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 0.000111459 -0.000009030 0.000042213 2 6 0.000035290 -0.000076493 -0.000005749 3 6 -0.000333307 0.000175868 -0.000230806 4 6 0.000089250 0.000056117 0.000008511 5 6 -0.000127962 0.000023454 0.000086893 6 6 0.000000282 0.000040200 -0.000060211 7 1 -0.000016882 -0.000024499 -0.000000706 8 1 0.000034465 -0.000074146 0.000000716 9 1 0.000017762 -0.000000211 0.000033627 10 1 -0.000024673 0.000024495 0.000028736 11 16 0.000067687 0.000262685 -0.000146867 12 8 0.000160287 -0.000368373 0.000123118 13 8 0.000027454 0.000052061 0.000041095 14 6 -0.000040239 -0.000191219 0.000038429 15 1 0.000017751 0.000017781 -0.000051593 16 1 0.000017603 -0.000046542 -0.000085532 17 6 0.000035362 0.000279409 0.000066370 18 1 -0.000029780 -0.000075713 0.000111251 19 1 -0.000041811 -0.000065845 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368373 RMS 0.000111377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270450 RMS 0.000059863 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 25 27 28 29 30 DE= -1.54D-05 DEPred=-1.21D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 3.8851D-01 1.9971D-01 Trust test= 1.27D+00 RLast= 6.66D-02 DXMaxT set to 2.31D-01 ITU= 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00457 0.01202 0.01614 0.01802 Eigenvalues --- 0.02079 0.02110 0.02113 0.02114 0.02130 Eigenvalues --- 0.02211 0.04212 0.04826 0.05747 0.06671 Eigenvalues --- 0.07448 0.09992 0.10564 0.11240 0.11970 Eigenvalues --- 0.12697 0.15555 0.16001 0.16011 0.16014 Eigenvalues --- 0.16217 0.20393 0.21144 0.22003 0.22606 Eigenvalues --- 0.23445 0.24396 0.29304 0.30602 0.32434 Eigenvalues --- 0.33052 0.33409 0.34024 0.34895 0.34921 Eigenvalues --- 0.34971 0.35067 0.36819 0.39014 0.44137 Eigenvalues --- 0.44682 0.46760 0.47164 0.47647 0.49960 Eigenvalues --- 0.56376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.00345131D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55099 -0.45941 -0.02679 -0.02329 -0.04149 Iteration 1 RMS(Cart)= 0.01280932 RMS(Int)= 0.00012848 Iteration 2 RMS(Cart)= 0.00011738 RMS(Int)= 0.00008766 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63343 0.00007 -0.00008 0.00015 0.00009 2.63352 R2 2.64539 0.00007 -0.00008 0.00023 0.00020 2.64559 R3 2.05656 0.00000 0.00001 -0.00001 0.00000 2.05656 R4 2.65707 0.00019 -0.00028 0.00062 0.00031 2.65739 R5 2.05926 0.00007 -0.00002 0.00025 0.00023 2.05949 R6 2.65523 -0.00006 -0.00009 0.00001 -0.00015 2.65508 R7 2.84495 -0.00003 -0.00049 -0.00013 -0.00067 2.84428 R8 2.66209 -0.00013 0.00031 -0.00020 0.00008 2.66218 R9 2.81626 -0.00019 0.00025 -0.00030 -0.00004 2.81621 R10 2.63317 -0.00001 -0.00005 -0.00006 -0.00008 2.63308 R11 2.05758 -0.00001 0.00003 -0.00002 0.00001 2.05758 R12 2.05762 -0.00002 0.00004 -0.00009 -0.00006 2.05756 R13 3.18732 0.00027 0.00135 0.00014 0.00153 3.18885 R14 2.76600 -0.00006 -0.00003 0.00013 0.00010 2.76610 R15 3.44622 -0.00015 0.00004 -0.00078 -0.00071 3.44551 R16 2.69768 -0.00019 0.00001 -0.00071 -0.00071 2.69697 R17 2.09700 -0.00004 0.00000 -0.00012 -0.00012 2.09687 R18 2.09268 0.00003 0.00068 0.00016 0.00084 2.09353 R19 2.09910 0.00013 0.00005 0.00049 0.00054 2.09964 R20 2.10100 0.00006 0.00046 0.00010 0.00056 2.10156 A1 2.08972 -0.00003 -0.00008 -0.00006 -0.00013 2.08959 A2 2.09735 -0.00001 0.00012 -0.00019 -0.00007 2.09728 A3 2.09611 0.00004 -0.00004 0.00025 0.00020 2.09631 A4 2.10865 -0.00003 0.00024 -0.00008 0.00010 2.10874 A5 2.08611 -0.00003 0.00008 -0.00030 -0.00019 2.08593 A6 2.08842 0.00006 -0.00032 0.00038 0.00009 2.08852 A7 2.08619 -0.00006 0.00002 -0.00014 -0.00007 2.08613 A8 2.03619 -0.00001 0.00107 -0.00038 0.00093 2.03712 A9 2.16031 0.00007 -0.00107 0.00061 -0.00078 2.15953 A10 2.08074 0.00009 -0.00024 0.00018 -0.00002 2.08072 A11 2.14165 -0.00002 0.00191 0.00030 0.00195 2.14360 A12 2.06060 -0.00007 -0.00167 -0.00049 -0.00194 2.05866 A13 2.10829 0.00002 0.00018 0.00003 0.00016 2.10844 A14 2.08779 0.00000 -0.00005 0.00008 0.00005 2.08784 A15 2.08710 -0.00002 -0.00013 -0.00010 -0.00021 2.08690 A16 2.09277 0.00001 -0.00012 0.00008 -0.00003 2.09274 A17 2.09460 0.00003 0.00000 0.00017 0.00016 2.09476 A18 2.09582 -0.00003 0.00012 -0.00025 -0.00013 2.09569 A19 1.91929 0.00000 -0.00048 -0.00005 -0.00048 1.91881 A20 1.69066 -0.00001 0.00137 0.00122 0.00233 1.69299 A21 1.88044 -0.00005 -0.00148 -0.00009 -0.00157 1.87888 A22 2.05984 -0.00004 -0.00258 -0.00041 -0.00325 2.05659 A23 1.97637 0.00004 0.00360 0.00079 0.00415 1.98052 A24 1.91374 -0.00001 -0.00078 0.00017 -0.00056 1.91318 A25 1.94113 -0.00005 -0.00161 -0.00082 -0.00237 1.93876 A26 1.87479 0.00000 0.00024 0.00010 0.00038 1.87517 A27 1.89914 0.00000 -0.00185 -0.00038 -0.00211 1.89702 A28 1.85349 0.00002 0.00028 0.00012 0.00037 1.85386 A29 2.00550 -0.00003 -0.00042 -0.00067 -0.00146 2.00404 A30 1.95075 0.00007 -0.00044 0.00081 0.00048 1.95123 A31 1.92736 0.00002 0.00104 0.00007 0.00116 1.92853 A32 1.78384 -0.00003 0.00033 -0.00047 -0.00002 1.78382 A33 1.87953 0.00000 0.00044 0.00056 0.00112 1.88065 A34 1.91009 -0.00004 -0.00105 -0.00034 -0.00141 1.90867 D1 -0.00434 -0.00001 0.00064 -0.00053 0.00011 -0.00423 D2 3.13420 0.00002 -0.00026 0.00128 0.00101 3.13521 D3 3.14052 -0.00001 0.00062 -0.00086 -0.00023 3.14029 D4 -0.00412 0.00001 -0.00028 0.00095 0.00067 -0.00345 D5 0.00405 0.00000 -0.00047 0.00002 -0.00045 0.00360 D6 -3.13481 -0.00002 -0.00009 -0.00098 -0.00106 -3.13587 D7 -3.14081 0.00000 -0.00046 0.00035 -0.00011 -3.14091 D8 0.00352 -0.00002 -0.00008 -0.00065 -0.00072 0.00280 D9 0.00065 0.00002 -0.00017 0.00111 0.00093 0.00158 D10 3.10979 0.00007 -0.00041 0.00419 0.00376 3.11355 D11 -3.13789 0.00000 0.00073 -0.00070 0.00003 -3.13786 D12 -0.02875 0.00005 0.00050 0.00238 0.00286 -0.02589 D13 0.00326 -0.00002 -0.00045 -0.00116 -0.00161 0.00166 D14 -3.11679 -0.00002 -0.00006 -0.00082 -0.00088 -3.11767 D15 -3.10343 -0.00008 -0.00025 -0.00446 -0.00469 -3.10812 D16 0.05970 -0.00007 0.00014 -0.00412 -0.00396 0.05574 D17 2.96921 -0.00003 -0.01603 -0.00400 -0.02000 2.94921 D18 0.94676 -0.00002 -0.01586 -0.00351 -0.01933 0.92743 D19 -1.18403 -0.00003 -0.01495 -0.00369 -0.01868 -1.20271 D20 -0.20636 0.00002 -0.01624 -0.00078 -0.01702 -0.22337 D21 -2.22881 0.00003 -0.01608 -0.00030 -0.01635 -2.24516 D22 1.92358 0.00002 -0.01517 -0.00047 -0.01570 1.90789 D23 -0.00355 0.00001 0.00063 0.00067 0.00128 -0.00227 D24 3.13469 0.00003 0.00045 0.00138 0.00182 3.13651 D25 3.11750 0.00001 0.00028 0.00035 0.00064 3.11814 D26 -0.02744 0.00002 0.00011 0.00106 0.00117 -0.02627 D27 -0.44740 0.00002 0.01392 0.00668 0.02066 -0.42674 D28 1.64609 0.00004 0.01605 0.00745 0.02349 1.66959 D29 -2.59240 0.00003 0.01492 0.00721 0.02218 -2.57022 D30 2.71549 0.00003 0.01429 0.00701 0.02136 2.73686 D31 -1.47420 0.00004 0.01642 0.00779 0.02419 -1.45001 D32 0.57049 0.00004 0.01530 0.00754 0.02288 0.59338 D33 -0.00011 0.00000 -0.00016 -0.00010 -0.00025 -0.00036 D34 3.13875 0.00001 -0.00054 0.00090 0.00036 3.13911 D35 -3.13835 -0.00002 0.00001 -0.00080 -0.00079 -3.13914 D36 0.00051 0.00000 -0.00037 0.00020 -0.00017 0.00033 D37 0.88410 -0.00004 -0.00234 0.00062 -0.00170 0.88240 D38 -1.06604 0.00002 -0.00124 0.00020 -0.00087 -1.06691 D39 0.83184 -0.00002 -0.01235 -0.00440 -0.01678 0.81505 D40 -1.28375 -0.00003 -0.01379 -0.00518 -0.01896 -1.30271 D41 2.99990 -0.00005 -0.01331 -0.00519 -0.01852 2.98137 D42 -1.15010 0.00000 -0.01197 -0.00481 -0.01678 -1.16688 D43 3.01750 -0.00001 -0.01340 -0.00559 -0.01895 2.99854 D44 1.01796 -0.00004 -0.01293 -0.00560 -0.01852 0.99944 D45 0.81878 -0.00005 0.01543 0.00195 0.01729 0.83608 D46 2.93504 0.00000 0.01489 0.00227 0.01709 2.95213 D47 -1.33683 -0.00006 0.01404 0.00189 0.01593 -1.32090 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.045915 0.001800 NO RMS Displacement 0.012803 0.001200 NO Predicted change in Energy=-4.645624D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.841402 -0.890438 -0.023405 2 6 0 1.622141 -1.392892 0.427210 3 6 0 0.488585 -0.564988 0.511510 4 6 0 0.587488 0.784908 0.134614 5 6 0 1.823465 1.282215 -0.323269 6 6 0 2.940885 0.453607 -0.402361 7 1 0 3.712196 -1.540435 -0.083238 8 1 0 1.547068 -2.441173 0.715665 9 1 0 1.906404 2.326092 -0.621575 10 1 0 3.889790 0.849902 -0.760190 11 16 0 -2.186010 0.915103 0.164000 12 8 0 -1.844402 -0.301774 1.282063 13 8 0 -2.343938 0.336283 -1.171144 14 6 0 -0.558059 1.734075 0.222521 15 1 0 -0.503082 2.296924 1.177209 16 1 0 -0.511853 2.490392 -0.585670 17 6 0 -0.789025 -1.212000 0.974655 18 1 0 -0.653930 -1.748987 1.937928 19 1 0 -1.166612 -1.922082 0.206558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393596 0.000000 3 C 2.434706 1.406228 0.000000 4 C 2.812807 2.428771 1.405009 0.000000 5 C 2.417961 2.785668 2.427122 1.408763 0.000000 6 C 1.399986 2.415953 2.808285 2.436510 1.393368 7 H 1.088283 2.156539 3.420072 3.901088 3.404743 8 H 2.150884 1.089833 2.163824 3.415554 3.875487 9 H 3.402659 3.874480 3.413566 2.164858 1.088827 10 H 2.161193 3.403275 3.897092 3.422002 2.155805 11 S 5.345088 4.460732 3.076507 2.776707 4.055625 12 O 4.899747 3.733394 2.471004 2.900276 4.305736 13 O 5.450679 4.612435 3.415670 3.240297 4.356711 14 C 4.301730 3.817471 2.542572 1.490276 2.484698 15 H 4.773502 4.323634 3.101145 2.136010 2.948541 16 H 4.794838 4.545299 3.397061 2.153145 2.642396 17 C 3.778826 2.479141 1.505130 2.566729 3.838076 18 H 4.098935 2.754917 2.177582 3.348683 4.520916 19 H 4.145038 2.847081 2.162031 3.226428 4.414612 6 7 8 9 10 6 C 0.000000 7 H 2.161705 0.000000 8 H 3.401831 2.477368 0.000000 9 H 2.150443 4.301247 4.964287 0.000000 10 H 1.088813 2.490686 4.300892 2.476322 0.000000 11 S 5.178686 6.393718 5.050227 4.399531 6.146034 12 O 5.129020 5.854410 4.049679 4.959643 6.195007 13 O 5.341736 6.432913 5.139479 4.725121 6.268338 14 C 3.777921 5.389897 4.701856 2.671435 4.640135 15 H 4.213522 5.838033 5.183214 3.007008 5.014451 16 H 4.012916 5.860256 5.500269 2.424098 4.700652 17 C 4.310760 4.635516 2.652409 4.725609 5.399300 18 H 4.821935 4.815772 2.611022 5.450929 5.888926 19 H 4.783953 4.902286 2.809396 5.308127 5.846854 11 12 13 14 15 11 S 0.000000 12 O 1.687468 0.000000 13 O 1.463756 2.583578 0.000000 14 C 1.823284 2.630966 2.661858 0.000000 15 H 2.401722 2.926323 3.570382 1.109617 0.000000 16 H 2.417921 3.613904 2.887819 1.107847 1.773485 17 C 2.670823 1.427176 3.069102 3.049329 3.526378 18 H 3.548445 1.985399 4.107408 3.883752 4.119568 19 H 3.015063 2.059492 2.895579 3.706491 4.379778 16 17 18 19 16 H 0.000000 17 C 4.027300 0.000000 18 H 4.935693 1.111080 0.000000 19 H 4.530592 1.112097 1.813958 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.056488 0.526880 0.275361 2 6 0 1.916314 1.319726 0.159134 3 6 0 0.661424 0.742798 -0.105221 4 6 0 0.557015 -0.650629 -0.251883 5 6 0 1.714810 -1.443693 -0.128714 6 6 0 2.953683 -0.862015 0.132661 7 1 0 4.022544 0.984769 0.478916 8 1 0 1.999282 2.400009 0.276777 9 1 0 1.640728 -2.524645 -0.236411 10 1 0 3.840493 -1.486533 0.227838 11 16 0 -2.199831 -0.386465 -0.051567 12 8 0 -1.714051 1.100719 -0.683904 13 8 0 -2.205380 -0.329179 1.411058 14 6 0 -0.729430 -1.336014 -0.562097 15 1 0 -0.806647 -1.506047 -1.655887 16 1 0 -0.771645 -2.337152 -0.089590 17 6 0 -0.513475 1.680952 -0.175202 18 1 0 -0.334500 2.513791 -0.888537 19 1 0 -0.738496 2.098903 0.830504 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1428612 0.7386085 0.6172269 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 343.1879523080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001231 0.000850 0.000180 Ang= 0.17 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) = -0.780055807620E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 0.000005873 0.000026851 0.000001537 2 6 0.000002528 -0.000033321 0.000012722 3 6 -0.000069911 0.000240211 -0.000155200 4 6 0.000104861 -0.000032809 0.000031833 5 6 -0.000017878 -0.000007923 0.000044605 6 6 -0.000006899 -0.000035387 -0.000004599 7 1 -0.000017983 -0.000004202 -0.000008164 8 1 0.000008815 -0.000005749 -0.000024042 9 1 0.000006194 -0.000001101 0.000008799 10 1 -0.000008378 0.000004423 0.000013803 11 16 0.000038829 0.000196182 0.000112404 12 8 0.000034077 -0.000035444 -0.000113689 13 8 0.000007737 -0.000066870 0.000002658 14 6 -0.000075881 -0.000043215 -0.000052639 15 1 -0.000019373 0.000031490 -0.000024441 16 1 0.000015304 -0.000023026 -0.000006043 17 6 -0.000054427 -0.000238541 0.000108546 18 1 -0.000021282 0.000004771 0.000029806 19 1 0.000067794 0.000023661 0.000022104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240211 RMS 0.000068992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131910 RMS 0.000034733 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 25 27 28 29 30 31 DE= -5.82D-06 DEPred=-4.65D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 3.8851D-01 2.6702D-01 Trust test= 1.25D+00 RLast= 8.90D-02 DXMaxT set to 2.67D-01 ITU= 1 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00353 0.01150 0.01607 0.01802 Eigenvalues --- 0.02079 0.02112 0.02114 0.02115 0.02129 Eigenvalues --- 0.02218 0.04147 0.04777 0.05760 0.06647 Eigenvalues --- 0.07570 0.10021 0.10549 0.11289 0.12294 Eigenvalues --- 0.12659 0.15566 0.16002 0.16011 0.16017 Eigenvalues --- 0.16194 0.20497 0.21626 0.22002 0.22601 Eigenvalues --- 0.24084 0.25177 0.29320 0.31165 0.32438 Eigenvalues --- 0.33066 0.33517 0.34892 0.34895 0.34960 Eigenvalues --- 0.35066 0.35167 0.36771 0.39325 0.44289 Eigenvalues --- 0.44613 0.46715 0.47053 0.47867 0.50033 Eigenvalues --- 0.57143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.62488992D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58320 -0.69435 0.05124 0.04683 0.01308 Iteration 1 RMS(Cart)= 0.00735292 RMS(Int)= 0.00003201 Iteration 2 RMS(Cart)= 0.00003867 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63352 -0.00002 0.00005 -0.00018 -0.00012 2.63339 R2 2.64559 -0.00004 0.00015 -0.00021 -0.00006 2.64553 R3 2.05656 -0.00001 0.00000 -0.00004 -0.00004 2.05652 R4 2.65739 0.00002 0.00024 -0.00016 0.00008 2.65747 R5 2.05949 0.00000 0.00014 -0.00010 0.00004 2.05952 R6 2.65508 -0.00005 -0.00016 -0.00019 -0.00036 2.65472 R7 2.84428 0.00008 -0.00019 0.00015 -0.00003 2.84425 R8 2.66218 -0.00004 0.00004 0.00003 0.00007 2.66225 R9 2.81621 0.00001 -0.00008 0.00016 0.00007 2.81629 R10 2.63308 -0.00001 -0.00005 -0.00005 -0.00010 2.63298 R11 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R12 2.05756 -0.00001 -0.00004 0.00000 -0.00003 2.05752 R13 3.18885 0.00003 0.00035 0.00016 0.00052 3.18937 R14 2.76610 0.00002 0.00010 0.00002 0.00012 2.76622 R15 3.44551 -0.00007 -0.00060 -0.00007 -0.00068 3.44483 R16 2.69697 0.00001 -0.00046 0.00026 -0.00019 2.69678 R17 2.09687 -0.00001 -0.00010 0.00002 -0.00007 2.09680 R18 2.09353 -0.00001 0.00041 0.00010 0.00051 2.09404 R19 2.09964 0.00002 0.00030 -0.00006 0.00024 2.09988 R20 2.10156 -0.00005 0.00022 -0.00014 0.00008 2.10164 A1 2.08959 0.00000 -0.00007 -0.00002 -0.00010 2.08949 A2 2.09728 -0.00001 -0.00004 0.00000 -0.00004 2.09724 A3 2.09631 0.00001 0.00012 0.00002 0.00014 2.09645 A4 2.10874 0.00000 0.00001 0.00012 0.00012 2.10887 A5 2.08593 -0.00001 -0.00010 -0.00004 -0.00014 2.08579 A6 2.08852 0.00002 0.00009 -0.00008 0.00001 2.08853 A7 2.08613 -0.00001 0.00000 -0.00001 -0.00002 2.08611 A8 2.03712 -0.00011 0.00023 -0.00034 -0.00012 2.03700 A9 2.15953 0.00011 -0.00018 0.00035 0.00018 2.15971 A10 2.08072 0.00001 0.00000 -0.00009 -0.00008 2.08064 A11 2.14360 -0.00002 0.00086 0.00029 0.00114 2.14474 A12 2.05866 0.00001 -0.00088 -0.00018 -0.00105 2.05761 A13 2.10844 0.00000 0.00007 0.00006 0.00013 2.10857 A14 2.08784 0.00000 0.00003 -0.00002 0.00000 2.08784 A15 2.08690 -0.00001 -0.00009 -0.00004 -0.00013 2.08676 A16 2.09274 0.00000 0.00000 -0.00005 -0.00005 2.09269 A17 2.09476 0.00000 0.00008 0.00000 0.00008 2.09484 A18 2.09569 -0.00001 -0.00007 0.00005 -0.00002 2.09566 A19 1.91881 -0.00010 -0.00053 -0.00088 -0.00140 1.91741 A20 1.69299 0.00004 0.00147 0.00086 0.00231 1.69531 A21 1.87888 0.00001 -0.00072 -0.00022 -0.00093 1.87795 A22 2.05659 0.00006 -0.00078 0.00025 -0.00050 2.05608 A23 1.98052 0.00000 0.00178 0.00087 0.00262 1.98314 A24 1.91318 0.00002 -0.00017 0.00022 0.00005 1.91323 A25 1.93876 -0.00001 -0.00110 -0.00050 -0.00159 1.93717 A26 1.87517 -0.00003 0.00034 -0.00026 0.00008 1.87525 A27 1.89702 0.00003 -0.00100 -0.00025 -0.00124 1.89578 A28 1.85386 -0.00001 0.00010 -0.00014 -0.00004 1.85382 A29 2.00404 -0.00013 -0.00068 -0.00036 -0.00101 2.00303 A30 1.95123 0.00007 0.00037 -0.00014 0.00023 1.95146 A31 1.92853 -0.00003 0.00021 0.00005 0.00026 1.92878 A32 1.78382 0.00003 0.00016 -0.00019 -0.00004 1.78378 A33 1.88065 0.00008 0.00036 0.00057 0.00092 1.88157 A34 1.90867 0.00000 -0.00045 0.00009 -0.00035 1.90832 D1 -0.00423 0.00001 -0.00001 0.00062 0.00060 -0.00362 D2 3.13521 0.00000 0.00071 -0.00057 0.00014 3.13535 D3 3.14029 0.00001 -0.00025 0.00081 0.00057 3.14086 D4 -0.00345 0.00000 0.00048 -0.00038 0.00010 -0.00335 D5 0.00360 -0.00001 -0.00010 -0.00079 -0.00089 0.00271 D6 -3.13587 -0.00001 -0.00060 -0.00022 -0.00082 -3.13669 D7 -3.14091 -0.00001 0.00013 -0.00098 -0.00085 3.14142 D8 0.00280 -0.00001 -0.00036 -0.00042 -0.00078 0.00202 D9 0.00158 0.00000 0.00042 0.00021 0.00063 0.00221 D10 3.11355 0.00001 0.00208 0.00005 0.00213 3.11568 D11 -3.13786 0.00001 -0.00031 0.00140 0.00109 -3.13677 D12 -0.02589 0.00002 0.00136 0.00124 0.00260 -0.02329 D13 0.00166 -0.00001 -0.00070 -0.00085 -0.00155 0.00011 D14 -3.11767 -0.00001 0.00004 -0.00213 -0.00209 -3.11976 D15 -3.10812 -0.00001 -0.00249 -0.00067 -0.00316 -3.11128 D16 0.05574 -0.00002 -0.00176 -0.00195 -0.00370 0.05204 D17 2.94921 0.00002 -0.00821 -0.00075 -0.00896 2.94025 D18 0.92743 0.00003 -0.00823 -0.00018 -0.00840 0.91902 D19 -1.20271 0.00000 -0.00806 -0.00023 -0.00829 -1.21100 D20 -0.22337 0.00002 -0.00647 -0.00093 -0.00739 -0.23077 D21 -2.24516 0.00003 -0.00648 -0.00035 -0.00683 -2.25199 D22 1.90789 0.00001 -0.00632 -0.00040 -0.00672 1.90117 D23 -0.00227 0.00001 0.00059 0.00069 0.00128 -0.00099 D24 3.13651 0.00001 0.00095 0.00007 0.00102 3.13753 D25 3.11814 0.00001 -0.00009 0.00191 0.00182 3.11996 D26 -0.02627 0.00001 0.00027 0.00129 0.00156 -0.02471 D27 -0.42674 0.00004 0.00900 0.00436 0.01337 -0.41337 D28 1.66959 0.00002 0.01049 0.00476 0.01525 1.68484 D29 -2.57022 0.00002 0.00985 0.00443 0.01428 -2.55593 D30 2.73686 0.00004 0.00972 0.00310 0.01282 2.74968 D31 -1.45001 0.00002 0.01121 0.00350 0.01471 -1.43530 D32 0.59338 0.00001 0.01057 0.00317 0.01374 0.60711 D33 -0.00036 0.00000 -0.00019 0.00013 -0.00005 -0.00042 D34 3.13911 0.00000 0.00030 -0.00043 -0.00013 3.13898 D35 -3.13914 0.00000 -0.00055 0.00075 0.00020 -3.13894 D36 0.00033 0.00000 -0.00005 0.00018 0.00013 0.00046 D37 0.88240 0.00001 0.00064 0.00122 0.00185 0.88426 D38 -1.06691 0.00001 0.00093 0.00132 0.00224 -1.06467 D39 0.81505 -0.00006 -0.00790 -0.00375 -0.01165 0.80340 D40 -1.30271 -0.00006 -0.00903 -0.00440 -0.01343 -1.31614 D41 2.98137 -0.00006 -0.00883 -0.00397 -0.01281 2.96857 D42 -1.16688 0.00003 -0.00772 -0.00308 -0.01080 -1.17768 D43 2.99854 0.00002 -0.00886 -0.00373 -0.01258 2.98596 D44 0.99944 0.00003 -0.00865 -0.00330 -0.01196 0.98748 D45 0.83608 -0.00005 0.00586 0.00081 0.00667 0.84274 D46 2.95213 -0.00002 0.00607 0.00032 0.00638 2.95851 D47 -1.32090 0.00002 0.00578 0.00055 0.00633 -1.31457 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.026968 0.001800 NO RMS Displacement 0.007352 0.001200 NO Predicted change in Energy=-1.438015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.842733 -0.890134 -0.021438 2 6 0 1.622758 -1.393379 0.426150 3 6 0 0.488724 -0.565939 0.509282 4 6 0 0.587717 0.784084 0.133579 5 6 0 1.824786 1.282542 -0.320209 6 6 0 2.942704 0.454558 -0.397846 7 1 0 3.713619 -1.540017 -0.080827 8 1 0 1.547388 -2.442169 0.712749 9 1 0 1.908151 2.326894 -0.616724 10 1 0 3.892317 0.851852 -0.752623 11 16 0 -2.187553 0.917338 0.174947 12 8 0 -1.840268 -0.302155 1.288815 13 8 0 -2.358201 0.338740 -1.158795 14 6 0 -0.558053 1.733416 0.217335 15 1 0 -0.497963 2.307204 1.165132 16 1 0 -0.515130 2.480506 -0.599941 17 6 0 -0.788798 -1.213479 0.971880 18 1 0 -0.652165 -1.757289 1.931247 19 1 0 -1.170253 -1.917839 0.200369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393531 0.000000 3 C 2.434774 1.406272 0.000000 4 C 2.812852 2.428632 1.404818 0.000000 5 C 2.417851 2.785394 2.426932 1.408801 0.000000 6 C 1.399955 2.415801 2.808258 2.436588 1.393315 7 H 1.088264 2.156439 3.420089 3.901113 3.404679 8 H 2.150758 1.089853 2.163887 3.415423 3.875232 9 H 3.402511 3.874205 3.413377 2.164893 1.088825 10 H 2.161197 3.403155 3.897047 3.422035 2.155728 11 S 5.348766 4.463293 3.078043 2.778775 4.059238 12 O 4.898263 3.731958 2.470113 2.899930 4.304978 13 O 5.463830 4.621723 3.421390 3.247615 4.369367 14 C 4.301787 3.817903 2.543227 1.490314 2.483980 15 H 4.774010 4.328726 3.107835 2.136047 2.941314 16 H 4.792820 4.542071 3.393954 2.152248 2.643591 17 C 3.778790 2.479070 1.505114 2.566671 3.838025 18 H 4.096249 2.751913 2.177827 3.350746 4.521606 19 H 4.148426 2.850780 2.162237 3.224176 4.414034 6 7 8 9 10 6 C 0.000000 7 H 2.161745 0.000000 8 H 3.401669 2.477136 0.000000 9 H 2.150314 4.301151 4.964031 0.000000 10 H 1.088794 2.490839 4.300765 2.476112 0.000000 11 S 5.182836 6.397487 5.052256 4.403224 6.150568 12 O 5.127793 5.852682 4.048175 4.959195 6.193684 13 O 5.356497 6.446608 5.146820 4.737970 6.284683 14 C 3.777463 5.389939 4.702534 2.670212 4.639371 15 H 4.208728 5.838746 5.190824 2.994125 5.007034 16 H 4.012720 5.858021 5.496350 2.428203 4.701214 17 C 4.310755 4.635362 2.652280 4.725615 5.399290 18 H 4.820792 4.812040 2.606114 5.452333 5.887537 19 H 4.785660 4.906529 2.814787 5.306785 5.848845 11 12 13 14 15 11 S 0.000000 12 O 1.687741 0.000000 13 O 1.463818 2.582595 0.000000 14 C 1.822924 2.633570 2.660712 0.000000 15 H 2.401439 2.936977 3.568750 1.109578 0.000000 16 H 2.416805 3.614774 2.880346 1.108118 1.773644 17 C 2.670580 1.427077 3.067929 3.050700 3.537957 18 H 3.549033 1.985378 4.105150 3.889907 4.138939 19 H 3.012270 2.060114 2.889757 3.702261 4.385628 16 17 18 19 16 H 0.000000 17 C 4.023809 0.000000 18 H 4.938077 1.111208 0.000000 19 H 4.518309 1.112142 1.813872 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058664 0.527581 0.273044 2 6 0 1.917730 1.319594 0.159401 3 6 0 0.662455 0.741885 -0.101635 4 6 0 0.558348 -0.651527 -0.246821 5 6 0 1.717176 -1.443727 -0.127407 6 6 0 2.956411 -0.861322 0.130327 7 1 0 4.024797 0.986163 0.474555 8 1 0 2.000348 2.399936 0.276933 9 1 0 1.643586 -2.524727 -0.234938 10 1 0 3.843876 -1.485298 0.222709 11 16 0 -2.201178 -0.385924 -0.056917 12 8 0 -1.710107 1.100327 -0.688088 13 8 0 -2.218261 -0.323931 1.405488 14 6 0 -0.728205 -1.339501 -0.550973 15 1 0 -0.802639 -1.524854 -1.642425 16 1 0 -0.771127 -2.334215 -0.064530 17 6 0 -0.512568 1.679847 -0.171747 18 1 0 -0.331591 2.516050 -0.880828 19 1 0 -0.741527 2.093576 0.834864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1467066 0.7375027 0.6161298 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 343.1432222059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000748 0.000489 0.000101 Ang= 0.10 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) = -0.780076036044E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 0.000011578 -0.000013710 -0.000000210 2 6 -0.000009618 -0.000085335 -0.000021617 3 6 -0.000038447 0.000136731 -0.000027421 4 6 0.000035066 -0.000000922 0.000025158 5 6 0.000031119 0.000010717 -0.000008131 6 6 0.000007441 0.000009188 -0.000014295 7 1 0.000001453 -0.000000056 -0.000001032 8 1 0.000003262 0.000004731 0.000001952 9 1 0.000001876 0.000006572 0.000007475 10 1 0.000004802 0.000003409 0.000009209 11 16 0.000021244 -0.000030776 0.000185384 12 8 0.000019663 0.000116143 -0.000140948 13 8 -0.000017229 -0.000065026 -0.000050221 14 6 -0.000036431 0.000053349 -0.000059476 15 1 -0.000014521 0.000024968 -0.000004031 16 1 0.000012499 -0.000005856 0.000027172 17 6 -0.000069435 -0.000272426 0.000058629 18 1 -0.000023519 0.000045888 -0.000019125 19 1 0.000059196 0.000062411 0.000031528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272426 RMS 0.000061079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114023 RMS 0.000029796 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 25 28 29 30 31 32 DE= -2.02D-06 DEPred=-1.44D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 4.4907D-01 1.5482D-01 Trust test= 1.41D+00 RLast= 5.16D-02 DXMaxT set to 2.67D-01 ITU= 1 1 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00302 0.01131 0.01611 0.01823 Eigenvalues --- 0.02081 0.02112 0.02114 0.02120 0.02133 Eigenvalues --- 0.02232 0.04032 0.04820 0.05752 0.06647 Eigenvalues --- 0.07627 0.10017 0.10404 0.11308 0.12182 Eigenvalues --- 0.12622 0.15606 0.16001 0.16011 0.16023 Eigenvalues --- 0.16176 0.19579 0.21728 0.22002 0.22697 Eigenvalues --- 0.23414 0.24771 0.29465 0.30912 0.32431 Eigenvalues --- 0.33102 0.33542 0.34892 0.34919 0.34964 Eigenvalues --- 0.35072 0.35914 0.36918 0.39194 0.44387 Eigenvalues --- 0.44789 0.46797 0.47394 0.47745 0.50752 Eigenvalues --- 0.56367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.85583540D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41206 -0.38286 -0.09470 0.06109 0.00442 Iteration 1 RMS(Cart)= 0.00349012 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63339 0.00002 -0.00003 0.00004 0.00001 2.63340 R2 2.64553 0.00003 -0.00003 0.00016 0.00013 2.64566 R3 2.05652 0.00000 -0.00002 0.00002 0.00001 2.05653 R4 2.65747 0.00005 0.00006 0.00015 0.00020 2.65767 R5 2.05952 0.00000 0.00002 -0.00001 0.00001 2.05953 R6 2.65472 0.00003 -0.00011 0.00000 -0.00011 2.65462 R7 2.84425 0.00006 0.00006 0.00007 0.00014 2.84439 R8 2.66225 0.00004 0.00000 0.00017 0.00017 2.66242 R9 2.81629 0.00006 0.00003 0.00014 0.00017 2.81645 R10 2.63298 0.00002 -0.00003 0.00001 -0.00001 2.63297 R11 2.05758 0.00000 0.00000 0.00002 0.00002 2.05760 R12 2.05752 0.00000 -0.00002 0.00002 0.00001 2.05753 R13 3.18937 -0.00011 0.00022 -0.00046 -0.00023 3.18914 R14 2.76622 0.00007 0.00010 0.00010 0.00020 2.76642 R15 3.44483 0.00002 -0.00044 0.00039 -0.00005 3.44478 R16 2.69678 0.00001 -0.00007 0.00001 -0.00007 2.69672 R17 2.09680 0.00001 -0.00001 -0.00002 -0.00003 2.09677 R18 2.09404 -0.00002 0.00016 0.00000 0.00016 2.09420 R19 2.09988 -0.00004 0.00008 -0.00014 -0.00006 2.09982 R20 2.10164 -0.00008 -0.00002 -0.00017 -0.00020 2.10145 A1 2.08949 0.00000 -0.00004 0.00000 -0.00004 2.08945 A2 2.09724 0.00000 -0.00004 0.00006 0.00003 2.09726 A3 2.09645 0.00000 0.00008 -0.00006 0.00001 2.09647 A4 2.10887 -0.00001 0.00004 -0.00004 0.00000 2.10886 A5 2.08579 0.00000 -0.00008 0.00008 0.00000 2.08579 A6 2.08853 0.00001 0.00005 -0.00004 0.00001 2.08853 A7 2.08611 0.00001 -0.00001 0.00007 0.00006 2.08617 A8 2.03700 -0.00007 -0.00017 -0.00018 -0.00034 2.03666 A9 2.15971 0.00006 0.00019 0.00010 0.00029 2.16000 A10 2.08064 -0.00001 -0.00003 -0.00006 -0.00009 2.08055 A11 2.14474 -0.00002 0.00040 0.00012 0.00051 2.14525 A12 2.05761 0.00003 -0.00036 -0.00006 -0.00041 2.05720 A13 2.10857 0.00000 0.00005 0.00002 0.00007 2.10865 A14 2.08784 0.00000 0.00001 -0.00006 -0.00005 2.08779 A15 2.08676 0.00000 -0.00006 0.00004 -0.00002 2.08674 A16 2.09269 0.00001 -0.00001 0.00001 0.00000 2.09268 A17 2.09484 0.00000 0.00004 -0.00004 0.00000 2.09483 A18 2.09566 0.00000 -0.00003 0.00004 0.00000 2.09567 A19 1.91741 -0.00006 -0.00086 0.00016 -0.00070 1.91671 A20 1.69531 0.00005 0.00103 0.00011 0.00113 1.69644 A21 1.87795 0.00004 -0.00015 -0.00018 -0.00032 1.87762 A22 2.05608 0.00006 -0.00018 0.00005 -0.00013 2.05595 A23 1.98314 -0.00004 0.00095 0.00002 0.00096 1.98410 A24 1.91323 0.00003 0.00001 0.00015 0.00016 1.91338 A25 1.93717 0.00001 -0.00056 -0.00010 -0.00066 1.93651 A26 1.87525 -0.00001 0.00000 -0.00004 -0.00003 1.87522 A27 1.89578 0.00004 -0.00035 0.00002 -0.00033 1.89545 A28 1.85382 -0.00002 -0.00010 -0.00004 -0.00014 1.85368 A29 2.00303 -0.00009 -0.00051 -0.00033 -0.00083 2.00220 A30 1.95146 0.00004 0.00022 0.00006 0.00028 1.95173 A31 1.92878 -0.00002 -0.00003 -0.00002 -0.00005 1.92874 A32 1.78378 0.00001 -0.00005 -0.00006 -0.00011 1.78367 A33 1.88157 0.00004 0.00043 0.00011 0.00054 1.88211 A34 1.90832 0.00002 -0.00006 0.00027 0.00022 1.90853 D1 -0.00362 0.00000 0.00018 -0.00012 0.00006 -0.00356 D2 3.13535 0.00000 0.00014 0.00037 0.00050 3.13586 D3 3.14086 0.00000 0.00013 -0.00030 -0.00018 3.14068 D4 -0.00335 0.00000 0.00008 0.00019 0.00027 -0.00308 D5 0.00271 0.00000 -0.00029 -0.00029 -0.00058 0.00214 D6 -3.13669 -0.00001 -0.00033 -0.00040 -0.00073 -3.13742 D7 3.14142 0.00000 -0.00023 -0.00011 -0.00034 3.14108 D8 0.00202 0.00000 -0.00027 -0.00022 -0.00050 0.00152 D9 0.00221 0.00001 0.00025 0.00059 0.00084 0.00305 D10 3.11568 0.00000 0.00082 0.00057 0.00139 3.11707 D11 -3.13677 0.00000 0.00029 0.00010 0.00040 -3.13637 D12 -0.02329 0.00000 0.00086 0.00008 0.00094 -0.02234 D13 0.00011 -0.00001 -0.00056 -0.00065 -0.00122 -0.00111 D14 -3.11976 -0.00001 -0.00071 -0.00099 -0.00171 -3.12147 D15 -3.11128 0.00000 -0.00117 -0.00062 -0.00179 -3.11307 D16 0.05204 0.00000 -0.00132 -0.00096 -0.00228 0.04975 D17 2.94025 0.00002 -0.00346 -0.00016 -0.00362 2.93663 D18 0.91902 0.00004 -0.00322 0.00010 -0.00312 0.91591 D19 -1.21100 0.00000 -0.00328 -0.00027 -0.00355 -1.21455 D20 -0.23077 0.00002 -0.00287 -0.00018 -0.00305 -0.23381 D21 -2.25199 0.00003 -0.00263 0.00008 -0.00255 -2.25454 D22 1.90117 0.00000 -0.00269 -0.00030 -0.00298 1.89819 D23 -0.00099 0.00000 0.00046 0.00025 0.00071 -0.00028 D24 3.13753 0.00001 0.00039 0.00050 0.00088 3.13841 D25 3.11996 0.00000 0.00061 0.00058 0.00119 3.12115 D26 -0.02471 0.00001 0.00054 0.00082 0.00136 -0.02335 D27 -0.41337 0.00003 0.00510 0.00158 0.00668 -0.40669 D28 1.68484 0.00001 0.00574 0.00165 0.00739 1.69223 D29 -2.55593 0.00000 0.00529 0.00162 0.00692 -2.54902 D30 2.74968 0.00003 0.00495 0.00124 0.00619 2.75587 D31 -1.43530 0.00001 0.00559 0.00131 0.00690 -1.42840 D32 0.60711 0.00000 0.00514 0.00129 0.00643 0.61354 D33 -0.00042 0.00000 -0.00004 0.00022 0.00019 -0.00023 D34 3.13898 0.00001 0.00001 0.00034 0.00034 3.13932 D35 -3.13894 0.00000 0.00004 -0.00002 0.00002 -3.13892 D36 0.00046 0.00000 0.00008 0.00009 0.00018 0.00063 D37 0.88426 0.00001 0.00098 -0.00043 0.00055 0.88480 D38 -1.06467 -0.00003 0.00093 -0.00033 0.00060 -1.06406 D39 0.80340 -0.00003 -0.00451 -0.00095 -0.00546 0.79794 D40 -1.31614 -0.00002 -0.00512 -0.00112 -0.00624 -1.32238 D41 2.96857 -0.00002 -0.00483 -0.00106 -0.00589 2.96268 D42 -1.17768 0.00001 -0.00394 -0.00112 -0.00506 -1.18275 D43 2.98596 0.00001 -0.00456 -0.00129 -0.00585 2.98012 D44 0.98748 0.00002 -0.00427 -0.00123 -0.00550 0.98199 D45 0.84274 -0.00001 0.00242 0.00082 0.00324 0.84599 D46 2.95851 0.00000 0.00239 0.00068 0.00306 2.96158 D47 -1.31457 0.00004 0.00247 0.00100 0.00347 -1.31110 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.012949 0.001800 NO RMS Displacement 0.003490 0.001200 NO Predicted change in Energy=-3.957405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.843234 -0.890177 -0.020887 2 6 0 1.622822 -1.393786 0.425112 3 6 0 0.488725 -0.566248 0.508217 4 6 0 0.587846 0.783890 0.133168 5 6 0 1.825563 1.282830 -0.318594 6 6 0 2.943637 0.455012 -0.395648 7 1 0 3.714157 -1.540030 -0.080123 8 1 0 1.547201 -2.442792 0.710874 9 1 0 1.909281 2.327525 -0.613834 10 1 0 3.893747 0.852804 -0.748541 11 16 0 -2.188204 0.918028 0.179998 12 8 0 -1.838123 -0.302153 1.292050 13 8 0 -2.364722 0.339068 -1.152938 14 6 0 -0.558142 1.733291 0.214711 15 1 0 -0.495949 2.312373 1.159130 16 1 0 -0.516765 2.475942 -0.606794 17 6 0 -0.788646 -1.214226 0.970852 18 1 0 -0.651344 -1.760800 1.928514 19 1 0 -1.171803 -1.915820 0.197815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393535 0.000000 3 C 2.434869 1.406379 0.000000 4 C 2.813006 2.428719 1.404762 0.000000 5 C 2.417901 2.785404 2.426899 1.408891 0.000000 6 C 1.400021 2.415833 2.808297 2.436710 1.393309 7 H 1.088267 2.156463 3.420205 3.901271 3.404732 8 H 2.150764 1.089859 2.163991 3.415491 3.875248 9 H 3.402566 3.874225 3.413340 2.164950 1.088835 10 H 2.161260 3.403194 3.897091 3.422154 2.155728 11 S 5.350264 4.464133 3.078434 2.779684 4.061034 12 O 4.897415 3.731137 2.469487 2.899624 4.304526 13 O 5.469496 4.625314 3.423623 3.251091 4.375535 14 C 4.302029 3.818309 2.543611 1.490403 2.483824 15 H 4.774820 4.331695 3.111226 2.136228 2.938204 16 H 4.792039 4.540645 3.392518 2.151918 2.644443 17 C 3.778770 2.478962 1.505186 2.566888 3.838235 18 H 4.095146 2.750773 2.178063 3.351761 4.521974 19 H 4.149734 2.852037 2.162186 3.223194 4.413870 6 7 8 9 10 6 C 0.000000 7 H 2.161816 0.000000 8 H 3.401718 2.477166 0.000000 9 H 2.150303 4.301210 4.964058 0.000000 10 H 1.088798 2.490922 4.300828 2.476096 0.000000 11 S 5.184741 6.399029 5.052741 4.405251 6.152769 12 O 5.127070 5.851753 4.047285 4.958894 6.192921 13 O 5.363357 6.452497 5.149338 4.744649 6.292527 14 C 3.777432 5.390186 4.703011 2.669790 4.639227 15 H 4.206884 5.839670 5.194900 2.988104 5.003897 16 H 4.012870 5.857143 5.494556 2.430592 4.701839 17 C 4.310871 4.635292 2.652007 4.725890 5.399419 18 H 4.820315 4.810505 2.604105 5.452956 5.886884 19 H 4.786427 4.908266 2.816720 5.306395 5.849843 11 12 13 14 15 11 S 0.000000 12 O 1.687619 0.000000 13 O 1.463924 2.581945 0.000000 14 C 1.822899 2.634775 2.660461 0.000000 15 H 2.401379 2.941911 3.568179 1.109563 0.000000 16 H 2.416577 3.615164 2.877403 1.108203 1.773605 17 C 2.670341 1.427042 3.067120 3.051678 3.543730 18 H 3.548994 1.985240 4.103712 3.892875 4.148112 19 H 3.010661 2.060402 2.886539 3.700389 4.388453 16 17 18 19 16 H 0.000000 17 C 4.022466 0.000000 18 H 4.939219 1.111175 0.000000 19 H 4.512654 1.112039 1.813899 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059510 0.528246 0.272175 2 6 0 1.918045 1.319680 0.159787 3 6 0 0.662732 0.741313 -0.100180 4 6 0 0.558978 -0.652155 -0.244542 5 6 0 1.718510 -1.443741 -0.126860 6 6 0 2.957806 -0.860736 0.129188 7 1 0 4.025636 0.987289 0.472690 8 1 0 2.000277 2.400087 0.277046 9 1 0 1.645371 -2.524763 -0.234583 10 1 0 3.845779 -1.484238 0.219906 11 16 0 -2.201690 -0.385699 -0.059188 12 8 0 -1.708258 1.099600 -0.690432 13 8 0 -2.224002 -0.320776 1.403125 14 6 0 -0.727657 -1.341597 -0.545446 15 1 0 -0.801090 -1.534497 -1.635642 16 1 0 -0.770784 -2.333084 -0.052286 17 6 0 -0.512320 1.679322 -0.170718 18 1 0 -0.330627 2.516654 -0.878229 19 1 0 -0.743057 2.091163 0.836147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1483397 0.7370109 0.6156549 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 343.1213430956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000465 0.000219 0.000015 Ang= 0.06 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) = -0.780081300209E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 -0.000026555 0.000008861 0.000000826 2 6 0.000009988 -0.000009445 -0.000006317 3 6 0.000024489 0.000041320 0.000005228 4 6 0.000007318 -0.000004485 0.000014170 5 6 0.000029952 -0.000015657 0.000003132 6 6 -0.000022270 -0.000007147 0.000007021 7 1 -0.000003179 0.000004878 -0.000004443 8 1 -0.000001387 0.000011003 -0.000005524 9 1 -0.000001930 -0.000001894 -0.000000233 10 1 -0.000001318 -0.000003308 0.000000994 11 16 0.000006988 -0.000063289 0.000110980 12 8 -0.000006624 0.000128293 -0.000092839 13 8 -0.000009061 -0.000030867 -0.000019604 14 6 -0.000000966 0.000029579 -0.000043020 15 1 -0.000008528 0.000009664 0.000000699 16 1 0.000005154 -0.000006786 0.000028626 17 6 -0.000020239 -0.000158308 0.000007449 18 1 -0.000006234 0.000034774 -0.000021652 19 1 0.000024401 0.000032816 0.000014508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158308 RMS 0.000037795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110773 RMS 0.000017680 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 25 28 29 30 31 32 33 DE= -5.26D-07 DEPred=-3.96D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.43D-02 DXMaxT set to 2.67D-01 ITU= 0 1 1 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00038 0.00307 0.01102 0.01618 0.01818 Eigenvalues --- 0.02079 0.02111 0.02114 0.02120 0.02136 Eigenvalues --- 0.02273 0.04022 0.04810 0.05881 0.06644 Eigenvalues --- 0.07192 0.10000 0.10209 0.11202 0.11904 Eigenvalues --- 0.12596 0.15507 0.15998 0.16007 0.16014 Eigenvalues --- 0.16211 0.18170 0.21215 0.22002 0.22554 Eigenvalues --- 0.22860 0.24443 0.29815 0.30099 0.32432 Eigenvalues --- 0.33084 0.33367 0.33795 0.34899 0.34922 Eigenvalues --- 0.34975 0.35115 0.36933 0.39223 0.44534 Eigenvalues --- 0.44807 0.46702 0.47187 0.49221 0.50196 Eigenvalues --- 0.56128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-6.24525948D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46435 -0.45753 -0.10651 0.10770 -0.00802 Iteration 1 RMS(Cart)= 0.00118450 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63340 -0.00003 -0.00001 -0.00009 -0.00010 2.63330 R2 2.64566 -0.00002 0.00004 -0.00005 -0.00001 2.64565 R3 2.05653 -0.00001 0.00000 -0.00002 -0.00002 2.05651 R4 2.65767 -0.00001 0.00006 -0.00003 0.00003 2.65770 R5 2.05953 -0.00001 -0.00002 -0.00002 -0.00004 2.05950 R6 2.65462 0.00000 -0.00004 -0.00005 -0.00009 2.65453 R7 2.84439 0.00002 0.00012 -0.00001 0.00011 2.84450 R8 2.66242 0.00000 0.00008 -0.00003 0.00004 2.66246 R9 2.81645 0.00002 0.00008 -0.00002 0.00007 2.81652 R10 2.63297 -0.00002 0.00000 -0.00009 -0.00010 2.63288 R11 2.05760 0.00000 0.00001 -0.00001 0.00000 2.05760 R12 2.05753 0.00000 0.00001 -0.00002 -0.00001 2.05752 R13 3.18914 -0.00011 -0.00026 -0.00012 -0.00038 3.18876 R14 2.76642 0.00003 0.00008 0.00003 0.00011 2.76653 R15 3.44478 0.00002 0.00006 -0.00005 0.00001 3.44479 R16 2.69672 0.00003 0.00004 0.00007 0.00010 2.69682 R17 2.09677 0.00001 0.00000 0.00000 0.00000 2.09677 R18 2.09420 -0.00003 0.00000 -0.00005 -0.00005 2.09415 R19 2.09982 -0.00004 -0.00008 -0.00007 -0.00014 2.09967 R20 2.10145 -0.00004 -0.00014 -0.00004 -0.00017 2.10127 A1 2.08945 0.00001 -0.00001 0.00001 0.00000 2.08945 A2 2.09726 0.00000 0.00002 0.00002 0.00004 2.09730 A3 2.09647 -0.00001 -0.00001 -0.00002 -0.00004 2.09643 A4 2.10886 -0.00001 -0.00001 -0.00003 -0.00004 2.10883 A5 2.08579 0.00000 0.00002 0.00002 0.00004 2.08582 A6 2.08853 0.00000 -0.00001 0.00001 0.00000 2.08853 A7 2.08617 0.00001 0.00004 0.00004 0.00008 2.08625 A8 2.03666 -0.00002 -0.00024 0.00005 -0.00020 2.03646 A9 2.16000 0.00001 0.00020 -0.00009 0.00012 2.16012 A10 2.08055 -0.00001 -0.00004 -0.00004 -0.00008 2.08047 A11 2.14525 0.00000 0.00007 0.00013 0.00021 2.14546 A12 2.05720 0.00001 -0.00002 -0.00009 -0.00012 2.05707 A13 2.10865 0.00000 0.00002 0.00000 0.00002 2.10867 A14 2.08779 0.00000 -0.00003 -0.00001 -0.00005 2.08775 A15 2.08674 0.00000 0.00001 0.00001 0.00002 2.08676 A16 2.09268 0.00001 0.00000 0.00002 0.00002 2.09270 A17 2.09483 -0.00001 -0.00002 -0.00002 -0.00004 2.09479 A18 2.09567 0.00000 0.00002 0.00000 0.00002 2.09568 A19 1.91671 -0.00002 -0.00025 -0.00015 -0.00041 1.91630 A20 1.69644 0.00001 0.00031 -0.00008 0.00025 1.69669 A21 1.87762 0.00003 -0.00004 0.00004 0.00000 1.87762 A22 2.05595 0.00003 0.00025 -0.00029 -0.00003 2.05593 A23 1.98410 -0.00002 0.00008 0.00017 0.00026 1.98436 A24 1.91338 0.00001 0.00013 -0.00005 0.00008 1.91346 A25 1.93651 0.00000 -0.00010 -0.00004 -0.00015 1.93637 A26 1.87522 -0.00001 -0.00004 -0.00007 -0.00011 1.87510 A27 1.89545 0.00002 0.00002 0.00002 0.00003 1.89548 A28 1.85368 -0.00001 -0.00009 -0.00004 -0.00013 1.85354 A29 2.00220 -0.00004 -0.00024 -0.00037 -0.00060 2.00160 A30 1.95173 0.00000 0.00007 0.00004 0.00010 1.95184 A31 1.92874 0.00000 -0.00012 0.00007 -0.00005 1.92869 A32 1.78367 0.00001 -0.00004 -0.00001 -0.00006 1.78362 A33 1.88211 0.00002 0.00014 0.00018 0.00031 1.88242 A34 1.90853 0.00001 0.00022 0.00011 0.00033 1.90887 D1 -0.00356 0.00000 0.00003 0.00014 0.00017 -0.00340 D2 3.13586 0.00000 0.00013 -0.00007 0.00006 3.13592 D3 3.14068 0.00000 -0.00004 0.00023 0.00019 3.14087 D4 -0.00308 0.00000 0.00006 0.00002 0.00008 -0.00301 D5 0.00214 0.00000 -0.00024 -0.00005 -0.00029 0.00185 D6 -3.13742 0.00000 -0.00024 0.00004 -0.00021 -3.13762 D7 3.14108 0.00000 -0.00017 -0.00013 -0.00030 3.14078 D8 0.00152 0.00000 -0.00017 -0.00005 -0.00022 0.00130 D9 0.00305 0.00000 0.00031 -0.00006 0.00025 0.00330 D10 3.11707 -0.00001 0.00031 -0.00017 0.00014 3.11721 D11 -3.13637 0.00000 0.00021 0.00015 0.00035 -3.13602 D12 -0.02234 0.00000 0.00021 0.00004 0.00024 -0.02210 D13 -0.00111 0.00000 -0.00043 -0.00011 -0.00054 -0.00164 D14 -3.12147 0.00000 -0.00073 -0.00017 -0.00091 -3.12238 D15 -3.11307 0.00001 -0.00042 0.00001 -0.00041 -3.11349 D16 0.04975 0.00000 -0.00073 -0.00006 -0.00079 0.04897 D17 2.93663 0.00001 0.00016 -0.00135 -0.00119 2.93544 D18 0.91591 0.00002 0.00033 -0.00111 -0.00079 0.91512 D19 -1.21455 0.00000 0.00007 -0.00133 -0.00125 -1.21581 D20 -0.23381 0.00001 0.00016 -0.00146 -0.00130 -0.23512 D21 -2.25454 0.00002 0.00032 -0.00122 -0.00090 -2.25544 D22 1.89819 0.00000 0.00007 -0.00144 -0.00137 1.89682 D23 -0.00028 0.00000 0.00022 0.00020 0.00042 0.00015 D24 3.13841 0.00000 0.00025 -0.00003 0.00021 3.13862 D25 3.12115 0.00000 0.00052 0.00027 0.00078 3.12193 D26 -0.02335 0.00000 0.00054 0.00003 0.00057 -0.02278 D27 -0.40669 0.00002 0.00125 0.00116 0.00241 -0.40428 D28 1.69223 0.00000 0.00134 0.00115 0.00249 1.69472 D29 -2.54902 0.00000 0.00125 0.00105 0.00229 -2.54672 D30 2.75587 0.00001 0.00095 0.00109 0.00204 2.75791 D31 -1.42840 0.00000 0.00104 0.00109 0.00213 -1.42627 D32 0.61354 0.00000 0.00095 0.00098 0.00192 0.61547 D33 -0.00023 0.00000 0.00011 -0.00012 -0.00001 -0.00024 D34 3.13932 0.00000 0.00012 -0.00021 -0.00009 3.13923 D35 -3.13892 0.00000 0.00009 0.00011 0.00020 -3.13872 D36 0.00063 0.00000 0.00010 0.00002 0.00012 0.00075 D37 0.88480 0.00001 0.00041 -0.00075 -0.00033 0.88447 D38 -1.06406 -0.00002 0.00039 -0.00071 -0.00032 -1.06439 D39 0.79794 -0.00001 -0.00104 -0.00078 -0.00181 0.79613 D40 -1.32238 -0.00001 -0.00122 -0.00078 -0.00200 -1.32438 D41 2.96268 0.00000 -0.00110 -0.00070 -0.00180 2.96088 D42 -1.18275 0.00000 -0.00088 -0.00059 -0.00147 -1.18421 D43 2.98012 0.00001 -0.00106 -0.00059 -0.00165 2.97846 D44 0.98199 0.00001 -0.00094 -0.00051 -0.00145 0.98053 D45 0.84599 0.00001 -0.00009 0.00180 0.00171 0.84770 D46 2.96158 0.00000 -0.00016 0.00164 0.00148 2.96306 D47 -1.31110 0.00003 0.00013 0.00182 0.00195 -1.30916 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004308 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-9.721273D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.843298 -0.890213 -0.020762 2 6 0 1.622836 -1.393876 0.424866 3 6 0 0.488795 -0.566242 0.508072 4 6 0 0.587931 0.783908 0.133247 5 6 0 1.825881 1.282964 -0.317818 6 6 0 2.943891 0.455143 -0.394848 7 1 0 3.714163 -1.540106 -0.080271 8 1 0 1.547042 -2.442975 0.710162 9 1 0 1.909702 2.327746 -0.612710 10 1 0 3.894141 0.853004 -0.747275 11 16 0 -2.188360 0.918136 0.181576 12 8 0 -1.837184 -0.301854 1.293189 13 8 0 -2.366644 0.338489 -1.150893 14 6 0 -0.558187 1.733297 0.213773 15 1 0 -0.495532 2.314208 1.157034 16 1 0 -0.517232 2.474450 -0.609074 17 6 0 -0.788580 -1.214492 0.970508 18 1 0 -0.651185 -1.761981 1.927546 19 1 0 -1.172260 -1.914873 0.196762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393480 0.000000 3 C 2.434812 1.406397 0.000000 4 C 2.813020 2.428747 1.404715 0.000000 5 C 2.417867 2.785369 2.426820 1.408913 0.000000 6 C 1.400016 2.415779 2.808200 2.436703 1.393258 7 H 1.088259 2.156431 3.420170 3.901276 3.404668 8 H 2.150720 1.089838 2.163991 3.415479 3.875193 9 H 3.402538 3.874187 3.413253 2.164941 1.088832 10 H 2.161227 3.403118 3.896991 3.422152 2.155690 11 S 5.350575 4.464281 3.078496 2.779954 4.061604 12 O 4.896892 3.730716 2.469107 2.899229 4.304072 13 O 5.470869 4.626019 3.424067 3.252219 4.377592 14 C 4.302083 3.818460 2.543749 1.490440 2.483781 15 H 4.775280 4.332833 3.112401 2.136317 2.937279 16 H 4.791683 4.540139 3.392036 2.151826 2.644739 17 C 3.778665 2.478877 1.505245 2.566981 3.838291 18 H 4.094788 2.750403 2.178130 3.352083 4.522079 19 H 4.149933 2.852372 2.162133 3.222688 4.413592 6 7 8 9 10 6 C 0.000000 7 H 2.161781 0.000000 8 H 3.401665 2.477170 0.000000 9 H 2.150268 4.301145 4.964000 0.000000 10 H 1.088795 2.490836 4.300753 2.476079 0.000000 11 S 5.185232 6.399320 5.052692 4.405906 6.153359 12 O 5.126519 5.851249 4.046889 4.958468 6.192357 13 O 5.365352 6.453803 5.149467 4.746991 6.294845 14 C 3.777387 5.390232 4.703152 2.669629 4.639155 15 H 4.206434 5.840221 5.196402 2.986190 5.003073 16 H 4.012837 5.856704 5.493876 2.431366 4.701956 17 C 4.310826 4.635176 2.651807 4.725966 5.399371 18 H 4.820137 4.810075 2.603455 5.453155 5.886663 19 H 4.786405 4.908597 2.817281 5.305991 5.849852 11 12 13 14 15 11 S 0.000000 12 O 1.687419 0.000000 13 O 1.463983 2.581453 0.000000 14 C 1.822907 2.634921 2.660511 0.000000 15 H 2.401292 2.943186 3.568060 1.109561 0.000000 16 H 2.416591 3.615071 2.876842 1.108179 1.773495 17 C 2.670188 1.427096 3.066330 3.052080 3.545757 18 H 3.548851 1.985189 4.102628 3.893922 4.151292 19 H 3.009756 2.060608 2.884505 3.699529 4.389214 16 17 18 19 16 H 0.000000 17 C 4.022064 0.000000 18 H 4.939607 1.111100 0.000000 19 H 4.510497 1.111946 1.813976 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059623 0.528574 0.271976 2 6 0 1.918030 1.319748 0.159731 3 6 0 0.662790 0.741064 -0.099976 4 6 0 0.559181 -0.652410 -0.243920 5 6 0 1.718996 -1.443694 -0.126725 6 6 0 2.958191 -0.860414 0.128913 7 1 0 4.025679 0.987759 0.472455 8 1 0 2.000018 2.400154 0.276983 9 1 0 1.646040 -2.524738 -0.234324 10 1 0 3.846352 -1.483686 0.219339 11 16 0 -2.201815 -0.385684 -0.059782 12 8 0 -1.707553 1.098906 -0.691510 13 8 0 -2.225624 -0.319071 1.402492 14 6 0 -0.727490 -1.342478 -0.543414 15 1 0 -0.800809 -1.538042 -1.633141 16 1 0 -0.770565 -2.332809 -0.047986 17 6 0 -0.512328 1.679086 -0.170519 18 1 0 -0.330539 2.516723 -0.877526 19 1 0 -0.743681 2.090042 0.836465 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489554 0.7368926 0.6155538 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 343.1205067894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000238 0.000065 -0.000004 Ang= 0.03 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) = -0.780082555107E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006019 -0.000002792 -0.000001130 2 6 -0.000005228 -0.000005271 -0.000002671 3 6 0.000009559 -0.000022634 0.000014594 4 6 -0.000017650 0.000007790 0.000006137 5 6 0.000005472 0.000007853 -0.000009349 6 6 0.000006305 0.000001964 -0.000001302 7 1 0.000002919 -0.000000105 -0.000000539 8 1 -0.000001371 0.000001352 0.000002283 9 1 0.000000527 0.000002451 0.000001845 10 1 0.000003075 0.000000248 -0.000000824 11 16 -0.000001321 -0.000045448 0.000035333 12 8 -0.000013806 0.000048850 -0.000029265 13 8 -0.000003994 -0.000003035 -0.000004601 14 6 0.000009138 0.000013972 -0.000016198 15 1 -0.000001850 0.000003866 0.000005596 16 1 0.000002088 -0.000000668 0.000008895 17 6 0.000005907 -0.000026684 -0.000005999 18 1 -0.000002342 0.000010647 -0.000006669 19 1 -0.000003449 0.000007644 0.000003865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048850 RMS 0.000013310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047743 RMS 0.000006902 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 25 28 29 30 31 32 33 34 DE= -1.25D-07 DEPred=-9.72D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.33D-03 DXMaxT set to 2.67D-01 ITU= 0 0 1 1 1 1 0 1 0 0 -1 0 0 0 -1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00297 0.01053 0.01613 0.01776 Eigenvalues --- 0.02074 0.02111 0.02114 0.02121 0.02138 Eigenvalues --- 0.02303 0.04039 0.04855 0.05915 0.06406 Eigenvalues --- 0.06743 0.10016 0.10349 0.11179 0.11945 Eigenvalues --- 0.12560 0.15346 0.15987 0.16002 0.16012 Eigenvalues --- 0.16209 0.17690 0.20807 0.22002 0.22502 Eigenvalues --- 0.23256 0.24245 0.28520 0.30178 0.32003 Eigenvalues --- 0.32476 0.33259 0.34044 0.34900 0.34932 Eigenvalues --- 0.34984 0.35128 0.37027 0.39231 0.44703 Eigenvalues --- 0.44835 0.46209 0.47109 0.48823 0.50602 Eigenvalues --- 0.56381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-8.86877865D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13670 -0.03893 -0.21095 0.12260 -0.00941 Iteration 1 RMS(Cart)= 0.00023906 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63330 0.00001 0.00000 0.00001 0.00001 2.63331 R2 2.64565 0.00001 0.00002 0.00001 0.00003 2.64567 R3 2.05651 0.00000 0.00000 0.00000 0.00001 2.05652 R4 2.65770 0.00000 0.00002 0.00000 0.00001 2.65772 R5 2.05950 0.00000 -0.00001 0.00000 -0.00001 2.05949 R6 2.65453 0.00002 0.00002 0.00000 0.00002 2.65455 R7 2.84450 0.00000 0.00003 0.00000 0.00002 2.84453 R8 2.66246 0.00002 0.00001 0.00003 0.00004 2.66250 R9 2.81652 0.00001 0.00002 -0.00001 0.00001 2.81653 R10 2.63288 0.00001 0.00000 0.00001 0.00001 2.63288 R11 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R13 3.18876 -0.00005 -0.00012 -0.00011 -0.00022 3.18854 R14 2.76653 0.00001 0.00002 -0.00001 0.00001 2.76654 R15 3.44479 0.00001 0.00007 0.00002 0.00009 3.44489 R16 2.69682 0.00001 0.00002 0.00004 0.00006 2.69688 R17 2.09677 0.00001 0.00000 0.00001 0.00001 2.09678 R18 2.09415 -0.00001 -0.00004 0.00000 -0.00005 2.09411 R19 2.09967 -0.00001 -0.00005 0.00000 -0.00005 2.09962 R20 2.10127 -0.00001 -0.00005 0.00001 -0.00004 2.10123 A1 2.08945 0.00000 0.00001 0.00000 0.00000 2.08945 A2 2.09730 0.00000 0.00001 0.00001 0.00002 2.09733 A3 2.09643 0.00000 -0.00002 -0.00001 -0.00002 2.09640 A4 2.10883 0.00000 -0.00002 0.00001 -0.00001 2.10882 A5 2.08582 0.00000 0.00002 0.00001 0.00003 2.08585 A6 2.08853 0.00000 0.00000 -0.00002 -0.00002 2.08852 A7 2.08625 0.00000 0.00002 0.00000 0.00002 2.08626 A8 2.03646 0.00001 -0.00004 0.00004 0.00000 2.03646 A9 2.16012 -0.00001 0.00002 -0.00004 -0.00002 2.16010 A10 2.08047 0.00000 -0.00001 -0.00001 -0.00002 2.08045 A11 2.14546 0.00000 -0.00003 0.00004 0.00001 2.14547 A12 2.05707 0.00000 0.00004 -0.00003 0.00001 2.05708 A13 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A14 2.08775 0.00000 -0.00001 -0.00001 -0.00002 2.08773 A15 2.08676 0.00000 0.00001 0.00000 0.00001 2.08678 A16 2.09270 0.00000 0.00001 -0.00001 0.00000 2.09271 A17 2.09479 0.00000 -0.00001 -0.00001 -0.00002 2.09478 A18 2.09568 0.00000 0.00000 0.00001 0.00002 2.09570 A19 1.91630 0.00000 0.00003 0.00004 0.00007 1.91637 A20 1.69669 0.00000 -0.00010 0.00001 -0.00008 1.69661 A21 1.87762 0.00001 0.00006 -0.00002 0.00004 1.87766 A22 2.05593 0.00001 0.00001 0.00008 0.00009 2.05602 A23 1.98436 0.00000 -0.00013 0.00001 -0.00012 1.98424 A24 1.91346 0.00000 0.00002 0.00001 0.00003 1.91349 A25 1.93637 0.00000 0.00007 0.00000 0.00007 1.93643 A26 1.87510 0.00000 -0.00002 -0.00001 -0.00004 1.87507 A27 1.89548 0.00001 0.00009 -0.00001 0.00008 1.89556 A28 1.85354 0.00000 -0.00002 0.00000 -0.00002 1.85352 A29 2.00160 0.00000 -0.00006 0.00003 -0.00003 2.00157 A30 1.95184 0.00000 0.00002 -0.00003 -0.00001 1.95182 A31 1.92869 0.00001 -0.00003 0.00006 0.00003 1.92872 A32 1.78362 0.00000 -0.00001 -0.00003 -0.00004 1.78357 A33 1.88242 -0.00001 0.00000 -0.00006 -0.00006 1.88236 A34 1.90887 0.00000 0.00009 0.00002 0.00011 1.90898 D1 -0.00340 0.00000 -0.00004 0.00003 -0.00001 -0.00340 D2 3.13592 0.00000 0.00005 -0.00001 0.00004 3.13596 D3 3.14087 0.00000 -0.00006 0.00005 -0.00001 3.14086 D4 -0.00301 0.00000 0.00003 0.00001 0.00004 -0.00296 D5 0.00185 0.00000 0.00000 -0.00002 -0.00002 0.00184 D6 -3.13762 0.00000 -0.00002 0.00000 -0.00002 -3.13764 D7 3.14078 0.00000 0.00002 -0.00003 -0.00001 3.14076 D8 0.00130 0.00000 0.00000 -0.00002 -0.00002 0.00128 D9 0.00330 0.00000 0.00005 -0.00003 0.00003 0.00332 D10 3.11721 0.00000 -0.00005 0.00003 -0.00002 3.11719 D11 -3.13602 0.00000 -0.00004 0.00001 -0.00002 -3.13604 D12 -0.02210 0.00000 -0.00014 0.00007 -0.00007 -0.02217 D13 -0.00164 0.00000 -0.00003 0.00001 -0.00002 -0.00167 D14 -3.12238 0.00000 -0.00006 0.00000 -0.00007 -3.12244 D15 -3.11349 0.00000 0.00008 -0.00006 0.00002 -3.11346 D16 0.04897 0.00000 0.00005 -0.00007 -0.00002 0.04895 D17 2.93544 0.00000 0.00031 0.00008 0.00039 2.93583 D18 0.91512 0.00001 0.00036 0.00012 0.00048 0.91560 D19 -1.21581 0.00000 0.00024 0.00007 0.00032 -1.21549 D20 -0.23512 0.00000 0.00020 0.00015 0.00035 -0.23477 D21 -2.25544 0.00000 0.00025 0.00018 0.00043 -2.25501 D22 1.89682 0.00000 0.00013 0.00014 0.00027 1.89709 D23 0.00015 0.00000 0.00000 0.00001 0.00000 0.00015 D24 3.13862 0.00000 0.00002 0.00004 0.00006 3.13868 D25 3.12193 0.00000 0.00002 0.00002 0.00004 3.12197 D26 -0.02278 0.00000 0.00004 0.00005 0.00010 -0.02268 D27 -0.40428 0.00000 -0.00034 0.00003 -0.00030 -0.40458 D28 1.69472 0.00000 -0.00044 0.00003 -0.00041 1.69431 D29 -2.54672 0.00000 -0.00042 0.00004 -0.00038 -2.54710 D30 2.75791 0.00000 -0.00037 0.00002 -0.00034 2.75757 D31 -1.42627 0.00000 -0.00047 0.00002 -0.00045 -1.42672 D32 0.61547 0.00000 -0.00045 0.00003 -0.00042 0.61505 D33 -0.00024 0.00000 0.00002 0.00000 0.00002 -0.00022 D34 3.13923 0.00000 0.00004 -0.00001 0.00002 3.13926 D35 -3.13872 0.00000 0.00000 -0.00004 -0.00004 -3.13876 D36 0.00075 0.00000 0.00002 -0.00005 -0.00003 0.00072 D37 0.88447 0.00000 -0.00022 0.00010 -0.00012 0.88435 D38 -1.06439 -0.00001 -0.00025 0.00011 -0.00014 -1.06453 D39 0.79613 0.00000 0.00038 -0.00005 0.00033 0.79646 D40 -1.32438 0.00000 0.00046 -0.00007 0.00039 -1.32399 D41 2.96088 0.00000 0.00045 -0.00006 0.00040 2.96127 D42 -1.18421 0.00000 0.00037 -0.00009 0.00028 -1.18394 D43 2.97846 0.00000 0.00045 -0.00010 0.00034 2.97881 D44 0.98053 0.00000 0.00044 -0.00010 0.00035 0.98088 D45 0.84770 0.00001 -0.00004 -0.00014 -0.00018 0.84752 D46 2.96306 0.00000 -0.00006 -0.00018 -0.00024 2.96281 D47 -1.30916 0.00000 0.00004 -0.00019 -0.00016 -1.30931 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000806 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.143532D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,17) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,14) 1.4904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6874 -DE/DX = 0.0 ! ! R14 R(11,13) 1.464 -DE/DX = 0.0 ! ! R15 R(11,14) 1.8229 -DE/DX = 0.0 ! ! R16 R(12,17) 1.4271 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1096 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1111 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1119 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7166 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1666 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1165 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8269 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5088 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6642 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5331 -DE/DX = 0.0 ! ! A8 A(2,3,17) 116.6807 -DE/DX = 0.0 ! ! A9 A(4,3,17) 123.7657 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2021 -DE/DX = 0.0 ! ! A11 A(3,4,14) 122.926 -DE/DX = 0.0 ! ! A12 A(5,4,14) 117.8615 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8179 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6191 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5627 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9031 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0229 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0739 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.7959 -DE/DX = 0.0 ! ! A20 A(12,11,14) 97.213 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.5798 -DE/DX = 0.0 ! ! A22 A(11,12,17) 117.7959 -DE/DX = 0.0 ! ! A23 A(4,14,11) 113.6956 -DE/DX = 0.0 ! ! A24 A(4,14,15) 109.6334 -DE/DX = 0.0 ! ! A25 A(4,14,16) 110.9456 -DE/DX = 0.0 ! ! A26 A(11,14,15) 107.4356 -DE/DX = 0.0 ! ! A27 A(11,14,16) 108.6029 -DE/DX = 0.0 ! ! A28 A(15,14,16) 106.2002 -DE/DX = 0.0 ! ! A29 A(3,17,12) 114.6832 -DE/DX = 0.0 ! ! A30 A(3,17,18) 111.8321 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.5057 -DE/DX = 0.0 ! ! A32 A(12,17,18) 102.1936 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.8548 -DE/DX = 0.0 ! ! A34 A(18,17,19) 109.37 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1946 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.6749 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9583 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1722 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1061 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7725 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9533 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0746 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1888 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.603 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.6804 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -1.2663 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0942 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.8989 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.3897 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 2.8056 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 168.1884 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) 52.4325 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -69.6606 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -13.4713 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) -129.2273 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) 108.6797 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0084 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.8298 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.8735 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.305 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -23.1635 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 97.1004 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -145.9165 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 158.0167 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -81.7194 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 35.2636 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0138 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.8647 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.8354 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0431 -DE/DX = 0.0 ! ! D37 D(13,11,12,17) 50.6765 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -60.9848 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 45.6149 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -75.8813 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 169.6457 -DE/DX = 0.0 ! ! D42 D(13,11,14,4) -67.8504 -DE/DX = 0.0 ! ! D43 D(13,11,14,15) 170.6533 -DE/DX = 0.0 ! ! D44 D(13,11,14,16) 56.1804 -DE/DX = 0.0 ! ! D45 D(11,12,17,3) 48.5694 -DE/DX = 0.0 ! ! D46 D(11,12,17,18) 169.7706 -DE/DX = 0.0 ! ! D47 D(11,12,17,19) -75.0091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.843298 -0.890213 -0.020762 2 6 0 1.622836 -1.393876 0.424866 3 6 0 0.488795 -0.566242 0.508072 4 6 0 0.587931 0.783908 0.133247 5 6 0 1.825881 1.282964 -0.317818 6 6 0 2.943891 0.455143 -0.394848 7 1 0 3.714163 -1.540106 -0.080271 8 1 0 1.547042 -2.442975 0.710162 9 1 0 1.909702 2.327746 -0.612710 10 1 0 3.894141 0.853004 -0.747275 11 16 0 -2.188360 0.918136 0.181576 12 8 0 -1.837184 -0.301854 1.293189 13 8 0 -2.366644 0.338489 -1.150893 14 6 0 -0.558187 1.733297 0.213773 15 1 0 -0.495532 2.314208 1.157034 16 1 0 -0.517232 2.474450 -0.609074 17 6 0 -0.788580 -1.214492 0.970508 18 1 0 -0.651185 -1.761981 1.927546 19 1 0 -1.172260 -1.914873 0.196762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393480 0.000000 3 C 2.434812 1.406397 0.000000 4 C 2.813020 2.428747 1.404715 0.000000 5 C 2.417867 2.785369 2.426820 1.408913 0.000000 6 C 1.400016 2.415779 2.808200 2.436703 1.393258 7 H 1.088259 2.156431 3.420170 3.901276 3.404668 8 H 2.150720 1.089838 2.163991 3.415479 3.875193 9 H 3.402538 3.874187 3.413253 2.164941 1.088832 10 H 2.161227 3.403118 3.896991 3.422152 2.155690 11 S 5.350575 4.464281 3.078496 2.779954 4.061604 12 O 4.896892 3.730716 2.469107 2.899229 4.304072 13 O 5.470869 4.626019 3.424067 3.252219 4.377592 14 C 4.302083 3.818460 2.543749 1.490440 2.483781 15 H 4.775280 4.332833 3.112401 2.136317 2.937279 16 H 4.791683 4.540139 3.392036 2.151826 2.644739 17 C 3.778665 2.478877 1.505245 2.566981 3.838291 18 H 4.094788 2.750403 2.178130 3.352083 4.522079 19 H 4.149933 2.852372 2.162133 3.222688 4.413592 6 7 8 9 10 6 C 0.000000 7 H 2.161781 0.000000 8 H 3.401665 2.477170 0.000000 9 H 2.150268 4.301145 4.964000 0.000000 10 H 1.088795 2.490836 4.300753 2.476079 0.000000 11 S 5.185232 6.399320 5.052692 4.405906 6.153359 12 O 5.126519 5.851249 4.046889 4.958468 6.192357 13 O 5.365352 6.453803 5.149467 4.746991 6.294845 14 C 3.777387 5.390232 4.703152 2.669629 4.639155 15 H 4.206434 5.840221 5.196402 2.986190 5.003073 16 H 4.012837 5.856704 5.493876 2.431366 4.701956 17 C 4.310826 4.635176 2.651807 4.725966 5.399371 18 H 4.820137 4.810075 2.603455 5.453155 5.886663 19 H 4.786405 4.908597 2.817281 5.305991 5.849852 11 12 13 14 15 11 S 0.000000 12 O 1.687419 0.000000 13 O 1.463983 2.581453 0.000000 14 C 1.822907 2.634921 2.660511 0.000000 15 H 2.401292 2.943186 3.568060 1.109561 0.000000 16 H 2.416591 3.615071 2.876842 1.108179 1.773495 17 C 2.670188 1.427096 3.066330 3.052080 3.545757 18 H 3.548851 1.985189 4.102628 3.893922 4.151292 19 H 3.009756 2.060608 2.884505 3.699529 4.389214 16 17 18 19 16 H 0.000000 17 C 4.022064 0.000000 18 H 4.939607 1.111100 0.000000 19 H 4.510497 1.111946 1.813976 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059623 0.528574 0.271976 2 6 0 1.918030 1.319748 0.159731 3 6 0 0.662790 0.741064 -0.099976 4 6 0 0.559181 -0.652410 -0.243920 5 6 0 1.718996 -1.443694 -0.126725 6 6 0 2.958191 -0.860414 0.128913 7 1 0 4.025679 0.987759 0.472455 8 1 0 2.000018 2.400154 0.276983 9 1 0 1.646040 -2.524738 -0.234324 10 1 0 3.846352 -1.483686 0.219339 11 16 0 -2.201815 -0.385684 -0.059782 12 8 0 -1.707553 1.098906 -0.691510 13 8 0 -2.225624 -0.319071 1.402492 14 6 0 -0.727490 -1.342478 -0.543414 15 1 0 -0.800809 -1.538042 -1.633141 16 1 0 -0.770565 -2.332809 -0.047986 17 6 0 -0.512328 1.679086 -0.170519 18 1 0 -0.330539 2.516723 -0.877526 19 1 0 -0.743681 2.090042 0.836465 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489554 0.7368926 0.6155538 ********************************************************************** 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 -1.10359 -1.06583 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92040 -0.86108 -0.81017 -0.78519 -0.70603 Alpha occ. eigenvalues -- -0.64945 -0.61640 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34802 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02676 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11163 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18007 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21694 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22874 0.23398 0.26676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158016 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092838 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896944 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201232 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119039 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852359 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854401 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.784075 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572239 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691592 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606989 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805158 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807098 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.019445 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844776 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852904 Mulliken charges: 1 1 C -0.158016 2 C -0.142146 3 C -0.092838 4 C 0.103056 5 C -0.201232 6 C -0.119039 7 H 0.149182 8 H 0.147641 9 H 0.152071 10 H 0.145599 11 S 1.215925 12 O -0.572239 13 O -0.691592 14 C -0.606989 15 H 0.194842 16 H 0.192902 17 C -0.019445 18 H 0.155224 19 H 0.147096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008834 2 C 0.005495 3 C -0.092838 4 C 0.103056 5 C -0.049161 6 C 0.026560 11 S 1.215925 12 O -0.572239 13 O -0.691592 14 C -0.219246 17 C 0.282875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4443 Y= -0.9242 Z= -2.6662 Tot= 3.1700 N-N= 3.431205067894D+02 E-N=-6.145716246358D+02 KE=-3.440778363362D+01 1|1| IMPERIAL COLLEGE-CHWS-106|FOpt|RPM6|ZDO|C8H8O2S1|WQT14|15-Feb-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,2.8432979072,-0.8902133451,-0.0207615862|C,1.62283 57596,-1.3938763048,0.4248655177|C,0.4887946005,-0.5662415732,0.508071 6477|C,0.5879306818,0.7839077391,0.1332469865|C,1.8258806232,1.2829641 806,-0.3178180564|C,2.9438911045,0.4551430191,-0.3948483777|H,3.714163 0265,-1.5401057519,-0.0802712909|H,1.5470416946,-2.4429752206,0.710161 5237|H,1.9097018755,2.3277457884,-0.6127104002|H,3.8941412341,0.853004 3948,-0.7472751589|S,-2.1883604011,0.9181359551,0.1815755011|O,-1.8371 843884,-0.3018536001,1.2931888586|O,-2.366644386,0.338489268,-1.150892 7422|C,-0.5581874268,1.7332970347,0.213772841|H,-0.4955318197,2.314207 5028,1.1570343151|H,-0.5172315595,2.4744496224,-0.6090735458|C,-0.7885 803377,-1.2144923862,0.9705077018|H,-0.6511848637,-1.7619805273,1.9275 45715|H,-1.1722596346,-1.9148725259,0.1967619699||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0780083|RMSD=7.467e-009|RMSF=1.331e-005|Dipole=0. 7136543,0.6174856,0.8153825|PG=C01 [X(C8H8O2S1)]||@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 2 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 18:31:11 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8432979072,-0.8902133451,-0.0207615862 C,0,1.6228357596,-1.3938763048,0.4248655177 C,0,0.4887946005,-0.5662415732,0.5080716477 C,0,0.5879306818,0.7839077391,0.1332469865 C,0,1.8258806232,1.2829641806,-0.3178180564 C,0,2.9438911045,0.4551430191,-0.3948483777 H,0,3.7141630265,-1.5401057519,-0.0802712909 H,0,1.5470416946,-2.4429752206,0.7101615237 H,0,1.9097018755,2.3277457884,-0.6127104002 H,0,3.8941412341,0.8530043948,-0.7472751589 S,0,-2.1883604011,0.9181359551,0.1815755011 O,0,-1.8371843884,-0.3018536001,1.2931888586 O,0,-2.366644386,0.338489268,-1.1508927422 C,0,-0.5581874268,1.7332970347,0.213772841 H,0,-0.4955318197,2.3142075028,1.1570343151 H,0,-0.5172315595,2.4744496224,-0.6090735458 C,0,-0.7885803377,-1.2144923862,0.9705077018 H,0,-0.6511848637,-1.7619805273,1.927545715 H,0,-1.1722596346,-1.9148725259,0.1967619699 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4064 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.5052 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4089 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.4904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6874 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.464 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.8229 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.4271 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1096 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1111 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1119 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7166 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1666 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1165 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8269 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5088 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6642 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5331 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 116.6807 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 123.7657 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2021 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 122.926 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 117.8615 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8179 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.6191 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5627 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9031 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0229 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0739 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 109.7959 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 97.213 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.5798 calculate D2E/DX2 analytically ! ! A22 A(11,12,17) 117.7959 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 113.6956 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 109.6334 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 110.9456 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 107.4356 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 108.6029 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 106.2002 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 114.6832 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 111.8321 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 110.5057 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 102.1936 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 107.8548 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 109.37 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1946 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.6749 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9583 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1722 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1061 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7725 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9533 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0746 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1888 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 178.603 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.6804 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -1.2663 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0942 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -178.8989 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -178.3897 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 2.8056 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 168.1884 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) 52.4325 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) -69.6606 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -13.4713 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) -129.2273 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) 108.6797 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0084 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.8298 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 178.8735 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -1.305 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) -23.1635 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 97.1004 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -145.9165 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) 158.0167 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -81.7194 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 35.2636 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0138 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.8647 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.8354 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0431 calculate D2E/DX2 analytically ! ! D37 D(13,11,12,17) 50.6765 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) -60.9848 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) 45.6149 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -75.8813 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 169.6457 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,4) -67.8504 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,15) 170.6533 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,16) 56.1804 calculate D2E/DX2 analytically ! ! D45 D(11,12,17,3) 48.5694 calculate D2E/DX2 analytically ! ! D46 D(11,12,17,18) 169.7706 calculate D2E/DX2 analytically ! ! D47 D(11,12,17,19) -75.0091 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 2.843298 -0.890213 -0.020762 2 6 0 1.622836 -1.393876 0.424866 3 6 0 0.488795 -0.566242 0.508072 4 6 0 0.587931 0.783908 0.133247 5 6 0 1.825881 1.282964 -0.317818 6 6 0 2.943891 0.455143 -0.394848 7 1 0 3.714163 -1.540106 -0.080271 8 1 0 1.547042 -2.442975 0.710162 9 1 0 1.909702 2.327746 -0.612710 10 1 0 3.894141 0.853004 -0.747275 11 16 0 -2.188360 0.918136 0.181576 12 8 0 -1.837184 -0.301854 1.293189 13 8 0 -2.366644 0.338489 -1.150893 14 6 0 -0.558187 1.733297 0.213773 15 1 0 -0.495532 2.314208 1.157034 16 1 0 -0.517232 2.474450 -0.609074 17 6 0 -0.788580 -1.214492 0.970508 18 1 0 -0.651185 -1.761981 1.927546 19 1 0 -1.172260 -1.914873 0.196762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393480 0.000000 3 C 2.434812 1.406397 0.000000 4 C 2.813020 2.428747 1.404715 0.000000 5 C 2.417867 2.785369 2.426820 1.408913 0.000000 6 C 1.400016 2.415779 2.808200 2.436703 1.393258 7 H 1.088259 2.156431 3.420170 3.901276 3.404668 8 H 2.150720 1.089838 2.163991 3.415479 3.875193 9 H 3.402538 3.874187 3.413253 2.164941 1.088832 10 H 2.161227 3.403118 3.896991 3.422152 2.155690 11 S 5.350575 4.464281 3.078496 2.779954 4.061604 12 O 4.896892 3.730716 2.469107 2.899229 4.304072 13 O 5.470869 4.626019 3.424067 3.252219 4.377592 14 C 4.302083 3.818460 2.543749 1.490440 2.483781 15 H 4.775280 4.332833 3.112401 2.136317 2.937279 16 H 4.791683 4.540139 3.392036 2.151826 2.644739 17 C 3.778665 2.478877 1.505245 2.566981 3.838291 18 H 4.094788 2.750403 2.178130 3.352083 4.522079 19 H 4.149933 2.852372 2.162133 3.222688 4.413592 6 7 8 9 10 6 C 0.000000 7 H 2.161781 0.000000 8 H 3.401665 2.477170 0.000000 9 H 2.150268 4.301145 4.964000 0.000000 10 H 1.088795 2.490836 4.300753 2.476079 0.000000 11 S 5.185232 6.399320 5.052692 4.405906 6.153359 12 O 5.126519 5.851249 4.046889 4.958468 6.192357 13 O 5.365352 6.453803 5.149467 4.746991 6.294845 14 C 3.777387 5.390232 4.703152 2.669629 4.639155 15 H 4.206434 5.840221 5.196402 2.986190 5.003073 16 H 4.012837 5.856704 5.493876 2.431366 4.701956 17 C 4.310826 4.635176 2.651807 4.725966 5.399371 18 H 4.820137 4.810075 2.603455 5.453155 5.886663 19 H 4.786405 4.908597 2.817281 5.305991 5.849852 11 12 13 14 15 11 S 0.000000 12 O 1.687419 0.000000 13 O 1.463983 2.581453 0.000000 14 C 1.822907 2.634921 2.660511 0.000000 15 H 2.401292 2.943186 3.568060 1.109561 0.000000 16 H 2.416591 3.615071 2.876842 1.108179 1.773495 17 C 2.670188 1.427096 3.066330 3.052080 3.545757 18 H 3.548851 1.985189 4.102628 3.893922 4.151292 19 H 3.009756 2.060608 2.884505 3.699529 4.389214 16 17 18 19 16 H 0.000000 17 C 4.022064 0.000000 18 H 4.939607 1.111100 0.000000 19 H 4.510497 1.111946 1.813976 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059623 0.528574 0.271976 2 6 0 1.918030 1.319748 0.159731 3 6 0 0.662790 0.741064 -0.099976 4 6 0 0.559181 -0.652410 -0.243920 5 6 0 1.718996 -1.443694 -0.126725 6 6 0 2.958191 -0.860414 0.128913 7 1 0 4.025679 0.987759 0.472455 8 1 0 2.000018 2.400154 0.276983 9 1 0 1.646040 -2.524738 -0.234324 10 1 0 3.846352 -1.483686 0.219339 11 16 0 -2.201815 -0.385684 -0.059782 12 8 0 -1.707553 1.098906 -0.691510 13 8 0 -2.225624 -0.319071 1.402492 14 6 0 -0.727490 -1.342478 -0.543414 15 1 0 -0.800809 -1.538042 -1.633141 16 1 0 -0.770565 -2.332809 -0.047986 17 6 0 -0.512328 1.679086 -0.170519 18 1 0 -0.330539 2.516723 -0.877526 19 1 0 -0.743681 2.090042 0.836465 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489554 0.7368926 0.6155538 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 343.1205067894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\endostr4_optmin_xyleneSO2.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) = -0.780082555093E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10359 -1.06583 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92040 -0.86108 -0.81017 -0.78519 -0.70603 Alpha occ. eigenvalues -- -0.64945 -0.61640 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34802 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02676 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11163 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18007 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21694 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22874 0.23398 0.26676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158016 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092838 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896944 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201232 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119039 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852359 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854401 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.784075 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572239 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691592 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606989 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805158 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807098 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.019445 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844776 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852904 Mulliken charges: 1 1 C -0.158016 2 C -0.142146 3 C -0.092838 4 C 0.103056 5 C -0.201232 6 C -0.119039 7 H 0.149182 8 H 0.147641 9 H 0.152071 10 H 0.145599 11 S 1.215925 12 O -0.572239 13 O -0.691592 14 C -0.606989 15 H 0.194842 16 H 0.192902 17 C -0.019445 18 H 0.155224 19 H 0.147096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008834 2 C 0.005495 3 C -0.092838 4 C 0.103056 5 C -0.049161 6 C 0.026560 11 S 1.215925 12 O -0.572239 13 O -0.691592 14 C -0.219246 17 C 0.282875 APT charges: 1 1 C -0.241832 2 C -0.124395 3 C -0.109850 4 C 0.192381 5 C -0.242682 6 C -0.133503 7 H 0.188374 8 H 0.170477 9 H 0.178506 10 H 0.180706 11 S 1.564450 12 O -0.781154 13 O -0.775228 14 C -0.813873 15 H 0.200795 16 H 0.217876 17 C 0.083871 18 H 0.131724 19 H 0.113366 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053458 2 C 0.046082 3 C -0.109850 4 C 0.192381 5 C -0.064176 6 C 0.047204 11 S 1.564450 12 O -0.781154 13 O -0.775228 14 C -0.395201 17 C 0.328961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4443 Y= -0.9242 Z= -2.6662 Tot= 3.1700 N-N= 3.431205067894D+02 E-N=-6.145716246446D+02 KE=-3.440778363392D+01 Exact polarizability: 119.849 -0.594 102.531 1.164 0.674 50.084 Approx polarizability: 87.927 0.841 93.854 2.981 0.606 44.285 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.6218 -0.7915 -0.1708 0.1676 0.3665 1.3043 Low frequencies --- 27.8076 97.2375 141.3460 Diagonal vibrational polarizability: 185.8648728 49.0326053 59.2075051 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 -- 27.8070 97.2375 141.3460 Red. masses -- 4.1165 5.3629 2.9710 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7052 9.0758 11.3931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.14 -0.06 0.00 0.14 -0.02 0.01 -0.09 2 6 -0.04 -0.01 0.03 -0.09 -0.03 0.24 -0.02 0.01 -0.09 3 6 -0.02 0.01 -0.09 -0.05 -0.04 0.08 -0.03 -0.01 0.02 4 6 -0.03 0.01 -0.09 -0.01 -0.03 -0.05 -0.03 -0.01 0.03 5 6 -0.05 -0.01 0.02 0.04 0.01 -0.22 -0.04 -0.02 0.12 6 6 -0.07 -0.03 0.13 0.01 0.02 -0.14 -0.04 0.00 0.07 7 1 -0.07 -0.04 0.22 -0.09 0.00 0.27 0.00 0.02 -0.19 8 1 -0.03 -0.01 0.03 -0.14 -0.05 0.42 -0.01 0.02 -0.18 9 1 -0.06 -0.01 0.02 0.09 0.02 -0.41 -0.05 -0.03 0.21 10 1 -0.09 -0.04 0.22 0.05 0.05 -0.28 -0.05 -0.01 0.15 11 16 0.03 0.00 0.08 0.01 -0.02 0.03 0.01 -0.02 -0.03 12 8 -0.08 0.01 0.02 0.03 -0.10 -0.19 0.02 -0.01 -0.06 13 8 0.25 -0.06 0.08 0.14 0.29 0.03 0.18 0.11 -0.03 14 6 -0.02 0.06 -0.21 -0.01 -0.07 0.06 -0.01 0.01 -0.11 15 1 -0.07 0.31 -0.25 -0.07 -0.17 0.08 0.04 0.16 -0.14 16 1 -0.01 -0.05 -0.43 0.02 -0.02 0.16 -0.03 -0.06 -0.25 17 6 0.00 0.04 -0.19 -0.06 -0.05 -0.01 -0.08 -0.05 0.22 18 1 -0.01 -0.11 -0.37 0.00 -0.03 0.04 -0.10 0.19 0.50 19 1 0.09 0.24 -0.26 -0.20 -0.10 -0.02 -0.17 -0.39 0.34 4 5 6 A A A Frequencies -- 225.4659 254.8514 294.3946 Red. masses -- 3.1013 3.3824 7.3315 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3579 3.3170 19.5889 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.15 -0.06 0.01 0.01 -0.02 0.07 -0.02 2 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 3 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 4 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 5 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 6 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 7 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 8 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 10 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 11 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 12 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 13 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 14 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 15 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 16 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 17 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 18 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 19 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 7 8 9 A A A Frequencies -- 338.9667 393.0170 410.0970 Red. masses -- 5.8868 9.0073 2.4853 Frc consts -- 0.3985 0.8197 0.2463 IR Inten -- 20.3588 26.3002 12.1311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.01 -0.20 0.05 -0.11 -0.03 0.00 0.03 2 6 -0.11 -0.02 -0.02 -0.20 0.03 0.02 0.00 0.01 -0.15 3 6 -0.01 -0.21 -0.03 -0.12 -0.04 0.00 -0.05 -0.03 0.20 4 6 0.03 -0.22 -0.02 -0.09 -0.05 -0.13 -0.03 -0.03 0.18 5 6 0.15 -0.05 0.01 -0.13 -0.05 0.00 0.02 0.00 -0.16 6 6 0.09 0.14 0.02 -0.19 0.04 0.02 -0.02 0.00 0.06 7 1 -0.08 0.26 0.02 -0.18 0.07 -0.24 -0.03 0.01 0.05 8 1 -0.28 -0.01 -0.05 -0.25 0.03 0.11 0.06 0.05 -0.54 9 1 0.32 -0.06 0.03 -0.10 -0.06 0.08 0.09 0.04 -0.55 10 1 0.16 0.24 0.04 -0.17 0.08 0.13 -0.02 0.00 0.12 11 16 -0.07 0.19 0.06 0.31 -0.01 0.07 0.01 0.00 -0.01 12 8 0.10 0.02 -0.16 0.25 0.01 0.01 0.02 0.00 0.00 13 8 -0.02 -0.16 0.08 -0.22 0.02 0.04 0.01 0.00 -0.01 14 6 -0.10 0.00 -0.05 0.02 -0.20 -0.10 0.00 0.00 0.00 15 1 -0.18 0.19 -0.08 -0.12 -0.14 -0.10 0.11 0.19 -0.05 16 1 -0.26 -0.04 -0.18 0.07 -0.24 -0.19 -0.06 -0.08 -0.18 17 6 0.07 -0.13 0.01 0.09 0.17 0.05 0.01 0.03 0.00 18 1 0.20 -0.02 0.18 0.16 0.14 0.03 0.12 -0.14 -0.17 19 1 0.04 -0.26 0.07 0.09 0.24 0.01 -0.05 0.26 -0.12 10 11 12 A A A Frequencies -- 437.0499 454.7937 568.7140 Red. masses -- 6.2463 2.7014 6.2547 Frc consts -- 0.7030 0.3292 1.1919 IR Inten -- 21.7189 1.4325 1.5887 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 -0.07 -0.05 0.02 0.19 -0.25 0.03 -0.08 2 6 0.07 0.07 0.06 0.01 0.04 -0.09 -0.04 0.29 0.06 3 6 0.11 -0.05 0.06 0.04 0.00 -0.12 0.14 -0.01 -0.03 4 6 -0.14 -0.02 -0.12 -0.06 -0.02 0.12 0.18 0.00 0.05 5 6 -0.08 0.10 -0.03 -0.06 -0.01 0.08 -0.03 -0.31 -0.07 6 6 -0.11 0.14 0.08 -0.02 0.05 -0.19 -0.22 -0.02 0.00 7 1 0.15 0.09 -0.24 -0.10 -0.04 0.56 -0.14 -0.14 -0.14 8 1 -0.05 0.07 0.12 0.00 0.06 -0.23 -0.06 0.26 0.17 9 1 0.02 0.09 -0.02 -0.04 -0.02 0.19 -0.05 -0.28 -0.11 10 1 -0.17 0.06 0.25 0.04 0.08 -0.57 -0.09 0.17 0.13 11 16 -0.16 -0.06 -0.04 0.00 -0.02 -0.01 -0.01 0.01 -0.03 12 8 0.22 -0.13 0.17 0.07 -0.01 0.05 0.01 -0.06 0.06 13 8 0.09 0.07 -0.04 0.01 0.01 -0.02 0.03 0.00 -0.03 14 6 -0.16 -0.11 -0.05 -0.03 -0.03 0.00 0.10 0.21 0.10 15 1 -0.19 -0.27 -0.01 0.06 0.13 -0.04 0.16 0.22 0.09 16 1 -0.08 -0.04 0.09 -0.07 -0.10 -0.16 0.06 0.21 0.12 17 6 0.21 -0.03 0.02 0.06 0.01 0.01 0.08 -0.16 -0.02 18 1 0.16 -0.22 -0.25 -0.02 0.08 0.07 0.02 -0.15 -0.03 19 1 0.28 0.24 -0.08 0.14 -0.09 0.07 0.14 -0.18 0.01 13 14 15 A A A Frequencies -- 613.8905 639.1779 663.0941 Red. masses -- 6.2073 3.4266 5.8104 Frc consts -- 1.3783 0.8248 1.5053 IR Inten -- 36.0164 26.4030 68.0740 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.10 0.02 0.01 0.00 0.08 0.05 -0.02 -0.05 2 6 0.18 0.07 0.07 0.06 0.05 -0.07 -0.02 -0.07 0.05 3 6 0.17 -0.06 0.02 0.00 -0.02 0.22 -0.01 0.04 -0.19 4 6 -0.14 -0.03 0.09 0.03 0.03 -0.19 -0.08 0.00 0.19 5 6 -0.15 0.04 -0.05 -0.03 -0.01 0.08 -0.02 0.10 -0.06 6 6 -0.20 0.12 0.01 -0.02 0.01 -0.08 0.02 0.00 0.06 7 1 0.30 -0.09 -0.10 0.02 -0.06 0.20 0.04 0.04 -0.13 8 1 0.07 0.08 0.04 0.10 0.07 -0.39 -0.05 -0.09 0.32 9 1 -0.02 0.05 -0.24 -0.09 -0.04 0.36 0.01 0.12 -0.34 10 1 -0.28 -0.02 -0.01 0.00 0.01 -0.22 -0.05 -0.09 0.12 11 16 0.13 -0.02 0.02 0.05 0.10 -0.01 0.09 0.18 -0.05 12 8 -0.21 0.17 -0.10 -0.07 -0.14 0.04 -0.03 -0.32 0.17 13 8 -0.05 -0.02 0.02 -0.02 0.01 0.00 0.00 0.01 -0.05 14 6 -0.08 -0.08 -0.01 0.03 0.00 -0.10 -0.01 -0.03 0.02 15 1 -0.05 -0.06 -0.02 -0.11 -0.34 0.00 0.12 0.21 -0.04 16 1 -0.12 -0.12 -0.07 0.05 0.15 0.23 -0.17 -0.10 -0.20 17 6 0.03 -0.24 -0.07 -0.06 -0.12 0.04 -0.08 -0.08 -0.03 18 1 0.13 -0.07 0.18 0.00 -0.32 -0.19 -0.46 -0.01 -0.02 19 1 0.03 -0.48 0.05 -0.19 0.14 -0.10 -0.03 -0.23 0.06 16 17 18 A A A Frequencies -- 746.9771 792.7476 828.0932 Red. masses -- 4.9308 1.2671 4.6039 Frc consts -- 1.6210 0.4692 1.8601 IR Inten -- 22.7706 47.8177 13.0578 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 2 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 3 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 4 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 5 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 6 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 7 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 8 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 9 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 11 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 12 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 13 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 14 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 15 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 16 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 17 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 18 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 19 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 20 21 A A A Frequencies -- 854.8571 873.5027 897.5053 Red. masses -- 1.9665 2.7196 1.4066 Frc consts -- 0.8467 1.2226 0.6676 IR Inten -- 41.3523 16.6026 10.1585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 -0.01 -0.02 -0.04 0.00 0.00 -0.03 2 6 0.02 0.10 0.05 0.06 0.15 -0.02 0.02 0.01 -0.09 3 6 0.04 0.03 0.02 0.06 0.05 0.01 0.00 0.00 0.00 4 6 0.00 -0.02 -0.09 -0.02 -0.09 0.05 0.01 0.01 -0.05 5 6 0.03 0.01 -0.02 0.06 -0.09 0.04 -0.02 0.01 0.09 6 6 0.06 -0.04 0.02 0.10 -0.03 0.01 -0.02 -0.01 0.06 7 1 0.03 -0.03 -0.32 -0.03 -0.08 0.26 -0.03 -0.02 0.18 8 1 0.15 0.12 -0.26 0.11 0.10 0.31 -0.09 -0.05 0.53 9 1 0.00 -0.02 0.20 0.19 -0.07 -0.25 0.06 0.06 -0.51 10 1 0.10 0.01 -0.11 0.16 0.07 0.05 0.05 0.02 -0.43 11 16 0.02 0.01 -0.01 0.04 -0.03 0.00 0.00 0.01 0.00 12 8 -0.03 0.00 0.00 -0.02 -0.03 0.00 0.00 0.01 -0.02 13 8 0.02 -0.01 -0.05 -0.01 0.00 0.01 0.01 0.00 -0.02 14 6 -0.10 -0.10 0.15 -0.22 0.03 -0.11 0.02 -0.02 0.05 15 1 -0.38 0.47 0.03 -0.22 -0.38 -0.02 -0.12 0.18 0.02 16 1 -0.02 -0.33 -0.40 -0.43 0.16 0.22 0.12 -0.10 -0.11 17 6 -0.02 0.02 -0.01 -0.06 0.11 0.00 -0.01 -0.03 0.06 18 1 -0.05 0.04 0.01 -0.16 0.12 0.01 0.11 -0.19 -0.12 19 1 -0.04 0.00 0.00 -0.12 0.08 -0.01 -0.04 0.19 -0.05 22 23 24 A A A Frequencies -- 943.8586 971.1678 984.4244 Red. masses -- 1.6088 1.7346 1.7163 Frc consts -- 0.8444 0.9639 0.9799 IR Inten -- 2.2890 8.7360 0.4728 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.09 0.00 0.00 0.00 0.02 0.01 -0.15 2 6 -0.02 -0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 3 6 -0.02 -0.01 0.08 -0.02 -0.01 0.12 0.01 0.00 -0.06 4 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 -0.02 -0.01 0.10 0.01 0.01 -0.09 0.01 0.01 -0.07 6 6 0.00 0.01 -0.04 -0.02 0.00 0.10 -0.02 -0.01 0.13 7 1 -0.09 -0.03 0.50 -0.02 0.02 0.01 -0.09 -0.06 0.58 8 1 0.03 0.01 -0.29 -0.08 -0.05 0.43 0.08 0.05 -0.43 9 1 0.08 0.04 -0.47 -0.06 -0.04 0.41 -0.04 -0.02 0.25 10 1 -0.04 -0.01 0.19 0.08 0.05 -0.47 0.09 0.04 -0.52 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 13 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 14 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.17 0.10 0.02 0.04 -0.01 0.00 0.06 -0.02 -0.01 16 1 0.15 -0.04 -0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 17 6 0.04 0.03 -0.11 0.05 0.04 -0.13 -0.02 -0.01 0.05 18 1 -0.12 0.29 0.22 -0.10 0.33 0.25 0.03 -0.12 -0.09 19 1 0.05 -0.35 0.08 0.01 -0.38 0.08 0.01 0.14 -0.03 25 26 27 A A A Frequencies -- 1058.0450 1070.2734 1092.8983 Red. masses -- 2.3445 5.3022 1.7048 Frc consts -- 1.5463 3.5785 1.1998 IR Inten -- 95.2490 124.3876 40.0418 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 2 6 -0.07 0.01 -0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 3 6 0.05 0.05 0.03 0.12 0.16 0.02 -0.04 -0.05 0.00 4 6 0.06 -0.07 -0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 5 6 -0.08 0.04 0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 6 6 0.02 0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 7 1 -0.07 0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 8 1 0.15 -0.01 -0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 9 1 0.13 0.04 -0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 10 1 -0.12 -0.14 -0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 11 16 0.00 -0.01 -0.09 -0.01 0.00 0.14 0.00 0.00 0.08 12 8 -0.01 0.00 0.00 0.05 0.05 0.02 0.00 0.00 0.00 13 8 -0.01 0.01 0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 14 6 0.00 -0.01 0.06 0.06 0.00 -0.03 -0.01 -0.01 0.03 15 1 0.66 0.12 -0.05 -0.14 -0.10 0.02 0.71 0.06 -0.04 16 1 -0.58 -0.05 -0.08 -0.17 0.09 0.13 -0.59 0.01 -0.02 17 6 0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 18 1 -0.06 0.01 -0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 19 1 -0.03 -0.01 -0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 28 29 30 A A A Frequencies -- 1114.6276 1151.5287 1155.4066 Red. masses -- 5.7663 1.2214 1.3538 Frc consts -- 4.2209 0.9542 1.0648 IR Inten -- 37.1106 4.8696 4.0708 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.02 -0.01 0.00 0.00 0.08 0.05 0.02 2 6 0.01 0.00 -0.01 0.01 -0.05 0.00 -0.04 0.05 0.00 3 6 -0.10 0.10 0.04 -0.01 0.06 -0.03 0.03 0.01 -0.01 4 6 0.05 0.09 0.00 0.01 0.04 0.01 0.02 0.00 0.01 5 6 0.02 -0.11 -0.01 0.00 -0.04 0.00 -0.05 -0.05 -0.01 6 6 0.02 -0.03 0.00 -0.01 0.03 0.00 0.07 -0.06 0.01 7 1 0.07 0.07 0.02 -0.08 0.15 0.00 -0.16 0.53 0.02 8 1 -0.07 0.01 0.03 0.28 -0.07 0.01 -0.39 0.09 -0.06 9 1 -0.24 -0.07 -0.05 -0.03 -0.03 -0.02 -0.48 -0.02 -0.08 10 1 0.08 0.05 0.02 0.18 0.30 0.06 -0.17 -0.40 -0.06 11 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.28 0.18 0.09 0.01 0.00 0.05 -0.01 -0.01 0.01 13 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.09 -0.05 0.00 -0.04 -0.01 0.00 0.00 -0.01 -0.01 15 1 0.05 -0.05 -0.01 0.04 -0.06 0.00 -0.09 0.00 0.00 16 1 -0.03 -0.10 -0.12 0.01 -0.05 -0.07 -0.02 0.00 0.01 17 6 -0.33 -0.26 -0.15 0.00 -0.04 -0.03 0.02 0.02 0.00 18 1 -0.61 -0.10 -0.18 0.58 0.00 0.17 0.16 0.01 0.04 19 1 0.26 -0.10 0.00 -0.59 -0.07 -0.14 -0.19 -0.01 -0.04 31 32 33 A A A Frequencies -- 1162.5234 1204.4501 1234.9919 Red. masses -- 1.3673 1.1579 1.1517 Frc consts -- 1.0887 0.9897 1.0349 IR Inten -- 22.2415 39.4332 44.1152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 2 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 3 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 4 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 5 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 7 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 8 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 9 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 10 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 11 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 12 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 15 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 16 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 17 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 18 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 19 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 34 35 36 A A A Frequencies -- 1242.7100 1245.3308 1275.8417 Red. masses -- 1.1661 1.2198 1.4359 Frc consts -- 1.0610 1.1146 1.3771 IR Inten -- 19.1307 4.0564 45.6352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.01 -0.04 0.00 0.05 0.01 0.01 2 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 0.03 -0.01 3 6 -0.06 0.02 0.00 0.06 -0.01 0.01 -0.07 0.04 0.00 4 6 0.03 0.04 0.01 -0.03 -0.03 -0.01 0.06 -0.01 0.01 5 6 0.05 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.03 0.00 6 6 -0.03 0.00 -0.01 0.03 0.01 0.01 0.05 0.04 0.01 7 1 -0.04 0.08 0.00 0.03 -0.06 0.00 0.22 -0.35 0.00 8 1 0.27 -0.02 0.04 -0.29 0.03 -0.05 0.20 0.01 0.04 9 1 0.14 -0.01 0.02 -0.02 0.00 0.00 -0.32 0.00 -0.05 10 1 -0.24 -0.32 -0.07 0.21 0.28 0.06 -0.02 -0.06 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.00 -0.01 0.00 0.01 0.02 0.01 -0.03 -0.04 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.10 -0.02 -0.02 15 1 -0.17 -0.11 0.03 0.20 0.21 -0.06 0.24 0.11 -0.05 16 1 -0.25 -0.04 -0.11 0.27 0.08 0.21 0.35 0.03 0.12 17 6 -0.01 0.05 0.00 -0.03 0.07 0.01 0.00 -0.01 0.00 18 1 0.27 -0.31 -0.33 0.00 -0.30 -0.42 0.41 0.01 0.14 19 1 0.14 -0.48 0.25 -0.18 -0.47 0.18 0.48 0.03 0.10 37 38 39 A A A Frequencies -- 1282.1451 1304.3225 1347.8067 Red. masses -- 2.0776 1.3127 4.2167 Frc consts -- 2.0123 1.3158 4.5132 IR Inten -- 32.9999 16.5065 1.8335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 2 6 0.03 0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 3 6 0.05 -0.16 -0.01 0.04 0.01 0.01 0.21 -0.05 0.03 4 6 -0.06 -0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 0.05 5 6 -0.01 0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 6 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 7 1 -0.08 0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 8 1 0.65 -0.02 0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 9 1 -0.60 0.10 -0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 10 1 0.06 0.10 0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 11 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.09 0.07 0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 15 1 0.00 -0.10 0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 16 1 0.09 -0.01 -0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 17 6 -0.14 0.07 -0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 18 1 0.09 0.04 0.02 0.52 0.05 0.20 0.14 0.07 0.09 19 1 0.05 -0.01 0.03 0.50 0.07 0.09 0.14 0.09 0.01 40 41 42 A A A Frequencies -- 1477.8581 1535.3529 1645.1684 Red. masses -- 4.6887 4.9092 10.4046 Frc consts -- 6.0335 6.8183 16.5919 IR Inten -- 18.5046 35.5033 0.8956 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.17 0.01 0.04 0.22 0.03 -0.26 0.40 -0.01 2 6 0.06 0.17 0.03 -0.20 -0.04 -0.04 0.34 -0.19 0.04 3 6 -0.26 -0.05 -0.05 0.17 -0.19 0.01 -0.11 0.32 0.01 4 6 0.24 -0.11 0.03 0.23 0.16 0.05 0.17 -0.44 -0.01 5 6 -0.01 0.18 0.02 -0.20 0.08 -0.03 -0.26 0.13 -0.03 6 6 -0.20 -0.12 -0.04 0.00 -0.23 -0.02 0.08 -0.19 0.00 7 1 -0.17 0.52 0.02 0.18 -0.15 0.02 0.02 -0.14 -0.01 8 1 -0.09 0.15 0.00 0.48 -0.09 0.07 -0.18 -0.07 -0.03 9 1 0.05 0.14 0.02 0.49 0.01 0.08 0.03 0.04 0.01 10 1 0.22 0.47 0.08 0.21 0.14 0.05 0.07 -0.06 0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.08 0.00 -0.01 -0.07 -0.05 -0.02 0.00 0.03 0.00 15 1 0.03 -0.04 0.00 -0.07 -0.03 0.01 0.07 -0.01 0.00 16 1 0.12 0.00 0.00 -0.09 -0.02 -0.03 0.20 0.00 0.04 17 6 0.07 -0.01 0.01 -0.04 0.05 0.00 0.02 -0.04 0.00 18 1 -0.07 -0.02 -0.05 -0.11 0.05 0.02 0.12 -0.04 -0.03 19 1 -0.06 -0.04 0.01 -0.08 0.06 -0.04 0.08 -0.05 0.06 43 44 45 A A A Frequencies -- 1647.6913 2647.9004 2663.5281 Red. masses -- 10.6665 1.0840 1.0861 Frc consts -- 17.0617 4.4780 4.5397 IR Inten -- 16.7912 51.2285 102.2719 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 -0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 -0.03 0.00 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 1 0.04 0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 -0.04 0.08 15 1 0.06 0.02 -0.03 0.00 0.00 -0.01 -0.06 -0.16 -0.71 16 1 0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 -0.27 17 6 0.00 -0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 18 1 0.15 -0.03 0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 19 1 0.10 -0.01 0.02 -0.17 0.34 0.73 0.00 0.00 -0.01 46 47 48 A A A Frequencies -- 2711.5654 2732.0880 2747.7652 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6093 4.7578 IR Inten -- 65.5842 102.8873 26.2517 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 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 8 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.61 0.07 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 16 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 17 6 0.00 -0.06 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 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 49 50 51 A A A Frequencies -- 2752.4951 2757.7732 2767.3054 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7762 4.8018 4.8693 IR Inten -- 46.1366 205.8768 130.6497 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 2 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 7 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 8 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 9 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 10 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 16 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 17 6 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 0.01 0.01 0.00 0.00 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 839.822552449.123712931.89850 X 0.99998 -0.00114 0.00653 Y 0.00097 0.99966 0.02608 Z -0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14896 0.73689 0.61555 Zero-point vibrational energy 355783.9 (Joules/Mol) 85.03440 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.01 139.90 203.37 324.39 366.67 (Kelvin) 423.57 487.70 565.46 590.04 628.82 654.35 818.25 883.25 919.63 954.04 1074.73 1140.59 1191.44 1229.95 1256.77 1291.31 1358.00 1397.29 1416.37 1522.29 1539.88 1572.43 1603.70 1656.79 1662.37 1672.61 1732.93 1776.88 1787.98 1791.75 1835.65 1844.72 1876.63 1939.19 2126.31 2209.03 2367.03 2370.66 3809.73 3832.22 3901.33 3930.86 3953.42 3960.22 3967.82 3981.53 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145012 Thermal correction to Enthalpy= 0.145956 Thermal correction to Gibbs Free Energy= 0.099704 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067948 Sum of electronic and thermal Free Energies= 0.021695 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.346 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.219 30.630 25.902 Vibration 1 0.593 1.984 5.980 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137908D-45 -45.860411 -105.597498 Total V=0 0.295233D+17 16.470165 37.923956 Vib (Bot) 0.183255D-59 -59.736945 -137.549398 Vib (Bot) 1 0.744667D+01 0.871962 2.007768 Vib (Bot) 2 0.211169D+01 0.324631 0.747491 Vib (Bot) 3 0.143804D+01 0.157772 0.363283 Vib (Bot) 4 0.875280D+00 -0.057853 -0.133212 Vib (Bot) 5 0.764051D+00 -0.116877 -0.269120 Vib (Bot) 6 0.648016D+00 -0.188414 -0.433840 Vib (Bot) 7 0.548155D+00 -0.261097 -0.601198 Vib (Bot) 8 0.455814D+00 -0.341212 -0.785671 Vib (Bot) 9 0.431384D+00 -0.365136 -0.840756 Vib (Bot) 10 0.396468D+00 -0.401792 -0.925160 Vib (Bot) 11 0.375595D+00 -0.425280 -0.979243 Vib (Bot) 12 0.270964D+00 -0.567089 -1.305770 Vib (Bot) 13 0.239754D+00 -0.620234 -1.428141 Vib (V=0) 0.392311D+03 2.593631 5.972055 Vib (V=0) 1 0.796344D+01 0.901101 2.074861 Vib (V=0) 2 0.267008D+01 0.426524 0.982109 Vib (V=0) 3 0.202249D+01 0.305886 0.704328 Vib (V=0) 4 0.150802D+01 0.178409 0.410801 Vib (V=0) 5 0.141311D+01 0.150177 0.345795 Vib (V=0) 6 0.131849D+01 0.120077 0.276487 Vib (V=0) 7 0.124194D+01 0.094100 0.216674 Vib (V=0) 8 0.117658D+01 0.070623 0.162616 Vib (V=0) 9 0.116037D+01 0.064598 0.148741 Vib (V=0) 10 0.113811D+01 0.056185 0.129371 Vib (V=0) 11 0.112536D+01 0.051290 0.118101 Vib (V=0) 12 0.106870D+01 0.028856 0.066444 Vib (V=0) 13 0.105451D+01 0.023051 0.053077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879063D+06 5.944020 13.686612 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006020 -0.000002791 -0.000001131 2 6 -0.000005229 -0.000005270 -0.000002671 3 6 0.000009559 -0.000022636 0.000014593 4 6 -0.000017649 0.000007791 0.000006135 5 6 0.000005471 0.000007854 -0.000009347 6 6 0.000006306 0.000001962 -0.000001301 7 1 0.000002919 -0.000000105 -0.000000539 8 1 -0.000001371 0.000001352 0.000002283 9 1 0.000000527 0.000002451 0.000001845 10 1 0.000003076 0.000000248 -0.000000824 11 16 -0.000001320 -0.000045449 0.000035332 12 8 -0.000013806 0.000048851 -0.000029267 13 8 -0.000003995 -0.000003034 -0.000004600 14 6 0.000009138 0.000013972 -0.000016197 15 1 -0.000001849 0.000003866 0.000005596 16 1 0.000002089 -0.000000668 0.000008895 17 6 0.000005908 -0.000026684 -0.000005999 18 1 -0.000002342 0.000010648 -0.000006669 19 1 -0.000003449 0.000007644 0.000003865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048851 RMS 0.000013310 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047744 RMS 0.000006902 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03737 0.04383 0.04579 Eigenvalues --- 0.05348 0.07473 0.08150 0.08911 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14504 0.15120 0.15696 0.15869 0.16008 Eigenvalues --- 0.16696 0.19257 0.20705 0.24244 0.24997 Eigenvalues --- 0.25242 0.25459 0.26354 0.26496 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40886 Eigenvalues --- 0.48205 0.49711 0.52470 0.53127 0.53999 Eigenvalues --- 0.68858 Angle between quadratic step and forces= 75.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024270 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63330 0.00001 0.00000 0.00002 0.00002 2.63332 R2 2.64565 0.00001 0.00000 0.00000 0.00000 2.64565 R3 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R4 2.65770 0.00000 0.00000 -0.00002 -0.00002 2.65769 R5 2.05950 0.00000 0.00000 0.00000 0.00000 2.05949 R6 2.65453 0.00002 0.00000 0.00005 0.00005 2.65458 R7 2.84450 0.00000 0.00000 0.00001 0.00001 2.84451 R8 2.66246 0.00002 0.00000 0.00002 0.00002 2.66248 R9 2.81652 0.00001 0.00000 0.00000 0.00000 2.81652 R10 2.63288 0.00001 0.00000 0.00002 0.00002 2.63290 R11 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R13 3.18876 -0.00005 0.00000 -0.00028 -0.00028 3.18848 R14 2.76653 0.00001 0.00000 0.00001 0.00001 2.76654 R15 3.44479 0.00001 0.00000 0.00011 0.00011 3.44490 R16 2.69682 0.00001 0.00000 0.00008 0.00008 2.69690 R17 2.09677 0.00001 0.00000 0.00003 0.00003 2.09679 R18 2.09415 -0.00001 0.00000 -0.00006 -0.00006 2.09409 R19 2.09967 -0.00001 0.00000 -0.00005 -0.00005 2.09963 R20 2.10127 -0.00001 0.00000 -0.00004 -0.00004 2.10124 A1 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A2 2.09730 0.00000 0.00000 0.00001 0.00001 2.09731 A3 2.09643 0.00000 0.00000 -0.00001 -0.00001 2.09642 A4 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A5 2.08582 0.00000 0.00000 0.00001 0.00001 2.08584 A6 2.08853 0.00000 0.00000 -0.00001 -0.00001 2.08852 A7 2.08625 0.00000 0.00000 0.00001 0.00001 2.08626 A8 2.03646 0.00001 0.00000 0.00004 0.00004 2.03651 A9 2.16012 -0.00001 0.00000 -0.00006 -0.00006 2.16006 A10 2.08047 0.00000 0.00000 -0.00002 -0.00002 2.08045 A11 2.14546 0.00000 0.00000 0.00002 0.00002 2.14548 A12 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 A13 2.10867 0.00000 0.00000 0.00001 0.00001 2.10868 A14 2.08775 0.00000 0.00000 -0.00001 -0.00001 2.08774 A15 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A16 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A17 2.09479 0.00000 0.00000 -0.00001 -0.00001 2.09479 A18 2.09568 0.00000 0.00000 0.00000 0.00000 2.09569 A19 1.91630 0.00000 0.00000 0.00009 0.00009 1.91639 A20 1.69669 0.00000 0.00000 -0.00010 -0.00010 1.69659 A21 1.87762 0.00001 0.00000 0.00005 0.00005 1.87767 A22 2.05593 0.00001 0.00000 0.00010 0.00010 2.05603 A23 1.98436 0.00000 0.00000 -0.00011 -0.00011 1.98425 A24 1.91346 0.00000 0.00000 0.00002 0.00002 1.91348 A25 1.93637 0.00000 0.00000 0.00008 0.00008 1.93645 A26 1.87510 0.00000 0.00000 -0.00007 -0.00007 1.87503 A27 1.89548 0.00001 0.00000 0.00011 0.00011 1.89559 A28 1.85354 0.00000 0.00000 -0.00003 -0.00003 1.85352 A29 2.00160 0.00000 0.00000 -0.00003 -0.00003 2.00157 A30 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A31 1.92869 0.00001 0.00000 0.00006 0.00006 1.92875 A32 1.78362 0.00000 0.00000 -0.00005 -0.00005 1.78357 A33 1.88242 -0.00001 0.00000 -0.00009 -0.00009 1.88234 A34 1.90887 0.00000 0.00000 0.00010 0.00010 1.90897 D1 -0.00340 0.00000 0.00000 -0.00001 -0.00001 -0.00340 D2 3.13592 0.00000 0.00000 0.00004 0.00004 3.13596 D3 3.14087 0.00000 0.00000 -0.00001 -0.00001 3.14086 D4 -0.00301 0.00000 0.00000 0.00004 0.00004 -0.00297 D5 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D6 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13762 D7 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D8 0.00130 0.00000 0.00000 0.00001 0.00001 0.00131 D9 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D10 3.11721 0.00000 0.00000 -0.00007 -0.00007 3.11714 D11 -3.13602 0.00000 0.00000 -0.00004 -0.00004 -3.13606 D12 -0.02210 0.00000 0.00000 -0.00012 -0.00012 -0.02222 D13 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D14 -3.12238 0.00000 0.00000 -0.00003 -0.00003 -3.12240 D15 -3.11349 0.00000 0.00000 0.00008 0.00008 -3.11340 D16 0.04897 0.00000 0.00000 0.00005 0.00005 0.04902 D17 2.93544 0.00000 0.00000 0.00036 0.00036 2.93580 D18 0.91512 0.00001 0.00000 0.00045 0.00045 0.91557 D19 -1.21581 0.00000 0.00000 0.00028 0.00028 -1.21553 D20 -0.23512 0.00000 0.00000 0.00028 0.00028 -0.23484 D21 -2.25544 0.00000 0.00000 0.00037 0.00037 -2.25507 D22 1.89682 0.00000 0.00000 0.00020 0.00020 1.89702 D23 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D24 3.13862 0.00000 0.00000 0.00005 0.00005 3.13867 D25 3.12193 0.00000 0.00000 0.00002 0.00002 3.12195 D26 -0.02278 0.00000 0.00000 0.00008 0.00008 -0.02270 D27 -0.40428 0.00000 0.00000 -0.00034 -0.00034 -0.40462 D28 1.69472 0.00000 0.00000 -0.00049 -0.00049 1.69423 D29 -2.54672 0.00000 0.00000 -0.00047 -0.00047 -2.54719 D30 2.75791 0.00000 0.00000 -0.00037 -0.00037 2.75754 D31 -1.42627 0.00000 0.00000 -0.00052 -0.00052 -1.42680 D32 0.61547 0.00000 0.00000 -0.00050 -0.00050 0.61497 D33 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D34 3.13923 0.00000 0.00000 0.00000 0.00000 3.13924 D35 -3.13872 0.00000 0.00000 -0.00005 -0.00005 -3.13877 D36 0.00075 0.00000 0.00000 -0.00005 -0.00005 0.00070 D37 0.88447 0.00000 0.00000 -0.00012 -0.00012 0.88435 D38 -1.06439 -0.00001 0.00000 -0.00015 -0.00015 -1.06454 D39 0.79613 0.00000 0.00000 0.00033 0.00033 0.79646 D40 -1.32438 0.00000 0.00000 0.00043 0.00043 -1.32395 D41 2.96088 0.00000 0.00000 0.00045 0.00045 2.96132 D42 -1.18421 0.00000 0.00000 0.00026 0.00026 -1.18395 D43 2.97846 0.00000 0.00000 0.00036 0.00036 2.97883 D44 0.98053 0.00000 0.00000 0.00038 0.00038 0.98091 D45 0.84770 0.00001 0.00000 -0.00013 -0.00013 0.84757 D46 2.96306 0.00000 0.00000 -0.00018 -0.00018 2.96287 D47 -1.30916 0.00000 0.00000 -0.00013 -0.00013 -1.30928 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000837 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-1.540284D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,17) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,14) 1.4904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6874 -DE/DX = 0.0 ! ! R14 R(11,13) 1.464 -DE/DX = 0.0 ! ! R15 R(11,14) 1.8229 -DE/DX = 0.0 ! ! R16 R(12,17) 1.4271 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1096 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1111 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1119 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7166 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1666 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1165 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8269 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5088 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6642 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5331 -DE/DX = 0.0 ! ! A8 A(2,3,17) 116.6807 -DE/DX = 0.0 ! ! A9 A(4,3,17) 123.7657 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2021 -DE/DX = 0.0 ! ! A11 A(3,4,14) 122.926 -DE/DX = 0.0 ! ! A12 A(5,4,14) 117.8615 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8179 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6191 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5627 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9031 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0229 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0739 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.7959 -DE/DX = 0.0 ! ! A20 A(12,11,14) 97.213 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.5798 -DE/DX = 0.0 ! ! A22 A(11,12,17) 117.7959 -DE/DX = 0.0 ! ! A23 A(4,14,11) 113.6956 -DE/DX = 0.0 ! ! A24 A(4,14,15) 109.6334 -DE/DX = 0.0 ! ! A25 A(4,14,16) 110.9456 -DE/DX = 0.0 ! ! A26 A(11,14,15) 107.4356 -DE/DX = 0.0 ! ! A27 A(11,14,16) 108.6029 -DE/DX = 0.0 ! ! A28 A(15,14,16) 106.2002 -DE/DX = 0.0 ! ! A29 A(3,17,12) 114.6832 -DE/DX = 0.0 ! ! A30 A(3,17,18) 111.8321 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.5057 -DE/DX = 0.0 ! ! A32 A(12,17,18) 102.1936 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.8548 -DE/DX = 0.0 ! ! A34 A(18,17,19) 109.37 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1946 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.6749 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9583 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1722 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1061 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7725 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9533 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0746 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1888 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.603 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.6804 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -1.2663 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0942 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.8989 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.3897 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 2.8056 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 168.1884 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) 52.4325 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -69.6606 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -13.4713 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) -129.2273 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) 108.6797 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0084 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.8298 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.8735 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.305 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -23.1635 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 97.1004 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -145.9165 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 158.0167 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -81.7194 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 35.2636 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0138 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.8647 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.8354 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0431 -DE/DX = 0.0 ! ! D37 D(13,11,12,17) 50.6765 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -60.9848 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 45.6149 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -75.8813 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 169.6457 -DE/DX = 0.0 ! ! D42 D(13,11,14,4) -67.8504 -DE/DX = 0.0 ! ! D43 D(13,11,14,15) 170.6533 -DE/DX = 0.0 ! ! D44 D(13,11,14,16) 56.1804 -DE/DX = 0.0 ! ! D45 D(11,12,17,3) 48.5694 -DE/DX = 0.0 ! ! D46 D(11,12,17,18) 169.7706 -DE/DX = 0.0 ! ! D47 D(11,12,17,19) -75.0091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-106|Freq|RPM6|ZDO|C8H8O2S1|WQT14|15-Feb-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,2.8432979072,-0.8902133451,-0.0207615862|C,1. 6228357596,-1.3938763048,0.4248655177|C,0.4887946005,-0.5662415732,0.5 080716477|C,0.5879306818,0.7839077391,0.1332469865|C,1.8258806232,1.28 29641806,-0.3178180564|C,2.9438911045,0.4551430191,-0.3948483777|H,3.7 141630265,-1.5401057519,-0.0802712909|H,1.5470416946,-2.4429752206,0.7 101615237|H,1.9097018755,2.3277457884,-0.6127104002|H,3.8941412341,0.8 530043948,-0.7472751589|S,-2.1883604011,0.9181359551,0.1815755011|O,-1 .8371843884,-0.3018536001,1.2931888586|O,-2.366644386,0.338489268,-1.1 508927422|C,-0.5581874268,1.7332970347,0.213772841|H,-0.4955318197,2.3 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Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 18:31:21 2017.